Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7976. 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 08-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivi ty\ExoTS_opt&freq_from prod.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.97782 -2.25296 -2.87725 C 3.42681 -2.30711 -2.87727 C 2.56882 0.0664 -2.87725 C 1.48936 -0.90173 -2.87655 H 1.60453 -2.79966 -3.78045 H 1.6045 -2.80065 -1.97466 H 0.85166 -0.7195 -3.77883 H 0.85325 -0.71992 -1.97305 C 3.97438 -1.57704 -4.12034 H 5.0941 -1.58401 -4.13373 H 3.62388 -2.11649 -5.03693 C 3.45601 -0.14502 -4.12072 H 4.31177 0.57709 -4.13539 H 2.84071 0.0443 -5.03699 H 2.18773 1.12066 -2.87722 H 3.80789 -3.36136 -2.87727 C 3.7343 0.18279 -0.99087 H 3.12034 0.37355 -0.074 C 4.25149 -1.24965 -0.99054 H 3.90017 -1.78849 -0.0739 C 5.45772 -1.20506 -0.96574 C 4.68705 0.91715 -0.96722 O 5.8508 0.12809 -0.98261 O 6.28486 -2.0744 -0.95612 O 4.77358 2.11303 -0.91854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.45 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4368 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5421 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.121 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.3148 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.45 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5421 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.121 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.2204 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5229 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1198 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.523 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.2032 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.1198 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.2073 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.39 calculate D2E/DX2 analytically ! ! R25 R(21,24) 1.2 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.4061 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.2 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.0144 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.353 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.3548 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.2543 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2568 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.4693 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 109.7047 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 112.0132 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 109.8128 calculate D2E/DX2 analytically ! ! A10 A(9,2,16) 108.9371 calculate D2E/DX2 analytically ! ! A11 A(9,2,19) 108.3158 calculate D2E/DX2 analytically ! ! A12 A(16,2,19) 107.9697 calculate D2E/DX2 analytically ! ! A13 A(4,3,12) 109.7032 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 112.0142 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 115.1721 calculate D2E/DX2 analytically ! ! A16 A(12,3,15) 108.9378 calculate D2E/DX2 analytically ! ! A17 A(12,3,17) 112.9702 calculate D2E/DX2 analytically ! ! A18 A(15,3,17) 97.4186 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.0136 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.2575 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.2544 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.3553 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.3532 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.4686 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 111.207 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 108.6987 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 108.9356 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 107.4686 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.2543 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.2569 calculate D2E/DX2 analytically ! ! A31 A(3,12,9) 108.9376 calculate D2E/DX2 analytically ! ! A32 A(3,12,13) 111.2113 calculate D2E/DX2 analytically ! ! A33 A(3,12,14) 108.6923 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.2576 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.2551 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 107.4672 calculate D2E/DX2 analytically ! ! A37 A(3,17,18) 114.6288 calculate D2E/DX2 analytically ! ! A38 A(3,17,19) 97.4195 calculate D2E/DX2 analytically ! ! A39 A(3,17,22) 117.6673 calculate D2E/DX2 analytically ! ! A40 A(18,17,19) 110.2576 calculate D2E/DX2 analytically ! ! A41 A(18,17,22) 108.3061 calculate D2E/DX2 analytically ! ! A42 A(19,17,22) 107.7682 calculate D2E/DX2 analytically ! ! A43 A(2,19,17) 107.97 calculate D2E/DX2 analytically ! ! A44 A(2,19,20) 109.6094 calculate D2E/DX2 analytically ! ! A45 A(2,19,21) 112.9274 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 110.2562 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 107.7317 calculate D2E/DX2 analytically ! ! A48 A(20,19,21) 108.3253 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.5244 calculate D2E/DX2 analytically ! ! A50 A(19,21,24) 131.4583 calculate D2E/DX2 analytically ! ! A51 A(23,21,24) 120.0 calculate D2E/DX2 analytically ! ! A52 A(17,22,23) 108.2196 calculate D2E/DX2 analytically ! ! A53 A(17,22,25) 131.7721 calculate D2E/DX2 analytically ! ! A54 A(23,22,25) 120.0 calculate D2E/DX2 analytically ! ! A55 A(21,23,22) 107.7 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -58.9243 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 179.97 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,19) 60.0117 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 62.9161 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,16) -58.1895 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,19) -178.1478 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 179.2309 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,16) 58.1252 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,19) -61.8331 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0511 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.8004 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.6934 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.6937 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0557 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.5619 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.7998 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.4509 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0553 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 178.7413 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) -63.1427 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,12) 57.0262 calculate D2E/DX2 analytically ! ! D22 D(16,2,9,10) -58.3163 calculate D2E/DX2 analytically ! ! D23 D(16,2,9,11) 59.7996 calculate D2E/DX2 analytically ! ! D24 D(16,2,9,12) 179.9685 calculate D2E/DX2 analytically ! ! D25 D(19,2,9,10) 58.8869 calculate D2E/DX2 analytically ! ! D26 D(19,2,9,11) 177.0029 calculate D2E/DX2 analytically ! ! D27 D(19,2,9,12) -62.8282 calculate D2E/DX2 analytically ! ! D28 D(1,2,19,17) -57.635 calculate D2E/DX2 analytically ! ! D29 D(1,2,19,20) 62.4932 calculate D2E/DX2 analytically ! ! D30 D(1,2,19,21) -176.6366 calculate D2E/DX2 analytically ! ! D31 D(9,2,19,17) 62.1516 calculate D2E/DX2 analytically ! ! D32 D(9,2,19,20) -177.7202 calculate D2E/DX2 analytically ! ! D33 D(9,2,19,21) -56.85 calculate D2E/DX2 analytically ! ! D34 D(16,2,19,17) 179.9746 calculate D2E/DX2 analytically ! ! D35 D(16,2,19,20) -59.8972 calculate D2E/DX2 analytically ! ! D36 D(16,2,19,21) 60.9731 calculate D2E/DX2 analytically ! ! D37 D(12,3,4,1) 58.8657 calculate D2E/DX2 analytically ! ! D38 D(12,3,4,7) -62.9799 calculate D2E/DX2 analytically ! ! D39 D(12,3,4,8) -179.2942 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) 179.9719 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 58.1263 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) -58.188 calculate D2E/DX2 analytically ! ! D43 D(17,3,4,1) -69.9134 calculate D2E/DX2 analytically ! ! D44 D(17,3,4,7) 168.241 calculate D2E/DX2 analytically ! ! D45 D(17,3,4,8) 51.9267 calculate D2E/DX2 analytically ! ! D46 D(4,3,12,9) -57.0889 calculate D2E/DX2 analytically ! ! D47 D(4,3,12,13) -178.8122 calculate D2E/DX2 analytically ! ! D48 D(4,3,12,14) 63.0751 calculate D2E/DX2 analytically ! ! D49 D(15,3,12,9) 179.968 calculate D2E/DX2 analytically ! ! D50 D(15,3,12,13) 58.2447 calculate D2E/DX2 analytically ! ! D51 D(15,3,12,14) -59.868 calculate D2E/DX2 analytically ! ! D52 D(17,3,12,9) 72.8888 calculate D2E/DX2 analytically ! ! D53 D(17,3,12,13) -48.8345 calculate D2E/DX2 analytically ! ! D54 D(17,3,12,14) -166.9472 calculate D2E/DX2 analytically ! ! D55 D(4,3,17,18) -54.9837 calculate D2E/DX2 analytically ! ! D56 D(4,3,17,19) 61.3635 calculate D2E/DX2 analytically ! ! D57 D(4,3,17,22) 175.9299 calculate D2E/DX2 analytically ! ! D58 D(12,3,17,18) 177.8732 calculate D2E/DX2 analytically ! ! D59 D(12,3,17,19) -65.7796 calculate D2E/DX2 analytically ! ! D60 D(12,3,17,22) 48.7868 calculate D2E/DX2 analytically ! ! D61 D(15,3,17,18) 63.6272 calculate D2E/DX2 analytically ! ! D62 D(15,3,17,19) 179.9743 calculate D2E/DX2 analytically ! ! D63 D(15,3,17,22) -65.4593 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,3) 0.0506 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 122.3514 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -119.1437 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,3) -122.2415 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) 0.0593 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 118.5642 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,3) 119.2527 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -118.4465 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) 0.0584 calculate D2E/DX2 analytically ! ! D73 D(3,17,19,2) 0.029 calculate D2E/DX2 analytically ! ! D74 D(3,17,19,20) -119.6917 calculate D2E/DX2 analytically ! ! D75 D(3,17,19,21) 122.2833 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,2) 119.7665 calculate D2E/DX2 analytically ! ! D77 D(18,17,19,20) 0.0458 calculate D2E/DX2 analytically ! ! D78 D(18,17,19,21) -117.9792 calculate D2E/DX2 analytically ! ! D79 D(22,17,19,2) -122.2094 calculate D2E/DX2 analytically ! ! D80 D(22,17,19,20) 118.0699 calculate D2E/DX2 analytically ! ! D81 D(22,17,19,21) 0.0449 calculate D2E/DX2 analytically ! ! D82 D(3,17,22,23) -107.3251 calculate D2E/DX2 analytically ! ! D83 D(3,17,22,25) 73.7546 calculate D2E/DX2 analytically ! ! D84 D(18,17,22,23) 120.6791 calculate D2E/DX2 analytically ! ! D85 D(18,17,22,25) -58.2412 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) 1.4053 calculate D2E/DX2 analytically ! ! D87 D(19,17,22,25) -177.5149 calculate D2E/DX2 analytically ! ! D88 D(2,19,21,23) 117.6483 calculate D2E/DX2 analytically ! ! D89 D(2,19,21,24) -60.7971 calculate D2E/DX2 analytically ! ! D90 D(17,19,21,23) -1.4913 calculate D2E/DX2 analytically ! ! D91 D(17,19,21,24) -179.9367 calculate D2E/DX2 analytically ! ! D92 D(20,19,21,23) -120.7538 calculate D2E/DX2 analytically ! ! D93 D(20,19,21,24) 60.8009 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,22) 2.3548 calculate D2E/DX2 analytically ! ! D95 D(24,21,23,22) -178.9905 calculate D2E/DX2 analytically ! ! D96 D(17,22,23,21) -2.3226 calculate D2E/DX2 analytically ! ! D97 D(25,22,23,21) 176.7476 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 150 maximum allowed number of steps= 150. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977821 -2.252962 -2.877245 2 6 0 3.426810 -2.307107 -2.877275 3 6 0 2.568820 0.066404 -2.877252 4 6 0 1.489365 -0.901726 -2.876550 5 1 0 1.604529 -2.799659 -3.780448 6 1 0 1.604497 -2.800646 -1.974658 7 1 0 0.851658 -0.719504 -3.778834 8 1 0 0.853254 -0.719917 -1.973053 9 6 0 3.974379 -1.577036 -4.120340 10 1 0 5.094099 -1.584006 -4.133726 11 1 0 3.623882 -2.116489 -5.036927 12 6 0 3.456015 -0.145023 -4.120722 13 1 0 4.311773 0.577090 -4.135390 14 1 0 2.840711 0.044303 -5.036994 15 1 0 2.187732 1.120659 -2.877220 16 1 0 3.807886 -3.361358 -2.877273 17 6 0 3.734299 0.182789 -0.990865 18 1 0 3.120337 0.373549 -0.073995 19 6 0 4.251490 -1.249653 -0.990538 20 1 0 3.900167 -1.788491 -0.073901 21 6 0 5.457724 -1.205063 -0.965744 22 6 0 4.687047 0.917148 -0.967217 23 8 0 5.850798 0.128094 -0.982613 24 8 0 6.284863 -2.074401 -0.956123 25 8 0 4.773576 2.113034 -0.918541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450000 0.000000 3 C 2.393479 2.523827 0.000000 4 C 1.436812 2.393489 1.450000 0.000000 5 H 1.119821 2.092615 3.155937 2.105337 0.000000 6 H 1.119818 2.092635 3.156671 2.105365 1.805790 7 H 2.105374 3.156692 2.092641 1.119818 2.212208 8 H 2.105337 3.155944 2.092617 1.119821 2.855945 9 C 2.447121 1.542091 2.494345 2.859781 2.688218 10 H 3.425993 2.209388 3.267968 3.878157 3.712103 11 H 2.718890 2.176986 3.246902 3.270938 2.474519 12 C 2.859143 2.494318 1.542087 2.447095 3.254363 13 H 3.878073 3.268732 2.209433 3.426012 4.342532 14 H 3.269024 3.246079 2.176901 2.718202 3.345919 15 H 3.380146 3.644846 1.121018 2.139570 4.065076 16 H 2.139551 1.121010 3.644838 3.380138 2.446633 17 C 3.546339 3.138896 2.220437 3.125973 4.605723 18 H 4.007756 3.890786 2.873457 3.484352 5.109277 19 C 3.120234 2.314752 2.850101 3.362652 4.146386 20 H 3.430726 2.889971 3.615508 3.801731 4.475589 21 C 4.106294 2.998844 3.690021 4.414869 5.031143 22 C 4.586688 3.953776 2.976388 4.144759 5.588456 23 O 4.925343 3.923731 3.790098 4.865144 5.867744 24 O 4.719449 3.451585 4.699229 5.297169 5.514375 25 O 5.542084 5.018772 3.589734 4.869150 6.509065 6 7 8 9 10 6 H 0.000000 7 H 2.855341 0.000000 8 H 2.212194 1.805782 0.000000 9 C 3.423084 3.256282 3.884188 0.000000 10 H 4.280082 4.344147 4.837346 1.119822 0.000000 11 H 3.731417 3.349566 4.360518 1.119817 1.805782 12 C 3.884075 2.688790 3.423061 1.522945 2.180404 13 H 4.838099 3.712234 4.280103 2.180440 2.298341 14 H 4.358883 2.474409 3.731186 2.180412 2.923190 15 H 4.065884 2.446263 2.446645 3.466268 4.164251 16 H 2.446228 4.065894 4.065056 2.180996 2.528240 17 C 3.795364 4.110538 3.174900 3.598365 3.853335 18 H 3.998225 4.479676 3.153054 4.572425 4.920281 19 C 3.221900 4.428827 3.576865 3.159054 3.271300 20 H 3.147607 4.915554 3.745972 4.052639 4.236680 21 C 4.290821 5.418956 4.738268 3.505731 3.211219 22 C 4.933462 5.029317 4.288316 4.083018 4.055643 23 O 5.252879 5.790395 5.164837 4.034073 3.665159 24 O 4.844653 6.270818 5.689565 3.949427 3.428639 25 O 5.941607 5.620142 4.950408 4.950439 4.910016 11 12 13 14 15 11 H 0.000000 12 C 2.180433 0.000000 13 H 2.922556 1.119814 0.000000 14 H 2.298343 1.119820 1.805762 0.000000 15 H 4.148010 2.181007 2.527846 2.499909 0.000000 16 H 2.499532 3.466236 4.165109 4.147090 4.765856 17 C 4.655049 3.159257 3.221332 4.145942 2.613389 18 H 5.575350 4.093603 4.237437 4.981761 3.047293 19 C 4.185517 3.413361 3.637405 4.476429 3.665658 20 H 4.981519 4.390332 4.718165 5.395727 4.387959 21 C 4.557215 3.883865 3.812601 4.998475 4.444724 22 C 5.186118 3.547991 3.208394 4.553449 3.152158 23 O 5.141476 3.956931 3.536976 5.050312 4.241789 24 O 4.871914 4.662570 4.585981 5.744962 5.539450 25 O 6.014297 4.133854 3.594510 4.997727 3.392318 16 17 18 19 20 16 H 0.000000 17 C 4.015585 0.000000 18 H 4.720235 1.119817 0.000000 19 C 2.866330 1.522950 2.180446 0.000000 20 H 3.215792 2.180431 2.298380 1.119820 0.000000 21 C 3.320469 2.212907 2.958142 1.207312 1.887261 22 C 4.767269 1.203151 1.883593 2.210268 2.955956 23 O 4.465367 2.117222 2.888122 2.110933 2.881669 24 O 3.388582 3.406095 4.096929 2.194538 2.558678 25 O 5.893909 2.193439 2.544065 3.403737 4.086338 21 22 23 24 25 21 C 0.000000 22 C 2.257814 0.000000 23 O 1.390000 1.406115 0.000000 24 O 1.200000 3.391535 2.245017 0.000000 25 O 3.388223 1.200000 2.259314 4.451967 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.445137 0.534107 -0.887203 2 6 0 -1.458626 1.215588 -0.071802 3 6 0 -1.177748 -1.291493 0.001421 4 6 0 -2.284816 -0.893140 -0.846056 5 1 0 -3.463905 0.820494 -0.521015 6 1 0 -2.349686 0.904800 -1.939566 7 1 0 -3.217402 -1.377052 -0.458623 8 1 0 -2.101846 -1.292551 -1.876101 9 6 0 -1.575814 0.741407 1.390889 10 1 0 -0.808844 1.236082 2.039775 11 1 0 -2.584333 1.030623 1.782340 12 6 0 -1.407091 -0.771522 1.434970 13 1 0 -0.554922 -1.047196 2.107127 14 1 0 -2.330124 -1.252677 1.847882 15 1 0 -1.052969 -2.405070 0.033933 16 1 0 -1.583391 2.329158 -0.104347 17 6 0 0.839195 -0.799878 -0.786357 18 1 0 1.049112 -1.197038 -1.812119 19 6 0 0.669465 0.712921 -0.831168 20 1 0 0.792138 1.085925 -1.879889 21 6 0 1.539147 1.200823 -0.150574 22 6 0 1.786913 -1.042425 -0.085948 23 8 0 2.294298 0.174011 0.403955 24 8 0 1.798487 2.343528 0.108208 25 8 0 2.318869 -2.076766 0.209282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2453286 0.7245226 0.5794394 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 484.4838137476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.244288775318 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 64 NOA= 35 NOB= 35 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=895492. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 78. LinEq1: Iter= 0 NonCon= 75 RMS=1.34D-02 Max=1.36D-01 NDo= 75 AX will form 78 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 75 RMS=2.76D-03 Max=2.44D-02 NDo= 78 LinEq1: Iter= 2 NonCon= 75 RMS=6.92D-04 Max=7.67D-03 NDo= 78 LinEq1: Iter= 3 NonCon= 75 RMS=1.62D-04 Max=2.01D-03 NDo= 78 LinEq1: Iter= 4 NonCon= 75 RMS=3.72D-05 Max=4.82D-04 NDo= 78 LinEq1: Iter= 5 NonCon= 75 RMS=6.64D-06 Max=8.87D-05 NDo= 78 LinEq1: Iter= 6 NonCon= 75 RMS=1.25D-06 Max=1.11D-05 NDo= 78 LinEq1: Iter= 7 NonCon= 72 RMS=2.31D-07 Max=1.79D-06 NDo= 78 LinEq1: Iter= 8 NonCon= 27 RMS=3.16D-08 Max=3.56D-07 NDo= 78 LinEq1: Iter= 9 NonCon= 0 RMS=4.70D-09 Max=6.16D-08 NDo= 78 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.62793 -1.48779 -1.46973 -1.37309 -1.23775 Alpha occ. eigenvalues -- -1.20662 -1.17233 -1.06026 -0.89081 -0.88098 Alpha occ. eigenvalues -- -0.82245 -0.76321 -0.68921 -0.68340 -0.66267 Alpha occ. eigenvalues -- -0.65522 -0.62222 -0.60601 -0.59228 -0.57568 Alpha occ. eigenvalues -- -0.56954 -0.53000 -0.52461 -0.52253 -0.50377 Alpha occ. eigenvalues -- -0.48808 -0.48399 -0.47600 -0.46019 -0.43572 Alpha occ. eigenvalues -- -0.43316 -0.41181 -0.40884 -0.39019 -0.34215 Alpha virt. eigenvalues -- -0.05268 -0.03529 0.06293 0.07487 0.09518 Alpha virt. eigenvalues -- 0.10283 0.10619 0.10713 0.11425 0.11842 Alpha virt. eigenvalues -- 0.12127 0.12348 0.12931 0.13146 0.13311 Alpha virt. eigenvalues -- 0.13703 0.14458 0.14658 0.14705 0.15285 Alpha virt. eigenvalues -- 0.15418 0.15881 0.16096 0.16174 0.16335 Alpha virt. eigenvalues -- 0.17029 0.22298 0.24839 0.25144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173442 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.979926 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.975168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167457 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890557 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.896146 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.889076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.896001 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.180933 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.882783 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.899113 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175575 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.884001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897491 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.887082 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.877403 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.283380 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850683 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.285857 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.855942 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.640198 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.634184 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.307047 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.300187 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 C 0.000000 22 C 0.000000 23 O 0.000000 24 O 0.000000 25 O 6.290369 Mulliken charges: 1 1 C -0.173442 2 C 0.020074 3 C 0.024832 4 C -0.167457 5 H 0.109443 6 H 0.103854 7 H 0.110924 8 H 0.103999 9 C -0.180933 10 H 0.117217 11 H 0.100887 12 C -0.175575 13 H 0.115999 14 H 0.102509 15 H 0.112918 16 H 0.122597 17 C -0.283380 18 H 0.149317 19 C -0.285857 20 H 0.144058 21 C 0.359802 22 C 0.365816 23 O -0.307047 24 O -0.300187 25 O -0.290369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039855 2 C 0.142670 3 C 0.137750 4 C 0.047467 9 C 0.037171 12 C 0.042932 17 C -0.134064 19 C -0.141798 21 C 0.359802 22 C 0.365816 23 O -0.307047 24 O -0.300187 25 O -0.290369 APT charges: 1 1 C -0.173442 2 C 0.020074 3 C 0.024832 4 C -0.167457 5 H 0.109443 6 H 0.103854 7 H 0.110924 8 H 0.103999 9 C -0.180933 10 H 0.117217 11 H 0.100887 12 C -0.175575 13 H 0.115999 14 H 0.102509 15 H 0.112918 16 H 0.122597 17 C -0.283380 18 H 0.149317 19 C -0.285857 20 H 0.144058 21 C 0.359802 22 C 0.365816 23 O -0.307047 24 O -0.300187 25 O -0.290369 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039855 2 C 0.142670 3 C 0.137750 4 C 0.047467 9 C 0.037171 12 C 0.042932 17 C -0.134064 19 C -0.141798 21 C 0.359802 22 C 0.365816 23 O -0.307047 24 O -0.300187 25 O -0.290369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3389 Y= -0.6899 Z= -1.8011 Tot= 8.5590 N-N= 4.844838137476D+02 E-N=-8.675901481285D+02 KE=-4.876847474198D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.706 -5.007 82.798 -12.852 0.428 52.645 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006660587 -0.060766469 0.024496678 2 6 0.069626623 0.000741030 -0.011849726 3 6 0.047131443 0.070367916 -0.007440972 4 6 -0.043175806 0.041120865 0.026547180 5 1 -0.001908549 -0.007546686 -0.004730521 6 1 -0.005190585 -0.006176797 0.003740539 7 1 -0.005739121 0.004870826 -0.004649822 8 1 -0.008009613 0.001340086 0.003732640 9 6 0.001776951 0.004454424 0.031890850 10 1 -0.000711855 -0.001272536 0.001987914 11 1 -0.000530364 -0.002477589 0.001098813 12 6 0.006101901 -0.003029825 0.032848079 13 1 -0.001319214 0.000419110 0.001789166 14 1 -0.002252577 0.001569272 0.001579141 15 1 0.009096592 -0.003577036 0.012434147 16 1 0.007864051 0.011510584 0.018907364 17 6 -0.404261737 -0.286920467 -0.043054456 18 1 -0.028936661 -0.003564263 -0.012288615 19 6 -0.470149200 -0.061151391 -0.028900382 20 1 -0.023626591 -0.015118151 -0.011511103 21 6 0.335483871 0.012499838 -0.022553829 22 6 0.282684540 0.209308145 -0.022593928 23 8 0.108504025 0.050733493 0.002541190 24 8 0.094777494 -0.053984331 0.002386313 25 8 0.039424970 0.096649951 0.003593340 ------------------------------------------------------------------- Cartesian Forces: Max 0.470149200 RMS 0.101579554 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.477566965 RMS 0.054135155 Search for a saddle point. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01457 -0.00590 0.00101 0.00299 0.00402 Eigenvalues --- 0.00790 0.01151 0.01244 0.01543 0.01928 Eigenvalues --- 0.02134 0.02541 0.02761 0.03048 0.03092 Eigenvalues --- 0.03382 0.03540 0.03659 0.03686 0.03748 Eigenvalues --- 0.03877 0.03928 0.04033 0.04223 0.04478 Eigenvalues --- 0.05055 0.05215 0.05812 0.06216 0.06460 Eigenvalues --- 0.06816 0.06863 0.07343 0.08165 0.08434 Eigenvalues --- 0.08777 0.09406 0.11197 0.11890 0.15680 Eigenvalues --- 0.17976 0.19269 0.19699 0.23538 0.27296 Eigenvalues --- 0.30220 0.31927 0.32203 0.32302 0.32404 Eigenvalues --- 0.32600 0.32749 0.33558 0.33719 0.34213 Eigenvalues --- 0.34485 0.34847 0.36542 0.39561 0.41191 Eigenvalues --- 0.42185 0.45972 0.55121 0.56390 0.63325 Eigenvalues --- 1.08055 1.22621 1.43502 1.56290 Eigenvectors required to have negative eigenvalues: R7 R11 D79 D75 D80 1 0.76443 0.47565 0.09837 -0.09725 0.09253 A18 D92 D78 A45 A39 1 -0.09139 -0.08573 -0.08296 -0.07915 -0.07699 RFO step: Lambda0=8.092560126D-02 Lambda=-3.20157998D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.03103406 RMS(Int)= 0.00377909 Iteration 2 RMS(Cart)= 0.00610662 RMS(Int)= 0.00022494 Iteration 3 RMS(Cart)= 0.00000783 RMS(Int)= 0.00022487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74010 0.04404 0.00000 0.00422 0.00451 2.74461 R2 2.71518 0.08543 0.00000 0.02515 0.02525 2.74043 R3 2.11616 0.00814 0.00000 0.00391 0.00391 2.12006 R4 2.11615 0.00777 0.00000 0.00234 0.00234 2.11849 R5 2.91413 -0.02181 0.00000 -0.02555 -0.02545 2.88868 R6 2.11840 -0.00815 0.00000 -0.00616 -0.00616 2.11224 R7 4.37425 -0.07703 0.00000 0.25447 0.25452 4.62877 R8 2.74010 0.04176 0.00000 0.01297 0.01276 2.75286 R9 2.91412 -0.02360 0.00000 -0.01135 -0.01143 2.90269 R10 2.11842 -0.00646 0.00000 -0.00188 -0.00188 2.11654 R11 4.19602 -0.07898 0.00000 -0.03422 -0.03432 4.16170 R12 2.11615 0.00781 0.00000 0.00238 0.00238 2.11853 R13 2.11615 0.00778 0.00000 0.00159 0.00159 2.11775 R14 2.11616 -0.00073 0.00000 0.00083 0.00083 2.11698 R15 2.11615 0.00046 0.00000 0.00234 0.00234 2.11849 R16 2.87795 0.01520 0.00000 0.00294 0.00296 2.88091 R17 2.11614 -0.00076 0.00000 0.00011 0.00011 2.11625 R18 2.11615 0.00021 0.00000 0.00062 0.00062 2.11678 R19 2.11615 0.00520 0.00000 -0.00335 -0.00335 2.11280 R20 2.87796 0.00141 0.00000 -0.01513 -0.01500 2.86296 R21 2.27363 0.47757 0.00000 0.07745 0.07733 2.35095 R22 2.11615 0.00526 0.00000 -0.00877 -0.00877 2.10738 R23 2.28149 0.46800 0.00000 0.06833 0.06861 2.35009 R24 2.62672 0.09143 0.00000 0.01718 0.01709 2.64381 R25 2.26767 0.10446 0.00000 0.01195 0.01195 2.27962 R26 2.65717 0.07808 0.00000 0.00283 0.00251 2.65968 R27 2.26767 0.09931 0.00000 0.01086 0.01086 2.27854 A1 1.95502 -0.01061 0.00000 -0.00023 0.00011 1.95513 A2 1.89112 0.00185 0.00000 -0.00437 -0.00445 1.88666 A3 1.89115 0.00439 0.00000 0.00460 0.00447 1.89562 A4 1.92430 0.00161 0.00000 0.00124 0.00111 1.92542 A5 1.92434 0.00665 0.00000 0.00088 0.00080 1.92514 A6 1.87569 -0.00368 0.00000 -0.00224 -0.00218 1.87352 A7 1.91471 0.01543 0.00000 0.02499 0.02390 1.93861 A8 1.95500 0.00189 0.00000 0.02071 0.01990 1.97490 A9 1.91659 -0.00855 0.00000 -0.03711 -0.03670 1.87990 A10 1.90131 0.00650 0.00000 0.02019 0.01953 1.92084 A11 1.89047 -0.01608 0.00000 -0.03016 -0.03004 1.86043 A12 1.88443 -0.00007 0.00000 -0.00047 -0.00016 1.88427 A13 1.91468 0.01882 0.00000 0.00737 0.00684 1.92152 A14 1.95502 0.00070 0.00000 -0.00377 -0.00351 1.95151 A15 2.01013 -0.01339 0.00000 0.01203 0.01192 2.02205 A16 1.90132 0.00413 0.00000 -0.00408 -0.00404 1.89728 A17 1.97170 -0.01716 0.00000 0.00391 0.00414 1.97584 A18 1.70027 0.00572 0.00000 -0.01928 -0.01940 1.68088 A19 1.95501 -0.01257 0.00000 0.00250 0.00233 1.95734 A20 1.92436 0.00301 0.00000 -0.00372 -0.00371 1.92065 A21 1.92430 0.00652 0.00000 0.00227 0.00234 1.92664 A22 1.89116 0.00111 0.00000 -0.00158 -0.00154 1.88961 A23 1.89112 0.00611 0.00000 0.00162 0.00167 1.89279 A24 1.87568 -0.00391 0.00000 -0.00121 -0.00123 1.87445 A25 1.94093 -0.00555 0.00000 0.00103 0.00085 1.94178 A26 1.89715 -0.00422 0.00000 -0.00601 -0.00598 1.89117 A27 1.90128 0.01151 0.00000 0.00757 0.00781 1.90910 A28 1.87568 0.00225 0.00000 -0.00058 -0.00055 1.87514 A29 1.92430 -0.00608 0.00000 -0.00302 -0.00300 1.92130 A30 1.92435 0.00193 0.00000 0.00082 0.00065 1.92500 A31 1.90132 0.00962 0.00000 0.00925 0.00930 1.91062 A32 1.94100 -0.00306 0.00000 -0.00407 -0.00399 1.93701 A33 1.89704 -0.00572 0.00000 -0.00212 -0.00223 1.89481 A34 1.92436 -0.00656 0.00000 -0.00132 -0.00128 1.92308 A35 1.92431 0.00359 0.00000 -0.00297 -0.00303 1.92128 A36 1.87566 0.00201 0.00000 0.00097 0.00097 1.87662 A37 2.00065 -0.01678 0.00000 -0.01098 -0.01103 1.98962 A38 1.70029 0.01469 0.00000 0.02728 0.02724 1.72753 A39 2.05368 -0.00253 0.00000 -0.02735 -0.02752 2.02616 A40 1.92436 0.00798 0.00000 0.00290 0.00282 1.92718 A41 1.89030 0.02133 0.00000 0.01805 0.01785 1.90815 A42 1.88091 -0.02693 0.00000 -0.00838 -0.00787 1.87304 A43 1.88443 0.00724 0.00000 -0.03248 -0.03286 1.85157 A44 1.91304 -0.01508 0.00000 -0.00246 -0.00196 1.91108 A45 1.97096 0.00391 0.00000 -0.02196 -0.02237 1.94858 A46 1.92433 0.01002 0.00000 0.02578 0.02543 1.94977 A47 1.88027 -0.02537 0.00000 0.00117 0.00052 1.88079 A48 1.89063 0.01937 0.00000 0.03099 0.03066 1.92129 A49 1.89411 0.01317 0.00000 0.00134 0.00177 1.89588 A50 2.29438 0.02916 0.00000 0.01273 0.01250 2.30688 A51 2.09440 -0.04232 0.00000 -0.01425 -0.01447 2.07992 A52 1.88879 0.01403 0.00000 0.00752 0.00737 1.89616 A53 2.29986 0.02963 0.00000 0.00418 0.00426 2.30411 A54 2.09440 -0.04366 0.00000 -0.01164 -0.01157 2.08283 A55 1.87972 0.02528 0.00000 -0.00157 -0.00175 1.87797 D1 -1.02842 0.01755 0.00000 0.02835 0.02864 -0.99978 D2 3.14107 -0.00256 0.00000 -0.02811 -0.02830 3.11277 D3 1.04740 0.00206 0.00000 -0.01593 -0.01594 1.03147 D4 1.09809 0.01403 0.00000 0.02678 0.02708 1.12517 D5 -1.01560 -0.00608 0.00000 -0.02968 -0.02986 -1.04546 D6 -3.10927 -0.00146 0.00000 -0.01750 -0.01750 -3.12676 D7 3.12817 0.01302 0.00000 0.02426 0.02450 -3.13051 D8 1.01448 -0.00709 0.00000 -0.03220 -0.03244 0.98204 D9 -1.07919 -0.00247 0.00000 -0.02002 -0.02007 -1.09926 D10 0.00089 0.00105 0.00000 -0.00974 -0.00969 -0.00880 D11 2.10836 -0.00389 0.00000 -0.01264 -0.01265 2.09572 D12 -2.10650 -0.00279 0.00000 -0.01503 -0.01502 -2.12151 D13 -2.10650 0.00469 0.00000 -0.00489 -0.00488 -2.11138 D14 0.00097 -0.00025 0.00000 -0.00779 -0.00784 -0.00686 D15 2.06930 0.00085 0.00000 -0.01018 -0.01020 2.05909 D16 2.10835 0.00410 0.00000 -0.00345 -0.00338 2.10498 D17 -2.06736 -0.00083 0.00000 -0.00635 -0.00633 -2.07369 D18 0.00097 0.00026 0.00000 -0.00874 -0.00870 -0.00774 D19 3.11962 -0.00659 0.00000 -0.02469 -0.02489 3.09473 D20 -1.10205 -0.00974 0.00000 -0.02852 -0.02876 -1.13081 D21 0.99529 -0.00310 0.00000 -0.02662 -0.02693 0.96836 D22 -1.01781 0.00987 0.00000 0.03012 0.03031 -0.98751 D23 1.04370 0.00672 0.00000 0.02628 0.02644 1.07014 D24 3.14104 0.01336 0.00000 0.02818 0.02827 -3.11388 D25 1.02777 0.00442 0.00000 0.02387 0.02378 1.05155 D26 3.08928 0.00127 0.00000 0.02004 0.01991 3.10919 D27 -1.09656 0.00791 0.00000 0.02193 0.02174 -1.07482 D28 -1.00592 -0.01308 0.00000 -0.01276 -0.01282 -1.01874 D29 1.09071 -0.00537 0.00000 -0.00248 -0.00281 1.08791 D30 -3.08289 0.01129 0.00000 0.02062 0.01983 -3.06306 D31 1.08475 -0.00908 0.00000 -0.02246 -0.02171 1.06304 D32 -3.10180 -0.00137 0.00000 -0.01217 -0.01170 -3.11350 D33 -0.99222 0.01528 0.00000 0.01092 0.01094 -0.98128 D34 3.14115 -0.01012 0.00000 -0.01513 -0.01487 3.12628 D35 -1.04540 -0.00241 0.00000 -0.00485 -0.00486 -1.05026 D36 1.06418 0.01425 0.00000 0.01825 0.01778 1.08196 D37 1.02740 -0.01743 0.00000 -0.01672 -0.01665 1.01075 D38 -1.09921 -0.01390 0.00000 -0.01258 -0.01243 -1.11164 D39 -3.12927 -0.01314 0.00000 -0.01117 -0.01104 -3.14032 D40 3.14110 0.00121 0.00000 -0.01931 -0.01939 3.12171 D41 1.01450 0.00475 0.00000 -0.01516 -0.01518 0.99932 D42 -1.01557 0.00550 0.00000 -0.01375 -0.01379 -1.02936 D43 -1.22022 0.00080 0.00000 -0.03877 -0.03897 -1.25919 D44 2.93636 0.00434 0.00000 -0.03463 -0.03476 2.90160 D45 0.90629 0.00509 0.00000 -0.03322 -0.03337 0.87292 D46 -0.99639 0.00382 0.00000 0.00784 0.00796 -0.98842 D47 -3.12086 0.00756 0.00000 0.00592 0.00593 -3.11493 D48 1.10087 0.01046 0.00000 0.00846 0.00846 1.10933 D49 3.14103 -0.01179 0.00000 0.01044 0.01057 -3.13158 D50 1.01656 -0.00805 0.00000 0.00852 0.00853 1.02510 D51 -1.04489 -0.00515 0.00000 0.01106 0.01107 -1.03382 D52 1.27215 -0.01248 0.00000 0.03374 0.03384 1.30599 D53 -0.85232 -0.00874 0.00000 0.03182 0.03181 -0.82052 D54 -2.91378 -0.00584 0.00000 0.03435 0.03434 -2.87944 D55 -0.95965 0.00038 0.00000 -0.00984 -0.00981 -0.96945 D56 1.07099 0.01187 0.00000 0.00515 0.00494 1.07594 D57 3.07056 -0.01187 0.00000 0.00204 0.00185 3.07240 D58 3.10447 0.00122 0.00000 -0.03453 -0.03434 3.07013 D59 -1.14807 0.01270 0.00000 -0.01954 -0.01959 -1.16766 D60 0.85149 -0.01103 0.00000 -0.02265 -0.02269 0.82880 D61 1.11050 -0.00074 0.00000 -0.02110 -0.02101 1.08949 D62 3.14114 0.01074 0.00000 -0.00611 -0.00626 3.13489 D63 -1.14248 -0.01299 0.00000 -0.00922 -0.00936 -1.15184 D64 0.00088 -0.00181 0.00000 0.01470 0.01449 0.01537 D65 2.13544 -0.00352 0.00000 0.01485 0.01479 2.15023 D66 -2.07945 -0.00288 0.00000 0.01339 0.01332 -2.06613 D67 -2.13352 0.00146 0.00000 0.01042 0.01024 -2.12327 D68 0.00104 -0.00025 0.00000 0.01056 0.01054 0.01158 D69 2.06934 0.00039 0.00000 0.00910 0.00908 2.07841 D70 2.08135 0.00127 0.00000 0.01250 0.01237 2.09372 D71 -2.06728 -0.00044 0.00000 0.01265 0.01267 -2.05461 D72 0.00102 0.00020 0.00000 0.01119 0.01120 0.01222 D73 0.00051 -0.00014 0.00000 0.01331 0.01306 0.01357 D74 -2.08901 0.00792 0.00000 0.02105 0.02115 -2.06787 D75 2.13425 -0.00607 0.00000 -0.03134 -0.03148 2.10276 D76 2.09032 -0.00881 0.00000 0.01562 0.01552 2.10584 D77 0.00080 -0.00075 0.00000 0.02337 0.02361 0.02441 D78 -2.05913 -0.01474 0.00000 -0.02902 -0.02902 -2.08814 D79 -2.13296 0.00549 0.00000 0.03404 0.03395 -2.09901 D80 2.06071 0.01354 0.00000 0.04179 0.04204 2.10275 D81 0.00078 -0.00044 0.00000 -0.01060 -0.01059 -0.00981 D82 -1.87318 -0.00127 0.00000 -0.00733 -0.00743 -1.88060 D83 1.28726 -0.00081 0.00000 -0.01127 -0.01142 1.27584 D84 2.10625 0.00406 0.00000 0.01562 0.01579 2.12204 D85 -1.01650 0.00452 0.00000 0.01167 0.01180 -1.00470 D86 0.02453 -0.00217 0.00000 0.00687 0.00699 0.03151 D87 -3.09822 -0.00171 0.00000 0.00292 0.00299 -3.09523 D88 2.05335 -0.00258 0.00000 -0.04370 -0.04356 2.00979 D89 -1.06111 -0.00230 0.00000 -0.03552 -0.03540 -1.09651 D90 -0.02603 0.00289 0.00000 0.00906 0.00924 -0.01679 D91 -3.14049 0.00316 0.00000 0.01724 0.01740 -3.12309 D92 -2.10755 -0.00555 0.00000 -0.03936 -0.03951 -2.14706 D93 1.06118 -0.00528 0.00000 -0.03118 -0.03134 1.02983 D94 0.04110 -0.00318 0.00000 -0.00540 -0.00540 0.03570 D95 -3.12397 -0.00224 0.00000 -0.01203 -0.01188 -3.13585 D96 -0.04054 0.00290 0.00000 -0.00189 -0.00183 -0.04236 D97 3.08483 0.00334 0.00000 0.00168 0.00174 3.08657 Item Value Threshold Converged? Maximum Force 0.477567 0.000450 NO RMS Force 0.054135 0.000300 NO Maximum Displacement 0.132507 0.001800 NO RMS Displacement 0.034979 0.001200 NO Predicted change in Energy=-6.211743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.952298 -2.278211 -2.907870 2 6 0 3.402380 -2.353921 -2.938717 3 6 0 2.576906 0.051031 -2.858563 4 6 0 1.480093 -0.907626 -2.868921 5 1 0 1.556585 -2.800851 -3.818307 6 1 0 1.583561 -2.842276 -2.011972 7 1 0 0.837701 -0.696964 -3.763217 8 1 0 0.851369 -0.737058 -1.957055 9 6 0 3.967512 -1.587101 -4.134253 10 1 0 5.087664 -1.602717 -4.134053 11 1 0 3.624633 -2.094570 -5.073229 12 6 0 3.464036 -0.148619 -4.096527 13 1 0 4.328489 0.563271 -4.089424 14 1 0 2.854817 0.069742 -5.010807 15 1 0 2.205930 1.107792 -2.849132 16 1 0 3.787777 -3.403128 -2.939382 17 6 0 3.722125 0.179891 -0.981896 18 1 0 3.096260 0.397324 -0.081317 19 6 0 4.249636 -1.239325 -0.928848 20 1 0 3.888335 -1.780186 -0.023002 21 6 0 5.491944 -1.182406 -0.925052 22 6 0 4.706423 0.940646 -0.992733 23 8 0 5.877929 0.160603 -0.993379 24 8 0 6.341872 -2.038276 -0.907124 25 8 0 4.797255 2.142963 -0.988660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452385 0.000000 3 C 2.412040 2.543939 0.000000 4 C 1.450172 2.406622 1.456753 0.000000 5 H 1.121890 2.092936 3.177325 2.119312 0.000000 6 H 1.121057 2.098916 3.174063 2.118475 1.807011 7 H 2.115252 3.162733 2.098267 1.121076 2.223999 8 H 2.119256 3.175777 2.100304 1.120663 2.867199 9 C 2.458199 1.528625 2.498929 2.872282 2.717643 10 H 3.433706 2.198481 3.265833 3.885650 3.742157 11 H 2.742118 2.161666 3.256697 3.296492 2.520017 12 C 2.869394 2.491522 1.536039 2.453394 3.278736 13 H 3.887979 3.269834 2.201239 3.430238 4.367411 14 H 3.278684 3.235355 2.170193 2.726314 3.368645 15 H 3.395997 3.663737 1.120025 2.142228 4.079024 16 H 2.153001 1.117750 3.661141 3.399691 2.472542 17 C 3.589419 3.217389 2.202275 3.125743 4.649690 18 H 4.056666 3.978416 2.846532 3.476439 5.154029 19 C 3.205242 2.449437 2.861267 3.397687 4.247336 20 H 3.509805 3.011100 3.621272 3.828870 4.569809 21 C 4.202552 3.129468 3.709080 4.466439 5.145613 22 C 4.649086 4.042469 2.967757 4.164781 5.648376 23 O 5.002367 4.029332 3.793109 4.898953 5.951844 24 O 4.830002 3.587147 4.727398 5.363201 5.652918 25 O 5.596778 5.096112 3.578081 4.883138 6.553635 6 7 8 9 10 6 H 0.000000 7 H 2.868019 0.000000 8 H 2.229588 1.806659 0.000000 9 C 3.429689 3.275016 3.895268 0.000000 10 H 4.280008 4.361202 4.840958 1.120260 0.000000 11 H 3.754508 3.381778 4.386841 1.121056 1.806773 12 C 3.890674 2.703593 3.427774 1.524513 2.179902 13 H 4.842333 3.725614 4.281147 2.180920 2.295613 14 H 4.369090 2.492603 3.740338 2.179809 2.924281 15 H 4.085488 2.442283 2.456442 3.466577 4.159600 16 H 2.456260 4.087172 4.085998 2.181278 2.521591 17 C 3.842916 4.101771 3.167486 3.622131 3.870205 18 H 4.063335 4.455888 3.137634 4.596010 4.938676 19 C 3.294019 4.468680 3.585763 3.236536 3.332820 20 H 3.224286 4.946610 3.748578 4.116544 4.286097 21 C 4.383152 5.472915 4.774756 3.575840 3.261563 22 C 5.010151 5.032331 4.313473 4.099346 4.059795 23 O 5.338203 5.814750 5.196226 4.070534 3.687500 24 O 4.950620 6.344469 5.739438 4.031812 3.489387 25 O 6.018937 5.607264 4.980193 4.949404 4.899791 11 12 13 14 15 11 H 0.000000 12 C 2.183222 0.000000 13 H 2.920171 1.119873 0.000000 14 H 2.297990 1.120151 1.806717 0.000000 15 H 4.149029 2.171957 2.517953 2.484239 0.000000 16 H 2.508434 3.469239 4.165007 4.149944 4.781085 17 C 4.682060 3.142524 3.189262 4.122679 2.578065 18 H 5.604275 4.068811 4.196529 4.946259 2.993033 19 C 4.277612 3.441075 3.639343 4.507945 3.656936 20 H 5.066870 4.408588 4.713950 5.419280 4.376975 21 C 4.639640 3.903764 3.796612 5.021524 4.443531 22 C 5.199351 3.516185 3.142410 4.509084 3.118753 23 O 5.177675 3.943606 3.485456 5.028637 4.221914 24 O 4.974232 4.693084 4.576985 5.783036 5.547536 25 O 6.001285 4.085053 3.511396 4.924325 3.353788 16 17 18 19 20 16 H 0.000000 17 C 4.083392 0.000000 18 H 4.805222 1.118045 0.000000 19 C 2.989582 1.515011 2.174214 0.000000 20 H 3.339061 2.188380 2.317829 1.115180 0.000000 21 C 3.448668 2.234131 2.991109 1.243617 1.934579 22 C 4.847858 1.244069 1.928343 2.228231 3.002095 23 O 4.566820 2.155921 2.936933 2.148325 2.943939 24 O 3.537838 3.433502 4.141027 2.239698 2.620712 25 O 5.965189 2.238213 2.600752 3.426855 4.141223 21 22 23 24 25 21 C 0.000000 22 C 2.264723 0.000000 23 O 1.399045 1.407442 0.000000 24 O 1.206323 3.399412 2.248945 0.000000 25 O 3.397751 1.205749 2.257793 4.458166 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.507868 0.546473 -0.858529 2 6 0 -1.541591 1.240265 -0.025233 3 6 0 -1.168491 -1.276161 -0.020670 4 6 0 -2.300573 -0.888789 -0.851611 5 1 0 -3.534923 0.793561 -0.480716 6 1 0 -2.431141 0.945538 -1.903339 7 1 0 -3.215412 -1.407296 -0.462983 8 1 0 -2.120538 -1.262284 -1.892752 9 6 0 -1.587628 0.726660 1.413790 10 1 0 -0.810502 1.225398 2.048075 11 1 0 -2.589460 0.981331 1.847659 12 6 0 -1.377491 -0.783291 1.419057 13 1 0 -0.502252 -1.049362 2.065029 14 1 0 -2.278437 -1.295511 1.844104 15 1 0 -1.026026 -2.386947 -0.002969 16 1 0 -1.665805 2.350994 -0.039965 17 6 0 0.823471 -0.789534 -0.823974 18 1 0 1.016188 -1.204602 -1.844074 19 6 0 0.692651 0.718662 -0.883040 20 1 0 0.789331 1.100633 -1.926293 21 6 0 1.584522 1.205196 -0.165800 22 6 0 1.789848 -1.048739 -0.084625 23 8 0 2.315906 0.159954 0.408545 24 8 0 1.868736 2.344031 0.112573 25 8 0 2.306341 -2.090974 0.232885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2346610 0.7079844 0.5691727 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.8865423249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003421 -0.002792 0.001225 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.181657820186 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0037 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 -0.005462025 -0.048590440 0.022618623 2 6 0.057745449 0.000847898 -0.013717912 3 6 0.043241130 0.065021406 -0.001203381 4 6 -0.033941855 0.032641097 0.025950780 5 1 -0.001706426 -0.006001658 -0.003828276 6 1 -0.004480474 -0.004861644 0.002770330 7 1 -0.004590779 0.004259009 -0.003494633 8 1 -0.006494421 0.000581803 0.002934297 9 6 0.001386737 0.005097393 0.029635421 10 1 -0.000509522 -0.001328014 0.001632281 11 1 -0.000387555 -0.002041080 0.000628548 12 6 0.006165112 -0.004611382 0.030120226 13 1 -0.001010227 0.000338865 0.001469768 14 1 -0.001908415 0.001417328 0.001272544 15 1 0.007629957 -0.003265059 0.011550023 16 1 0.007529782 0.010207007 0.019220008 17 6 -0.321849729 -0.231639188 -0.031799152 18 1 -0.025427058 -0.002252404 -0.013331538 19 6 -0.369744427 -0.051589455 -0.017402422 20 1 -0.020283269 -0.014434500 -0.012728239 21 6 0.262045119 0.009996914 -0.025000836 22 6 0.221482083 0.163984657 -0.028585456 23 8 0.084458928 0.041031535 -0.000541723 24 8 0.074218328 -0.038195314 0.002002870 25 8 0.031893557 0.073385226 -0.000172151 ------------------------------------------------------------------- Cartesian Forces: Max 0.369744427 RMS 0.080509727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.375327745 RMS 0.042827357 Search for a saddle point. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01561 -0.00460 0.00101 0.00299 0.00404 Eigenvalues --- 0.00827 0.01152 0.01244 0.01545 0.01929 Eigenvalues --- 0.02132 0.02541 0.02764 0.03052 0.03093 Eigenvalues --- 0.03383 0.03549 0.03659 0.03686 0.03747 Eigenvalues --- 0.03878 0.03961 0.04032 0.04222 0.04477 Eigenvalues --- 0.05054 0.05214 0.05824 0.06217 0.06460 Eigenvalues --- 0.06815 0.06863 0.07343 0.08165 0.08434 Eigenvalues --- 0.08781 0.09409 0.11193 0.11889 0.15673 Eigenvalues --- 0.17974 0.19264 0.19689 0.23540 0.27294 Eigenvalues --- 0.30222 0.31927 0.32203 0.32302 0.32403 Eigenvalues --- 0.32600 0.32749 0.33558 0.33719 0.34216 Eigenvalues --- 0.34485 0.34849 0.36541 0.39561 0.41190 Eigenvalues --- 0.42184 0.45968 0.55118 0.56351 0.63299 Eigenvalues --- 1.08053 1.22081 1.43498 1.54702 Eigenvectors required to have negative eigenvalues: R7 R11 A18 D75 D80 1 0.76794 0.50925 -0.09229 -0.08450 0.07839 D79 D78 D92 D52 A39 1 0.07750 -0.07683 -0.07306 0.06679 -0.06665 RFO step: Lambda0=7.358580097D-02 Lambda=-2.28802456D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.02972214 RMS(Int)= 0.00426680 Iteration 2 RMS(Cart)= 0.00699396 RMS(Int)= 0.00021116 Iteration 3 RMS(Cart)= 0.00000997 RMS(Int)= 0.00021105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74461 0.03624 0.00000 0.00305 0.00329 2.74790 R2 2.74043 0.06989 0.00000 0.02365 0.02374 2.76416 R3 2.12006 0.00650 0.00000 0.00370 0.00370 2.12376 R4 2.11849 0.00613 0.00000 0.00190 0.00190 2.12039 R5 2.88868 -0.01896 0.00000 -0.02498 -0.02484 2.86384 R6 2.11224 -0.00700 0.00000 -0.00561 -0.00561 2.10663 R7 4.62877 -0.07204 0.00000 0.26138 0.26137 4.89014 R8 2.75286 0.03435 0.00000 0.01149 0.01131 2.76418 R9 2.90269 -0.02114 0.00000 -0.01235 -0.01244 2.89025 R10 2.11654 -0.00551 0.00000 -0.00224 -0.00224 2.11430 R11 4.16170 -0.07804 0.00000 -0.02830 -0.02837 4.13333 R12 2.11853 0.00622 0.00000 0.00215 0.00215 2.12067 R13 2.11775 0.00612 0.00000 0.00119 0.00119 2.11893 R14 2.11698 -0.00049 0.00000 0.00093 0.00093 2.11791 R15 2.11849 0.00052 0.00000 0.00259 0.00259 2.12108 R16 2.88091 0.01209 0.00000 0.00234 0.00242 2.88333 R17 2.11625 -0.00056 0.00000 0.00026 0.00026 2.11652 R18 2.11678 0.00028 0.00000 0.00092 0.00092 2.11769 R19 2.11280 0.00306 0.00000 -0.00370 -0.00370 2.10910 R20 2.86296 0.00078 0.00000 -0.01770 -0.01770 2.84526 R21 2.35095 0.37533 0.00000 0.06839 0.06829 2.41924 R22 2.10738 0.00323 0.00000 -0.00781 -0.00781 2.09957 R23 2.35009 0.36700 0.00000 0.05917 0.05937 2.40947 R24 2.64381 0.06958 0.00000 0.01490 0.01484 2.65866 R25 2.27962 0.07942 0.00000 0.00938 0.00938 2.28900 R26 2.65968 0.05835 0.00000 0.00018 -0.00005 2.65963 R27 2.27854 0.07558 0.00000 0.00854 0.00854 2.28708 A1 1.95513 -0.00860 0.00000 0.00119 0.00145 1.95658 A2 1.88666 0.00151 0.00000 -0.00526 -0.00530 1.88136 A3 1.89562 0.00376 0.00000 0.00508 0.00496 1.90058 A4 1.92542 0.00113 0.00000 0.00047 0.00037 1.92578 A5 1.92514 0.00541 0.00000 0.00035 0.00029 1.92543 A6 1.87352 -0.00304 0.00000 -0.00200 -0.00195 1.87156 A7 1.93861 0.01350 0.00000 0.02488 0.02372 1.96233 A8 1.97490 0.00155 0.00000 0.01893 0.01817 1.99307 A9 1.87990 -0.00782 0.00000 -0.03745 -0.03702 1.84287 A10 1.92084 0.00568 0.00000 0.01830 0.01765 1.93850 A11 1.86043 -0.01421 0.00000 -0.03256 -0.03241 1.82802 A12 1.88427 -0.00052 0.00000 0.00250 0.00278 1.88705 A13 1.92152 0.01687 0.00000 0.00765 0.00710 1.92862 A14 1.95151 0.00090 0.00000 -0.00099 -0.00078 1.95073 A15 2.02205 -0.01255 0.00000 0.00821 0.00816 2.03021 A16 1.89728 0.00380 0.00000 -0.00137 -0.00130 1.89599 A17 1.97584 -0.01464 0.00000 0.00395 0.00423 1.98007 A18 1.68088 0.00467 0.00000 -0.02157 -0.02171 1.65916 A19 1.95734 -0.01050 0.00000 0.00368 0.00351 1.96085 A20 1.92065 0.00249 0.00000 -0.00489 -0.00486 1.91578 A21 1.92664 0.00522 0.00000 0.00223 0.00229 1.92893 A22 1.88961 0.00075 0.00000 -0.00154 -0.00152 1.88809 A23 1.89279 0.00550 0.00000 0.00134 0.00141 1.89420 A24 1.87445 -0.00323 0.00000 -0.00100 -0.00102 1.87343 A25 1.94178 -0.00492 0.00000 0.00094 0.00078 1.94255 A26 1.89117 -0.00352 0.00000 -0.00652 -0.00650 1.88467 A27 1.90910 0.01004 0.00000 0.00851 0.00875 1.91784 A28 1.87514 0.00187 0.00000 -0.00051 -0.00048 1.87466 A29 1.92130 -0.00488 0.00000 -0.00291 -0.00290 1.91840 A30 1.92500 0.00125 0.00000 0.00023 0.00007 1.92507 A31 1.91062 0.00792 0.00000 0.01030 0.01031 1.92093 A32 1.93701 -0.00254 0.00000 -0.00446 -0.00439 1.93262 A33 1.89481 -0.00474 0.00000 -0.00203 -0.00211 1.89270 A34 1.92308 -0.00509 0.00000 -0.00063 -0.00057 1.92251 A35 1.92128 0.00271 0.00000 -0.00434 -0.00441 1.91687 A36 1.87662 0.00162 0.00000 0.00086 0.00085 1.87747 A37 1.98962 -0.01531 0.00000 -0.01700 -0.01710 1.97251 A38 1.72753 0.01336 0.00000 0.02827 0.02825 1.75578 A39 2.02616 -0.00376 0.00000 -0.02428 -0.02438 2.00179 A40 1.92718 0.00716 0.00000 0.00379 0.00384 1.93102 A41 1.90815 0.01887 0.00000 0.01813 0.01786 1.92601 A42 1.87304 -0.02174 0.00000 -0.00706 -0.00667 1.86637 A43 1.85157 0.00531 0.00000 -0.03352 -0.03384 1.81773 A44 1.91108 -0.01272 0.00000 -0.00536 -0.00492 1.90616 A45 1.94858 0.00078 0.00000 -0.01513 -0.01540 1.93319 A46 1.94977 0.00894 0.00000 0.02349 0.02311 1.97288 A47 1.88079 -0.01971 0.00000 0.00187 0.00139 1.88218 A48 1.92129 0.01698 0.00000 0.02678 0.02642 1.94771 A49 1.89588 0.01134 0.00000 0.00071 0.00101 1.89689 A50 2.30688 0.02373 0.00000 0.01281 0.01264 2.31953 A51 2.07992 -0.03505 0.00000 -0.01376 -0.01392 2.06600 A52 1.89616 0.01214 0.00000 0.00646 0.00633 1.90249 A53 2.30411 0.02384 0.00000 0.00393 0.00400 2.30811 A54 2.08283 -0.03598 0.00000 -0.01035 -0.01029 2.07254 A55 1.87797 0.01811 0.00000 -0.00189 -0.00203 1.87594 D1 -0.99978 0.01605 0.00000 0.03289 0.03320 -0.96659 D2 3.11277 -0.00321 0.00000 -0.02519 -0.02535 3.08741 D3 1.03147 0.00173 0.00000 -0.01471 -0.01474 1.01673 D4 1.12517 0.01302 0.00000 0.03067 0.03098 1.15615 D5 -1.04546 -0.00624 0.00000 -0.02741 -0.02757 -1.07303 D6 -3.12676 -0.00129 0.00000 -0.01693 -0.01695 3.13947 D7 -3.13051 0.01224 0.00000 0.02818 0.02844 -3.10207 D8 0.98204 -0.00702 0.00000 -0.02990 -0.03011 0.95193 D9 -1.09926 -0.00208 0.00000 -0.01942 -0.01949 -1.11876 D10 -0.00880 0.00100 0.00000 -0.01121 -0.01113 -0.01992 D11 2.09572 -0.00331 0.00000 -0.01409 -0.01408 2.08164 D12 -2.12151 -0.00253 0.00000 -0.01698 -0.01694 -2.13846 D13 -2.11138 0.00405 0.00000 -0.00566 -0.00562 -2.11700 D14 -0.00686 -0.00026 0.00000 -0.00854 -0.00857 -0.01544 D15 2.05909 0.00052 0.00000 -0.01142 -0.01144 2.04765 D16 2.10498 0.00374 0.00000 -0.00370 -0.00362 2.10136 D17 -2.07369 -0.00057 0.00000 -0.00658 -0.00657 -2.08026 D18 -0.00774 0.00021 0.00000 -0.00947 -0.00943 -0.01717 D19 3.09473 -0.00670 0.00000 -0.02715 -0.02737 3.06737 D20 -1.13081 -0.00945 0.00000 -0.03124 -0.03149 -1.16230 D21 0.96836 -0.00413 0.00000 -0.02986 -0.03018 0.93818 D22 -0.98751 0.00943 0.00000 0.02926 0.02943 -0.95807 D23 1.07014 0.00669 0.00000 0.02517 0.02531 1.09545 D24 -3.11388 0.01200 0.00000 0.02654 0.02662 -3.08726 D25 1.05155 0.00380 0.00000 0.02347 0.02342 1.07497 D26 3.10919 0.00105 0.00000 0.01939 0.01929 3.12849 D27 -1.07482 0.00637 0.00000 0.02076 0.02060 -1.05422 D28 -1.01874 -0.01138 0.00000 -0.00804 -0.00827 -1.02701 D29 1.08791 -0.00456 0.00000 -0.00249 -0.00282 1.08508 D30 -3.06306 0.00866 0.00000 0.01760 0.01690 -3.04616 D31 1.06304 -0.00721 0.00000 -0.01575 -0.01512 1.04792 D32 -3.11350 -0.00039 0.00000 -0.01020 -0.00967 -3.12317 D33 -0.98128 0.01283 0.00000 0.00989 0.01005 -0.97123 D34 3.12628 -0.00835 0.00000 -0.01026 -0.01013 3.11615 D35 -1.05026 -0.00153 0.00000 -0.00471 -0.00468 -1.05494 D36 1.08196 0.01170 0.00000 0.01538 0.01504 1.09700 D37 1.01075 -0.01548 0.00000 -0.01842 -0.01835 0.99241 D38 -1.11164 -0.01242 0.00000 -0.01358 -0.01345 -1.12508 D39 -3.14032 -0.01193 0.00000 -0.01229 -0.01218 3.13069 D40 3.12171 0.00151 0.00000 -0.01556 -0.01563 3.10608 D41 0.99932 0.00457 0.00000 -0.01072 -0.01073 0.98859 D42 -1.02936 0.00506 0.00000 -0.00944 -0.00946 -1.03882 D43 -1.25919 0.00056 0.00000 -0.03851 -0.03867 -1.29786 D44 2.90160 0.00363 0.00000 -0.03367 -0.03377 2.86783 D45 0.87292 0.00411 0.00000 -0.03238 -0.03250 0.84042 D46 -0.98842 0.00468 0.00000 0.01156 0.01168 -0.97674 D47 -3.11493 0.00741 0.00000 0.00837 0.00837 -3.10657 D48 1.10933 0.00982 0.00000 0.01118 0.01117 1.12050 D49 -3.13158 -0.00969 0.00000 0.00880 0.00896 -3.12262 D50 1.02510 -0.00696 0.00000 0.00561 0.00564 1.03073 D51 -1.03382 -0.00455 0.00000 0.00841 0.00844 -1.02538 D52 1.30599 -0.01036 0.00000 0.03327 0.03340 1.33939 D53 -0.82052 -0.00763 0.00000 0.03007 0.03008 -0.79044 D54 -2.87944 -0.00523 0.00000 0.03288 0.03288 -2.84655 D55 -0.96945 -0.00030 0.00000 -0.00539 -0.00528 -0.97474 D56 1.07594 0.00961 0.00000 0.00858 0.00840 1.08434 D57 3.07240 -0.00943 0.00000 0.00786 0.00761 3.08002 D58 3.07013 0.00100 0.00000 -0.02797 -0.02766 3.04247 D59 -1.16766 0.01092 0.00000 -0.01400 -0.01398 -1.18164 D60 0.82880 -0.00812 0.00000 -0.01472 -0.01476 0.81404 D61 1.08949 -0.00121 0.00000 -0.01651 -0.01633 1.07317 D62 3.13489 0.00870 0.00000 -0.00255 -0.00264 3.13224 D63 -1.15184 -0.01034 0.00000 -0.00327 -0.00343 -1.15526 D64 0.01537 -0.00162 0.00000 0.01376 0.01355 0.02892 D65 2.15023 -0.00288 0.00000 0.01456 0.01451 2.16473 D66 -2.06613 -0.00234 0.00000 0.01255 0.01250 -2.05363 D67 -2.12327 0.00109 0.00000 0.00888 0.00870 -2.11457 D68 0.01158 -0.00017 0.00000 0.00968 0.00966 0.02124 D69 2.07841 0.00037 0.00000 0.00766 0.00765 2.08606 D70 2.09372 0.00103 0.00000 0.01117 0.01103 2.10476 D71 -2.05461 -0.00023 0.00000 0.01196 0.01199 -2.04262 D72 0.01222 0.00031 0.00000 0.00995 0.00998 0.02220 D73 0.01357 0.00021 0.00000 0.00772 0.00756 0.02113 D74 -2.06787 0.00738 0.00000 0.02192 0.02207 -2.04579 D75 2.10276 -0.00618 0.00000 -0.02689 -0.02697 2.07579 D76 2.10584 -0.00743 0.00000 0.00458 0.00455 2.11039 D77 0.02441 -0.00026 0.00000 0.01878 0.01906 0.04347 D78 -2.08814 -0.01382 0.00000 -0.03003 -0.02999 -2.11813 D79 -2.09901 0.00635 0.00000 0.02436 0.02428 -2.07472 D80 2.10275 0.01351 0.00000 0.03857 0.03879 2.14154 D81 -0.00981 -0.00005 0.00000 -0.01025 -0.01025 -0.02006 D82 -1.88060 -0.00221 0.00000 -0.01255 -0.01261 -1.89322 D83 1.27584 -0.00193 0.00000 -0.01604 -0.01616 1.25968 D84 2.12204 0.00501 0.00000 0.01589 0.01612 2.13816 D85 -1.00470 0.00529 0.00000 0.01239 0.01258 -0.99213 D86 0.03151 -0.00147 0.00000 0.00530 0.00538 0.03689 D87 -3.09523 -0.00119 0.00000 0.00181 0.00183 -3.09340 D88 2.00979 -0.00207 0.00000 -0.03708 -0.03708 1.97270 D89 -1.09651 -0.00178 0.00000 -0.02844 -0.02844 -1.12495 D90 -0.01679 0.00288 0.00000 0.01067 0.01084 -0.00596 D91 -3.12309 0.00317 0.00000 0.01931 0.01948 -3.10361 D92 -2.14706 -0.00592 0.00000 -0.03555 -0.03565 -2.18270 D93 1.02983 -0.00564 0.00000 -0.02691 -0.02700 1.00283 D94 0.03570 -0.00271 0.00000 -0.00777 -0.00780 0.02790 D95 -3.13585 -0.00172 0.00000 -0.01452 -0.01442 3.13291 D96 -0.04236 0.00284 0.00000 0.00082 0.00091 -0.04146 D97 3.08657 0.00313 0.00000 0.00392 0.00402 3.09059 Item Value Threshold Converged? Maximum Force 0.375328 0.000450 NO RMS Force 0.042827 0.000300 NO Maximum Displacement 0.128367 0.001800 NO RMS Displacement 0.034445 0.001200 NO Predicted change in Energy=-4.042759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.927539 -2.300962 -2.936568 2 6 0 3.376773 -2.399823 -3.003162 3 6 0 2.586463 0.036414 -2.842754 4 6 0 1.473486 -0.912574 -2.860383 5 1 0 1.506861 -2.799871 -3.851527 6 1 0 1.564429 -2.879070 -2.046082 7 1 0 0.825654 -0.676024 -3.745660 8 1 0 0.853458 -0.751758 -1.940059 9 6 0 3.958957 -1.598936 -4.150473 10 1 0 5.079321 -1.625836 -4.138500 11 1 0 3.621875 -2.073187 -5.110319 12 6 0 3.472885 -0.154641 -4.074413 13 1 0 4.346594 0.545563 -4.046540 14 1 0 2.870457 0.092230 -4.986531 15 1 0 2.227952 1.096040 -2.821259 16 1 0 3.763679 -3.445301 -3.007311 17 6 0 3.712725 0.175727 -0.972929 18 1 0 3.069497 0.415311 -0.092864 19 6 0 4.252642 -1.225991 -0.869757 20 1 0 3.881901 -1.769943 0.025278 21 6 0 5.525699 -1.156174 -0.882545 22 6 0 4.722135 0.962076 -1.013890 23 8 0 5.901873 0.194812 -0.995219 24 8 0 6.397842 -1.996391 -0.857726 25 8 0 4.812833 2.168334 -1.052248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454127 0.000000 3 C 2.430289 2.566237 0.000000 4 C 1.462733 2.419668 1.462740 0.000000 5 H 1.123846 2.091968 3.198074 2.131987 0.000000 6 H 1.122062 2.104820 3.190499 2.130366 1.808098 7 H 2.123488 3.167174 2.103154 1.122212 2.232930 8 H 2.132303 3.195845 2.106983 1.121291 2.876702 9 C 2.468413 1.515480 2.503645 2.883226 2.746705 10 H 3.440082 2.187857 3.264411 3.891577 3.771363 11 H 2.765474 2.146364 3.265631 3.320363 2.566303 12 C 2.879146 2.489510 1.529455 2.458848 3.303358 13 H 3.896994 3.271771 2.192350 3.433349 4.392498 14 H 3.289196 3.224971 2.163227 2.735264 3.392916 15 H 3.412208 3.684282 1.118839 2.145992 4.093843 16 H 2.164700 1.114781 3.679029 3.417788 2.494495 17 C 3.629980 3.296690 2.187263 3.124272 4.691092 18 H 4.094981 4.060694 2.817584 3.459725 5.187175 19 C 3.291409 2.587749 2.874463 3.432860 4.348260 20 H 3.588042 3.134222 3.628594 3.855202 4.661671 21 C 4.298408 3.265205 3.728780 4.515708 5.260005 22 C 4.706790 4.131533 2.960184 4.180618 5.704596 23 O 5.078687 4.140060 3.798739 4.931101 6.036783 24 O 4.939429 3.727266 4.753866 5.425364 5.790520 25 O 5.643597 5.170724 3.564789 4.890050 6.591545 6 7 8 9 10 6 H 0.000000 7 H 2.878848 0.000000 8 H 2.245479 1.807403 0.000000 9 C 3.435253 3.291387 3.904839 0.000000 10 H 4.278233 4.376088 4.843044 1.120751 0.000000 11 H 3.777840 3.410749 4.411446 1.122427 1.807956 12 C 3.896004 2.718042 3.431242 1.525791 2.179257 13 H 4.844624 3.738960 4.280456 2.181728 2.293538 14 H 4.379563 2.512209 3.749880 2.178043 2.924037 15 H 4.103981 2.441550 2.465787 3.467865 4.156205 16 H 2.466024 4.104393 4.106530 2.180370 2.514151 17 C 3.885694 4.092518 3.157686 3.647855 3.890252 18 H 4.115002 4.423660 3.112075 4.616549 4.957101 19 C 3.367922 4.507497 3.595121 3.314880 3.395284 20 H 3.300208 4.975669 3.751096 4.179961 4.334931 21 C 4.473684 5.524346 4.807466 3.651037 3.319802 22 C 5.078477 5.032743 4.331476 4.120603 4.072844 23 O 5.419085 5.838774 5.222568 4.116805 3.724456 24 O 5.055016 6.413487 5.784527 4.116833 3.555178 25 O 6.084087 5.589493 4.999180 4.951810 4.898131 11 12 13 14 15 11 H 0.000000 12 C 2.185433 0.000000 13 H 2.917994 1.120013 0.000000 14 H 2.295427 1.120636 1.807782 0.000000 15 H 4.150520 2.164361 2.508582 2.471609 0.000000 16 H 2.515044 3.471557 4.164946 4.150817 4.797588 17 C 4.709975 3.128238 3.160009 4.101877 2.543198 18 H 5.627842 4.042314 4.156862 4.908358 2.935257 19 C 4.370123 3.467799 3.638568 4.538278 3.646856 20 H 5.151109 4.425377 4.707144 5.441410 4.364880 21 C 4.726472 3.924939 3.781146 5.044951 4.439169 22 C 5.215757 3.489195 3.084069 4.468470 3.083096 23 O 5.222668 3.937453 3.442743 5.013041 4.200516 24 O 5.079020 4.721705 4.564831 5.818232 5.550367 25 O 5.989726 4.040440 3.437521 4.854031 3.310713 16 17 18 19 20 16 H 0.000000 17 C 4.153691 0.000000 18 H 4.886739 1.116090 0.000000 19 C 3.119865 1.505645 2.167318 0.000000 20 H 3.466611 2.193323 2.334373 1.111045 0.000000 21 C 3.586007 2.251445 3.020942 1.275034 1.975582 22 C 4.931261 1.280208 1.969379 2.242506 3.041347 23 O 4.676624 2.189345 2.980808 2.180455 2.996992 24 O 3.695791 3.455607 4.180813 2.279373 2.675991 25 O 6.036214 2.277501 2.651928 3.445077 4.187806 21 22 23 24 25 21 C 0.000000 22 C 2.269350 0.000000 23 O 1.406900 1.407417 0.000000 24 O 1.211285 3.403660 2.250835 0.000000 25 O 3.404311 1.210271 2.254783 4.460384 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.565759 0.553939 -0.837224 2 6 0 -1.627221 1.262171 0.018370 3 6 0 -1.159934 -1.260518 -0.038656 4 6 0 -2.311216 -0.886301 -0.859703 5 1 0 -3.602292 0.761514 -0.455728 6 1 0 -2.502392 0.977043 -1.874524 7 1 0 -3.209982 -1.436607 -0.474032 8 1 0 -2.129543 -1.236995 -1.909133 9 6 0 -1.607405 0.715791 1.431790 10 1 0 -0.824755 1.222919 2.053370 11 1 0 -2.603050 0.934171 1.901732 12 6 0 -1.354172 -0.788566 1.403137 13 1 0 -0.458916 -1.041100 2.026974 14 1 0 -2.233380 -1.330400 1.838145 15 1 0 -0.996182 -2.367296 -0.033495 16 1 0 -1.755224 2.369579 0.018585 17 6 0 0.811159 -0.777559 -0.854538 18 1 0 0.982163 -1.211811 -1.868363 19 6 0 0.720010 0.723497 -0.928615 20 1 0 0.793734 1.112870 -1.966581 21 6 0 1.631500 1.207626 -0.179938 22 6 0 1.792727 -1.053804 -0.080494 23 8 0 2.340051 0.145826 0.411589 24 8 0 1.939149 2.340973 0.116857 25 8 0 2.291012 -2.103243 0.258840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264551 0.6914656 0.5591891 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5337147018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002505 -0.001756 0.001188 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.140223609607 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0029 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 -0.004002566 -0.037876833 0.021239481 2 6 0.045218117 -0.000927838 -0.018284158 3 6 0.039293462 0.059468543 0.004418857 4 6 -0.026015776 0.025373797 0.024700848 5 1 -0.001587837 -0.004699131 -0.002982249 6 1 -0.003784507 -0.003744634 0.002019702 7 1 -0.003637622 0.003693270 -0.002517751 8 1 -0.005181784 -0.000116852 0.002263470 9 6 0.001471616 0.005940138 0.027192618 10 1 -0.000299343 -0.001390344 0.001283861 11 1 -0.000179221 -0.001598564 0.000174128 12 6 0.006223970 -0.005677550 0.026977220 13 1 -0.000666305 0.000208710 0.001136075 14 1 -0.001559678 0.001353132 0.000986476 15 1 0.006156255 -0.002937037 0.010522049 16 1 0.007287607 0.008740328 0.019389620 17 6 -0.257467845 -0.189151581 -0.025861902 18 1 -0.022534553 -0.001100690 -0.013984053 19 6 -0.290225303 -0.041553458 -0.007466485 20 1 -0.017464124 -0.014027304 -0.013300723 21 6 0.205698612 0.007896067 -0.024959627 22 6 0.174473124 0.130004543 -0.030471004 23 8 0.065374114 0.032984788 -0.002135187 24 8 0.057998728 -0.026720475 0.001784529 25 8 0.025410859 0.055858976 -0.002125794 ------------------------------------------------------------------- Cartesian Forces: Max 0.290225303 RMS 0.064115940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.296352846 RMS 0.034043701 Search for a saddle point. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02073 -0.00401 0.00101 0.00299 0.00404 Eigenvalues --- 0.00879 0.01155 0.01243 0.01550 0.01930 Eigenvalues --- 0.02127 0.02540 0.02768 0.03056 0.03096 Eigenvalues --- 0.03384 0.03564 0.03658 0.03685 0.03746 Eigenvalues --- 0.03878 0.04024 0.04044 0.04220 0.04474 Eigenvalues --- 0.05051 0.05210 0.05850 0.06219 0.06459 Eigenvalues --- 0.06814 0.06863 0.07342 0.08165 0.08435 Eigenvalues --- 0.08789 0.09414 0.11179 0.11884 0.15654 Eigenvalues --- 0.17968 0.19252 0.19666 0.23538 0.27288 Eigenvalues --- 0.30221 0.31925 0.32203 0.32302 0.32401 Eigenvalues --- 0.32600 0.32748 0.33558 0.33718 0.34221 Eigenvalues --- 0.34483 0.34851 0.36540 0.39555 0.41184 Eigenvalues --- 0.42178 0.45958 0.55112 0.56280 0.63231 Eigenvalues --- 1.08048 1.21181 1.43489 1.52547 Eigenvectors required to have negative eigenvalues: R7 R11 A18 D52 D43 1 -0.81843 -0.45930 0.08610 -0.07244 0.07065 D54 D44 D53 D75 D78 1 -0.06577 0.06356 -0.06073 0.06044 0.06002 RFO step: Lambda0=5.740506850D-02 Lambda=-1.70964434D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.03180394 RMS(Int)= 0.00396537 Iteration 2 RMS(Cart)= 0.00657829 RMS(Int)= 0.00021151 Iteration 3 RMS(Cart)= 0.00000869 RMS(Int)= 0.00021142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74790 0.02935 0.00000 0.00201 0.00222 2.75012 R2 2.76416 0.05656 0.00000 0.02263 0.02275 2.78691 R3 2.12376 0.00511 0.00000 0.00340 0.00340 2.12716 R4 2.12039 0.00476 0.00000 0.00143 0.00143 2.12182 R5 2.86384 -0.01569 0.00000 -0.02222 -0.02203 2.84181 R6 2.10663 -0.00574 0.00000 -0.00451 -0.00451 2.10212 R7 4.89014 -0.06373 0.00000 0.25674 0.25668 5.14682 R8 2.76418 0.02799 0.00000 0.01169 0.01157 2.77574 R9 2.89025 -0.01815 0.00000 -0.01068 -0.01079 2.87946 R10 2.11430 -0.00455 0.00000 -0.00186 -0.00186 2.11244 R11 4.13333 -0.07560 0.00000 -0.06327 -0.06330 4.07003 R12 2.12067 0.00486 0.00000 0.00168 0.00168 2.12236 R13 2.11893 0.00471 0.00000 0.00069 0.00069 2.11963 R14 2.11791 -0.00025 0.00000 0.00092 0.00092 2.11883 R15 2.12108 0.00058 0.00000 0.00278 0.00278 2.12386 R16 2.88333 0.00952 0.00000 0.00192 0.00201 2.88534 R17 2.11652 -0.00036 0.00000 0.00027 0.00027 2.11679 R18 2.11769 0.00033 0.00000 0.00099 0.00099 2.11869 R19 2.10910 0.00172 0.00000 -0.00279 -0.00279 2.10631 R20 2.84526 0.00011 0.00000 -0.01937 -0.01952 2.82574 R21 2.41924 0.29635 0.00000 0.06566 0.06560 2.48484 R22 2.09957 0.00198 0.00000 -0.00595 -0.00595 2.09362 R23 2.40947 0.28847 0.00000 0.05465 0.05475 2.46421 R24 2.65866 0.05317 0.00000 0.01365 0.01365 2.67230 R25 2.28900 0.06033 0.00000 0.00724 0.00724 2.29624 R26 2.65963 0.04376 0.00000 -0.00216 -0.00226 2.65737 R27 2.28708 0.05765 0.00000 0.00669 0.00669 2.29377 A1 1.95658 -0.00689 0.00000 0.00185 0.00207 1.95865 A2 1.88136 0.00119 0.00000 -0.00600 -0.00600 1.87535 A3 1.90058 0.00325 0.00000 0.00590 0.00577 1.90635 A4 1.92578 0.00075 0.00000 -0.00023 -0.00033 1.92545 A5 1.92543 0.00432 0.00000 0.00002 -0.00002 1.92540 A6 1.87156 -0.00249 0.00000 -0.00175 -0.00171 1.86986 A7 1.96233 0.01176 0.00000 0.02426 0.02299 1.98532 A8 1.99307 0.00133 0.00000 0.01636 0.01573 2.00880 A9 1.84287 -0.00738 0.00000 -0.03913 -0.03872 1.80415 A10 1.93850 0.00492 0.00000 0.01602 0.01546 1.95395 A11 1.82802 -0.01259 0.00000 -0.03555 -0.03536 1.79266 A12 1.88705 -0.00071 0.00000 0.00926 0.00951 1.89656 A13 1.92862 0.01475 0.00000 0.00550 0.00491 1.93353 A14 1.95073 0.00103 0.00000 -0.00165 -0.00145 1.94928 A15 2.03021 -0.01155 0.00000 0.00625 0.00623 2.03644 A16 1.89599 0.00345 0.00000 -0.00086 -0.00074 1.89524 A17 1.98007 -0.01213 0.00000 0.00565 0.00600 1.98608 A18 1.65916 0.00361 0.00000 -0.01878 -0.01893 1.64023 A19 1.96085 -0.00853 0.00000 0.00540 0.00527 1.96612 A20 1.91578 0.00189 0.00000 -0.00699 -0.00696 1.90882 A21 1.92893 0.00411 0.00000 0.00228 0.00231 1.93124 A22 1.88809 0.00052 0.00000 -0.00071 -0.00072 1.88737 A23 1.89420 0.00479 0.00000 0.00025 0.00033 1.89453 A24 1.87343 -0.00260 0.00000 -0.00046 -0.00048 1.87296 A25 1.94255 -0.00424 0.00000 0.00126 0.00108 1.94364 A26 1.88467 -0.00290 0.00000 -0.00738 -0.00738 1.87729 A27 1.91784 0.00859 0.00000 0.00900 0.00928 1.92713 A28 1.87466 0.00149 0.00000 -0.00045 -0.00041 1.87425 A29 1.91840 -0.00384 0.00000 -0.00261 -0.00263 1.91577 A30 1.92507 0.00074 0.00000 -0.00015 -0.00030 1.92477 A31 1.92093 0.00659 0.00000 0.01146 0.01144 1.93236 A32 1.93262 -0.00216 0.00000 -0.00559 -0.00552 1.92710 A33 1.89270 -0.00382 0.00000 -0.00114 -0.00120 1.89150 A34 1.92251 -0.00386 0.00000 0.00047 0.00056 1.92307 A35 1.91687 0.00185 0.00000 -0.00656 -0.00662 1.91025 A36 1.87747 0.00129 0.00000 0.00096 0.00095 1.87842 A37 1.97251 -0.01410 0.00000 -0.02593 -0.02613 1.94638 A38 1.75578 0.01246 0.00000 0.03627 0.03627 1.79205 A39 2.00179 -0.00465 0.00000 -0.01733 -0.01737 1.98442 A40 1.93102 0.00648 0.00000 0.00270 0.00294 1.93395 A41 1.92601 0.01665 0.00000 0.01452 0.01419 1.94020 A42 1.86637 -0.01761 0.00000 -0.00732 -0.00708 1.85929 A43 1.81773 0.00327 0.00000 -0.03940 -0.03968 1.77805 A44 1.90616 -0.01062 0.00000 -0.00654 -0.00619 1.89998 A45 1.93319 -0.00110 0.00000 -0.00163 -0.00177 1.93142 A46 1.97288 0.00800 0.00000 0.02063 0.02020 1.99308 A47 1.88218 -0.01525 0.00000 0.00351 0.00329 1.88547 A48 1.94771 0.01478 0.00000 0.01959 0.01925 1.96696 A49 1.89689 0.00953 0.00000 -0.00088 -0.00077 1.89612 A50 2.31953 0.01930 0.00000 0.01370 0.01363 2.33316 A51 2.06600 -0.02881 0.00000 -0.01309 -0.01315 2.05285 A52 1.90249 0.01005 0.00000 0.00560 0.00547 1.90796 A53 2.30811 0.01915 0.00000 0.00309 0.00315 2.31126 A54 2.07254 -0.02920 0.00000 -0.00867 -0.00861 2.06393 A55 1.87594 0.01338 0.00000 -0.00082 -0.00093 1.87501 D1 -0.96659 0.01472 0.00000 0.03668 0.03699 -0.92960 D2 3.08741 -0.00376 0.00000 -0.02148 -0.02159 3.06583 D3 1.01673 0.00127 0.00000 -0.01611 -0.01616 1.00057 D4 1.15615 0.01214 0.00000 0.03351 0.03382 1.18997 D5 -1.07303 -0.00634 0.00000 -0.02464 -0.02476 -1.09779 D6 3.13947 -0.00131 0.00000 -0.01928 -0.01932 3.12014 D7 -3.10207 0.01154 0.00000 0.03132 0.03158 -3.07049 D8 0.95193 -0.00694 0.00000 -0.02684 -0.02700 0.92494 D9 -1.11876 -0.00191 0.00000 -0.02147 -0.02156 -1.14032 D10 -0.01992 0.00080 0.00000 -0.01326 -0.01313 -0.03306 D11 2.08164 -0.00286 0.00000 -0.01542 -0.01539 2.06625 D12 -2.13846 -0.00239 0.00000 -0.01892 -0.01887 -2.15732 D13 -2.11700 0.00335 0.00000 -0.00674 -0.00667 -2.12367 D14 -0.01544 -0.00030 0.00000 -0.00890 -0.00892 -0.02436 D15 2.04765 0.00017 0.00000 -0.01239 -0.01240 2.03525 D16 2.10136 0.00328 0.00000 -0.00445 -0.00434 2.09702 D17 -2.08026 -0.00038 0.00000 -0.00661 -0.00660 -2.08686 D18 -0.01717 0.00009 0.00000 -0.01010 -0.01008 -0.02725 D19 3.06737 -0.00684 0.00000 -0.02920 -0.02943 3.03794 D20 -1.16230 -0.00922 0.00000 -0.03353 -0.03379 -1.19609 D21 0.93818 -0.00504 0.00000 -0.03292 -0.03324 0.90494 D22 -0.95807 0.00900 0.00000 0.02708 0.02725 -0.93082 D23 1.09545 0.00662 0.00000 0.02276 0.02288 1.11834 D24 -3.08726 0.01080 0.00000 0.02336 0.02344 -3.06382 D25 1.07497 0.00349 0.00000 0.02580 0.02579 1.10076 D26 3.12849 0.00111 0.00000 0.02147 0.02143 -3.13327 D27 -1.05422 0.00529 0.00000 0.02208 0.02198 -1.03224 D28 -1.02701 -0.00974 0.00000 -0.00439 -0.00484 -1.03185 D29 1.08508 -0.00389 0.00000 -0.00550 -0.00583 1.07926 D30 -3.04616 0.00676 0.00000 0.01363 0.01302 -3.03314 D31 1.04792 -0.00561 0.00000 -0.01117 -0.01061 1.03731 D32 -3.12317 0.00025 0.00000 -0.01227 -0.01159 -3.13476 D33 -0.97123 0.01089 0.00000 0.00685 0.00725 -0.96397 D34 3.11615 -0.00675 0.00000 -0.00656 -0.00657 3.10958 D35 -1.05494 -0.00089 0.00000 -0.00766 -0.00755 -1.06250 D36 1.09700 0.00975 0.00000 0.01146 0.01129 1.10830 D37 0.99241 -0.01372 0.00000 -0.01877 -0.01870 0.97371 D38 -1.12508 -0.01104 0.00000 -0.01294 -0.01281 -1.13789 D39 3.13069 -0.01078 0.00000 -0.01215 -0.01204 3.11865 D40 3.10608 0.00157 0.00000 -0.01717 -0.01723 3.08885 D41 0.98859 0.00426 0.00000 -0.01134 -0.01134 0.97725 D42 -1.03882 0.00451 0.00000 -0.01055 -0.01057 -1.04939 D43 -1.29786 0.00011 0.00000 -0.03822 -0.03836 -1.33622 D44 2.86783 0.00280 0.00000 -0.03239 -0.03248 2.83536 D45 0.84042 0.00305 0.00000 -0.03160 -0.03170 0.80872 D46 -0.97674 0.00532 0.00000 0.01358 0.01369 -0.96305 D47 -3.10657 0.00718 0.00000 0.00897 0.00896 -3.09761 D48 1.12050 0.00916 0.00000 0.01171 0.01170 1.13219 D49 -3.12262 -0.00776 0.00000 0.01266 0.01282 -3.10980 D50 1.03073 -0.00590 0.00000 0.00805 0.00810 1.03884 D51 -1.02538 -0.00391 0.00000 0.01080 0.01083 -1.01455 D52 1.33939 -0.00830 0.00000 0.03274 0.03288 1.37227 D53 -0.79044 -0.00644 0.00000 0.02814 0.02815 -0.76228 D54 -2.84655 -0.00446 0.00000 0.03088 0.03089 -2.81567 D55 -0.97474 -0.00095 0.00000 -0.00238 -0.00217 -0.97691 D56 1.08434 0.00770 0.00000 0.01049 0.01029 1.09463 D57 3.08002 -0.00758 0.00000 0.01609 0.01579 3.09580 D58 3.04247 0.00066 0.00000 -0.02234 -0.02191 3.02056 D59 -1.18164 0.00931 0.00000 -0.00947 -0.00945 -1.19108 D60 0.81404 -0.00597 0.00000 -0.00387 -0.00395 0.81009 D61 1.07317 -0.00167 0.00000 -0.01340 -0.01309 1.06007 D62 3.13224 0.00698 0.00000 -0.00054 -0.00063 3.13161 D63 -1.15526 -0.00830 0.00000 0.00506 0.00487 -1.15040 D64 0.02892 -0.00130 0.00000 0.01448 0.01426 0.04319 D65 2.16473 -0.00219 0.00000 0.01541 0.01536 2.18009 D66 -2.05363 -0.00182 0.00000 0.01287 0.01283 -2.04081 D67 -2.11457 0.00085 0.00000 0.00864 0.00846 -2.10611 D68 0.02124 -0.00004 0.00000 0.00958 0.00956 0.03080 D69 2.08606 0.00033 0.00000 0.00704 0.00703 2.09308 D70 2.10476 0.00094 0.00000 0.01089 0.01076 2.11551 D71 -2.04262 0.00004 0.00000 0.01182 0.01185 -2.03077 D72 0.02220 0.00041 0.00000 0.00928 0.00932 0.03152 D73 0.02113 0.00028 0.00000 0.00367 0.00363 0.02476 D74 -2.04579 0.00690 0.00000 0.02532 0.02555 -2.02024 D75 2.07579 -0.00627 0.00000 -0.01615 -0.01612 2.05967 D76 2.11039 -0.00644 0.00000 -0.00544 -0.00539 2.10500 D77 0.04347 0.00018 0.00000 0.01620 0.01653 0.06000 D78 -2.11813 -0.01299 0.00000 -0.02526 -0.02514 -2.14327 D79 -2.07472 0.00665 0.00000 0.00921 0.00914 -2.06559 D80 2.14154 0.01327 0.00000 0.03085 0.03106 2.17260 D81 -0.02006 0.00010 0.00000 -0.01061 -0.01061 -0.03067 D82 -1.89322 -0.00303 0.00000 -0.02686 -0.02685 -1.92007 D83 1.25968 -0.00286 0.00000 -0.02798 -0.02803 1.23165 D84 2.13816 0.00567 0.00000 0.01098 0.01125 2.14941 D85 -0.99213 0.00584 0.00000 0.00986 0.01007 -0.98205 D86 0.03689 -0.00095 0.00000 0.00388 0.00392 0.04081 D87 -3.09340 -0.00079 0.00000 0.00277 0.00275 -3.09065 D88 1.97270 -0.00225 0.00000 -0.03257 -0.03273 1.93997 D89 -1.12495 -0.00179 0.00000 -0.02436 -0.02451 -1.14946 D90 -0.00596 0.00286 0.00000 0.01309 0.01326 0.00730 D91 -3.10361 0.00331 0.00000 0.02131 0.02148 -3.08212 D92 -2.18270 -0.00636 0.00000 -0.02851 -0.02848 -2.21118 D93 1.00283 -0.00590 0.00000 -0.02030 -0.02025 0.98258 D94 0.02790 -0.00242 0.00000 -0.01085 -0.01088 0.01702 D95 3.13291 -0.00157 0.00000 -0.01696 -0.01687 3.11604 D96 -0.04146 0.00271 0.00000 0.00378 0.00389 -0.03757 D97 3.09059 0.00289 0.00000 0.00479 0.00495 3.09554 Item Value Threshold Converged? Maximum Force 0.296353 0.000450 NO RMS Force 0.034044 0.000300 NO Maximum Displacement 0.145958 0.001800 NO RMS Displacement 0.036221 0.001200 NO Predicted change in Energy=-3.232425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903975 -2.321197 -2.962050 2 6 0 3.349863 -2.445768 -3.070647 3 6 0 2.602028 0.022795 -2.822866 4 6 0 1.472374 -0.915762 -2.846191 5 1 0 1.454604 -2.793740 -3.879572 6 1 0 1.547350 -2.912788 -2.076859 7 1 0 0.818131 -0.653768 -3.720654 8 1 0 0.863394 -0.764305 -1.916503 9 6 0 3.948797 -1.611842 -4.169432 10 1 0 5.069073 -1.653728 -4.149555 11 1 0 3.613666 -2.049916 -5.148679 12 6 0 3.484118 -0.162204 -4.051479 13 1 0 4.367951 0.524393 -4.004894 14 1 0 2.887449 0.113640 -4.959718 15 1 0 2.255786 1.085151 -2.789460 16 1 0 3.733747 -3.489733 -3.084549 17 6 0 3.702249 0.166104 -0.976875 18 1 0 3.034934 0.423937 -0.122141 19 6 0 4.259136 -1.212623 -0.818880 20 1 0 3.877506 -1.757725 0.066930 21 6 0 5.560208 -1.126654 -0.834798 22 6 0 4.732431 0.981004 -1.037511 23 8 0 5.921575 0.232261 -0.984809 24 8 0 6.455968 -1.946788 -0.795960 25 8 0 4.817217 2.189283 -1.116288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455302 0.000000 3 C 2.449684 2.591226 0.000000 4 C 1.474772 2.432337 1.468861 0.000000 5 H 1.125645 2.089845 3.219640 2.143594 0.000000 6 H 1.122820 2.110634 3.207261 2.141403 1.809018 7 H 2.129521 3.169139 2.108566 1.123103 2.238266 8 H 2.144736 3.215881 2.112787 1.121658 2.884749 9 C 2.478357 1.503823 2.509793 2.892778 2.775230 10 H 3.445799 2.178774 3.264528 3.896100 3.799593 11 H 2.788904 2.131786 3.275507 3.342587 2.612558 12 C 2.888764 2.488920 1.523743 2.463266 3.327682 13 H 3.905904 3.275848 2.183409 3.435259 4.417387 14 H 3.299444 3.214497 2.157742 2.743921 3.416522 15 H 3.428815 3.707217 1.117855 2.149560 4.108046 16 H 2.174523 1.112395 3.699610 3.434523 2.512163 17 C 3.655322 3.365996 2.153766 3.104371 4.715744 18 H 4.108517 4.126509 2.764460 3.414211 5.193186 19 C 3.371780 2.723578 2.878927 3.458924 4.442203 20 H 3.658831 3.255180 3.626019 3.870379 4.745383 21 C 4.395472 3.409502 3.744926 4.560763 5.376412 22 C 4.754845 4.217571 2.940114 4.182943 5.750666 23 O 5.154682 4.258670 3.800227 4.957630 6.122922 24 O 5.054974 3.882147 4.779168 5.486590 5.936297 25 O 5.677874 5.239880 3.537392 4.880762 6.616149 6 7 8 9 10 6 H 0.000000 7 H 2.887386 0.000000 8 H 2.260418 1.808101 0.000000 9 C 3.440679 3.304600 3.913275 0.000000 10 H 4.275960 4.387982 4.844103 1.121235 0.000000 11 H 3.801354 3.435623 4.434383 1.123898 1.809260 12 C 3.900757 2.731038 3.433488 1.526857 2.178612 13 H 4.846373 3.751011 4.278322 2.183178 2.292752 14 H 4.389306 2.531061 3.758822 2.174466 2.922232 15 H 4.122281 2.440864 2.474126 3.470502 4.155226 16 H 2.475608 4.116813 4.126889 2.179379 2.507637 17 C 3.915755 4.064315 3.131719 3.662554 3.904599 18 H 4.143376 4.361761 3.057326 4.621700 4.967341 19 C 3.439020 4.535761 3.596780 3.388493 3.456004 20 H 3.370405 4.992423 3.742427 4.239473 4.382852 21 C 4.564649 5.571273 4.833367 3.735216 3.392143 22 C 5.136789 5.019311 4.334533 4.140756 4.091449 23 O 5.497068 5.857904 5.238931 4.175452 3.781446 24 O 5.164144 6.481585 5.825012 4.216445 3.640873 25 O 6.135622 5.555029 4.999674 4.952211 4.902334 11 12 13 14 15 11 H 0.000000 12 C 2.187256 0.000000 13 H 2.916206 1.120155 0.000000 14 H 2.289995 1.121161 1.808948 0.000000 15 H 4.151915 2.158097 2.500594 2.460254 0.000000 16 H 2.519549 3.474150 4.166828 4.149311 4.816743 17 C 4.724674 3.099767 3.120966 4.065672 2.494467 18 H 5.632137 3.998127 4.106434 4.849762 2.856373 19 C 4.457000 3.486219 3.630392 4.559280 3.629925 20 H 5.230446 4.434155 4.693437 5.454302 4.344063 21 C 4.821930 3.948082 3.767883 5.069215 4.430800 22 C 5.228749 3.456763 3.024351 4.420405 3.035447 23 O 5.279450 3.937165 3.408813 5.001990 4.173991 24 O 5.199565 4.755526 4.556732 5.858035 5.550515 25 O 5.973234 3.990237 3.364186 4.775380 3.252620 16 17 18 19 20 16 H 0.000000 17 C 4.220003 0.000000 18 H 4.957924 1.114611 0.000000 19 C 3.254922 1.495316 2.159269 0.000000 20 H 3.598935 2.195760 2.346342 1.107898 0.000000 21 C 3.739181 2.267910 3.047822 1.304006 2.010684 22 C 5.017492 1.314919 2.007417 2.254730 3.074301 23 O 4.800910 2.220326 3.018880 2.208829 3.040464 24 O 3.876699 3.475630 4.216377 2.316375 2.725581 25 O 6.107305 2.314269 2.698390 3.460183 4.226338 21 22 23 24 25 21 C 0.000000 22 C 2.273441 0.000000 23 O 1.414122 1.406222 0.000000 24 O 1.215119 3.406009 2.251553 0.000000 25 O 3.409796 1.213809 2.250962 4.460403 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.618143 0.562427 -0.820616 2 6 0 -1.714980 1.283919 0.063494 3 6 0 -1.146125 -1.241162 -0.058262 4 6 0 -2.313488 -0.879577 -0.873168 5 1 0 -3.665045 0.727200 -0.441245 6 1 0 -2.564687 1.009927 -1.849018 7 1 0 -3.197109 -1.460933 -0.495544 8 1 0 -2.125993 -1.206042 -1.929757 9 6 0 -1.633382 0.705428 1.449197 10 1 0 -0.850316 1.223052 2.062420 11 1 0 -2.623810 0.883272 1.949766 12 6 0 -1.333780 -0.790375 1.385127 13 1 0 -0.421739 -1.028138 1.990435 14 1 0 -2.191888 -1.362171 1.825242 15 1 0 -0.962370 -2.343782 -0.066205 16 1 0 -1.853545 2.387511 0.081054 17 6 0 0.788631 -0.761368 -0.873874 18 1 0 0.930954 -1.214247 -1.882340 19 6 0 0.746432 0.730705 -0.962800 20 1 0 0.800500 1.125683 -1.996486 21 6 0 1.684064 1.207626 -0.192200 22 6 0 1.788382 -1.060331 -0.073791 23 8 0 2.368699 0.126121 0.408934 24 8 0 2.022561 2.332081 0.120106 25 8 0 2.263662 -2.118837 0.282588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210818 0.6760545 0.5499195 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.5194888727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002805 -0.001171 0.002052 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.107320851240 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0022 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 -0.002468306 -0.028111430 0.020107603 2 6 0.033414871 -0.002891480 -0.023459070 3 6 0.035955089 0.053245807 0.010036882 4 6 -0.019180185 0.019073337 0.022882536 5 1 -0.001547384 -0.003605464 -0.002203894 6 1 -0.003087956 -0.002806190 0.001450612 7 1 -0.002841530 0.003275341 -0.001672569 8 1 -0.004067815 -0.000803024 0.001718900 9 6 0.001702805 0.006747829 0.025043326 10 1 -0.000127814 -0.001480461 0.000991627 11 1 0.000089840 -0.001142614 -0.000222629 12 6 0.006144844 -0.006320163 0.023526634 13 1 -0.000278153 -0.000008208 0.000782415 14 1 -0.001241125 0.001428013 0.000793832 15 1 0.004589630 -0.002527805 0.009057807 16 1 0.007126587 0.007286152 0.019383369 17 6 -0.204216048 -0.153057098 -0.024757820 18 1 -0.019722931 -0.000120969 -0.014300683 19 6 -0.224076506 -0.033582984 -0.000724138 20 1 -0.014877555 -0.013729693 -0.013645722 21 6 0.159378177 0.006770749 -0.022640705 22 6 0.135467821 0.102059750 -0.028919166 23 8 0.049613006 0.026128790 -0.002461174 24 8 0.044565918 -0.017910389 0.002106738 25 8 0.019684719 0.042082203 -0.002874716 ------------------------------------------------------------------- Cartesian Forces: Max 0.224076506 RMS 0.050571480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.230676107 RMS 0.026778094 Search for a saddle point. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02262 -0.00206 0.00101 0.00299 0.00404 Eigenvalues --- 0.00898 0.01155 0.01243 0.01556 0.01930 Eigenvalues --- 0.02121 0.02537 0.02765 0.03054 0.03098 Eigenvalues --- 0.03380 0.03570 0.03658 0.03684 0.03744 Eigenvalues --- 0.03878 0.04026 0.04102 0.04216 0.04470 Eigenvalues --- 0.05047 0.05202 0.05862 0.06216 0.06456 Eigenvalues --- 0.06813 0.06861 0.07339 0.08164 0.08435 Eigenvalues --- 0.08784 0.09402 0.11152 0.11872 0.15622 Eigenvalues --- 0.17956 0.19232 0.19638 0.23529 0.27279 Eigenvalues --- 0.30212 0.31923 0.32203 0.32302 0.32399 Eigenvalues --- 0.32600 0.32748 0.33557 0.33716 0.34223 Eigenvalues --- 0.34481 0.34853 0.36538 0.39544 0.41173 Eigenvalues --- 0.42169 0.45942 0.55106 0.56218 0.63131 Eigenvalues --- 1.08040 1.20457 1.43474 1.51173 Eigenvectors required to have negative eigenvalues: R7 R11 A18 D52 D43 1 -0.81348 -0.47815 0.08341 -0.07024 0.06844 D54 D44 D53 D75 D45 1 -0.06261 0.06076 -0.05783 0.05708 0.05668 RFO step: Lambda0=4.719534229D-02 Lambda=-1.30178043D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.03271358 RMS(Int)= 0.00397026 Iteration 2 RMS(Cart)= 0.00660577 RMS(Int)= 0.00021918 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00021909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75012 0.02334 0.00000 0.00066 0.00084 2.75096 R2 2.78691 0.04477 0.00000 0.02061 0.02070 2.80762 R3 2.12716 0.00393 0.00000 0.00312 0.00312 2.13028 R4 2.12182 0.00360 0.00000 0.00106 0.00106 2.12289 R5 2.84181 -0.01260 0.00000 -0.01927 -0.01906 2.82275 R6 2.10212 -0.00462 0.00000 -0.00360 -0.00360 2.09852 R7 5.14682 -0.05490 0.00000 0.25673 0.25663 5.40344 R8 2.77574 0.02232 0.00000 0.01036 0.01025 2.78599 R9 2.87946 -0.01513 0.00000 -0.00996 -0.01008 2.86938 R10 2.11244 -0.00355 0.00000 -0.00130 -0.00130 2.11114 R11 4.07003 -0.07249 0.00000 -0.06935 -0.06933 4.00070 R12 2.12236 0.00372 0.00000 0.00142 0.00142 2.12377 R13 2.11963 0.00352 0.00000 0.00035 0.00035 2.11998 R14 2.11883 -0.00005 0.00000 0.00106 0.00106 2.11988 R15 2.12386 0.00061 0.00000 0.00293 0.00293 2.12679 R16 2.88534 0.00727 0.00000 0.00117 0.00128 2.88663 R17 2.11679 -0.00019 0.00000 0.00045 0.00045 2.11723 R18 2.11869 0.00037 0.00000 0.00117 0.00117 2.11986 R19 2.10631 0.00081 0.00000 -0.00292 -0.00292 2.10339 R20 2.82574 0.00027 0.00000 -0.01843 -0.01858 2.80715 R21 2.48484 0.23068 0.00000 0.06162 0.06156 2.54640 R22 2.09362 0.00097 0.00000 -0.00562 -0.00562 2.08800 R23 2.46421 0.22338 0.00000 0.04966 0.04974 2.51395 R24 2.67230 0.04006 0.00000 0.01172 0.01173 2.68404 R25 2.29624 0.04501 0.00000 0.00555 0.00555 2.30179 R26 2.65737 0.03231 0.00000 -0.00375 -0.00382 2.65355 R27 2.29377 0.04345 0.00000 0.00536 0.00536 2.29913 A1 1.95865 -0.00531 0.00000 0.00283 0.00298 1.96163 A2 1.87535 0.00090 0.00000 -0.00626 -0.00625 1.86911 A3 1.90635 0.00274 0.00000 0.00604 0.00592 1.91227 A4 1.92545 0.00039 0.00000 -0.00107 -0.00114 1.92431 A5 1.92540 0.00338 0.00000 -0.00020 -0.00025 1.92516 A6 1.86986 -0.00200 0.00000 -0.00161 -0.00158 1.86828 A7 1.98532 0.01005 0.00000 0.02365 0.02233 2.00765 A8 2.00880 0.00126 0.00000 0.01494 0.01435 2.02315 A9 1.80415 -0.00710 0.00000 -0.03989 -0.03947 1.76468 A10 1.95395 0.00426 0.00000 0.01425 0.01371 1.96766 A11 1.79266 -0.01105 0.00000 -0.03689 -0.03666 1.75600 A12 1.89656 -0.00079 0.00000 0.01175 0.01198 1.90854 A13 1.93353 0.01268 0.00000 0.00592 0.00532 1.93884 A14 1.94928 0.00107 0.00000 -0.00085 -0.00070 1.94858 A15 2.03644 -0.01048 0.00000 0.00281 0.00282 2.03926 A16 1.89524 0.00305 0.00000 0.00043 0.00057 1.89582 A17 1.98608 -0.00974 0.00000 0.00595 0.00634 1.99242 A18 1.64023 0.00271 0.00000 -0.01814 -0.01831 1.62192 A19 1.96612 -0.00676 0.00000 0.00667 0.00653 1.97264 A20 1.90882 0.00137 0.00000 -0.00786 -0.00782 1.90100 A21 1.93124 0.00313 0.00000 0.00163 0.00166 1.93290 A22 1.88737 0.00031 0.00000 -0.00058 -0.00058 1.88679 A23 1.89453 0.00413 0.00000 -0.00007 0.00001 1.89454 A24 1.87296 -0.00205 0.00000 -0.00009 -0.00012 1.87284 A25 1.94364 -0.00362 0.00000 0.00085 0.00067 1.94431 A26 1.87729 -0.00233 0.00000 -0.00758 -0.00757 1.86971 A27 1.92713 0.00730 0.00000 0.00973 0.00997 1.93710 A28 1.87425 0.00113 0.00000 -0.00066 -0.00063 1.87362 A29 1.91577 -0.00293 0.00000 -0.00202 -0.00204 1.91374 A30 1.92477 0.00031 0.00000 -0.00072 -0.00086 1.92391 A31 1.93236 0.00537 0.00000 0.01189 0.01182 1.94418 A32 1.92710 -0.00178 0.00000 -0.00563 -0.00555 1.92155 A33 1.89150 -0.00300 0.00000 -0.00091 -0.00095 1.89055 A34 1.92307 -0.00286 0.00000 0.00082 0.00091 1.92398 A35 1.91025 0.00118 0.00000 -0.00740 -0.00745 1.90280 A36 1.87842 0.00098 0.00000 0.00081 0.00079 1.87921 A37 1.94638 -0.01296 0.00000 -0.02841 -0.02867 1.91771 A38 1.79205 0.01171 0.00000 0.03916 0.03920 1.83125 A39 1.98442 -0.00520 0.00000 -0.01952 -0.01954 1.96488 A40 1.93395 0.00590 0.00000 0.00437 0.00466 1.93861 A41 1.94020 0.01446 0.00000 0.01472 0.01431 1.95451 A42 1.85929 -0.01407 0.00000 -0.00725 -0.00703 1.85227 A43 1.77805 0.00134 0.00000 -0.04223 -0.04252 1.73554 A44 1.89998 -0.00874 0.00000 -0.00620 -0.00586 1.89412 A45 1.93142 -0.00221 0.00000 0.00152 0.00139 1.93281 A46 1.99308 0.00716 0.00000 0.01939 0.01894 2.01202 A47 1.88547 -0.01181 0.00000 0.00369 0.00351 1.88898 A48 1.96696 0.01284 0.00000 0.01799 0.01766 1.98462 A49 1.89612 0.00792 0.00000 -0.00123 -0.00115 1.89497 A50 2.33316 0.01544 0.00000 0.01335 0.01330 2.34646 A51 2.05285 -0.02335 0.00000 -0.01247 -0.01252 2.04033 A52 1.90796 0.00806 0.00000 0.00478 0.00466 1.91261 A53 2.31126 0.01510 0.00000 0.00214 0.00220 2.31346 A54 2.06393 -0.02316 0.00000 -0.00691 -0.00685 2.05708 A55 1.87501 0.00995 0.00000 -0.00003 -0.00011 1.87490 D1 -0.92960 0.01352 0.00000 0.04038 0.04067 -0.88894 D2 3.06583 -0.00416 0.00000 -0.01935 -0.01947 3.04636 D3 1.00057 0.00083 0.00000 -0.01519 -0.01528 0.98529 D4 1.18997 0.01131 0.00000 0.03660 0.03690 1.22687 D5 -1.09779 -0.00636 0.00000 -0.02313 -0.02323 -1.12102 D6 3.12014 -0.00138 0.00000 -0.01896 -0.01905 3.10109 D7 -3.07049 0.01086 0.00000 0.03444 0.03471 -3.03579 D8 0.92494 -0.00682 0.00000 -0.02529 -0.02542 0.89951 D9 -1.14032 -0.00183 0.00000 -0.02112 -0.02124 -1.16156 D10 -0.03306 0.00055 0.00000 -0.01348 -0.01335 -0.04640 D11 2.06625 -0.00251 0.00000 -0.01529 -0.01525 2.05100 D12 -2.15732 -0.00231 0.00000 -0.01925 -0.01919 -2.17651 D13 -2.12367 0.00266 0.00000 -0.00670 -0.00663 -2.13029 D14 -0.02436 -0.00040 0.00000 -0.00850 -0.00853 -0.03289 D15 2.03525 -0.00020 0.00000 -0.01247 -0.01247 2.02279 D16 2.09702 0.00280 0.00000 -0.00392 -0.00383 2.09319 D17 -2.08686 -0.00026 0.00000 -0.00573 -0.00573 -2.09259 D18 -0.02725 -0.00006 0.00000 -0.00969 -0.00967 -0.03691 D19 3.03794 -0.00696 0.00000 -0.03155 -0.03179 3.00616 D20 -1.19609 -0.00904 0.00000 -0.03646 -0.03673 -1.23282 D21 0.90494 -0.00583 0.00000 -0.03633 -0.03665 0.86829 D22 -0.93082 0.00856 0.00000 0.02643 0.02656 -0.90426 D23 1.11834 0.00649 0.00000 0.02151 0.02162 1.13996 D24 -3.06382 0.00969 0.00000 0.02164 0.02169 -3.04213 D25 1.10076 0.00336 0.00000 0.02588 0.02590 1.12666 D26 -3.13327 0.00128 0.00000 0.02096 0.02095 -3.11232 D27 -1.03224 0.00449 0.00000 0.02109 0.02103 -1.01121 D28 -1.03185 -0.00824 0.00000 -0.00299 -0.00353 -1.03538 D29 1.07926 -0.00324 0.00000 -0.00566 -0.00601 1.07325 D30 -3.03314 0.00546 0.00000 0.01379 0.01318 -3.01995 D31 1.03731 -0.00429 0.00000 -0.00693 -0.00641 1.03090 D32 -3.13476 0.00071 0.00000 -0.00961 -0.00890 3.13953 D33 -0.96397 0.00940 0.00000 0.00984 0.01030 -0.95367 D34 3.10958 -0.00539 0.00000 -0.00420 -0.00427 3.10531 D35 -1.06250 -0.00039 0.00000 -0.00688 -0.00675 -1.06925 D36 1.10830 0.00831 0.00000 0.01258 0.01244 1.12074 D37 0.97371 -0.01205 0.00000 -0.02085 -0.02078 0.95293 D38 -1.13789 -0.00970 0.00000 -0.01481 -0.01469 -1.15258 D39 3.11865 -0.00963 0.00000 -0.01435 -0.01425 3.10441 D40 3.08885 0.00139 0.00000 -0.01678 -0.01682 3.07203 D41 0.97725 0.00373 0.00000 -0.01073 -0.01073 0.96652 D42 -1.04939 0.00380 0.00000 -0.01028 -0.01029 -1.05968 D43 -1.33622 -0.00043 0.00000 -0.03847 -0.03859 -1.37482 D44 2.83536 0.00191 0.00000 -0.03243 -0.03250 2.80286 D45 0.80872 0.00198 0.00000 -0.03197 -0.03206 0.77666 D46 -0.96305 0.00565 0.00000 0.01700 0.01709 -0.94596 D47 -3.09761 0.00683 0.00000 0.01174 0.01171 -3.08589 D48 1.13219 0.00845 0.00000 0.01451 0.01447 1.14666 D49 -3.10980 -0.00595 0.00000 0.01395 0.01412 -3.09567 D50 1.03884 -0.00477 0.00000 0.00868 0.00874 1.04758 D51 -1.01455 -0.00315 0.00000 0.01146 0.01150 -1.00305 D52 1.37227 -0.00640 0.00000 0.03248 0.03263 1.40490 D53 -0.76228 -0.00522 0.00000 0.02721 0.02725 -0.73504 D54 -2.81567 -0.00361 0.00000 0.02999 0.03000 -2.78566 D55 -0.97691 -0.00144 0.00000 -0.00223 -0.00197 -0.97888 D56 1.09463 0.00607 0.00000 0.01191 0.01173 1.10636 D57 3.09580 -0.00601 0.00000 0.01754 0.01717 3.11298 D58 3.02056 0.00026 0.00000 -0.02029 -0.01979 3.00077 D59 -1.19108 0.00778 0.00000 -0.00616 -0.00608 -1.19717 D60 0.81009 -0.00431 0.00000 -0.00053 -0.00064 0.80945 D61 1.06007 -0.00204 0.00000 -0.01314 -0.01275 1.04732 D62 3.13161 0.00547 0.00000 0.00100 0.00095 3.13257 D63 -1.15040 -0.00661 0.00000 0.00663 0.00639 -1.14401 D64 0.04319 -0.00096 0.00000 0.01397 0.01376 0.05695 D65 2.18009 -0.00152 0.00000 0.01544 0.01539 2.19548 D66 -2.04081 -0.00132 0.00000 0.01243 0.01239 -2.02842 D67 -2.10611 0.00069 0.00000 0.00774 0.00756 -2.09855 D68 0.03080 0.00013 0.00000 0.00921 0.00919 0.03999 D69 2.09308 0.00033 0.00000 0.00620 0.00619 2.09927 D70 2.11551 0.00091 0.00000 0.01022 0.01008 2.12560 D71 -2.03077 0.00035 0.00000 0.01169 0.01171 -2.01905 D72 0.03152 0.00055 0.00000 0.00868 0.00872 0.04024 D73 0.02476 0.00025 0.00000 0.00069 0.00066 0.02541 D74 -2.02024 0.00649 0.00000 0.02492 0.02515 -1.99510 D75 2.05967 -0.00630 0.00000 -0.01595 -0.01593 2.04375 D76 2.10500 -0.00556 0.00000 -0.00848 -0.00838 2.09662 D77 0.06000 0.00069 0.00000 0.01575 0.01611 0.07611 D78 -2.14327 -0.01211 0.00000 -0.02512 -0.02496 -2.16823 D79 -2.06559 0.00664 0.00000 0.00739 0.00731 -2.05828 D80 2.17260 0.01288 0.00000 0.03162 0.03180 2.20440 D81 -0.03067 0.00009 0.00000 -0.00925 -0.00927 -0.03994 D82 -1.92007 -0.00363 0.00000 -0.03067 -0.03068 -1.95075 D83 1.23165 -0.00357 0.00000 -0.03154 -0.03162 1.20004 D84 2.14941 0.00612 0.00000 0.01152 0.01182 2.16123 D85 -0.98205 0.00618 0.00000 0.01065 0.01088 -0.97117 D86 0.04081 -0.00056 0.00000 0.00227 0.00230 0.04312 D87 -3.09065 -0.00050 0.00000 0.00140 0.00137 -3.08928 D88 1.93997 -0.00290 0.00000 -0.03407 -0.03428 1.90569 D89 -1.14946 -0.00221 0.00000 -0.02508 -0.02527 -1.17473 D90 0.00730 0.00282 0.00000 0.01292 0.01307 0.02037 D91 -3.08212 0.00351 0.00000 0.02190 0.02208 -3.06005 D92 -2.21118 -0.00673 0.00000 -0.02824 -0.02819 -2.23937 D93 0.98258 -0.00604 0.00000 -0.01926 -0.01918 0.96340 D94 0.01702 -0.00226 0.00000 -0.01140 -0.01145 0.00557 D95 3.11604 -0.00167 0.00000 -0.01791 -0.01785 3.09819 D96 -0.03757 0.00256 0.00000 0.00539 0.00550 -0.03207 D97 3.09554 0.00273 0.00000 0.00617 0.00632 3.10186 Item Value Threshold Converged? Maximum Force 0.230676 0.000450 NO RMS Force 0.026778 0.000300 NO Maximum Displacement 0.154483 0.001800 NO RMS Displacement 0.037001 0.001200 NO Predicted change in Energy=-2.499177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881497 -2.339013 -2.985668 2 6 0 3.321230 -2.489727 -3.139453 3 6 0 2.619619 0.009593 -2.802572 4 6 0 1.474571 -0.918661 -2.829474 5 1 0 1.401869 -2.783682 -3.903831 6 1 0 1.531798 -2.943696 -2.105862 7 1 0 0.812958 -0.632240 -3.691609 8 1 0 0.878273 -0.777139 -1.889829 9 6 0 3.938764 -1.624285 -4.188695 10 1 0 5.058639 -1.684022 -4.161594 11 1 0 3.605382 -2.024093 -5.186512 12 6 0 3.497889 -0.170606 -4.028027 13 1 0 4.392508 0.500700 -3.962580 14 1 0 2.908443 0.134777 -4.932287 15 1 0 2.285663 1.074681 -2.756506 16 1 0 3.699891 -3.533317 -3.166297 17 6 0 3.691060 0.153339 -0.982304 18 1 0 2.997938 0.428119 -0.155872 19 6 0 4.266522 -1.199480 -0.769277 20 1 0 3.875276 -1.745931 0.107746 21 6 0 5.592633 -1.095099 -0.786600 22 6 0 4.738536 0.997086 -1.063750 23 8 0 5.936572 0.270101 -0.974413 24 8 0 6.511693 -1.892672 -0.733093 25 8 0 4.814303 2.205293 -1.185083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455745 0.000000 3 C 2.468663 2.617699 0.000000 4 C 1.485727 2.444275 1.474285 0.000000 5 H 1.127296 2.086775 3.240073 2.153562 0.000000 6 H 1.123383 2.115766 3.223457 2.151198 1.809745 7 H 2.133823 3.169631 2.113376 1.123853 2.240660 8 H 2.155637 3.234587 2.117624 1.121843 2.890774 9 C 2.488062 1.493735 2.516155 2.901315 2.803780 10 H 3.450514 2.170835 3.265592 3.899470 3.827226 11 H 2.813302 2.118492 3.284932 3.364218 2.660398 12 C 2.898486 2.489798 1.518411 2.467779 3.352147 13 H 3.914524 3.281437 2.174843 3.436986 4.442357 14 H 3.311130 3.205101 2.152854 2.754550 3.441641 15 H 3.445167 3.731494 1.117166 2.153279 4.121215 16 H 2.183013 1.110489 3.721760 3.449916 2.527214 17 C 3.674207 3.431597 2.117079 3.077993 4.733055 18 H 4.112323 4.185701 2.706162 3.358960 5.187514 19 C 3.449532 2.859379 2.882436 3.481129 4.532258 20 H 3.727749 3.377055 3.623326 3.882656 4.825704 21 C 4.489515 3.555303 3.758098 4.600315 5.489166 22 C 4.794371 4.298274 2.913495 4.176283 5.787367 23 O 5.224582 4.375393 3.796341 4.976330 6.202468 24 O 5.168368 4.040557 4.801000 5.542212 6.079291 25 O 5.700366 5.300193 3.500572 4.859724 6.627682 6 7 8 9 10 6 H 0.000000 7 H 2.893813 0.000000 8 H 2.273265 1.808776 0.000000 9 C 3.445652 3.316912 3.920337 0.000000 10 H 4.272168 4.399197 4.843430 1.121795 0.000000 11 H 3.825680 3.459714 4.456471 1.125447 1.810542 12 C 3.905158 2.745021 3.435427 1.527536 2.178120 13 H 4.847156 3.764327 4.275396 2.184622 2.292672 14 H 4.400094 2.553165 3.769580 2.169976 2.919819 15 H 4.139928 2.440668 2.482159 3.473950 4.156213 16 H 2.484513 4.126328 4.145771 2.178705 2.501341 17 C 3.939089 4.030005 3.098574 3.674540 3.918425 18 H 4.161870 4.289515 2.992028 4.621815 4.975283 19 C 3.508200 4.559484 3.593639 3.461257 3.517108 20 H 3.438981 5.005317 3.729731 4.298631 4.430739 21 C 4.652757 5.612362 4.852154 3.819630 3.467358 22 C 5.186418 4.997050 4.328038 4.156501 4.109433 23 O 5.568726 5.869310 5.246054 4.232203 3.840246 24 O 5.271481 6.543477 5.858146 4.316617 3.729548 25 O 6.175335 5.508632 4.988376 4.945091 4.903681 11 12 13 14 15 11 H 0.000000 12 C 2.188391 0.000000 13 H 2.914130 1.120392 0.000000 14 H 2.282778 1.121782 1.810161 0.000000 15 H 4.153190 2.153369 2.494567 2.450571 0.000000 16 H 2.523481 3.477241 4.169781 4.147292 4.837522 17 C 4.735390 3.068987 3.081353 4.026811 2.443727 18 H 5.629358 3.949938 4.054765 4.786252 2.772846 19 C 4.541923 3.502689 3.619899 4.577694 3.611743 20 H 5.308426 4.441699 4.677867 5.465690 4.322807 21 C 4.916445 3.968562 3.751496 5.089617 4.418656 22 C 5.235335 3.419012 2.961309 4.365593 2.981280 23 O 5.332875 3.932678 3.371417 4.985243 4.141538 24 O 5.319480 4.785929 4.544092 5.892980 5.546054 25 O 5.946481 3.931943 3.286037 4.686244 3.184599 16 17 18 19 20 16 H 0.000000 17 C 4.285013 0.000000 18 H 5.024776 1.113064 0.000000 19 C 3.393166 1.485482 2.152823 0.000000 20 H 3.734283 2.197583 2.359176 1.104922 0.000000 21 C 3.897479 2.283172 3.074158 1.330325 2.042732 22 C 5.101376 1.347497 2.043929 2.265924 3.105119 23 O 4.926773 2.248560 3.054595 2.234014 3.079675 24 O 4.064287 3.493457 4.250380 2.350025 2.771144 25 O 6.172420 2.348044 2.741679 3.473534 4.262084 21 22 23 24 25 21 C 0.000000 22 C 2.276737 0.000000 23 O 1.420331 1.404200 0.000000 24 O 1.218056 3.406483 2.250909 0.000000 25 O 3.414261 1.216646 2.246962 4.458560 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.665668 0.570571 -0.806424 2 6 0 -1.802681 1.302750 0.109197 3 6 0 -1.130111 -1.220099 -0.078506 4 6 0 -2.310252 -0.869616 -0.889642 5 1 0 -3.722566 0.690781 -0.433175 6 1 0 -2.620387 1.042717 -1.824764 7 1 0 -3.179418 -1.481149 -0.524097 8 1 0 -2.114588 -1.169869 -1.952702 9 6 0 -1.659898 0.694348 1.465923 10 1 0 -0.878907 1.224453 2.072112 11 1 0 -2.644095 0.829219 1.994880 12 6 0 -1.312826 -0.789889 1.366176 13 1 0 -0.385114 -1.011297 1.954060 14 1 0 -2.149026 -1.391563 1.810195 15 1 0 -0.926253 -2.318285 -0.100646 16 1 0 -1.955317 2.402094 0.145662 17 6 0 0.765087 -0.741840 -0.891843 18 1 0 0.876558 -1.212882 -1.894143 19 6 0 0.774582 0.740091 -0.994061 20 1 0 0.811462 1.141890 -2.022676 21 6 0 1.737552 1.205659 -0.203049 22 6 0 1.779311 -1.066579 -0.066226 23 8 0 2.394730 0.103782 0.406314 24 8 0 2.108061 2.318594 0.125216 25 8 0 2.226843 -2.134686 0.306724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2174116 0.6620669 0.5419207 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 475.8188665861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003092 -0.000712 0.002374 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.821055139073E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0017 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 -0.000962737 -0.019801929 0.019058165 2 6 0.023360375 -0.004261888 -0.027519259 3 6 0.032984852 0.046962436 0.015303216 4 6 -0.013642542 0.013840718 0.020604140 5 1 -0.001546164 -0.002738429 -0.001513109 6 1 -0.002431251 -0.002066557 0.001040554 7 1 -0.002213685 0.002948676 -0.000964166 8 1 -0.003155775 -0.001386738 0.001292402 9 6 0.001984139 0.007225128 0.023141031 10 1 -0.000016337 -0.001548981 0.000744958 11 1 0.000393003 -0.000723947 -0.000522369 12 6 0.005867584 -0.006600316 0.020013140 13 1 0.000076069 -0.000247047 0.000460506 14 1 -0.000936856 0.001566249 0.000675771 15 1 0.003055113 -0.002134382 0.007370774 16 1 0.006867115 0.005898995 0.019070092 17 6 -0.160443232 -0.122642021 -0.024721059 18 1 -0.017071857 0.000685309 -0.014194259 19 6 -0.169927962 -0.026516237 0.004651628 20 1 -0.012499939 -0.013459944 -0.013618471 21 6 0.121336466 0.005955749 -0.020452915 22 6 0.103411994 0.078966300 -0.026464836 23 8 0.036964153 0.020256023 -0.002665791 24 8 0.033657851 -0.011496967 0.002382886 25 8 0.014889622 0.031319802 -0.003173031 ------------------------------------------------------------------- Cartesian Forces: Max 0.169927962 RMS 0.039519646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.176719662 RMS 0.020860346 Search for a saddle point. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02139 -0.00057 0.00101 0.00299 0.00404 Eigenvalues --- 0.00910 0.01153 0.01242 0.01564 0.01929 Eigenvalues --- 0.02119 0.02533 0.02759 0.03044 0.03094 Eigenvalues --- 0.03374 0.03571 0.03656 0.03682 0.03742 Eigenvalues --- 0.03877 0.04023 0.04126 0.04210 0.04465 Eigenvalues --- 0.05041 0.05186 0.05841 0.06205 0.06453 Eigenvalues --- 0.06810 0.06859 0.07335 0.08163 0.08433 Eigenvalues --- 0.08762 0.09375 0.11110 0.11851 0.15576 Eigenvalues --- 0.17939 0.19202 0.19597 0.23514 0.27267 Eigenvalues --- 0.30194 0.31920 0.32202 0.32302 0.32396 Eigenvalues --- 0.32600 0.32748 0.33556 0.33714 0.34222 Eigenvalues --- 0.34478 0.34852 0.36536 0.39526 0.41157 Eigenvalues --- 0.42151 0.45917 0.55099 0.56168 0.63008 Eigenvalues --- 1.08029 1.20062 1.43461 1.50536 Eigenvectors required to have negative eigenvalues: R7 R11 A18 D52 D43 1 -0.78501 -0.52591 0.08346 -0.06548 0.06359 D75 D54 D44 D80 D1 1 0.06005 -0.05809 0.05630 -0.05571 -0.05565 RFO step: Lambda0=4.274301783D-02 Lambda=-1.00963460D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.03250140 RMS(Int)= 0.00432402 Iteration 2 RMS(Cart)= 0.00720130 RMS(Int)= 0.00023038 Iteration 3 RMS(Cart)= 0.00001036 RMS(Int)= 0.00023026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75096 0.01836 0.00000 -0.00069 -0.00053 2.75043 R2 2.80762 0.03473 0.00000 0.01797 0.01804 2.82565 R3 2.13028 0.00297 0.00000 0.00289 0.00289 2.13317 R4 2.12289 0.00268 0.00000 0.00085 0.00085 2.12374 R5 2.82275 -0.00986 0.00000 -0.01652 -0.01630 2.80645 R6 2.09852 -0.00366 0.00000 -0.00292 -0.00292 2.09560 R7 5.40344 -0.04687 0.00000 0.26187 0.26172 5.66516 R8 2.78599 0.01746 0.00000 0.00805 0.00795 2.79394 R9 2.86938 -0.01226 0.00000 -0.00960 -0.00971 2.85967 R10 2.11114 -0.00264 0.00000 -0.00078 -0.00078 2.11036 R11 4.00070 -0.06889 0.00000 -0.05773 -0.05765 3.94305 R12 2.12377 0.00279 0.00000 0.00128 0.00128 2.12506 R13 2.11998 0.00258 0.00000 0.00016 0.00016 2.12014 R14 2.11988 0.00008 0.00000 0.00127 0.00127 2.12115 R15 2.12679 0.00060 0.00000 0.00303 0.00303 2.12981 R16 2.88663 0.00541 0.00000 0.00040 0.00054 2.88716 R17 2.11723 -0.00006 0.00000 0.00071 0.00071 2.11794 R18 2.11986 0.00037 0.00000 0.00136 0.00136 2.12122 R19 2.10339 0.00026 0.00000 -0.00315 -0.00315 2.10024 R20 2.80715 0.00066 0.00000 -0.01751 -0.01764 2.78951 R21 2.54640 0.17672 0.00000 0.05616 0.05609 2.60249 R22 2.08800 0.00027 0.00000 -0.00559 -0.00559 2.08241 R23 2.51395 0.17003 0.00000 0.04379 0.04388 2.55783 R24 2.68404 0.02972 0.00000 0.00983 0.00984 2.69388 R25 2.30179 0.03303 0.00000 0.00423 0.00423 2.30602 R26 2.65355 0.02347 0.00000 -0.00440 -0.00448 2.64907 R27 2.29913 0.03235 0.00000 0.00433 0.00433 2.30345 A1 1.96163 -0.00393 0.00000 0.00429 0.00439 1.96601 A2 1.86911 0.00065 0.00000 -0.00616 -0.00612 1.86298 A3 1.91227 0.00224 0.00000 0.00549 0.00539 1.91766 A4 1.92431 0.00009 0.00000 -0.00194 -0.00198 1.92233 A5 1.92516 0.00258 0.00000 -0.00041 -0.00045 1.92470 A6 1.86828 -0.00159 0.00000 -0.00167 -0.00165 1.86663 A7 2.00765 0.00838 0.00000 0.02279 0.02140 2.02905 A8 2.02315 0.00121 0.00000 0.01413 0.01352 2.03667 A9 1.76468 -0.00680 0.00000 -0.04051 -0.04007 1.72462 A10 1.96766 0.00367 0.00000 0.01319 0.01265 1.98031 A11 1.75600 -0.00961 0.00000 -0.03766 -0.03739 1.71860 A12 1.90854 -0.00079 0.00000 0.01216 0.01235 1.92089 A13 1.93884 0.01072 0.00000 0.00762 0.00700 1.94584 A14 1.94858 0.00097 0.00000 0.00078 0.00088 1.94945 A15 2.03926 -0.00935 0.00000 -0.00092 -0.00086 2.03840 A16 1.89582 0.00263 0.00000 0.00213 0.00229 1.89811 A17 1.99242 -0.00765 0.00000 0.00537 0.00579 1.99821 A18 1.62192 0.00204 0.00000 -0.01911 -0.01930 1.60262 A19 1.97264 -0.00528 0.00000 0.00747 0.00730 1.97994 A20 1.90100 0.00097 0.00000 -0.00781 -0.00776 1.89324 A21 1.93290 0.00230 0.00000 0.00060 0.00063 1.93353 A22 1.88679 0.00017 0.00000 -0.00075 -0.00074 1.88606 A23 1.89454 0.00353 0.00000 0.00010 0.00020 1.89474 A24 1.87284 -0.00160 0.00000 0.00002 -0.00001 1.87283 A25 1.94431 -0.00310 0.00000 0.00004 -0.00013 1.94418 A26 1.86971 -0.00182 0.00000 -0.00722 -0.00719 1.86253 A27 1.93710 0.00616 0.00000 0.01061 0.01081 1.94791 A28 1.87362 0.00080 0.00000 -0.00118 -0.00116 1.87246 A29 1.91374 -0.00215 0.00000 -0.00139 -0.00139 1.91235 A30 1.92391 -0.00004 0.00000 -0.00140 -0.00152 1.92239 A31 1.94418 0.00430 0.00000 0.01188 0.01175 1.95593 A32 1.92155 -0.00140 0.00000 -0.00509 -0.00500 1.91655 A33 1.89055 -0.00231 0.00000 -0.00103 -0.00105 1.88950 A34 1.92398 -0.00208 0.00000 0.00062 0.00074 1.92472 A35 1.90280 0.00070 0.00000 -0.00726 -0.00730 1.89550 A36 1.87921 0.00070 0.00000 0.00042 0.00039 1.87959 A37 1.91771 -0.01185 0.00000 -0.02897 -0.02928 1.88843 A38 1.83125 0.01099 0.00000 0.03878 0.03884 1.87010 A39 1.96488 -0.00556 0.00000 -0.02409 -0.02409 1.94078 A40 1.93861 0.00537 0.00000 0.00745 0.00773 1.94634 A41 1.95451 0.01230 0.00000 0.01594 0.01544 1.96995 A42 1.85227 -0.01103 0.00000 -0.00637 -0.00612 1.84615 A43 1.73554 -0.00026 0.00000 -0.04272 -0.04302 1.69252 A44 1.89412 -0.00708 0.00000 -0.00670 -0.00631 1.88781 A45 1.93281 -0.00291 0.00000 0.00015 0.00001 1.93282 A46 2.01202 0.00636 0.00000 0.01901 0.01852 2.03054 A47 1.88898 -0.00908 0.00000 0.00350 0.00328 1.89225 A48 1.98462 0.01110 0.00000 0.01858 0.01822 2.00284 A49 1.89497 0.00650 0.00000 -0.00129 -0.00119 1.89378 A50 2.34646 0.01213 0.00000 0.01239 0.01232 2.35878 A51 2.04033 -0.01864 0.00000 -0.01153 -0.01160 2.02874 A52 1.91261 0.00625 0.00000 0.00348 0.00334 1.91595 A53 2.31346 0.01169 0.00000 0.00143 0.00150 2.31496 A54 2.05708 -0.01794 0.00000 -0.00489 -0.00482 2.05226 A55 1.87490 0.00737 0.00000 0.00055 0.00048 1.87538 D1 -0.88894 0.01235 0.00000 0.04431 0.04459 -0.84435 D2 3.04636 -0.00441 0.00000 -0.01864 -0.01876 3.02761 D3 0.98529 0.00042 0.00000 -0.01361 -0.01374 0.97155 D4 1.22687 0.01050 0.00000 0.04040 0.04070 1.26756 D5 -1.12102 -0.00626 0.00000 -0.02254 -0.02265 -1.14367 D6 3.10109 -0.00143 0.00000 -0.01752 -0.01763 3.08346 D7 -3.03579 0.01013 0.00000 0.03790 0.03817 -2.99762 D8 0.89951 -0.00662 0.00000 -0.02504 -0.02517 0.87434 D9 -1.16156 -0.00180 0.00000 -0.02002 -0.02016 -1.18172 D10 -0.04640 0.00031 0.00000 -0.01289 -0.01275 -0.05915 D11 2.05100 -0.00220 0.00000 -0.01442 -0.01438 2.03662 D12 -2.17651 -0.00222 0.00000 -0.01880 -0.01872 -2.19523 D13 -2.13029 0.00200 0.00000 -0.00659 -0.00652 -2.13682 D14 -0.03289 -0.00051 0.00000 -0.00813 -0.00815 -0.04104 D15 2.02279 -0.00053 0.00000 -0.01250 -0.01249 2.01029 D16 2.09319 0.00232 0.00000 -0.00309 -0.00301 2.09019 D17 -2.09259 -0.00020 0.00000 -0.00463 -0.00464 -2.09722 D18 -0.03691 -0.00021 0.00000 -0.00900 -0.00898 -0.04589 D19 3.00616 -0.00697 0.00000 -0.03457 -0.03482 2.97133 D20 -1.23282 -0.00879 0.00000 -0.04029 -0.04056 -1.27338 D21 0.86829 -0.00639 0.00000 -0.04033 -0.04067 0.82762 D22 -0.90426 0.00805 0.00000 0.02661 0.02672 -0.87754 D23 1.13996 0.00624 0.00000 0.02089 0.02098 1.16093 D24 -3.04213 0.00864 0.00000 0.02085 0.02087 -3.02125 D25 1.12666 0.00328 0.00000 0.02511 0.02516 1.15181 D26 -3.11232 0.00146 0.00000 0.01940 0.01942 -3.09290 D27 -1.01121 0.00386 0.00000 0.01935 0.01931 -0.99190 D28 -1.03538 -0.00687 0.00000 -0.00250 -0.00307 -1.03844 D29 1.07325 -0.00263 0.00000 -0.00464 -0.00501 1.06824 D30 -3.01995 0.00448 0.00000 0.01430 0.01367 -3.00628 D31 1.03090 -0.00321 0.00000 -0.00331 -0.00281 1.02809 D32 3.13953 0.00103 0.00000 -0.00545 -0.00475 3.13478 D33 -0.95367 0.00814 0.00000 0.01349 0.01393 -0.93975 D34 3.10531 -0.00421 0.00000 -0.00237 -0.00245 3.10287 D35 -1.06925 0.00003 0.00000 -0.00451 -0.00439 -1.07363 D36 1.12074 0.00714 0.00000 0.01443 0.01429 1.13503 D37 0.95293 -0.01047 0.00000 -0.02390 -0.02383 0.92910 D38 -1.15258 -0.00847 0.00000 -0.01828 -0.01817 -1.17074 D39 3.10441 -0.00854 0.00000 -0.01797 -0.01787 3.08654 D40 3.07203 0.00109 0.00000 -0.01529 -0.01532 3.05671 D41 0.96652 0.00309 0.00000 -0.00967 -0.00966 0.95686 D42 -1.05968 0.00302 0.00000 -0.00936 -0.00936 -1.06904 D43 -1.37482 -0.00089 0.00000 -0.03915 -0.03926 -1.41408 D44 2.80286 0.00111 0.00000 -0.03353 -0.03360 2.76926 D45 0.77666 0.00105 0.00000 -0.03322 -0.03330 0.74336 D46 -0.94596 0.00570 0.00000 0.02114 0.02123 -0.92473 D47 -3.08589 0.00638 0.00000 0.01577 0.01573 -3.07016 D48 1.14666 0.00768 0.00000 0.01874 0.01868 1.16534 D49 -3.09567 -0.00434 0.00000 0.01372 0.01391 -3.08176 D50 1.04758 -0.00366 0.00000 0.00835 0.00842 1.05600 D51 -1.00305 -0.00236 0.00000 0.01132 0.01136 -0.99169 D52 1.40490 -0.00477 0.00000 0.03280 0.03297 1.43787 D53 -0.73504 -0.00409 0.00000 0.02743 0.02748 -0.70756 D54 -2.78566 -0.00279 0.00000 0.03039 0.03042 -2.75524 D55 -0.97888 -0.00178 0.00000 -0.00298 -0.00270 -0.98158 D56 1.10636 0.00473 0.00000 0.01297 0.01282 1.11918 D57 3.11298 -0.00468 0.00000 0.01626 0.01582 3.12879 D58 3.00077 -0.00012 0.00000 -0.01958 -0.01901 2.98177 D59 -1.19717 0.00639 0.00000 -0.00363 -0.00349 -1.20066 D60 0.80945 -0.00302 0.00000 -0.00034 -0.00049 0.80896 D61 1.04732 -0.00230 0.00000 -0.01360 -0.01316 1.03416 D62 3.13257 0.00421 0.00000 0.00234 0.00236 3.13492 D63 -1.14401 -0.00520 0.00000 0.00563 0.00536 -1.13865 D64 0.05695 -0.00067 0.00000 0.01281 0.01260 0.06955 D65 2.19548 -0.00095 0.00000 0.01492 0.01487 2.21035 D66 -2.02842 -0.00090 0.00000 0.01143 0.01140 -2.01701 D67 -2.09855 0.00056 0.00000 0.00650 0.00632 -2.09223 D68 0.03999 0.00028 0.00000 0.00860 0.00858 0.04857 D69 2.09927 0.00033 0.00000 0.00512 0.00512 2.10439 D70 2.12560 0.00092 0.00000 0.00963 0.00948 2.13508 D71 -2.01905 0.00063 0.00000 0.01173 0.01175 -2.00730 D72 0.04024 0.00068 0.00000 0.00825 0.00829 0.04852 D73 0.02541 0.00017 0.00000 -0.00156 -0.00161 0.02380 D74 -1.99510 0.00606 0.00000 0.02434 0.02454 -1.97056 D75 2.04375 -0.00628 0.00000 -0.01921 -0.01922 2.02453 D76 2.09662 -0.00473 0.00000 -0.00948 -0.00934 2.08729 D77 0.07611 0.00116 0.00000 0.01642 0.01681 0.09293 D78 -2.16823 -0.01118 0.00000 -0.02713 -0.02695 -2.19518 D79 -2.05828 0.00639 0.00000 0.01024 0.01015 -2.04813 D80 2.20440 0.01228 0.00000 0.03613 0.03630 2.24070 D81 -0.03994 -0.00006 0.00000 -0.00742 -0.00746 -0.04740 D82 -1.95075 -0.00411 0.00000 -0.02969 -0.02975 -1.98050 D83 1.20004 -0.00417 0.00000 -0.03176 -0.03188 1.16816 D84 2.16123 0.00637 0.00000 0.01508 0.01540 2.17663 D85 -0.97117 0.00631 0.00000 0.01301 0.01327 -0.95790 D86 0.04312 -0.00025 0.00000 0.00076 0.00079 0.04391 D87 -3.08928 -0.00031 0.00000 -0.00131 -0.00134 -3.09062 D88 1.90569 -0.00354 0.00000 -0.03633 -0.03657 1.86912 D89 -1.17473 -0.00267 0.00000 -0.02639 -0.02660 -1.20133 D90 0.02037 0.00272 0.00000 0.01172 0.01187 0.03224 D91 -3.06005 0.00360 0.00000 0.02166 0.02184 -3.03821 D92 -2.23937 -0.00696 0.00000 -0.03147 -0.03144 -2.27082 D93 0.96340 -0.00609 0.00000 -0.02154 -0.02148 0.94192 D94 0.00557 -0.00212 0.00000 -0.01096 -0.01103 -0.00546 D95 3.09819 -0.00177 0.00000 -0.01802 -0.01798 3.08021 D96 -0.03207 0.00230 0.00000 0.00629 0.00639 -0.02569 D97 3.10186 0.00250 0.00000 0.00805 0.00818 3.11004 Item Value Threshold Converged? Maximum Force 0.176720 0.000450 NO RMS Force 0.020860 0.000300 NO Maximum Displacement 0.158933 0.001800 NO RMS Displacement 0.037039 0.001200 NO Predicted change in Energy=-1.821487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860185 -2.354628 -3.008407 2 6 0 3.290861 -2.530980 -3.209518 3 6 0 2.636785 -0.003573 -2.784390 4 6 0 1.478669 -0.922231 -2.812142 5 1 0 1.349254 -2.770898 -3.924880 6 1 0 1.518351 -2.972087 -2.133824 7 1 0 0.808251 -0.612606 -3.660223 8 1 0 0.896607 -0.791897 -1.861909 9 6 0 3.929206 -1.635896 -4.207960 10 1 0 5.048284 -1.715743 -4.173074 11 1 0 3.599317 -1.995885 -5.223745 12 6 0 3.513491 -0.179773 -4.005183 13 1 0 4.419421 0.474545 -3.919873 14 1 0 2.933817 0.155910 -4.905906 15 1 0 2.315357 1.064234 -2.724290 16 1 0 3.663230 -3.574738 -3.250401 17 6 0 3.680577 0.139830 -0.983359 18 1 0 2.961463 0.431261 -0.187654 19 6 0 4.274290 -1.185285 -0.717686 20 1 0 3.875041 -1.734904 0.149981 21 6 0 5.622048 -1.062165 -0.739351 22 6 0 4.741852 1.010897 -1.090838 23 8 0 5.947732 0.306815 -0.967366 24 8 0 6.562686 -1.836733 -0.673344 25 8 0 4.806754 2.216557 -1.258099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455466 0.000000 3 C 2.486112 2.645059 0.000000 4 C 1.495271 2.455610 1.478490 0.000000 5 H 1.128827 2.083060 3.258302 2.161597 0.000000 6 H 1.123834 2.119784 3.238241 2.159537 1.810235 7 H 2.136837 3.169645 2.116964 1.124531 2.240748 8 H 2.164502 3.251602 2.121472 1.121930 2.894336 9 C 2.497269 1.485109 2.522178 2.909082 2.832758 10 H 3.453781 2.163698 3.267307 3.901788 3.854578 11 H 2.839190 2.106795 3.293361 3.386106 2.711177 12 C 2.908089 2.492153 1.513273 2.472871 3.377025 13 H 3.922331 3.288074 2.166959 3.438905 4.467532 14 H 3.325055 3.197592 2.148137 2.768337 3.469792 15 H 3.460712 3.756677 1.116755 2.157269 4.133160 16 H 2.190480 1.108946 3.744860 3.464126 2.540780 17 C 3.692826 3.498697 2.086571 3.053001 4.749730 18 H 4.114686 4.244412 2.652836 3.304324 5.178793 19 C 3.527417 2.997875 2.889486 3.503061 4.621265 20 H 3.797252 3.501605 3.625096 3.895794 4.904831 21 C 4.579377 3.700483 3.770225 4.635044 5.596796 22 C 4.827820 4.374823 2.885928 4.165122 5.817516 23 O 5.287454 4.487682 3.789497 4.988614 6.274169 24 O 5.275818 4.197498 4.819719 5.590885 6.214903 25 O 5.713281 5.352109 3.459380 4.831479 6.628780 6 7 8 9 10 6 H 0.000000 7 H 2.898498 0.000000 8 H 2.283360 1.809388 0.000000 9 C 3.449590 3.329790 3.925933 0.000000 10 H 4.265838 4.411100 4.840599 1.122465 0.000000 11 H 3.851105 3.485414 4.478412 1.127049 1.811600 12 C 3.908911 2.761279 3.437499 1.527820 2.177839 13 H 4.846179 3.780193 4.271921 2.185695 2.292802 14 H 4.412748 2.580769 3.783448 2.165294 2.917379 15 H 4.156412 2.441133 2.490336 3.478001 4.158862 16 H 2.492075 4.134379 4.162490 2.178709 2.495108 17 C 3.960153 3.997751 3.064384 3.689589 3.935486 18 H 4.177670 4.217193 2.926239 4.623043 4.984779 19 C 3.576773 4.582566 3.587860 3.536120 3.580525 20 H 3.507189 5.018208 3.715917 4.359402 4.479472 21 C 4.736316 5.648561 4.864460 3.902067 3.542150 22 C 5.229048 4.970988 4.316310 4.169216 4.126578 23 O 5.633048 5.874613 5.246069 4.283692 3.895678 24 O 5.372834 6.597988 5.882926 4.412376 3.815254 25 O 6.205039 5.455491 4.970375 4.930838 4.900857 11 12 13 14 15 11 H 0.000000 12 C 2.188727 0.000000 13 H 2.911302 1.120767 0.000000 14 H 2.274673 1.122500 1.811300 0.000000 15 H 4.154535 2.150294 2.490830 2.442743 0.000000 16 H 2.528033 3.481079 4.173333 4.146140 4.859385 17 C 4.748553 3.043268 3.046480 3.993029 2.397746 18 H 5.626732 3.905333 4.007116 4.726361 2.693071 19 C 4.627875 3.521009 3.609723 4.597484 3.595026 20 H 5.387121 4.451352 4.662803 5.479331 4.304558 21 C 5.007302 3.986262 3.731423 5.105925 4.404061 22 C 5.237085 3.379345 2.897426 4.307521 2.925558 23 O 5.379056 3.923089 3.328839 4.961709 4.105437 24 O 5.432590 4.810848 4.524991 5.920633 5.537309 25 O 5.910070 3.867996 3.204634 4.589189 3.112012 16 17 18 19 20 16 H 0.000000 17 C 4.351757 0.000000 18 H 5.091260 1.111397 0.000000 19 C 3.535184 1.476145 2.148876 0.000000 20 H 3.872009 2.199296 2.375056 1.101965 0.000000 21 C 4.056522 2.296441 3.100548 1.353543 2.072563 22 C 5.182200 1.377177 2.078823 2.276197 3.135350 23 O 5.049520 2.273353 3.088889 2.255905 3.116588 24 O 4.250733 3.508484 4.283514 2.379729 2.812768 25 O 6.230250 2.378351 2.781768 3.485411 4.297071 21 22 23 24 25 21 C 0.000000 22 C 2.279446 0.000000 23 O 1.425540 1.401829 0.000000 24 O 1.220292 3.405691 2.249314 0.000000 25 O 3.418160 1.218935 2.243540 4.455826 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.708856 0.577704 -0.794333 2 6 0 -1.890176 1.317440 0.154843 3 6 0 -1.114572 -1.198597 -0.098799 4 6 0 -2.303458 -0.857018 -0.908619 5 1 0 -3.775182 0.652605 -0.431579 6 1 0 -2.669693 1.074912 -1.801434 7 1 0 -3.158988 -1.497948 -0.559551 8 1 0 -2.097487 -1.128564 -1.977527 9 6 0 -1.686303 0.682057 1.481595 10 1 0 -0.909074 1.226437 2.081173 11 1 0 -2.662367 0.772593 2.037779 12 6 0 -1.291873 -0.787805 1.346818 13 1 0 -0.349076 -0.990914 1.917780 14 1 0 -2.104699 -1.419226 1.794732 15 1 0 -0.889663 -2.291823 -0.136395 16 1 0 -2.058456 2.412118 0.210706 17 6 0 0.746462 -0.719950 -0.911957 18 1 0 0.826788 -1.209046 -1.906712 19 6 0 0.806747 0.750608 -1.025225 20 1 0 0.827783 1.161841 -2.047365 21 6 0 1.790247 1.202184 -0.212275 22 6 0 1.768293 -1.071956 -0.058394 23 8 0 2.416439 0.080877 0.406369 24 8 0 2.190148 2.302063 0.133351 25 8 0 2.183544 -2.149313 0.332338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2146954 0.6490746 0.5349803 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 474.3455479319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003327 -0.000177 0.002392 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.638700307136E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0013 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 0.000384106 -0.013164969 0.017985204 2 6 0.015330927 -0.004682741 -0.029931655 3 6 0.030235691 0.040996647 0.019830503 4 6 -0.009368561 0.009649123 0.018047694 5 1 -0.001557902 -0.002082466 -0.000915598 6 1 -0.001844713 -0.001515288 0.000756970 7 1 -0.001743826 0.002663293 -0.000388838 8 1 -0.002420950 -0.001819613 0.000967808 9 6 0.002274905 0.007241840 0.021371555 10 1 0.000036551 -0.001571419 0.000538754 11 1 0.000700945 -0.000373162 -0.000711229 12 6 0.005405225 -0.006578079 0.016669701 13 1 0.000348830 -0.000467605 0.000201496 14 1 -0.000640699 0.001699539 0.000609559 15 1 0.001669450 -0.001835698 0.005630089 16 1 0.006451869 0.004628195 0.018396986 17 6 -0.125025927 -0.097391989 -0.024702540 18 1 -0.014635012 0.001284700 -0.013764611 19 6 -0.126714542 -0.020019411 0.008843998 20 1 -0.010329624 -0.013143650 -0.013275238 21 6 0.090672971 0.005133201 -0.018854981 22 6 0.077622168 0.060068038 -0.023763240 23 8 0.027113421 0.015335094 -0.002901502 24 8 0.024981260 -0.007015156 0.002571382 25 8 0.011053437 0.022961575 -0.003212264 ------------------------------------------------------------------- Cartesian Forces: Max 0.126714542 RMS 0.030710295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133295670 RMS 0.016154471 Search for a saddle point. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01943 0.00055 0.00101 0.00299 0.00405 Eigenvalues --- 0.00923 0.01150 0.01241 0.01572 0.01928 Eigenvalues --- 0.02117 0.02527 0.02750 0.03029 0.03082 Eigenvalues --- 0.03366 0.03568 0.03655 0.03680 0.03737 Eigenvalues --- 0.03877 0.04018 0.04119 0.04196 0.04458 Eigenvalues --- 0.05032 0.05162 0.05790 0.06185 0.06449 Eigenvalues --- 0.06805 0.06855 0.07329 0.08162 0.08431 Eigenvalues --- 0.08727 0.09338 0.11057 0.11822 0.15515 Eigenvalues --- 0.17916 0.19163 0.19540 0.23495 0.27250 Eigenvalues --- 0.30169 0.31916 0.32202 0.32301 0.32391 Eigenvalues --- 0.32600 0.32748 0.33555 0.33711 0.34218 Eigenvalues --- 0.34473 0.34849 0.36533 0.39501 0.41135 Eigenvalues --- 0.42122 0.45885 0.55093 0.56128 0.62871 Eigenvalues --- 1.08015 1.19938 1.43452 1.50374 Eigenvectors required to have negative eigenvalues: R7 R11 A18 D75 D52 1 -0.74664 -0.57550 0.08477 0.06404 -0.06034 D80 D43 D78 D1 D84 1 -0.05960 0.05815 0.05770 -0.05619 -0.05493 RFO step: Lambda0=4.055549183D-02 Lambda=-7.98180471D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.02966452 RMS(Int)= 0.00394395 Iteration 2 RMS(Cart)= 0.00637604 RMS(Int)= 0.00032206 Iteration 3 RMS(Cart)= 0.00000870 RMS(Int)= 0.00032201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75043 0.01442 0.00000 -0.00076 -0.00079 2.74964 R2 2.82565 0.02646 0.00000 0.01703 0.01681 2.84246 R3 2.13317 0.00222 0.00000 0.00295 0.00295 2.13612 R4 2.12374 0.00198 0.00000 0.00077 0.00077 2.12451 R5 2.80645 -0.00757 0.00000 -0.01673 -0.01647 2.78998 R6 2.09560 -0.00287 0.00000 -0.00325 -0.00325 2.09236 R7 5.66516 -0.04002 0.00000 0.25591 0.25580 5.92097 R8 2.79394 0.01349 0.00000 0.00323 0.00310 2.79704 R9 2.85967 -0.00968 0.00000 -0.01703 -0.01708 2.84259 R10 2.11036 -0.00193 0.00000 -0.00329 -0.00329 2.10707 R11 3.94305 -0.06486 0.00000 0.03686 0.03696 3.98000 R12 2.12506 0.00207 0.00000 0.00196 0.00196 2.12702 R13 2.12014 0.00186 0.00000 0.00033 0.00033 2.12047 R14 2.12115 0.00016 0.00000 0.00180 0.00180 2.12295 R15 2.12981 0.00056 0.00000 0.00324 0.00324 2.13305 R16 2.88716 0.00393 0.00000 0.00017 0.00044 2.88760 R17 2.11794 0.00002 0.00000 0.00147 0.00147 2.11942 R18 2.12122 0.00035 0.00000 0.00225 0.00225 2.12346 R19 2.10024 -0.00005 0.00000 -0.00804 -0.00804 2.09219 R20 2.78951 0.00097 0.00000 -0.01904 -0.01862 2.77089 R21 2.60249 0.13330 0.00000 0.05385 0.05382 2.65631 R22 2.08241 -0.00015 0.00000 -0.00803 -0.00803 2.07438 R23 2.55783 0.12724 0.00000 0.04490 0.04519 2.60301 R24 2.69388 0.02170 0.00000 0.00688 0.00663 2.70051 R25 2.30602 0.02385 0.00000 0.00427 0.00427 2.31028 R26 2.64907 0.01675 0.00000 -0.00396 -0.00440 2.64467 R27 2.30345 0.02374 0.00000 0.00468 0.00468 2.30813 A1 1.96601 -0.00278 0.00000 0.00580 0.00567 1.97168 A2 1.86298 0.00048 0.00000 -0.00563 -0.00552 1.85746 A3 1.91766 0.00178 0.00000 0.00534 0.00530 1.92296 A4 1.92233 -0.00013 0.00000 -0.00321 -0.00313 1.91920 A5 1.92470 0.00192 0.00000 -0.00071 -0.00075 1.92395 A6 1.86663 -0.00126 0.00000 -0.00213 -0.00214 1.86449 A7 2.02905 0.00681 0.00000 0.02501 0.02359 2.05263 A8 2.03667 0.00111 0.00000 0.01382 0.01281 2.04948 A9 1.72462 -0.00642 0.00000 -0.03641 -0.03579 1.68883 A10 1.98031 0.00312 0.00000 0.01324 0.01246 1.99276 A11 1.71860 -0.00828 0.00000 -0.03678 -0.03640 1.68220 A12 1.92089 -0.00074 0.00000 -0.00048 -0.00034 1.92055 A13 1.94584 0.00894 0.00000 0.01887 0.01811 1.96395 A14 1.94945 0.00076 0.00000 0.01374 0.01309 1.96254 A15 2.03840 -0.00818 0.00000 -0.01436 -0.01399 2.02441 A16 1.89811 0.00220 0.00000 0.01578 0.01557 1.91368 A17 1.99821 -0.00591 0.00000 -0.00401 -0.00362 1.99458 A18 1.60262 0.00159 0.00000 -0.03535 -0.03543 1.56718 A19 1.97994 -0.00411 0.00000 0.00665 0.00642 1.98636 A20 1.89324 0.00067 0.00000 -0.00604 -0.00594 1.88730 A21 1.93353 0.00164 0.00000 -0.00074 -0.00075 1.93278 A22 1.88606 0.00012 0.00000 -0.00203 -0.00201 1.88404 A23 1.89474 0.00299 0.00000 0.00252 0.00264 1.89738 A24 1.87283 -0.00125 0.00000 -0.00079 -0.00083 1.87200 A25 1.94418 -0.00265 0.00000 -0.00197 -0.00205 1.94213 A26 1.86253 -0.00135 0.00000 -0.00573 -0.00566 1.85686 A27 1.94791 0.00513 0.00000 0.01228 0.01224 1.96014 A28 1.87246 0.00052 0.00000 -0.00192 -0.00194 1.87052 A29 1.91235 -0.00150 0.00000 -0.00055 -0.00042 1.91192 A30 1.92239 -0.00030 0.00000 -0.00284 -0.00295 1.91945 A31 1.95593 0.00339 0.00000 0.01140 0.01105 1.96698 A32 1.91655 -0.00107 0.00000 -0.00336 -0.00324 1.91332 A33 1.88950 -0.00175 0.00000 -0.00190 -0.00183 1.88767 A34 1.92472 -0.00149 0.00000 0.00021 0.00044 1.92516 A35 1.89550 0.00037 0.00000 -0.00603 -0.00606 1.88944 A36 1.87959 0.00046 0.00000 -0.00086 -0.00092 1.87867 A37 1.88843 -0.01077 0.00000 -0.02752 -0.02767 1.86076 A38 1.87010 0.01026 0.00000 0.02566 0.02562 1.89572 A39 1.94078 -0.00573 0.00000 -0.05202 -0.05209 1.88870 A40 1.94634 0.00488 0.00000 0.02351 0.02341 1.96975 A41 1.96995 0.01026 0.00000 0.03408 0.03286 2.00280 A42 1.84615 -0.00851 0.00000 -0.00331 -0.00303 1.84312 A43 1.69252 -0.00149 0.00000 -0.03065 -0.03097 1.66154 A44 1.88781 -0.00565 0.00000 -0.00789 -0.00710 1.88071 A45 1.93282 -0.00332 0.00000 -0.02986 -0.03033 1.90249 A46 2.03054 0.00558 0.00000 0.02466 0.02406 2.05460 A47 1.89225 -0.00695 0.00000 -0.00070 -0.00145 1.89080 A48 2.00284 0.00951 0.00000 0.03080 0.03011 2.03295 A49 1.89378 0.00531 0.00000 0.00228 0.00283 1.89662 A50 2.35878 0.00935 0.00000 0.00995 0.00965 2.36843 A51 2.02874 -0.01467 0.00000 -0.01291 -0.01322 2.01552 A52 1.91595 0.00474 0.00000 0.00285 0.00293 1.91888 A53 2.31496 0.00891 0.00000 0.00280 0.00274 2.31770 A54 2.05226 -0.01365 0.00000 -0.00560 -0.00565 2.04660 A55 1.87538 0.00539 0.00000 -0.00129 -0.00148 1.87390 D1 -0.84435 0.01118 0.00000 0.05200 0.05223 -0.79212 D2 3.02761 -0.00450 0.00000 -0.02131 -0.02154 3.00606 D3 0.97155 0.00007 0.00000 -0.00315 -0.00338 0.96817 D4 1.26756 0.00966 0.00000 0.04776 0.04806 1.31562 D5 -1.14367 -0.00602 0.00000 -0.02555 -0.02572 -1.16938 D6 3.08346 -0.00144 0.00000 -0.00739 -0.00756 3.07590 D7 -2.99762 0.00934 0.00000 0.04489 0.04519 -2.95243 D8 0.87434 -0.00633 0.00000 -0.02843 -0.02859 0.84575 D9 -1.18172 -0.00176 0.00000 -0.01026 -0.01042 -1.19214 D10 -0.05915 0.00009 0.00000 -0.00883 -0.00868 -0.06783 D11 2.03662 -0.00191 0.00000 -0.01135 -0.01128 2.02534 D12 -2.19523 -0.00208 0.00000 -0.01639 -0.01627 -2.21150 D13 -2.13682 0.00139 0.00000 -0.00330 -0.00324 -2.14006 D14 -0.04104 -0.00062 0.00000 -0.00583 -0.00585 -0.04689 D15 2.01029 -0.00079 0.00000 -0.01086 -0.01083 1.99946 D16 2.09019 0.00184 0.00000 0.00171 0.00174 2.09193 D17 -2.09722 -0.00017 0.00000 -0.00082 -0.00086 -2.09808 D18 -0.04589 -0.00034 0.00000 -0.00585 -0.00585 -0.05174 D19 2.97133 -0.00683 0.00000 -0.04017 -0.04047 2.93086 D20 -1.27338 -0.00842 0.00000 -0.04691 -0.04719 -1.32057 D21 0.82762 -0.00667 0.00000 -0.04689 -0.04732 0.78030 D22 -0.87754 0.00746 0.00000 0.03084 0.03091 -0.84663 D23 1.16093 0.00586 0.00000 0.02410 0.02419 1.18513 D24 -3.02125 0.00762 0.00000 0.02412 0.02406 -2.99719 D25 1.15181 0.00317 0.00000 0.01482 0.01483 1.16664 D26 -3.09290 0.00158 0.00000 0.00808 0.00811 -3.08479 D27 -0.99190 0.00334 0.00000 0.00810 0.00798 -0.98392 D28 -1.03844 -0.00567 0.00000 -0.00148 -0.00171 -1.04015 D29 1.06824 -0.00209 0.00000 0.00919 0.00876 1.07700 D30 -3.00628 0.00369 0.00000 0.02216 0.02125 -2.98503 D31 1.02809 -0.00232 0.00000 0.00595 0.00644 1.03453 D32 3.13478 0.00127 0.00000 0.01662 0.01691 -3.13150 D33 -0.93975 0.00704 0.00000 0.02959 0.02939 -0.91035 D34 3.10287 -0.00321 0.00000 0.00234 0.00251 3.10538 D35 -1.07363 0.00038 0.00000 0.01301 0.01298 -1.06065 D36 1.13503 0.00615 0.00000 0.02598 0.02547 1.16050 D37 0.92910 -0.00902 0.00000 -0.03426 -0.03428 0.89483 D38 -1.17074 -0.00735 0.00000 -0.02943 -0.02944 -1.20019 D39 3.08654 -0.00752 0.00000 -0.02874 -0.02877 3.05776 D40 3.05671 0.00074 0.00000 0.00934 0.00951 3.06622 D41 0.95686 0.00241 0.00000 0.01416 0.01434 0.97120 D42 -1.06904 0.00224 0.00000 0.01486 0.01501 -1.05403 D43 -1.41408 -0.00119 0.00000 -0.03371 -0.03375 -1.44783 D44 2.76926 0.00048 0.00000 -0.02888 -0.02892 2.74034 D45 0.74336 0.00031 0.00000 -0.02819 -0.02825 0.71510 D46 -0.92473 0.00550 0.00000 0.03263 0.03283 -0.89190 D47 -3.07016 0.00584 0.00000 0.02689 0.02692 -3.04324 D48 1.16534 0.00689 0.00000 0.03089 0.03087 1.19621 D49 -3.08176 -0.00298 0.00000 -0.00840 -0.00821 -3.08997 D50 1.05600 -0.00264 0.00000 -0.01414 -0.01412 1.04188 D51 -0.99169 -0.00159 0.00000 -0.01014 -0.01018 -1.00186 D52 1.43787 -0.00345 0.00000 0.02675 0.02707 1.46493 D53 -0.70756 -0.00312 0.00000 0.02100 0.02115 -0.68640 D54 -2.75524 -0.00207 0.00000 0.02500 0.02510 -2.73014 D55 -0.98158 -0.00197 0.00000 -0.01125 -0.01072 -0.99230 D56 1.11918 0.00366 0.00000 0.01595 0.01588 1.13506 D57 3.12879 -0.00361 0.00000 -0.00048 -0.00088 3.12792 D58 2.98177 -0.00045 0.00000 -0.02063 -0.01973 2.96204 D59 -1.20066 0.00519 0.00000 0.00657 0.00687 -1.19379 D60 0.80896 -0.00208 0.00000 -0.00986 -0.00988 0.79907 D61 1.03416 -0.00244 0.00000 -0.01967 -0.01892 1.01524 D62 3.13492 0.00320 0.00000 0.00753 0.00768 -3.14058 D63 -1.13865 -0.00407 0.00000 -0.00891 -0.00908 -1.14772 D64 0.06955 -0.00043 0.00000 0.00714 0.00701 0.07656 D65 2.21035 -0.00051 0.00000 0.01093 0.01094 2.22129 D66 -2.01701 -0.00059 0.00000 0.00642 0.00649 -2.01052 D67 -2.09223 0.00048 0.00000 0.00153 0.00137 -2.09086 D68 0.04857 0.00039 0.00000 0.00533 0.00530 0.05387 D69 2.10439 0.00032 0.00000 0.00082 0.00085 2.10524 D70 2.13508 0.00093 0.00000 0.00590 0.00573 2.14081 D71 -2.00730 0.00085 0.00000 0.00969 0.00967 -1.99764 D72 0.04852 0.00077 0.00000 0.00518 0.00521 0.05373 D73 0.02380 0.00007 0.00000 -0.00752 -0.00757 0.01623 D74 -1.97056 0.00559 0.00000 0.01125 0.01128 -1.95928 D75 2.02453 -0.00618 0.00000 -0.05329 -0.05350 1.97103 D76 2.08729 -0.00396 0.00000 -0.01196 -0.01162 2.07567 D77 0.09293 0.00156 0.00000 0.00681 0.00723 0.10015 D78 -2.19518 -0.01022 0.00000 -0.05773 -0.05755 -2.25272 D79 -2.04813 0.00596 0.00000 0.04169 0.04184 -2.00629 D80 2.24070 0.01148 0.00000 0.06046 0.06068 2.30138 D81 -0.04740 -0.00029 0.00000 -0.00408 -0.00409 -0.05150 D82 -1.98050 -0.00442 0.00000 -0.00156 -0.00213 -1.98262 D83 1.16816 -0.00460 0.00000 -0.00965 -0.01025 1.15790 D84 2.17663 0.00645 0.00000 0.04812 0.04887 2.22550 D85 -0.95790 0.00627 0.00000 0.04003 0.04074 -0.91716 D86 0.04391 0.00001 0.00000 0.00078 0.00078 0.04469 D87 -3.09062 -0.00017 0.00000 -0.00731 -0.00734 -3.09797 D88 1.86912 -0.00400 0.00000 -0.04256 -0.04247 1.82665 D89 -1.20133 -0.00304 0.00000 -0.02918 -0.02904 -1.23037 D90 0.03224 0.00258 0.00000 0.00671 0.00681 0.03905 D91 -3.03821 0.00354 0.00000 0.02009 0.02024 -3.01797 D92 -2.27082 -0.00704 0.00000 -0.05370 -0.05404 -2.32486 D93 0.94192 -0.00608 0.00000 -0.04032 -0.04061 0.90131 D94 -0.00546 -0.00199 0.00000 -0.00591 -0.00601 -0.01147 D95 3.08021 -0.00181 0.00000 -0.01550 -0.01548 3.06472 D96 -0.02569 0.00197 0.00000 0.00346 0.00355 -0.02214 D97 3.11004 0.00221 0.00000 0.01020 0.01029 3.12033 Item Value Threshold Converged? Maximum Force 0.133296 0.000450 NO RMS Force 0.016154 0.000300 NO Maximum Displacement 0.151003 0.001800 NO RMS Displacement 0.032580 0.001200 NO Predicted change in Energy=-1.219896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840318 -2.367719 -3.029136 2 6 0 3.261863 -2.562808 -3.270602 3 6 0 2.639247 -0.011444 -2.782986 4 6 0 1.475554 -0.925857 -2.804415 5 1 0 1.303774 -2.763789 -3.941835 6 1 0 1.505518 -2.993897 -2.157509 7 1 0 0.795396 -0.602106 -3.640761 8 1 0 0.905098 -0.805047 -1.845713 9 6 0 3.928112 -1.643167 -4.214060 10 1 0 5.045827 -1.741830 -4.158839 11 1 0 3.615661 -1.967347 -5.249139 12 6 0 3.531432 -0.185956 -3.981430 13 1 0 4.446129 0.452744 -3.866287 14 1 0 2.974986 0.176425 -4.887921 15 1 0 2.338402 1.058372 -2.692212 16 1 0 3.633432 -3.604908 -3.314376 17 6 0 3.668027 0.130327 -0.950696 18 1 0 2.923238 0.440939 -0.192693 19 6 0 4.275219 -1.170694 -0.652908 20 1 0 3.879530 -1.735323 0.201259 21 6 0 5.644416 -1.034986 -0.718222 22 6 0 4.743368 1.019950 -1.118270 23 8 0 5.955784 0.331129 -0.999225 24 8 0 6.602235 -1.793031 -0.667461 25 8 0 4.800964 2.220051 -1.338006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455045 0.000000 3 C 2.500182 2.671119 0.000000 4 C 1.504167 2.467355 1.480132 0.000000 5 H 1.130386 2.079678 3.271365 2.168232 0.000000 6 H 1.124243 2.123573 3.251398 2.167066 1.810379 7 H 2.140873 3.172512 2.117651 1.125568 2.240975 8 H 2.171881 3.267166 2.124984 1.122107 2.896436 9 C 2.507570 1.476395 2.524216 2.918335 2.866540 10 H 3.455902 2.155341 3.267848 3.904757 3.885158 11 H 2.870637 2.096272 3.295581 3.411955 2.772758 12 C 2.920073 2.495470 1.504233 2.481824 3.407236 13 H 3.930151 3.294067 2.157274 3.442735 4.497354 14 H 3.348914 3.193966 2.139805 2.793621 3.511822 15 H 3.478463 3.781569 1.115013 2.166624 4.152220 16 H 2.197102 1.107227 3.766134 3.477616 2.555091 17 C 3.728360 3.577696 2.106127 3.059205 4.786702 18 H 4.136023 4.314011 2.644791 3.284055 5.191245 19 C 3.606671 3.133240 2.925320 3.539358 4.710041 20 H 3.872178 3.622162 3.662755 3.932990 4.985729 21 C 4.646252 3.811225 3.787074 4.662995 5.676409 22 C 4.853392 4.434359 2.874435 4.160271 5.841234 23 O 5.323663 4.559741 3.781346 4.991111 6.314957 24 O 5.346366 4.304298 4.832678 5.621515 6.303776 25 O 5.716028 5.383260 3.426449 4.806812 6.621852 6 7 8 9 10 6 H 0.000000 7 H 2.902581 0.000000 8 H 2.291023 1.809811 0.000000 9 C 3.452946 3.350581 3.930665 0.000000 10 H 4.255206 4.430975 4.834640 1.123418 0.000000 11 H 3.881325 3.522025 4.503487 1.128763 1.812453 12 C 3.913509 2.788392 3.441248 1.528050 2.178442 13 H 4.842153 3.806760 4.266574 2.186808 2.293770 14 H 4.434572 2.629093 3.808248 2.161817 2.915415 15 H 4.171389 2.457193 2.498650 3.484468 4.162004 16 H 2.497937 4.144610 4.176122 2.178233 2.485767 17 C 3.986679 4.003113 3.051189 3.723234 3.961753 18 H 4.203395 4.183877 2.890994 4.639469 5.000019 19 C 3.641309 4.621659 3.593633 3.609089 3.634775 20 H 3.575433 5.055411 3.728640 4.416548 4.513397 21 C 4.799932 5.678170 4.877011 3.941633 3.563115 22 C 5.260671 4.957873 4.311856 4.164223 4.118734 23 O 5.674706 5.871818 5.245652 4.283044 3.886946 24 O 5.444157 6.631606 5.900997 4.444295 3.822925 25 O 6.222282 5.414039 4.958503 4.894692 4.869657 11 12 13 14 15 11 H 0.000000 12 C 2.188044 0.000000 13 H 2.908401 1.121546 0.000000 14 H 2.266430 1.123689 1.812277 0.000000 15 H 4.162240 2.152616 2.487519 2.450348 0.000000 16 H 2.534804 3.484911 4.174880 4.148262 4.879588 17 C 4.783261 3.050253 3.034809 3.998021 2.379506 18 H 5.643310 3.888114 3.976761 4.702958 2.640237 19 C 4.711159 3.549929 3.604243 4.630408 3.588699 20 H 5.461712 4.473992 4.653343 5.511146 4.307201 21 C 5.051173 3.979206 3.682328 5.097034 4.382752 22 C 5.221086 3.334769 2.821643 4.248408 2.874479 23 O 5.368514 3.877939 3.242514 4.902147 4.059624 24 O 5.471909 4.795302 4.463719 5.903218 5.514562 25 O 5.851171 3.793187 3.105074 4.484695 3.040984 16 17 18 19 20 16 H 0.000000 17 C 4.420425 0.000000 18 H 5.159279 1.107140 0.000000 19 C 3.663428 1.466293 2.153373 0.000000 20 H 3.989436 2.202812 2.409525 1.097714 0.000000 21 C 4.169961 2.306103 3.139960 1.377455 2.109677 22 C 5.238717 1.405656 2.122457 2.287936 3.174729 23 O 5.123049 2.297066 3.139887 2.280287 3.165788 24 O 4.370681 3.519816 4.330249 2.408842 2.858519 25 O 6.260936 2.408423 2.828928 3.498988 4.343197 21 22 23 24 25 21 C 0.000000 22 C 2.279186 0.000000 23 O 1.429049 1.399500 0.000000 24 O 1.222550 3.401688 2.244999 0.000000 25 O 3.419182 1.221410 2.239734 4.449611 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.746083 0.576735 -0.779711 2 6 0 -1.961178 1.325493 0.190053 3 6 0 -1.111822 -1.190037 -0.102496 4 6 0 -2.305157 -0.855293 -0.911625 5 1 0 -3.818285 0.619205 -0.424254 6 1 0 -2.714691 1.087051 -1.780968 7 1 0 -3.151175 -1.515110 -0.571335 8 1 0 -2.095593 -1.109344 -1.984315 9 6 0 -1.685640 0.682373 1.490137 10 1 0 -0.902589 1.245824 2.065830 11 1 0 -2.643498 0.741960 2.084330 12 6 0 -1.256565 -0.776118 1.336405 13 1 0 -0.292072 -0.957326 1.879343 14 1 0 -2.041396 -1.425787 1.810376 15 1 0 -0.850758 -2.272702 -0.156684 16 1 0 -2.133724 2.417447 0.251817 17 6 0 0.750024 -0.706021 -0.959837 18 1 0 0.792735 -1.224239 -1.937276 19 6 0 0.843483 0.752047 -1.083616 20 1 0 0.845753 1.179556 -2.094658 21 6 0 1.825096 1.197671 -0.226156 22 6 0 1.759862 -1.074063 -0.053946 23 8 0 2.415702 0.067941 0.419658 24 8 0 2.233743 2.288594 0.144683 25 8 0 2.142201 -2.154442 0.368477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081313 0.6403745 0.5316963 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 473.1429703497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000311 -0.000931 0.001324 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.515862340086E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0011 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 0.001608023 -0.007671582 0.016249862 2 6 0.008852704 -0.004912071 -0.029397789 3 6 0.024920676 0.034056877 0.022779647 4 6 -0.005765731 0.006586756 0.014606742 5 1 -0.001509193 -0.001468097 -0.000300597 6 1 -0.001199820 -0.001095325 0.000485952 7 1 -0.001372301 0.002146073 0.000097464 8 1 -0.001666057 -0.001990028 0.000646333 9 6 0.002458735 0.007103799 0.018772109 10 1 0.000002196 -0.001472376 0.000301705 11 1 0.001010329 -0.000019433 -0.000766019 12 6 0.004735157 -0.006214298 0.012721887 13 1 0.000522257 -0.000653703 0.000014896 14 1 -0.000253476 0.001675649 0.000470109 15 1 0.000666661 -0.001859719 0.004161654 16 1 0.005684544 0.003413157 0.017250914 17 6 -0.089385355 -0.075969268 -0.020575820 18 1 -0.012629799 0.001874141 -0.013223167 19 6 -0.088769846 -0.008471092 0.012672002 20 1 -0.008272400 -0.012615981 -0.012337924 21 6 0.063911624 0.002310647 -0.019013552 22 6 0.053952711 0.044026629 -0.021798942 23 8 0.018160384 0.009887710 -0.003183554 24 8 0.016773982 -0.003649661 0.002343505 25 8 0.007563995 0.014981196 -0.002977416 ------------------------------------------------------------------- Cartesian Forces: Max 0.089385355 RMS 0.022722749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094254030 RMS 0.011898146 Search for a saddle point. Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01987 0.00101 0.00207 0.00300 0.00421 Eigenvalues --- 0.01097 0.01202 0.01245 0.01586 0.01934 Eigenvalues --- 0.02112 0.02512 0.02739 0.03007 0.03027 Eigenvalues --- 0.03373 0.03565 0.03647 0.03675 0.03725 Eigenvalues --- 0.03875 0.04013 0.04135 0.04171 0.04449 Eigenvalues --- 0.05027 0.05118 0.05733 0.06161 0.06442 Eigenvalues --- 0.06799 0.06849 0.07321 0.08160 0.08431 Eigenvalues --- 0.08698 0.09316 0.10997 0.11782 0.15436 Eigenvalues --- 0.17885 0.19109 0.19449 0.23488 0.27229 Eigenvalues --- 0.30148 0.31910 0.32201 0.32301 0.32385 Eigenvalues --- 0.32600 0.32747 0.33554 0.33707 0.34216 Eigenvalues --- 0.34467 0.34847 0.36529 0.39473 0.41108 Eigenvalues --- 0.42080 0.45842 0.55080 0.56062 0.62750 Eigenvalues --- 1.08000 1.19702 1.43442 1.50083 Eigenvectors required to have negative eigenvalues: R7 R11 A18 D84 D78 1 0.66120 0.65782 -0.09104 0.07385 -0.07197 R20 D80 D92 D42 D50 1 -0.06901 0.06634 -0.05936 0.05929 -0.05919 RFO step: Lambda0=3.572964136D-02 Lambda=-5.98055138D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.02734165 RMS(Int)= 0.00279662 Iteration 2 RMS(Cart)= 0.00441109 RMS(Int)= 0.00041020 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00041019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74964 0.01061 0.00000 -0.00114 -0.00121 2.74843 R2 2.84246 0.01885 0.00000 0.01563 0.01545 2.85792 R3 2.13612 0.00147 0.00000 0.00235 0.00235 2.13847 R4 2.12451 0.00134 0.00000 0.00074 0.00074 2.12525 R5 2.78998 -0.00510 0.00000 -0.01386 -0.01360 2.77639 R6 2.09236 -0.00199 0.00000 -0.00317 -0.00317 2.08918 R7 5.92097 -0.03319 0.00000 0.23811 0.23797 6.15893 R8 2.79704 0.00939 0.00000 -0.00117 -0.00124 2.79580 R9 2.84259 -0.00647 0.00000 -0.01727 -0.01726 2.82533 R10 2.10707 -0.00163 0.00000 -0.00591 -0.00591 2.10116 R11 3.98000 -0.05791 0.00000 0.08070 0.08079 4.06080 R12 2.12702 0.00137 0.00000 0.00181 0.00181 2.12883 R13 2.12047 0.00118 0.00000 0.00029 0.00029 2.12077 R14 2.12295 0.00015 0.00000 0.00181 0.00181 2.12476 R15 2.13305 0.00043 0.00000 0.00299 0.00299 2.13604 R16 2.88760 0.00250 0.00000 -0.00008 0.00026 2.88785 R17 2.11942 0.00006 0.00000 0.00177 0.00177 2.12119 R18 2.12346 0.00029 0.00000 0.00231 0.00231 2.12578 R19 2.09219 -0.00003 0.00000 -0.00811 -0.00811 2.08408 R20 2.77089 -0.00142 0.00000 -0.03501 -0.03465 2.73624 R21 2.65631 0.09425 0.00000 0.04883 0.04887 2.70517 R22 2.07438 -0.00013 0.00000 -0.00621 -0.00621 2.06817 R23 2.60301 0.08903 0.00000 0.04140 0.04164 2.64465 R24 2.70051 0.01433 0.00000 0.00487 0.00455 2.70506 R25 2.31028 0.01550 0.00000 0.00266 0.00266 2.31294 R26 2.64467 0.01128 0.00000 -0.00029 -0.00073 2.64394 R27 2.30813 0.01561 0.00000 0.00289 0.00289 2.31102 A1 1.97168 -0.00170 0.00000 0.00788 0.00772 1.97940 A2 1.85746 0.00038 0.00000 -0.00343 -0.00331 1.85415 A3 1.92296 0.00122 0.00000 0.00279 0.00277 1.92572 A4 1.91920 -0.00019 0.00000 -0.00463 -0.00457 1.91463 A5 1.92395 0.00122 0.00000 -0.00079 -0.00080 1.92315 A6 1.86449 -0.00095 0.00000 -0.00252 -0.00255 1.86194 A7 2.05263 0.00520 0.00000 0.02296 0.02135 2.07398 A8 2.04948 0.00077 0.00000 0.01248 0.01124 2.06071 A9 1.68883 -0.00574 0.00000 -0.03535 -0.03476 1.65407 A10 1.99276 0.00262 0.00000 0.01551 0.01458 2.00734 A11 1.68220 -0.00686 0.00000 -0.03575 -0.03532 1.64689 A12 1.92055 -0.00067 0.00000 -0.00858 -0.00845 1.91210 A13 1.96395 0.00704 0.00000 0.02346 0.02244 1.98640 A14 1.96254 0.00026 0.00000 0.01995 0.01873 1.98127 A15 2.02441 -0.00655 0.00000 -0.02055 -0.02003 2.00439 A16 1.91368 0.00168 0.00000 0.02215 0.02146 1.93514 A17 1.99458 -0.00459 0.00000 -0.01076 -0.01034 1.98424 A18 1.56718 0.00128 0.00000 -0.04229 -0.04216 1.52502 A19 1.98636 -0.00315 0.00000 0.00553 0.00536 1.99172 A20 1.88730 0.00048 0.00000 -0.00488 -0.00479 1.88251 A21 1.93278 0.00104 0.00000 -0.00251 -0.00252 1.93026 A22 1.88404 0.00029 0.00000 -0.00074 -0.00074 1.88331 A23 1.89738 0.00235 0.00000 0.00344 0.00354 1.90092 A24 1.87200 -0.00095 0.00000 -0.00125 -0.00128 1.87071 A25 1.94213 -0.00210 0.00000 -0.00338 -0.00340 1.93873 A26 1.85686 -0.00076 0.00000 -0.00337 -0.00332 1.85354 A27 1.96014 0.00384 0.00000 0.01304 0.01293 1.97308 A28 1.87052 0.00020 0.00000 -0.00318 -0.00321 1.86731 A29 1.91192 -0.00088 0.00000 0.00011 0.00024 1.91216 A30 1.91945 -0.00044 0.00000 -0.00414 -0.00422 1.91522 A31 1.96698 0.00249 0.00000 0.01041 0.01009 1.97707 A32 1.91332 -0.00075 0.00000 -0.00263 -0.00253 1.91079 A33 1.88767 -0.00113 0.00000 -0.00084 -0.00075 1.88691 A34 1.92516 -0.00109 0.00000 -0.00110 -0.00088 1.92427 A35 1.88944 0.00017 0.00000 -0.00466 -0.00471 1.88473 A36 1.87867 0.00025 0.00000 -0.00172 -0.00177 1.87690 A37 1.86076 -0.00967 0.00000 -0.04439 -0.04423 1.81653 A38 1.89572 0.00936 0.00000 0.01932 0.01923 1.91494 A39 1.88870 -0.00584 0.00000 -0.05283 -0.05287 1.83583 A40 1.96975 0.00424 0.00000 0.03696 0.03659 2.00634 A41 2.00280 0.00791 0.00000 0.03663 0.03428 2.03708 A42 1.84312 -0.00579 0.00000 0.00121 0.00126 1.84438 A43 1.66154 -0.00214 0.00000 -0.02059 -0.02090 1.64065 A44 1.88071 -0.00437 0.00000 -0.02066 -0.01979 1.86092 A45 1.90249 -0.00379 0.00000 -0.03685 -0.03707 1.86541 A46 2.05460 0.00454 0.00000 0.02802 0.02716 2.08176 A47 1.89080 -0.00444 0.00000 0.00293 0.00228 1.89308 A48 2.03295 0.00745 0.00000 0.02939 0.02794 2.06089 A49 1.89662 0.00364 0.00000 -0.00108 -0.00055 1.89607 A50 2.36843 0.00672 0.00000 0.00908 0.00881 2.37725 A51 2.01552 -0.01037 0.00000 -0.00856 -0.00885 2.00667 A52 1.91888 0.00284 0.00000 -0.00207 -0.00186 1.91703 A53 2.31770 0.00647 0.00000 0.00506 0.00493 2.32263 A54 2.04660 -0.00931 0.00000 -0.00300 -0.00313 2.04347 A55 1.87390 0.00368 0.00000 -0.00111 -0.00129 1.87261 D1 -0.79212 0.00948 0.00000 0.05571 0.05592 -0.73620 D2 3.00606 -0.00462 0.00000 -0.02794 -0.02810 2.97796 D3 0.96817 -0.00044 0.00000 0.00005 -0.00015 0.96802 D4 1.31562 0.00849 0.00000 0.05237 0.05262 1.36824 D5 -1.16938 -0.00562 0.00000 -0.03128 -0.03140 -1.20078 D6 3.07590 -0.00144 0.00000 -0.00329 -0.00345 3.07246 D7 -2.95243 0.00819 0.00000 0.04893 0.04919 -2.90323 D8 0.84575 -0.00591 0.00000 -0.03472 -0.03483 0.81092 D9 -1.19214 -0.00173 0.00000 -0.00674 -0.00688 -1.19902 D10 -0.06783 -0.00013 0.00000 -0.00570 -0.00558 -0.07341 D11 2.02534 -0.00142 0.00000 -0.00654 -0.00648 2.01886 D12 -2.21150 -0.00170 0.00000 -0.01236 -0.01226 -2.22376 D13 -2.14006 0.00063 0.00000 -0.00330 -0.00324 -2.14330 D14 -0.04689 -0.00067 0.00000 -0.00414 -0.00414 -0.05103 D15 1.99946 -0.00095 0.00000 -0.00996 -0.00992 1.98954 D16 2.09193 0.00116 0.00000 0.00307 0.00310 2.09502 D17 -2.09808 -0.00013 0.00000 0.00222 0.00219 -2.09589 D18 -0.05174 -0.00041 0.00000 -0.00360 -0.00359 -0.05532 D19 2.93086 -0.00637 0.00000 -0.04451 -0.04482 2.88605 D20 -1.32057 -0.00767 0.00000 -0.05202 -0.05230 -1.37287 D21 0.78030 -0.00647 0.00000 -0.05170 -0.05213 0.72817 D22 -0.84663 0.00657 0.00000 0.03526 0.03539 -0.81124 D23 1.18513 0.00527 0.00000 0.02775 0.02790 1.21303 D24 -2.99719 0.00647 0.00000 0.02807 0.02808 -2.96912 D25 1.16664 0.00290 0.00000 0.01098 0.01098 1.17763 D26 -3.08479 0.00161 0.00000 0.00347 0.00350 -3.08129 D27 -0.98392 0.00280 0.00000 0.00379 0.00367 -0.98025 D28 -1.04015 -0.00428 0.00000 -0.00244 -0.00256 -1.04271 D29 1.07700 -0.00155 0.00000 0.01308 0.01261 1.08962 D30 -2.98503 0.00228 0.00000 0.01133 0.01071 -2.97432 D31 1.03453 -0.00140 0.00000 0.00723 0.00755 1.04208 D32 -3.13150 0.00132 0.00000 0.02275 0.02273 -3.10877 D33 -0.91035 0.00515 0.00000 0.02099 0.02083 -0.88952 D34 3.10538 -0.00198 0.00000 0.00464 0.00482 3.11020 D35 -1.06065 0.00075 0.00000 0.02017 0.01999 -1.04066 D36 1.16050 0.00458 0.00000 0.01841 0.01809 1.17859 D37 0.89483 -0.00732 0.00000 -0.04013 -0.04027 0.85456 D38 -1.20019 -0.00614 0.00000 -0.03695 -0.03708 -1.23727 D39 3.05776 -0.00641 0.00000 -0.03689 -0.03704 3.02073 D40 3.06622 0.00066 0.00000 0.02357 0.02385 3.09007 D41 0.97120 0.00184 0.00000 0.02676 0.02704 0.99824 D42 -1.05403 0.00157 0.00000 0.02682 0.02708 -1.02695 D43 -1.44783 -0.00103 0.00000 -0.02744 -0.02747 -1.47530 D44 2.74034 0.00015 0.00000 -0.02426 -0.02428 2.71606 D45 0.71510 -0.00012 0.00000 -0.02420 -0.02424 0.69087 D46 -0.89190 0.00486 0.00000 0.03849 0.03879 -0.85312 D47 -3.04324 0.00508 0.00000 0.03454 0.03469 -3.00855 D48 1.19621 0.00584 0.00000 0.03852 0.03862 1.23483 D49 -3.08997 -0.00201 0.00000 -0.02217 -0.02211 -3.11208 D50 1.04188 -0.00179 0.00000 -0.02612 -0.02620 1.01568 D51 -1.00186 -0.00102 0.00000 -0.02214 -0.02227 -1.02413 D52 1.46493 -0.00239 0.00000 0.02099 0.02129 1.48623 D53 -0.68640 -0.00217 0.00000 0.01704 0.01720 -0.66921 D54 -2.73014 -0.00141 0.00000 0.02102 0.02113 -2.70901 D55 -0.99230 -0.00198 0.00000 -0.01715 -0.01632 -1.00862 D56 1.13506 0.00271 0.00000 0.01201 0.01183 1.14688 D57 3.12792 -0.00232 0.00000 -0.00399 -0.00452 3.12340 D58 2.96204 -0.00078 0.00000 -0.01951 -0.01833 2.94371 D59 -1.19379 0.00391 0.00000 0.00965 0.00981 -1.18398 D60 0.79907 -0.00111 0.00000 -0.00635 -0.00653 0.79254 D61 1.01524 -0.00247 0.00000 -0.02179 -0.02073 0.99451 D62 -3.14058 0.00222 0.00000 0.00737 0.00741 -3.13317 D63 -1.14772 -0.00280 0.00000 -0.00863 -0.00893 -1.15666 D64 0.07656 -0.00020 0.00000 0.00431 0.00427 0.08083 D65 2.22129 -0.00021 0.00000 0.00749 0.00754 2.22884 D66 -2.01052 -0.00044 0.00000 0.00205 0.00215 -2.00837 D67 -2.09086 0.00045 0.00000 -0.00064 -0.00075 -2.09161 D68 0.05387 0.00044 0.00000 0.00255 0.00253 0.05640 D69 2.10524 0.00021 0.00000 -0.00289 -0.00286 2.10238 D70 2.14081 0.00098 0.00000 0.00561 0.00549 2.14630 D71 -1.99764 0.00097 0.00000 0.00879 0.00876 -1.98887 D72 0.05373 0.00075 0.00000 0.00335 0.00337 0.05710 D73 0.01623 0.00000 0.00000 -0.00698 -0.00695 0.00929 D74 -1.95928 0.00497 0.00000 0.02080 0.02092 -1.93836 D75 1.97103 -0.00596 0.00000 -0.05417 -0.05438 1.91665 D76 2.07567 -0.00330 0.00000 -0.02708 -0.02679 2.04888 D77 0.10015 0.00167 0.00000 0.00070 0.00108 0.10124 D78 -2.25272 -0.00926 0.00000 -0.07427 -0.07422 -2.32694 D79 -2.00629 0.00528 0.00000 0.04436 0.04460 -1.96169 D80 2.30138 0.01025 0.00000 0.07214 0.07247 2.37385 D81 -0.05150 -0.00068 0.00000 -0.00283 -0.00283 -0.05433 D82 -1.98262 -0.00485 0.00000 -0.00022 -0.00065 -1.98328 D83 1.15790 -0.00514 0.00000 -0.01073 -0.01128 1.14662 D84 2.22550 0.00657 0.00000 0.07042 0.07149 2.29699 D85 -0.91716 0.00629 0.00000 0.05992 0.06087 -0.85629 D86 0.04469 0.00027 0.00000 -0.00229 -0.00238 0.04231 D87 -3.09797 -0.00002 0.00000 -0.01280 -0.01301 -3.11097 D88 1.82665 -0.00345 0.00000 -0.02991 -0.02994 1.79672 D89 -1.23037 -0.00278 0.00000 -0.02042 -0.02037 -1.25074 D90 0.03905 0.00245 0.00000 0.00754 0.00769 0.04674 D91 -3.01797 0.00312 0.00000 0.01703 0.01725 -3.00072 D92 -2.32486 -0.00694 0.00000 -0.06588 -0.06637 -2.39122 D93 0.90131 -0.00627 0.00000 -0.05639 -0.05680 0.84450 D94 -0.01147 -0.00183 0.00000 -0.00849 -0.00868 -0.02015 D95 3.06472 -0.00158 0.00000 -0.01494 -0.01510 3.04962 D96 -0.02214 0.00155 0.00000 0.00721 0.00740 -0.01474 D97 3.12033 0.00177 0.00000 0.01587 0.01611 3.13644 Item Value Threshold Converged? Maximum Force 0.094254 0.000450 NO RMS Force 0.011898 0.000300 NO Maximum Displacement 0.137978 0.001800 NO RMS Displacement 0.028899 0.001200 NO Predicted change in Energy=-7.880910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825204 -2.378486 -3.045857 2 6 0 3.236729 -2.588229 -3.326746 3 6 0 2.633764 -0.015011 -2.791444 4 6 0 1.470573 -0.929220 -2.798776 5 1 0 1.262497 -2.760024 -3.950501 6 1 0 1.501951 -3.011223 -2.174102 7 1 0 0.775365 -0.598581 -3.621229 8 1 0 0.914668 -0.818419 -1.830187 9 6 0 3.929275 -1.647291 -4.217569 10 1 0 5.044959 -1.762634 -4.139050 11 1 0 3.640360 -1.939229 -5.270650 12 6 0 3.546414 -0.189964 -3.962674 13 1 0 4.467927 0.433867 -3.815633 14 1 0 3.018479 0.195715 -4.878077 15 1 0 2.357115 1.053968 -2.660928 16 1 0 3.611081 -3.627840 -3.362890 17 6 0 3.661393 0.123423 -0.909289 18 1 0 2.882430 0.453908 -0.201991 19 6 0 4.273951 -1.149717 -0.592331 20 1 0 3.880445 -1.740317 0.240808 21 6 0 5.662224 -1.014162 -0.705885 22 6 0 4.746619 1.027960 -1.140225 23 8 0 5.963853 0.346770 -1.031388 24 8 0 6.628599 -1.764683 -0.675804 25 8 0 4.797651 2.219448 -1.411021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454405 0.000000 3 C 2.510878 2.696584 0.000000 4 C 1.512344 2.479994 1.479474 0.000000 5 H 1.131632 2.077541 3.280073 2.172926 0.000000 6 H 1.124635 2.125316 3.261809 2.173923 1.809981 7 H 2.145059 3.178637 2.117249 1.126528 2.239989 8 H 2.177324 3.280836 2.127151 1.122262 2.895953 9 C 2.516877 1.469201 2.525177 2.928107 2.901931 10 H 3.455600 2.147357 3.268653 3.907320 3.916294 11 H 2.904727 2.088751 3.295802 3.440677 2.840904 12 C 2.931339 2.500397 1.495099 2.492042 3.438261 13 H 3.935209 3.299686 2.148164 3.446177 4.527021 14 H 3.377491 3.194465 2.132241 2.825771 3.560936 15 H 3.494688 3.805606 1.111884 2.176693 4.172256 16 H 2.202442 1.105548 3.786058 3.490351 2.571816 17 C 3.767766 3.657525 2.148881 3.078621 4.828865 18 H 4.150634 4.375412 2.643291 3.263384 5.196621 19 C 3.677774 3.259167 2.968816 3.574345 4.789493 20 H 3.928542 3.723005 3.704787 3.962881 5.045842 21 C 4.696762 3.902515 3.810437 4.685866 5.738742 22 C 4.875446 4.487479 2.877233 4.160988 5.863922 23 O 5.349161 4.617368 3.783936 4.994133 6.346348 24 O 5.391337 4.382979 4.847266 5.640057 6.364699 25 O 5.713941 5.405574 3.403055 4.786378 6.613729 6 7 8 9 10 6 H 0.000000 7 H 2.905675 0.000000 8 H 2.295990 1.809853 0.000000 9 C 3.453689 3.376767 3.933761 0.000000 10 H 4.239446 4.455625 4.825111 1.124376 0.000000 11 H 3.912873 3.567369 4.530165 1.130344 1.812347 12 C 3.916417 2.821749 3.445076 1.528187 2.179458 13 H 4.833248 3.839108 4.258622 2.186988 2.293945 14 H 4.460470 2.691121 3.839808 2.159280 2.913403 15 H 4.182593 2.480933 2.505318 3.491650 4.164445 16 H 2.498372 4.157455 4.184814 2.180436 2.477383 17 C 4.011103 4.025551 3.046246 3.761901 3.987834 18 H 4.219252 4.151945 2.853406 4.651429 5.008995 19 C 3.694751 4.660265 3.595389 3.675422 3.680942 20 H 3.619976 5.085313 3.732927 4.459615 4.532080 21 C 4.842705 5.705552 4.882792 3.966849 3.567611 22 C 5.283160 4.957003 4.309178 4.158734 4.107234 23 O 5.700043 5.875488 5.243091 4.274054 3.866719 24 O 5.484641 6.655499 5.905677 4.454687 3.808149 25 O 6.229274 5.385637 4.947918 4.856177 4.833247 11 12 13 14 15 11 H 0.000000 12 C 2.186219 0.000000 13 H 2.904054 1.122485 0.000000 14 H 2.258060 1.124912 1.812845 0.000000 15 H 4.173320 2.157856 2.484632 2.467742 0.000000 16 H 2.547904 3.490404 4.175719 4.155303 4.897399 17 C 4.824566 3.071578 3.032112 4.021174 2.373878 18 H 5.656224 3.872750 3.946215 4.685185 2.585034 19 C 4.786589 3.579057 3.596532 4.664120 3.579048 20 H 5.520269 4.492709 4.639712 5.540234 4.306813 21 C 5.077476 3.970218 3.632309 5.085310 4.361549 22 C 5.204655 3.300008 2.754709 4.201266 2.832480 23 O 5.347500 3.837256 3.161866 4.847171 4.020458 24 O 5.483853 4.773167 4.400074 5.876668 5.489180 25 O 5.790566 3.725828 3.013167 4.391062 2.979401 16 17 18 19 20 16 H 0.000000 17 C 4.482707 0.000000 18 H 5.213721 1.102849 0.000000 19 C 3.775776 1.447956 2.158776 0.000000 20 H 4.077001 2.200962 2.450863 1.094429 0.000000 21 C 4.254195 2.310584 3.183771 1.399490 2.144356 22 C 5.282629 1.431515 2.164491 2.294751 3.212611 23 O 5.173873 2.316487 3.192890 2.299568 3.211698 24 O 4.449405 3.524737 4.379547 2.435061 2.897089 25 O 6.277620 2.436419 2.871752 3.506535 4.387430 21 22 23 24 25 21 C 0.000000 22 C 2.279748 0.000000 23 O 1.431457 1.399115 0.000000 24 O 1.223955 3.399469 2.242000 0.000000 25 O 3.420663 1.222938 2.238541 4.445921 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.774126 0.576168 -0.768012 2 6 0 -2.021519 1.330726 0.221694 3 6 0 -1.118219 -1.189491 -0.100983 4 6 0 -2.307843 -0.855025 -0.914476 5 1 0 -3.852577 0.592868 -0.425585 6 1 0 -2.743443 1.098188 -1.763682 7 1 0 -3.150516 -1.527989 -0.588766 8 1 0 -2.091357 -1.091596 -1.989948 9 6 0 -1.679931 0.684182 1.495997 10 1 0 -0.889367 1.265244 2.045175 11 1 0 -2.615835 0.720344 2.128813 12 6 0 -1.225888 -0.765367 1.328649 13 1 0 -0.240546 -0.925620 1.841868 14 1 0 -1.982676 -1.426939 1.833644 15 1 0 -0.815218 -2.256665 -0.175919 16 1 0 -2.188517 2.421968 0.281196 17 6 0 0.765076 -0.693454 -1.009189 18 1 0 0.757619 -1.248122 -1.962376 19 6 0 0.880968 0.743942 -1.139710 20 1 0 0.855968 1.194551 -2.136757 21 6 0 1.851480 1.194138 -0.237488 22 6 0 1.756314 -1.075876 -0.049796 23 8 0 2.412825 0.061165 0.433581 24 8 0 2.256839 2.280305 0.154928 25 8 0 2.105162 -2.155956 0.405519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2002458 0.6333734 0.5294350 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.1073021292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000360 -0.000614 0.000830 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.434863888783E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0009 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 0.002424181 -0.003596583 0.014106545 2 6 0.003890380 -0.003937016 -0.027253463 3 6 0.019015793 0.026279418 0.021163184 4 6 -0.002625529 0.004108830 0.011209228 5 1 -0.001426680 -0.000910719 0.000185557 6 1 -0.000697711 -0.000771208 0.000247713 7 1 -0.001094828 0.001570863 0.000366344 8 1 -0.001073027 -0.001908089 0.000408728 9 6 0.002453650 0.006122716 0.015915883 10 1 -0.000066014 -0.001345947 0.000106448 11 1 0.001194120 0.000302450 -0.000676201 12 6 0.003731955 -0.005465445 0.009546739 13 1 0.000536031 -0.000694477 -0.000140565 14 1 0.000063434 0.001502298 0.000307173 15 1 0.000128380 -0.001631072 0.003339025 16 1 0.004888491 0.002647193 0.015670663 17 6 -0.059777346 -0.054894008 -0.015066495 18 1 -0.010800753 0.002083424 -0.012729665 19 6 -0.059051002 -0.001055843 0.015690208 20 1 -0.006448116 -0.012045389 -0.011674642 21 6 0.043632209 0.000252584 -0.018974672 22 6 0.035108605 0.030183516 -0.019388066 23 8 0.011020974 0.005600196 -0.002779428 24 8 0.010006817 -0.001166126 0.002513458 25 8 0.004965985 0.008768433 -0.002093700 ------------------------------------------------------------------- Cartesian Forces: Max 0.059777346 RMS 0.016204627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062632637 RMS 0.008467515 Search for a saddle point. Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02394 0.00101 0.00255 0.00302 0.00435 Eigenvalues --- 0.01124 0.01235 0.01306 0.01602 0.01933 Eigenvalues --- 0.02125 0.02488 0.02721 0.02977 0.02993 Eigenvalues --- 0.03366 0.03546 0.03637 0.03671 0.03719 Eigenvalues --- 0.03875 0.03997 0.04124 0.04161 0.04437 Eigenvalues --- 0.05019 0.05100 0.05715 0.06134 0.06434 Eigenvalues --- 0.06791 0.06844 0.07311 0.08157 0.08428 Eigenvalues --- 0.08654 0.09281 0.10928 0.11727 0.15333 Eigenvalues --- 0.17846 0.19046 0.19349 0.23462 0.27203 Eigenvalues --- 0.30113 0.31902 0.32200 0.32301 0.32376 Eigenvalues --- 0.32599 0.32747 0.33552 0.33702 0.34210 Eigenvalues --- 0.34458 0.34840 0.36525 0.39436 0.41076 Eigenvalues --- 0.42047 0.45787 0.55066 0.55995 0.62652 Eigenvalues --- 1.07980 1.19480 1.43431 1.49964 Eigenvectors required to have negative eigenvalues: R11 R7 A18 D78 D84 1 0.70354 0.57333 -0.09419 -0.09214 0.09126 D80 D50 D42 D85 D41 1 0.08525 -0.07618 0.07609 0.07546 0.07477 RFO step: Lambda0=2.575796216D-02 Lambda=-4.48533695D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.03007506 RMS(Int)= 0.00118681 Iteration 2 RMS(Cart)= 0.00129599 RMS(Int)= 0.00068694 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00068694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74843 0.00738 0.00000 -0.00141 -0.00162 2.74680 R2 2.85792 0.01243 0.00000 0.01370 0.01336 2.87128 R3 2.13847 0.00087 0.00000 0.00154 0.00154 2.14001 R4 2.12525 0.00083 0.00000 0.00054 0.00054 2.12579 R5 2.77639 -0.00344 0.00000 -0.01338 -0.01315 2.76323 R6 2.08918 -0.00135 0.00000 -0.00348 -0.00348 2.08570 R7 6.15893 -0.02664 0.00000 0.19608 0.19597 6.35490 R8 2.79580 0.00585 0.00000 -0.00642 -0.00647 2.78933 R9 2.82533 -0.00427 0.00000 -0.01993 -0.01977 2.80556 R10 2.10116 -0.00121 0.00000 -0.00789 -0.00789 2.09327 R11 4.06080 -0.04824 0.00000 0.11333 0.11340 4.17420 R12 2.12883 0.00087 0.00000 0.00182 0.00182 2.13065 R13 2.12077 0.00070 0.00000 0.00040 0.00040 2.12117 R14 2.12476 0.00008 0.00000 0.00184 0.00184 2.12660 R15 2.13604 0.00025 0.00000 0.00242 0.00242 2.13846 R16 2.88785 0.00128 0.00000 -0.00064 -0.00016 2.88769 R17 2.12119 0.00004 0.00000 0.00211 0.00211 2.12330 R18 2.12578 0.00024 0.00000 0.00255 0.00255 2.12832 R19 2.08408 0.00009 0.00000 -0.00981 -0.00981 2.07427 R20 2.73624 -0.00201 0.00000 -0.04231 -0.04149 2.69475 R21 2.70517 0.06263 0.00000 0.04456 0.04477 2.74994 R22 2.06817 -0.00007 0.00000 -0.00726 -0.00726 2.06091 R23 2.64465 0.05941 0.00000 0.04138 0.04172 2.68637 R24 2.70506 0.00852 0.00000 0.00000 -0.00070 2.70436 R25 2.31294 0.00868 0.00000 0.00081 0.00081 2.31375 R26 2.64394 0.00696 0.00000 0.00051 -0.00027 2.64368 R27 2.31102 0.00921 0.00000 0.00122 0.00122 2.31223 A1 1.97940 -0.00097 0.00000 0.00786 0.00766 1.98706 A2 1.85415 0.00043 0.00000 0.00080 0.00090 1.85506 A3 1.92572 0.00075 0.00000 0.00056 0.00058 1.92630 A4 1.91463 -0.00033 0.00000 -0.00653 -0.00642 1.90821 A5 1.92315 0.00080 0.00000 -0.00028 -0.00030 1.92285 A6 1.86194 -0.00070 0.00000 -0.00316 -0.00320 1.85874 A7 2.07398 0.00369 0.00000 0.02363 0.02187 2.09585 A8 2.06071 0.00053 0.00000 0.01060 0.00874 2.06945 A9 1.65407 -0.00489 0.00000 -0.03435 -0.03370 1.62037 A10 2.00734 0.00198 0.00000 0.01611 0.01491 2.02225 A11 1.64689 -0.00516 0.00000 -0.02979 -0.02931 1.61758 A12 1.91210 -0.00087 0.00000 -0.02519 -0.02508 1.88702 A13 1.98640 0.00528 0.00000 0.03071 0.02928 2.01568 A14 1.98127 -0.00005 0.00000 0.02435 0.02204 2.00331 A15 2.00439 -0.00516 0.00000 -0.03149 -0.03073 1.97365 A16 1.93514 0.00121 0.00000 0.02749 0.02609 1.96124 A17 1.98424 -0.00328 0.00000 -0.01632 -0.01592 1.96833 A18 1.52502 0.00088 0.00000 -0.04949 -0.04904 1.47597 A19 1.99172 -0.00223 0.00000 0.00305 0.00301 1.99473 A20 1.88251 0.00026 0.00000 -0.00314 -0.00307 1.87945 A21 1.93026 0.00057 0.00000 -0.00472 -0.00479 1.92547 A22 1.88331 0.00041 0.00000 0.00178 0.00176 1.88507 A23 1.90092 0.00172 0.00000 0.00482 0.00487 1.90580 A24 1.87071 -0.00069 0.00000 -0.00207 -0.00209 1.86862 A25 1.93873 -0.00165 0.00000 -0.00553 -0.00545 1.93329 A26 1.85354 -0.00026 0.00000 0.00120 0.00125 1.85480 A27 1.97308 0.00273 0.00000 0.01202 0.01176 1.98483 A28 1.86731 -0.00002 0.00000 -0.00477 -0.00482 1.86249 A29 1.91216 -0.00039 0.00000 0.00184 0.00203 1.91419 A30 1.91522 -0.00054 0.00000 -0.00583 -0.00589 1.90933 A31 1.97707 0.00172 0.00000 0.00826 0.00799 1.98506 A32 1.91079 -0.00050 0.00000 -0.00101 -0.00096 1.90983 A33 1.88691 -0.00061 0.00000 0.00091 0.00102 1.88793 A34 1.92427 -0.00078 0.00000 -0.00276 -0.00253 1.92174 A35 1.88473 0.00003 0.00000 -0.00263 -0.00273 1.88200 A36 1.87690 0.00007 0.00000 -0.00329 -0.00334 1.87356 A37 1.81653 -0.00844 0.00000 -0.05980 -0.05900 1.75753 A38 1.91494 0.00791 0.00000 0.01482 0.01465 1.92959 A39 1.83583 -0.00551 0.00000 -0.06907 -0.06918 1.76665 A40 2.00634 0.00376 0.00000 0.05266 0.05143 2.05777 A41 2.03708 0.00572 0.00000 0.04323 0.03840 2.07548 A42 1.84438 -0.00367 0.00000 0.00539 0.00512 1.84951 A43 1.64065 -0.00243 0.00000 -0.01329 -0.01358 1.62706 A44 1.86092 -0.00345 0.00000 -0.03423 -0.03302 1.82791 A45 1.86541 -0.00372 0.00000 -0.05674 -0.05710 1.80831 A46 2.08176 0.00386 0.00000 0.03806 0.03660 2.11836 A47 1.89308 -0.00306 0.00000 0.00048 -0.00042 1.89266 A48 2.06089 0.00571 0.00000 0.03600 0.03278 2.09367 A49 1.89607 0.00235 0.00000 0.00004 0.00087 1.89693 A50 2.37725 0.00452 0.00000 0.00557 0.00517 2.38242 A51 2.00667 -0.00686 0.00000 -0.00588 -0.00632 2.00035 A52 1.91703 0.00161 0.00000 -0.00479 -0.00420 1.91283 A53 2.32263 0.00450 0.00000 0.00730 0.00697 2.32960 A54 2.04347 -0.00612 0.00000 -0.00263 -0.00296 2.04051 A55 1.87261 0.00269 0.00000 -0.00130 -0.00168 1.87093 D1 -0.73620 0.00770 0.00000 0.05888 0.05901 -0.67718 D2 2.97796 -0.00436 0.00000 -0.03895 -0.03913 2.93884 D3 0.96802 -0.00044 0.00000 0.00882 0.00854 0.97656 D4 1.36824 0.00700 0.00000 0.05599 0.05621 1.42445 D5 -1.20078 -0.00506 0.00000 -0.04184 -0.04193 -1.24272 D6 3.07246 -0.00114 0.00000 0.00593 0.00573 3.07819 D7 -2.90323 0.00678 0.00000 0.05299 0.05323 -2.85001 D8 0.81092 -0.00528 0.00000 -0.04484 -0.04491 0.76601 D9 -1.19902 -0.00136 0.00000 0.00293 0.00275 -1.19627 D10 -0.07341 -0.00024 0.00000 -0.00274 -0.00268 -0.07610 D11 2.01886 -0.00094 0.00000 -0.00078 -0.00072 2.01814 D12 -2.22376 -0.00130 0.00000 -0.00771 -0.00762 -2.23138 D13 -2.14330 0.00007 0.00000 -0.00432 -0.00431 -2.14761 D14 -0.05103 -0.00064 0.00000 -0.00236 -0.00234 -0.05337 D15 1.98954 -0.00100 0.00000 -0.00929 -0.00924 1.98029 D16 2.09502 0.00065 0.00000 0.00359 0.00356 2.09858 D17 -2.09589 -0.00005 0.00000 0.00555 0.00552 -2.09037 D18 -0.05532 -0.00041 0.00000 -0.00138 -0.00138 -0.05670 D19 2.88605 -0.00557 0.00000 -0.04818 -0.04848 2.83757 D20 -1.37287 -0.00659 0.00000 -0.05598 -0.05625 -1.42911 D21 0.72817 -0.00583 0.00000 -0.05533 -0.05575 0.67242 D22 -0.81124 0.00565 0.00000 0.04491 0.04507 -0.76617 D23 1.21303 0.00463 0.00000 0.03711 0.03731 1.25034 D24 -2.96912 0.00539 0.00000 0.03776 0.03780 -2.93132 D25 1.17763 0.00242 0.00000 0.00463 0.00459 1.18222 D26 -3.08129 0.00140 0.00000 -0.00317 -0.00317 -3.08446 D27 -0.98025 0.00216 0.00000 -0.00252 -0.00268 -0.98293 D28 -1.04271 -0.00320 0.00000 -0.00631 -0.00606 -1.04877 D29 1.08962 -0.00094 0.00000 0.02019 0.01953 1.10915 D30 -2.97432 0.00161 0.00000 0.00858 0.00823 -2.96609 D31 1.04208 -0.00084 0.00000 0.00885 0.00904 1.05112 D32 -3.10877 0.00142 0.00000 0.03535 0.03463 -3.07414 D33 -0.88952 0.00397 0.00000 0.02374 0.02333 -0.86620 D34 3.11020 -0.00121 0.00000 0.00621 0.00651 3.11671 D35 -1.04066 0.00105 0.00000 0.03271 0.03210 -1.00855 D36 1.17859 0.00360 0.00000 0.02110 0.02080 1.19939 D37 0.85456 -0.00572 0.00000 -0.04597 -0.04624 0.80832 D38 -1.23727 -0.00493 0.00000 -0.04517 -0.04550 -1.28277 D39 3.02073 -0.00524 0.00000 -0.04623 -0.04657 2.97416 D40 3.09007 0.00069 0.00000 0.04248 0.04297 3.13304 D41 0.99824 0.00148 0.00000 0.04328 0.04371 1.04195 D42 -1.02695 0.00116 0.00000 0.04222 0.04265 -0.98430 D43 -1.47530 -0.00090 0.00000 -0.02063 -0.02056 -1.49586 D44 2.71606 -0.00011 0.00000 -0.01983 -0.01982 2.69624 D45 0.69087 -0.00043 0.00000 -0.02089 -0.02088 0.66998 D46 -0.85312 0.00410 0.00000 0.04466 0.04510 -0.80801 D47 -3.00855 0.00427 0.00000 0.04314 0.04344 -2.96511 D48 1.23483 0.00480 0.00000 0.04711 0.04737 1.28220 D49 -3.11208 -0.00142 0.00000 -0.03978 -0.03985 3.13126 D50 1.01568 -0.00126 0.00000 -0.04130 -0.04151 0.97417 D51 -1.02413 -0.00072 0.00000 -0.03733 -0.03758 -1.06171 D52 1.48623 -0.00161 0.00000 0.01213 0.01243 1.49866 D53 -0.66921 -0.00145 0.00000 0.01061 0.01077 -0.65844 D54 -2.70901 -0.00091 0.00000 0.01457 0.01470 -2.69431 D55 -1.00862 -0.00178 0.00000 -0.02544 -0.02401 -1.03263 D56 1.14688 0.00192 0.00000 0.00960 0.00937 1.15625 D57 3.12340 -0.00155 0.00000 -0.01251 -0.01308 3.11032 D58 2.94371 -0.00094 0.00000 -0.02194 -0.02034 2.92337 D59 -1.18398 0.00277 0.00000 0.01311 0.01304 -1.17093 D60 0.79254 -0.00071 0.00000 -0.00901 -0.00941 0.78313 D61 0.99451 -0.00225 0.00000 -0.02764 -0.02602 0.96848 D62 -3.13317 0.00145 0.00000 0.00740 0.00735 -3.12582 D63 -1.15666 -0.00202 0.00000 -0.01472 -0.01509 -1.17175 D64 0.08083 -0.00005 0.00000 0.00074 0.00083 0.08166 D65 2.22884 -0.00004 0.00000 0.00330 0.00342 2.23226 D66 -2.00837 -0.00038 0.00000 -0.00372 -0.00355 -2.01192 D67 -2.09161 0.00043 0.00000 -0.00214 -0.00218 -2.09379 D68 0.05640 0.00043 0.00000 0.00042 0.00041 0.05681 D69 2.10238 0.00010 0.00000 -0.00659 -0.00656 2.09582 D70 2.14630 0.00100 0.00000 0.00597 0.00589 2.15219 D71 -1.98887 0.00100 0.00000 0.00853 0.00848 -1.98039 D72 0.05710 0.00067 0.00000 0.00151 0.00152 0.05862 D73 0.00929 -0.00003 0.00000 -0.00696 -0.00690 0.00239 D74 -1.93836 0.00445 0.00000 0.03065 0.03084 -1.90752 D75 1.91665 -0.00552 0.00000 -0.07268 -0.07298 1.84367 D76 2.04888 -0.00282 0.00000 -0.03916 -0.03902 2.00986 D77 0.10124 0.00166 0.00000 -0.00155 -0.00128 0.09995 D78 -2.32694 -0.00830 0.00000 -0.10488 -0.10510 -2.43204 D79 -1.96169 0.00460 0.00000 0.06340 0.06386 -1.89783 D80 2.37385 0.00908 0.00000 0.10101 0.10159 2.47544 D81 -0.05433 -0.00089 0.00000 -0.00233 -0.00222 -0.05655 D82 -1.98328 -0.00457 0.00000 0.00550 0.00490 -1.97838 D83 1.14662 -0.00489 0.00000 -0.00796 -0.00874 1.13789 D84 2.29699 0.00659 0.00000 0.10358 0.10514 2.40213 D85 -0.85629 0.00627 0.00000 0.09011 0.09151 -0.76478 D86 0.04231 0.00028 0.00000 -0.00616 -0.00636 0.03595 D87 -3.11097 -0.00004 0.00000 -0.01963 -0.01999 -3.13097 D88 1.79672 -0.00302 0.00000 -0.02653 -0.02633 1.77039 D89 -1.25074 -0.00269 0.00000 -0.02217 -0.02188 -1.27262 D90 0.04674 0.00229 0.00000 0.01052 0.01066 0.05739 D91 -3.00072 0.00263 0.00000 0.01487 0.01511 -2.98561 D92 -2.39122 -0.00673 0.00000 -0.09260 -0.09349 -2.48472 D93 0.84450 -0.00639 0.00000 -0.08824 -0.08904 0.75546 D94 -0.02015 -0.00182 0.00000 -0.01385 -0.01412 -0.03427 D95 3.04962 -0.00151 0.00000 -0.01656 -0.01688 3.03274 D96 -0.01474 0.00137 0.00000 0.01305 0.01332 -0.00143 D97 3.13644 0.00156 0.00000 0.02402 0.02433 -3.12241 Item Value Threshold Converged? Maximum Force 0.062633 0.000450 NO RMS Force 0.008468 0.000300 NO Maximum Displacement 0.168166 0.001800 NO RMS Displacement 0.030207 0.001200 NO Predicted change in Energy=-7.714484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.818631 -2.383563 -3.053650 2 6 0 3.220439 -2.600931 -3.370639 3 6 0 2.622651 -0.011753 -2.807663 4 6 0 1.466106 -0.928765 -2.793042 5 1 0 1.229594 -2.758095 -3.945386 6 1 0 1.511947 -3.019853 -2.178135 7 1 0 0.750379 -0.599964 -3.599800 8 1 0 0.927333 -0.827654 -1.813525 9 6 0 3.938831 -1.643917 -4.210985 10 1 0 5.051353 -1.774139 -4.102586 11 1 0 3.683103 -1.907392 -5.281385 12 6 0 3.562827 -0.187206 -3.943195 13 1 0 4.488210 0.423161 -3.759888 14 1 0 3.071482 0.218465 -4.871890 15 1 0 2.373754 1.052400 -2.626962 16 1 0 3.604624 -3.635544 -3.382606 17 6 0 3.651687 0.115433 -0.857252 18 1 0 2.832690 0.468527 -0.217395 19 6 0 4.263185 -1.130934 -0.531508 20 1 0 3.873525 -1.762937 0.267312 21 6 0 5.667061 -1.004931 -0.716183 22 6 0 4.742153 1.026421 -1.171270 23 8 0 5.961411 0.345736 -1.086405 24 8 0 6.633477 -1.756694 -0.719394 25 8 0 4.787076 2.204157 -1.500011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453546 0.000000 3 C 2.516434 2.716273 0.000000 4 C 1.519417 2.491474 1.476049 0.000000 5 H 1.132445 2.078100 3.282897 2.174922 0.000000 6 H 1.124922 2.125207 3.267819 2.180106 1.808706 7 H 2.149574 3.187096 2.116335 1.127491 2.237545 8 H 2.180177 3.290509 2.127935 1.122476 2.891850 9 C 2.526212 1.462240 2.523014 2.938770 2.941411 10 H 3.452847 2.138125 3.268245 3.909419 3.949522 11 H 2.943773 2.084708 3.292007 3.473419 2.920325 12 C 2.942362 2.504221 1.484638 2.503798 3.471808 13 H 3.937400 3.302105 2.139204 3.449001 4.557782 14 H 3.412650 3.197646 2.124967 2.866179 3.620894 15 H 3.506574 3.823187 1.107711 2.185502 4.191326 16 H 2.205774 1.103705 3.798248 3.499642 2.593724 17 C 3.798584 3.725819 2.208890 3.100709 4.864182 18 H 4.148141 4.417564 2.642778 3.233254 5.184489 19 C 3.729092 3.362868 3.020729 3.602646 4.848185 20 H 3.954308 3.789913 3.753240 3.982119 5.072232 21 C 4.709011 3.947064 3.824804 4.686914 5.761289 22 C 4.870146 4.506720 2.871912 4.145525 5.861429 23 O 5.336830 4.627472 3.773308 4.974407 6.340160 24 O 5.387435 4.403483 4.846898 5.629138 6.372737 25 O 5.680900 5.389107 3.362283 4.745099 6.577194 6 7 8 9 10 6 H 0.000000 7 H 2.908089 0.000000 8 H 2.297923 1.809402 0.000000 9 C 3.451876 3.410221 3.934872 0.000000 10 H 4.216955 4.486631 4.810735 1.125350 0.000000 11 H 3.947360 3.624634 4.559184 1.131624 1.810920 12 C 3.917326 2.863242 3.448405 1.528102 2.181621 13 H 4.818136 3.878633 4.246494 2.185891 2.294058 14 H 4.491679 2.770480 3.878832 2.158138 2.912420 15 H 4.186574 2.512382 2.507671 3.496958 4.163692 16 H 2.491811 4.172365 4.184990 2.182770 2.465000 17 C 4.019109 4.055977 3.037429 3.798064 4.007710 18 H 4.213984 4.113193 2.803231 4.651314 5.004670 19 C 3.721386 4.694269 3.586566 3.729197 3.713155 20 H 3.624514 5.105008 3.726216 4.480354 4.525861 21 C 4.843778 5.714281 4.868326 3.950787 3.526826 22 C 5.274500 4.947439 4.289865 4.125033 4.065877 23 O 5.684786 5.862283 5.219913 4.220491 3.797292 24 O 5.472985 6.651737 5.883903 4.411920 3.734890 25 O 6.202951 5.344822 4.918107 4.782946 4.761311 11 12 13 14 15 11 H 0.000000 12 C 2.182718 0.000000 13 H 2.897349 1.123602 0.000000 14 H 2.249675 1.126261 1.812613 0.000000 15 H 4.185777 2.164022 2.479997 2.494389 0.000000 16 H 2.568663 3.493858 4.170870 4.166005 4.905390 17 C 4.864747 3.102021 3.036406 4.057656 2.375477 18 H 5.657931 3.852879 3.910506 4.667320 2.521417 19 C 4.847754 3.608426 3.590026 4.698932 3.567608 20 H 5.553843 4.506422 4.623333 5.566025 4.307233 21 C 5.058813 3.938284 3.562763 5.050112 4.327766 22 C 5.159641 3.247656 2.670085 4.139870 2.780113 23 O 5.278743 3.768088 3.053494 4.764220 3.967868 24 O 5.434995 4.720707 4.312602 5.816553 5.447482 25 O 5.694065 3.631329 2.892803 4.272681 2.901842 16 17 18 19 20 16 H 0.000000 17 C 4.522107 0.000000 18 H 5.240022 1.097655 0.000000 19 C 3.851692 1.425999 2.168700 0.000000 20 H 4.111066 2.200485 2.509523 1.090585 0.000000 21 C 4.275930 2.310162 3.233191 1.421565 2.181423 22 C 5.283739 1.455206 2.206167 2.300628 3.256463 23 O 5.165034 2.332462 3.249484 2.317851 3.261644 24 O 4.449351 3.523484 4.432786 2.458691 2.931035 25 O 6.248557 2.462725 2.911552 3.512163 4.438000 21 22 23 24 25 21 C 0.000000 22 C 2.277927 0.000000 23 O 1.431086 1.398973 0.000000 24 O 1.224385 3.395147 2.237539 0.000000 25 O 3.418626 1.223581 2.236931 4.439245 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.782374 0.580444 -0.753349 2 6 0 -2.052673 1.334042 0.252843 3 6 0 -1.127032 -1.196123 -0.092976 4 6 0 -2.306380 -0.853751 -0.911903 5 1 0 -3.866679 0.581626 -0.426679 6 1 0 -2.746513 1.112788 -1.743689 7 1 0 -3.153116 -1.531652 -0.604130 8 1 0 -2.083574 -1.073617 -1.989849 9 6 0 -1.647611 0.689005 1.501041 10 1 0 -0.843440 1.284881 2.015488 11 1 0 -2.553696 0.712289 2.178565 12 6 0 -1.183440 -0.756068 1.323822 13 1 0 -0.175854 -0.899288 1.799995 14 1 0 -1.910325 -1.421156 1.869495 15 1 0 -0.778206 -2.242427 -0.195885 16 1 0 -2.195717 2.427413 0.300206 17 6 0 0.785509 -0.683612 -1.072117 18 1 0 0.711869 -1.282421 -1.989096 19 6 0 0.916008 0.729989 -1.206927 20 1 0 0.850039 1.215934 -2.181033 21 6 0 1.859812 1.187987 -0.247595 22 6 0 1.742121 -1.078210 -0.048981 23 8 0 2.390630 0.056625 0.449728 24 8 0 2.248955 2.271859 0.168227 25 8 0 2.050613 -2.154309 0.444977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1900599 0.6344764 0.5332886 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.9283801025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000719 -0.001205 0.001165 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.353959090131E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0007 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 0.002663403 -0.001036771 0.011028532 2 6 0.000327128 -0.003114413 -0.022714343 3 6 0.011529590 0.018219569 0.015515797 4 6 -0.000189864 0.002164246 0.007970454 5 1 -0.001279276 -0.000373725 0.000518968 6 1 -0.000297917 -0.000548755 0.000037246 7 1 -0.000826952 0.000919686 0.000413513 8 1 -0.000670935 -0.001439337 0.000236721 9 6 0.002416221 0.004652261 0.011975877 10 1 -0.000156372 -0.001093017 -0.000089913 11 1 0.001194569 0.000619096 -0.000495052 12 6 0.002854588 -0.004394572 0.006635458 13 1 0.000427228 -0.000452249 -0.000269362 14 1 0.000284229 0.001098543 0.000113618 15 1 0.000188961 -0.001111520 0.003370106 16 1 0.003989714 0.002177465 0.013692625 17 6 -0.032982070 -0.036097877 -0.007295197 18 1 -0.009220892 0.001917099 -0.011861088 19 6 -0.035445306 0.006230188 0.016174685 20 1 -0.004862408 -0.011237660 -0.010556670 21 6 0.027945382 -0.002088641 -0.018116732 22 6 0.018776256 0.018663427 -0.016439683 23 8 0.005684422 0.001770879 -0.001933278 24 8 0.004835950 0.000203729 0.002957801 25 8 0.002814349 0.004352348 -0.000870082 ------------------------------------------------------------------- Cartesian Forces: Max 0.036097877 RMS 0.010695570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036467064 RMS 0.005562205 Search for a saddle point. Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02807 0.00101 0.00237 0.00301 0.00431 Eigenvalues --- 0.01119 0.01223 0.01342 0.01610 0.01928 Eigenvalues --- 0.02138 0.02458 0.02699 0.02933 0.02967 Eigenvalues --- 0.03353 0.03525 0.03615 0.03668 0.03709 Eigenvalues --- 0.03874 0.03970 0.04081 0.04182 0.04417 Eigenvalues --- 0.04977 0.05096 0.05690 0.06092 0.06422 Eigenvalues --- 0.06780 0.06838 0.07299 0.08154 0.08424 Eigenvalues --- 0.08610 0.09248 0.10858 0.11655 0.15180 Eigenvalues --- 0.17791 0.18951 0.19203 0.23422 0.27169 Eigenvalues --- 0.30068 0.31893 0.32199 0.32300 0.32365 Eigenvalues --- 0.32599 0.32746 0.33548 0.33692 0.34203 Eigenvalues --- 0.34446 0.34832 0.36521 0.39391 0.41027 Eigenvalues --- 0.42008 0.45718 0.55050 0.55935 0.62574 Eigenvalues --- 1.07935 1.19291 1.43417 1.49857 Eigenvectors required to have negative eigenvalues: R11 R7 D78 D84 D80 1 0.71726 0.51811 -0.10488 0.10145 0.09874 A18 D85 D50 D42 D41 1 -0.09658 0.08889 -0.08870 0.08855 0.08774 RFO step: Lambda0=1.386009052D-02 Lambda=-3.18093415D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.03692449 RMS(Int)= 0.00185170 Iteration 2 RMS(Cart)= 0.00182318 RMS(Int)= 0.00118965 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00118965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74680 0.00459 0.00000 -0.00141 -0.00171 2.74509 R2 2.87128 0.00716 0.00000 0.01242 0.01202 2.88330 R3 2.14001 0.00038 0.00000 0.00025 0.00025 2.14027 R4 2.12579 0.00042 0.00000 0.00039 0.00039 2.12618 R5 2.76323 -0.00167 0.00000 -0.01173 -0.01157 2.75167 R6 2.08570 -0.00080 0.00000 -0.00460 -0.00460 2.08110 R7 6.35490 -0.01977 0.00000 0.12787 0.12776 6.48266 R8 2.78933 0.00288 0.00000 -0.01172 -0.01175 2.77758 R9 2.80556 -0.00222 0.00000 -0.02117 -0.02079 2.78477 R10 2.09327 -0.00056 0.00000 -0.00851 -0.00851 2.08476 R11 4.17420 -0.03543 0.00000 0.11951 0.11951 4.29371 R12 2.13065 0.00050 0.00000 0.00188 0.00188 2.13253 R13 2.12117 0.00040 0.00000 0.00079 0.00079 2.12196 R14 2.12660 -0.00004 0.00000 0.00144 0.00144 2.12805 R15 2.13846 0.00005 0.00000 0.00125 0.00125 2.13970 R16 2.88769 0.00054 0.00000 0.00011 0.00077 2.88847 R17 2.12330 0.00006 0.00000 0.00254 0.00254 2.12584 R18 2.12832 0.00018 0.00000 0.00267 0.00267 2.13100 R19 2.07427 0.00058 0.00000 -0.00897 -0.00897 2.06530 R20 2.69475 -0.00284 0.00000 -0.05737 -0.05615 2.63860 R21 2.74994 0.03647 0.00000 0.04008 0.04051 2.79045 R22 2.06091 0.00052 0.00000 -0.00549 -0.00549 2.05541 R23 2.68637 0.03615 0.00000 0.04306 0.04350 2.72987 R24 2.70436 0.00405 0.00000 -0.00562 -0.00680 2.69756 R25 2.31375 0.00368 0.00000 -0.00163 -0.00163 2.31212 R26 2.64368 0.00453 0.00000 0.00537 0.00419 2.64787 R27 2.31223 0.00453 0.00000 -0.00105 -0.00105 2.31118 A1 1.98706 -0.00044 0.00000 0.00768 0.00761 1.99467 A2 1.85506 0.00056 0.00000 0.00797 0.00801 1.86307 A3 1.92630 0.00031 0.00000 -0.00311 -0.00308 1.92322 A4 1.90821 -0.00039 0.00000 -0.00943 -0.00940 1.89881 A5 1.92285 0.00043 0.00000 0.00017 0.00013 1.92299 A6 1.85874 -0.00049 0.00000 -0.00397 -0.00399 1.85475 A7 2.09585 0.00239 0.00000 0.02325 0.02115 2.11700 A8 2.06945 0.00016 0.00000 0.00703 0.00391 2.07336 A9 1.62037 -0.00375 0.00000 -0.03568 -0.03509 1.58529 A10 2.02225 0.00141 0.00000 0.01975 0.01811 2.04036 A11 1.61758 -0.00342 0.00000 -0.02144 -0.02092 1.59665 A12 1.88702 -0.00118 0.00000 -0.04967 -0.04958 1.83745 A13 2.01568 0.00370 0.00000 0.03638 0.03424 2.04992 A14 2.00331 -0.00024 0.00000 0.02642 0.02259 2.02590 A15 1.97365 -0.00380 0.00000 -0.04521 -0.04422 1.92943 A16 1.96124 0.00085 0.00000 0.03225 0.02995 1.99118 A17 1.96833 -0.00224 0.00000 -0.02009 -0.01966 1.94867 A18 1.47597 0.00040 0.00000 -0.05671 -0.05585 1.42012 A19 1.99473 -0.00141 0.00000 0.00089 0.00109 1.99582 A20 1.87945 0.00012 0.00000 -0.00188 -0.00187 1.87758 A21 1.92547 0.00023 0.00000 -0.00648 -0.00662 1.91885 A22 1.88507 0.00049 0.00000 0.00489 0.00483 1.88990 A23 1.90580 0.00107 0.00000 0.00581 0.00575 1.91155 A24 1.86862 -0.00047 0.00000 -0.00343 -0.00343 1.86519 A25 1.93329 -0.00114 0.00000 -0.00775 -0.00756 1.92573 A26 1.85480 0.00026 0.00000 0.00869 0.00869 1.86349 A27 1.98483 0.00156 0.00000 0.00982 0.00950 1.99434 A28 1.86249 -0.00019 0.00000 -0.00651 -0.00654 1.85595 A29 1.91419 -0.00004 0.00000 0.00314 0.00329 1.91748 A30 1.90933 -0.00055 0.00000 -0.00844 -0.00847 1.90087 A31 1.98506 0.00103 0.00000 0.00667 0.00664 1.99170 A32 1.90983 -0.00029 0.00000 0.00013 0.00003 1.90986 A33 1.88793 -0.00016 0.00000 0.00334 0.00345 1.89138 A34 1.92174 -0.00051 0.00000 -0.00415 -0.00402 1.91772 A35 1.88200 -0.00002 0.00000 -0.00108 -0.00124 1.88076 A36 1.87356 -0.00008 0.00000 -0.00549 -0.00550 1.86805 A37 1.75753 -0.00694 0.00000 -0.08900 -0.08726 1.67026 A38 1.92959 0.00603 0.00000 0.01353 0.01326 1.94286 A39 1.76665 -0.00484 0.00000 -0.08092 -0.08098 1.68567 A40 2.05777 0.00317 0.00000 0.07250 0.06995 2.12772 A41 2.07548 0.00340 0.00000 0.04030 0.03073 2.10621 A42 1.84951 -0.00172 0.00000 0.01035 0.00958 1.85908 A43 1.62706 -0.00209 0.00000 -0.00512 -0.00537 1.62170 A44 1.82791 -0.00276 0.00000 -0.06047 -0.05891 1.76900 A45 1.80831 -0.00348 0.00000 -0.07152 -0.07195 1.73636 A46 2.11836 0.00296 0.00000 0.05088 0.04838 2.16674 A47 1.89266 -0.00162 0.00000 0.00170 0.00064 1.89330 A48 2.09367 0.00364 0.00000 0.03385 0.02689 2.12056 A49 1.89693 0.00075 0.00000 -0.00246 -0.00132 1.89561 A50 2.38242 0.00264 0.00000 0.00132 0.00077 2.38319 A51 2.00035 -0.00336 0.00000 0.00161 0.00101 2.00135 A52 1.91283 0.00048 0.00000 -0.00965 -0.00856 1.90427 A53 2.32960 0.00282 0.00000 0.01084 0.01027 2.33987 A54 2.04051 -0.00330 0.00000 -0.00145 -0.00204 2.03847 A55 1.87093 0.00201 0.00000 -0.00046 -0.00112 1.86981 D1 -0.67718 0.00557 0.00000 0.05999 0.06004 -0.61714 D2 2.93884 -0.00399 0.00000 -0.06151 -0.06151 2.87733 D3 0.97656 -0.00036 0.00000 0.01651 0.01617 0.99273 D4 1.42445 0.00521 0.00000 0.05828 0.05842 1.48287 D5 -1.24272 -0.00436 0.00000 -0.06321 -0.06312 -1.30584 D6 3.07819 -0.00073 0.00000 0.01480 0.01456 3.09275 D7 -2.85001 0.00509 0.00000 0.05643 0.05656 -2.79345 D8 0.76601 -0.00448 0.00000 -0.06507 -0.06498 0.70103 D9 -1.19627 -0.00085 0.00000 0.01295 0.01269 -1.18357 D10 -0.07610 -0.00022 0.00000 0.00111 0.00108 -0.07501 D11 2.01814 -0.00040 0.00000 0.00652 0.00656 2.02470 D12 -2.23138 -0.00077 0.00000 -0.00216 -0.00214 -2.23352 D13 -2.14761 -0.00037 0.00000 -0.00736 -0.00738 -2.15499 D14 -0.05337 -0.00055 0.00000 -0.00195 -0.00191 -0.05528 D15 1.98029 -0.00093 0.00000 -0.01063 -0.01060 1.96970 D16 2.09858 0.00020 0.00000 0.00289 0.00283 2.10141 D17 -2.09037 0.00002 0.00000 0.00831 0.00831 -2.08206 D18 -0.05670 -0.00035 0.00000 -0.00037 -0.00038 -0.05709 D19 2.83757 -0.00442 0.00000 -0.05223 -0.05252 2.78505 D20 -1.42911 -0.00507 0.00000 -0.05897 -0.05925 -1.48836 D21 0.67242 -0.00464 0.00000 -0.05771 -0.05808 0.61433 D22 -0.76617 0.00457 0.00000 0.06275 0.06310 -0.70306 D23 1.25034 0.00391 0.00000 0.05601 0.05637 1.30671 D24 -2.93132 0.00434 0.00000 0.05727 0.05754 -2.87378 D25 1.18222 0.00171 0.00000 -0.00053 -0.00065 1.18157 D26 -3.08446 0.00106 0.00000 -0.00728 -0.00738 -3.09184 D27 -0.98293 0.00148 0.00000 -0.00602 -0.00622 -0.98915 D28 -1.04877 -0.00213 0.00000 -0.01072 -0.01001 -1.05878 D29 1.10915 -0.00040 0.00000 0.02684 0.02586 1.13501 D30 -2.96609 0.00065 0.00000 -0.00053 -0.00007 -2.96616 D31 1.05112 -0.00033 0.00000 0.00785 0.00781 1.05893 D32 -3.07414 0.00141 0.00000 0.04541 0.04368 -3.03047 D33 -0.86620 0.00245 0.00000 0.01804 0.01774 -0.84845 D34 3.11671 -0.00044 0.00000 0.00920 0.00945 3.12616 D35 -1.00855 0.00129 0.00000 0.04676 0.04532 -0.96323 D36 1.19939 0.00233 0.00000 0.01939 0.01938 1.21878 D37 0.80832 -0.00407 0.00000 -0.05238 -0.05281 0.75551 D38 -1.28277 -0.00368 0.00000 -0.05401 -0.05456 -1.33733 D39 2.97416 -0.00396 0.00000 -0.05572 -0.05624 2.91792 D40 3.13304 0.00098 0.00000 0.06560 0.06623 -3.08391 D41 1.04195 0.00137 0.00000 0.06396 0.06448 1.10644 D42 -0.98430 0.00110 0.00000 0.06226 0.06280 -0.92150 D43 -1.49586 -0.00054 0.00000 -0.01248 -0.01229 -1.50815 D44 2.69624 -0.00015 0.00000 -0.01411 -0.01403 2.68220 D45 0.66998 -0.00043 0.00000 -0.01582 -0.01572 0.65427 D46 -0.80801 0.00314 0.00000 0.05085 0.05143 -0.75658 D47 -2.96511 0.00330 0.00000 0.05140 0.05190 -2.91321 D48 1.28220 0.00364 0.00000 0.05601 0.05651 1.33871 D49 3.13126 -0.00125 0.00000 -0.06157 -0.06186 3.06940 D50 0.97417 -0.00109 0.00000 -0.06102 -0.06140 0.91277 D51 -1.06171 -0.00075 0.00000 -0.05641 -0.05679 -1.11849 D52 1.49866 -0.00112 0.00000 -0.00081 -0.00061 1.49805 D53 -0.65844 -0.00097 0.00000 -0.00026 -0.00014 -0.65858 D54 -2.69431 -0.00062 0.00000 0.00435 0.00447 -2.68984 D55 -1.03263 -0.00139 0.00000 -0.03365 -0.03150 -1.06413 D56 1.15625 0.00122 0.00000 0.00562 0.00542 1.16167 D57 3.11032 -0.00087 0.00000 -0.01695 -0.01789 3.09243 D58 2.92337 -0.00088 0.00000 -0.02287 -0.02081 2.90255 D59 -1.17093 0.00173 0.00000 0.01640 0.01610 -1.15483 D60 0.78313 -0.00036 0.00000 -0.00617 -0.00721 0.77593 D61 0.96848 -0.00182 0.00000 -0.03307 -0.03069 0.93779 D62 -3.12582 0.00078 0.00000 0.00621 0.00622 -3.11960 D63 -1.17175 -0.00131 0.00000 -0.01636 -0.01709 -1.18884 D64 0.08166 0.00001 0.00000 -0.00270 -0.00245 0.07921 D65 2.23226 -0.00002 0.00000 -0.00087 -0.00067 2.23159 D66 -2.01192 -0.00041 0.00000 -0.01033 -0.01011 -2.02203 D67 -2.09379 0.00039 0.00000 -0.00219 -0.00211 -2.09590 D68 0.05681 0.00036 0.00000 -0.00036 -0.00033 0.05648 D69 2.09582 -0.00003 0.00000 -0.00982 -0.00978 2.08604 D70 2.15219 0.00096 0.00000 0.00875 0.00876 2.16096 D71 -1.98039 0.00093 0.00000 0.01058 0.01054 -1.96985 D72 0.05862 0.00054 0.00000 0.00112 0.00110 0.05972 D73 0.00239 -0.00005 0.00000 -0.00626 -0.00616 -0.00378 D74 -1.90752 0.00386 0.00000 0.05591 0.05667 -1.85085 D75 1.84367 -0.00475 0.00000 -0.08402 -0.08445 1.75922 D76 2.00986 -0.00248 0.00000 -0.06470 -0.06538 1.94448 D77 0.09995 0.00143 0.00000 -0.00253 -0.00255 0.09740 D78 -2.43204 -0.00718 0.00000 -0.14246 -0.14367 -2.57571 D79 -1.89783 0.00379 0.00000 0.07598 0.07672 -1.82112 D80 2.47544 0.00769 0.00000 0.13816 0.13955 2.61499 D81 -0.05655 -0.00092 0.00000 -0.00177 -0.00157 -0.05813 D82 -1.97838 -0.00383 0.00000 0.00314 0.00275 -1.97564 D83 1.13789 -0.00409 0.00000 -0.01010 -0.01063 1.12726 D84 2.40213 0.00638 0.00000 0.14756 0.14888 2.55102 D85 -0.76478 0.00612 0.00000 0.13433 0.13551 -0.62927 D86 0.03595 0.00019 0.00000 -0.01158 -0.01184 0.02411 D87 -3.13097 -0.00007 0.00000 -0.02481 -0.02521 3.12700 D88 1.77039 -0.00206 0.00000 -0.01687 -0.01680 1.75359 D89 -1.27262 -0.00221 0.00000 -0.02356 -0.02339 -1.29600 D90 0.05739 0.00199 0.00000 0.01481 0.01495 0.07234 D91 -2.98561 0.00184 0.00000 0.00812 0.00836 -2.97725 D92 -2.48472 -0.00624 0.00000 -0.13000 -0.13086 -2.61557 D93 0.75546 -0.00639 0.00000 -0.13669 -0.13744 0.61802 D94 -0.03427 -0.00170 0.00000 -0.02137 -0.02166 -0.05593 D95 3.03274 -0.00126 0.00000 -0.01627 -0.01666 3.01608 D96 -0.00143 0.00122 0.00000 0.02119 0.02147 0.02005 D97 -3.12241 0.00134 0.00000 0.03173 0.03201 -3.09040 Item Value Threshold Converged? Maximum Force 0.036467 0.000450 NO RMS Force 0.005562 0.000300 NO Maximum Displacement 0.193834 0.001800 NO RMS Displacement 0.037215 0.001200 NO Predicted change in Energy=-9.812280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.824883 -2.381284 -3.047352 2 6 0 3.217147 -2.600239 -3.399237 3 6 0 2.609637 0.000853 -2.829519 4 6 0 1.466697 -0.922090 -2.781925 5 1 0 1.205331 -2.756508 -3.918040 6 1 0 1.543220 -3.017136 -2.162891 7 1 0 0.722735 -0.605184 -3.569057 8 1 0 0.950249 -0.828983 -1.789201 9 6 0 3.957290 -1.631801 -4.195854 10 1 0 5.065389 -1.773079 -4.053409 11 1 0 3.742830 -1.869985 -5.281829 12 6 0 3.580225 -0.175646 -3.924237 13 1 0 4.505891 0.424460 -3.703959 14 1 0 3.130765 0.245251 -4.868952 15 1 0 2.392411 1.054682 -2.585945 16 1 0 3.619417 -3.624660 -3.359995 17 6 0 3.637770 0.102086 -0.805838 18 1 0 2.768754 0.480022 -0.261389 19 6 0 4.240130 -1.115000 -0.481065 20 1 0 3.851895 -1.809686 0.260371 21 6 0 5.655660 -1.011478 -0.750103 22 6 0 4.725716 1.013218 -1.214120 23 8 0 5.945169 0.325330 -1.158578 24 8 0 6.610611 -1.775406 -0.788733 25 8 0 4.763707 2.172288 -1.602584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452641 0.000000 3 C 2.517511 2.731177 0.000000 4 C 1.525777 2.502266 1.469830 0.000000 5 H 1.132580 2.083503 3.280242 2.173512 0.000000 6 H 1.125127 2.122354 3.269540 2.185926 1.806279 7 H 2.154399 3.198621 2.115324 1.128488 2.232236 8 H 2.181185 3.296725 2.127077 1.122893 2.883119 9 C 2.535338 1.456119 2.519643 2.950583 2.985871 10 H 3.447165 2.127941 3.267332 3.910427 3.985663 11 H 2.988785 2.086568 3.286028 3.511240 3.014091 12 C 2.952117 2.507210 1.473635 2.515762 3.507279 13 H 3.935878 3.301897 2.130697 3.449645 4.588909 14 H 3.452860 3.203801 2.119101 2.913330 3.690811 15 H 3.512953 3.834068 1.103209 2.191571 4.208182 16 H 2.205466 1.101271 3.800710 3.503177 2.625436 17 C 3.805006 3.768979 2.272134 3.109247 4.875871 18 H 4.103603 4.419860 2.617292 3.164550 5.127428 19 C 3.744692 3.430475 3.069018 3.608754 4.870047 20 H 3.921292 3.797448 3.790605 3.966430 5.035861 21 C 4.672105 3.935532 3.824532 4.656577 5.734665 22 C 4.826822 4.484148 2.848190 4.101785 5.823669 23 O 5.279203 4.584933 3.744744 4.924229 6.291138 24 O 5.326504 4.360124 4.829876 5.582188 6.322356 25 O 5.608837 5.328867 3.295530 4.672933 6.505106 6 7 8 9 10 6 H 0.000000 7 H 2.909984 0.000000 8 H 2.297667 1.808242 0.000000 9 C 3.446712 3.450965 3.934310 0.000000 10 H 4.186575 4.522966 4.790860 1.126115 0.000000 11 H 3.985224 3.695170 4.591367 1.132283 1.807642 12 C 3.914817 2.911340 3.449928 1.528510 2.184993 13 H 4.795508 3.923090 4.228477 2.184293 2.294413 14 H 4.526172 2.865585 3.923455 2.158594 2.912308 15 H 4.180884 2.551369 2.502563 3.501120 4.158665 16 H 2.472395 4.189475 4.172249 2.187305 2.449492 17 C 3.994781 4.078362 3.009429 3.821082 4.012612 18 H 4.165064 4.037888 2.711948 4.620869 4.972969 19 C 3.704049 4.708256 3.551949 3.761216 3.725019 20 H 3.558106 5.089891 3.685387 4.461020 4.481362 21 C 4.788611 5.696080 4.822232 3.891332 3.440971 22 C 5.222279 4.918212 4.240115 4.059229 3.992542 23 O 5.617640 5.826670 5.165206 4.123963 3.682035 24 O 5.395244 6.615641 5.825492 4.320789 3.611901 25 O 6.133155 5.283069 4.856430 4.674019 4.654404 11 12 13 14 15 11 H 0.000000 12 C 2.177219 0.000000 13 H 2.887285 1.124948 0.000000 14 H 2.240383 1.127676 1.811158 0.000000 15 H 4.200606 2.171550 2.472637 2.532284 0.000000 16 H 2.605294 3.495083 4.159269 4.182337 4.899074 17 C 4.892299 3.131270 3.042477 4.097126 2.372159 18 H 5.628159 3.808522 3.856427 4.627722 2.423929 19 C 4.885145 3.629503 3.581566 4.725942 3.542895 20 H 5.543601 4.500538 4.597286 5.572500 4.293741 21 C 4.993244 3.883449 3.479821 4.991931 4.276462 22 C 5.081848 3.173370 2.567929 4.060965 2.707016 23 O 5.164388 3.673255 2.925801 4.657698 3.897617 24 O 5.331138 4.644767 4.215187 5.730669 5.388189 25 O 5.560486 3.507634 2.745387 4.129059 2.799837 16 17 18 19 20 16 H 0.000000 17 C 4.518040 0.000000 18 H 5.212811 1.092909 0.000000 19 C 3.869356 1.396285 2.181123 0.000000 20 H 4.056505 2.199438 2.586154 1.087678 0.000000 21 C 4.217409 2.305431 3.285977 1.444585 2.216250 22 C 5.228631 1.476645 2.240914 2.302710 3.302495 23 O 5.085055 2.344857 3.304314 2.332538 3.309609 24 O 4.356418 3.516113 4.486080 2.479915 2.951662 25 O 6.164617 2.487624 2.939797 3.512577 4.489780 21 22 23 24 25 21 C 0.000000 22 C 2.275852 0.000000 23 O 1.427489 1.401192 0.000000 24 O 1.223523 3.392669 2.234433 0.000000 25 O 3.414480 1.223025 2.237018 4.433700 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.762565 0.594856 -0.736205 2 6 0 -2.047713 1.337972 0.286992 3 6 0 -1.133942 -1.209440 -0.080488 4 6 0 -2.293407 -0.846816 -0.907860 5 1 0 -3.853898 0.589809 -0.433378 6 1 0 -2.710767 1.139533 -1.719340 7 1 0 -3.153652 -1.520917 -0.626699 8 1 0 -2.061338 -1.048016 -1.987930 9 6 0 -1.588157 0.692417 1.508609 10 1 0 -0.764832 1.295798 1.984216 11 1 0 -2.456839 0.711013 2.234633 12 6 0 -1.130250 -0.753764 1.320920 13 1 0 -0.101454 -0.888685 1.755529 14 1 0 -1.827519 -1.414723 1.911346 15 1 0 -0.735635 -2.228218 -0.223714 16 1 0 -2.139657 2.435207 0.307430 17 6 0 0.802144 -0.672643 -1.141625 18 1 0 0.636641 -1.322418 -2.004673 19 6 0 0.941381 0.710277 -1.274889 20 1 0 0.811560 1.249593 -2.210479 21 6 0 1.847462 1.179847 -0.252468 22 6 0 1.711313 -1.083144 -0.052873 23 8 0 2.349619 0.052014 0.464159 24 8 0 2.211589 2.264226 0.181748 25 8 0 1.973766 -2.153159 0.478142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1778628 0.6461075 0.5446792 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.9010302037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000114 -0.001929 0.001936 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.253240305007E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0005 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 0.002227635 0.000173230 0.007093838 2 6 -0.002087977 -0.001673149 -0.015807453 3 6 0.003862108 0.010749362 0.006920425 4 6 0.001294346 0.000265863 0.005080781 5 1 -0.000982354 0.000134780 0.000602924 6 1 -0.000113982 -0.000359136 -0.000115039 7 1 -0.000437772 0.000199944 0.000258554 8 1 -0.000480406 -0.000651100 0.000103701 9 6 0.002164005 0.002627851 0.007237227 10 1 -0.000176961 -0.000721007 -0.000251843 11 1 0.000877500 0.000853511 -0.000224334 12 6 0.002205717 -0.003127843 0.004046684 13 1 0.000198783 -0.000047422 -0.000596867 14 1 0.000326855 0.000402458 -0.000033601 15 1 0.000637941 -0.000375046 0.003582243 16 1 0.003274209 0.001925442 0.011017697 17 6 -0.014045961 -0.013519727 -0.001092464 18 1 -0.007288668 0.001047894 -0.009798460 19 6 -0.015095083 0.004165994 0.015421884 20 1 -0.003448060 -0.009519990 -0.008965600 21 6 0.015661117 -0.003162676 -0.015208574 22 6 0.007095907 0.008606620 -0.012082859 23 8 0.001557983 -0.000289689 -0.001226694 24 8 0.001508724 0.000736475 0.003350046 25 8 0.001264394 0.001557361 0.000687784 ------------------------------------------------------------------- Cartesian Forces: Max 0.015807453 RMS 0.006049521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020365436 RMS 0.003127400 Search for a saddle point. Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02847 0.00101 0.00193 0.00299 0.00424 Eigenvalues --- 0.01095 0.01195 0.01327 0.01608 0.01926 Eigenvalues --- 0.02136 0.02421 0.02648 0.02871 0.03002 Eigenvalues --- 0.03316 0.03473 0.03601 0.03666 0.03701 Eigenvalues --- 0.03874 0.03891 0.04013 0.04152 0.04388 Eigenvalues --- 0.04902 0.05107 0.05615 0.06010 0.06402 Eigenvalues --- 0.06768 0.06830 0.07282 0.08150 0.08413 Eigenvalues --- 0.08535 0.09204 0.10788 0.11562 0.14944 Eigenvalues --- 0.17712 0.18834 0.19068 0.23389 0.27127 Eigenvalues --- 0.30014 0.31883 0.32198 0.32300 0.32350 Eigenvalues --- 0.32599 0.32746 0.33544 0.33679 0.34194 Eigenvalues --- 0.34432 0.34823 0.36516 0.39330 0.40957 Eigenvalues --- 0.41950 0.45637 0.55032 0.55888 0.62502 Eigenvalues --- 1.07878 1.19180 1.43395 1.49785 Eigenvectors required to have negative eigenvalues: R11 R7 D78 D80 D84 1 0.72580 0.48369 -0.11311 0.10750 0.10020 A18 D42 D50 D41 D93 1 -0.09602 0.09597 -0.09597 0.09515 -0.09513 RFO step: Lambda0=4.775157099D-03 Lambda=-1.93574255D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.05535316 RMS(Int)= 0.00261379 Iteration 2 RMS(Cart)= 0.00242919 RMS(Int)= 0.00165814 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00165813 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00165813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74509 0.00238 0.00000 -0.00199 -0.00256 2.74253 R2 2.88330 0.00326 0.00000 0.00566 0.00508 2.88838 R3 2.14027 0.00003 0.00000 -0.00168 -0.00168 2.13859 R4 2.12618 0.00014 0.00000 -0.00006 -0.00006 2.12612 R5 2.75167 -0.00029 0.00000 -0.01014 -0.01010 2.74157 R6 2.08110 -0.00020 0.00000 -0.00479 -0.00479 2.07631 R7 6.48266 -0.01292 0.00000 -0.05695 -0.05696 6.42570 R8 2.77758 0.00108 0.00000 -0.01509 -0.01501 2.76256 R9 2.78477 -0.00043 0.00000 -0.01809 -0.01748 2.76728 R10 2.08476 0.00031 0.00000 -0.00629 -0.00629 2.07847 R11 4.29371 -0.02037 0.00000 0.11174 0.11165 4.40536 R12 2.13253 0.00016 0.00000 0.00152 0.00152 2.13405 R13 2.12196 0.00026 0.00000 0.00140 0.00140 2.12336 R14 2.12805 -0.00012 0.00000 0.00057 0.00057 2.12862 R15 2.13970 -0.00013 0.00000 -0.00099 -0.00099 2.13872 R16 2.88847 0.00011 0.00000 0.00026 0.00106 2.88952 R17 2.12584 0.00002 0.00000 0.00210 0.00210 2.12794 R18 2.13100 0.00005 0.00000 0.00219 0.00219 2.13319 R19 2.06530 0.00128 0.00000 -0.00827 -0.00827 2.05703 R20 2.63860 0.00202 0.00000 -0.02233 -0.02037 2.61822 R21 2.79045 0.01614 0.00000 0.02263 0.02340 2.81386 R22 2.05541 0.00120 0.00000 -0.00528 -0.00528 2.05013 R23 2.72987 0.01849 0.00000 0.03649 0.03704 2.76691 R24 2.69756 0.00163 0.00000 -0.01613 -0.01797 2.67960 R25 2.31212 0.00061 0.00000 -0.00326 -0.00326 2.30886 R26 2.64787 0.00287 0.00000 0.00392 0.00222 2.65009 R27 2.31118 0.00130 0.00000 -0.00238 -0.00238 2.30880 A1 1.99467 -0.00009 0.00000 0.00157 0.00171 1.99637 A2 1.86307 0.00065 0.00000 0.01753 0.01747 1.88054 A3 1.92322 0.00000 0.00000 -0.00469 -0.00468 1.91854 A4 1.89881 -0.00058 0.00000 -0.01061 -0.01068 1.88812 A5 1.92299 0.00029 0.00000 0.00037 0.00030 1.92329 A6 1.85475 -0.00029 0.00000 -0.00424 -0.00424 1.85051 A7 2.11700 0.00120 0.00000 0.02350 0.02188 2.13888 A8 2.07336 0.00001 0.00000 -0.00170 -0.00637 2.06699 A9 1.58529 -0.00233 0.00000 -0.02585 -0.02581 1.55947 A10 2.04036 0.00073 0.00000 0.01729 0.01607 2.05642 A11 1.59665 -0.00122 0.00000 0.01131 0.01170 1.60835 A12 1.83745 -0.00195 0.00000 -0.09783 -0.09805 1.73940 A13 2.04992 0.00201 0.00000 0.03679 0.03415 2.08407 A14 2.02590 -0.00009 0.00000 0.02205 0.01678 2.04269 A15 1.92943 -0.00275 0.00000 -0.06645 -0.06523 1.86420 A16 1.99118 0.00056 0.00000 0.03280 0.03022 2.02140 A17 1.94867 -0.00093 0.00000 -0.01576 -0.01574 1.93293 A18 1.42012 -0.00003 0.00000 -0.05187 -0.05080 1.36932 A19 1.99582 -0.00057 0.00000 -0.00210 -0.00127 1.99456 A20 1.87758 -0.00016 0.00000 0.00064 0.00045 1.87803 A21 1.91885 0.00014 0.00000 -0.00672 -0.00703 1.91181 A22 1.88990 0.00042 0.00000 0.00702 0.00682 1.89672 A23 1.91155 0.00045 0.00000 0.00592 0.00561 1.91716 A24 1.86519 -0.00027 0.00000 -0.00489 -0.00479 1.86040 A25 1.92573 -0.00064 0.00000 -0.00687 -0.00660 1.91913 A26 1.86349 0.00053 0.00000 0.01843 0.01831 1.88179 A27 1.99434 0.00074 0.00000 0.00082 0.00063 1.99497 A28 1.85595 -0.00020 0.00000 -0.00695 -0.00695 1.84900 A29 1.91748 0.00011 0.00000 0.00406 0.00409 1.92157 A30 1.90087 -0.00060 0.00000 -0.00988 -0.00985 1.89102 A31 1.99170 0.00053 0.00000 0.00260 0.00303 1.99474 A32 1.90986 -0.00002 0.00000 0.00544 0.00511 1.91497 A33 1.89138 0.00009 0.00000 0.00418 0.00425 1.89563 A34 1.91772 -0.00032 0.00000 -0.00590 -0.00594 1.91178 A35 1.88076 -0.00013 0.00000 0.00155 0.00129 1.88205 A36 1.86805 -0.00018 0.00000 -0.00858 -0.00853 1.85953 A37 1.67026 -0.00484 0.00000 -0.09968 -0.09678 1.57348 A38 1.94286 0.00324 0.00000 0.00224 0.00191 1.94476 A39 1.68567 -0.00300 0.00000 -0.08583 -0.08609 1.59957 A40 2.12772 0.00249 0.00000 0.07753 0.07318 2.20090 A41 2.10621 0.00146 0.00000 0.03351 0.02096 2.12717 A42 1.85908 -0.00087 0.00000 0.00610 0.00453 1.86361 A43 1.62170 -0.00152 0.00000 0.00915 0.00888 1.63058 A44 1.76900 -0.00230 0.00000 -0.08548 -0.08369 1.68531 A45 1.73636 -0.00241 0.00000 -0.08829 -0.08919 1.64717 A46 2.16674 0.00225 0.00000 0.05889 0.05540 2.22214 A47 1.89330 -0.00110 0.00000 -0.00743 -0.00833 1.88497 A48 2.12056 0.00178 0.00000 0.02879 0.01742 2.13798 A49 1.89561 -0.00053 0.00000 0.00317 0.00463 1.90024 A50 2.38319 0.00111 0.00000 -0.00991 -0.01073 2.37245 A51 2.00135 -0.00054 0.00000 0.00814 0.00735 2.00870 A52 1.90427 0.00004 0.00000 -0.00434 -0.00252 1.90175 A53 2.33987 0.00129 0.00000 0.00875 0.00782 2.34769 A54 2.03847 -0.00133 0.00000 -0.00463 -0.00555 2.03293 A55 1.86981 0.00235 0.00000 0.00157 0.00062 1.87044 D1 -0.61714 0.00330 0.00000 0.04079 0.04068 -0.57646 D2 2.87733 -0.00312 0.00000 -0.08943 -0.08911 2.78822 D3 0.99273 0.00050 0.00000 0.03919 0.03893 1.03166 D4 1.48287 0.00297 0.00000 0.04066 0.04059 1.52346 D5 -1.30584 -0.00345 0.00000 -0.08956 -0.08921 -1.39505 D6 3.09275 0.00017 0.00000 0.03906 0.03883 3.13158 D7 -2.79345 0.00298 0.00000 0.04287 0.04275 -2.75070 D8 0.70103 -0.00343 0.00000 -0.08735 -0.08704 0.61398 D9 -1.18357 0.00018 0.00000 0.04127 0.04100 -1.14257 D10 -0.07501 -0.00008 0.00000 0.00713 0.00701 -0.06801 D11 2.02470 -0.00003 0.00000 0.01515 0.01516 2.03986 D12 -2.23352 -0.00036 0.00000 0.00614 0.00603 -2.22748 D13 -2.15499 -0.00044 0.00000 -0.00866 -0.00871 -2.16370 D14 -0.05528 -0.00039 0.00000 -0.00064 -0.00056 -0.05583 D15 1.96970 -0.00072 0.00000 -0.00965 -0.00969 1.96001 D16 2.10141 0.00008 0.00000 0.00236 0.00229 2.10371 D17 -2.08206 0.00013 0.00000 0.01038 0.01045 -2.07161 D18 -0.05709 -0.00020 0.00000 0.00137 0.00132 -0.05577 D19 2.78505 -0.00278 0.00000 -0.03995 -0.04003 2.74503 D20 -1.48836 -0.00305 0.00000 -0.04148 -0.04157 -1.52993 D21 0.61433 -0.00298 0.00000 -0.04049 -0.04067 0.57366 D22 -0.70306 0.00338 0.00000 0.08422 0.08468 -0.61838 D23 1.30671 0.00311 0.00000 0.08269 0.08314 1.38985 D24 -2.87378 0.00318 0.00000 0.08368 0.08404 -2.78974 D25 1.18157 0.00064 0.00000 -0.01764 -0.01787 1.16369 D26 -3.09184 0.00036 0.00000 -0.01917 -0.01942 -3.11126 D27 -0.98915 0.00043 0.00000 -0.01818 -0.01852 -1.00767 D28 -1.05878 -0.00129 0.00000 -0.01852 -0.01701 -1.07579 D29 1.13501 0.00014 0.00000 0.02767 0.02648 1.16150 D30 -2.96616 0.00040 0.00000 -0.00280 -0.00095 -2.96711 D31 1.05893 -0.00023 0.00000 0.00435 0.00415 1.06308 D32 -3.03047 0.00121 0.00000 0.05054 0.04765 -2.98282 D33 -0.84845 0.00146 0.00000 0.02008 0.02021 -0.82824 D34 3.12616 -0.00020 0.00000 0.00886 0.00861 3.13477 D35 -0.96323 0.00123 0.00000 0.05505 0.05210 -0.91113 D36 1.21878 0.00149 0.00000 0.02458 0.02467 1.24344 D37 0.75551 -0.00258 0.00000 -0.04767 -0.04816 0.70735 D38 -1.33733 -0.00231 0.00000 -0.05214 -0.05279 -1.39012 D39 2.91792 -0.00247 0.00000 -0.05344 -0.05398 2.86395 D40 -3.08391 0.00107 0.00000 0.09229 0.09284 -2.99107 D41 1.10644 0.00134 0.00000 0.08783 0.08822 1.19465 D42 -0.92150 0.00118 0.00000 0.08652 0.08703 -0.83447 D43 -1.50815 -0.00036 0.00000 0.00700 0.00727 -1.50088 D44 2.68220 -0.00008 0.00000 0.00253 0.00265 2.68485 D45 0.65427 -0.00024 0.00000 0.00123 0.00146 0.65572 D46 -0.75658 0.00216 0.00000 0.04612 0.04672 -0.70986 D47 -2.91321 0.00222 0.00000 0.04779 0.04837 -2.86484 D48 1.33871 0.00240 0.00000 0.05272 0.05337 1.39209 D49 3.06940 -0.00114 0.00000 -0.08691 -0.08738 2.98202 D50 0.91277 -0.00108 0.00000 -0.08524 -0.08573 0.82703 D51 -1.11849 -0.00090 0.00000 -0.08030 -0.08073 -1.19922 D52 1.49805 -0.00091 0.00000 -0.03245 -0.03236 1.46569 D53 -0.65858 -0.00085 0.00000 -0.03078 -0.03071 -0.68929 D54 -2.68984 -0.00067 0.00000 -0.02585 -0.02571 -2.71555 D55 -1.06413 -0.00094 0.00000 -0.03354 -0.03135 -1.09548 D56 1.16167 0.00056 0.00000 0.00025 0.00040 1.16207 D57 3.09243 -0.00091 0.00000 -0.03191 -0.03225 3.06018 D58 2.90255 -0.00047 0.00000 -0.01187 -0.01045 2.89210 D59 -1.15483 0.00103 0.00000 0.02192 0.02130 -1.13354 D60 0.77593 -0.00044 0.00000 -0.01024 -0.01135 0.76458 D61 0.93779 -0.00107 0.00000 -0.02813 -0.02577 0.91202 D62 -3.11960 0.00043 0.00000 0.00566 0.00598 -3.11361 D63 -1.18884 -0.00103 0.00000 -0.02650 -0.02666 -1.21550 D64 0.07921 -0.00001 0.00000 -0.00762 -0.00717 0.07204 D65 2.23159 0.00010 0.00000 -0.00315 -0.00285 2.22874 D66 -2.02203 -0.00037 0.00000 -0.01566 -0.01542 -2.03745 D67 -2.09590 0.00019 0.00000 -0.00235 -0.00212 -2.09803 D68 0.05648 0.00030 0.00000 0.00213 0.00219 0.05867 D69 2.08604 -0.00017 0.00000 -0.01039 -0.01037 2.07567 D70 2.16096 0.00072 0.00000 0.00936 0.00953 2.17049 D71 -1.96985 0.00082 0.00000 0.01383 0.01385 -1.95599 D72 0.05972 0.00036 0.00000 0.00132 0.00128 0.06100 D73 -0.00378 -0.00009 0.00000 -0.00618 -0.00579 -0.00957 D74 -1.85085 0.00328 0.00000 0.07818 0.07977 -1.77108 D75 1.75922 -0.00330 0.00000 -0.09750 -0.09800 1.66122 D76 1.94448 -0.00232 0.00000 -0.08757 -0.08927 1.85520 D77 0.09740 0.00106 0.00000 -0.00321 -0.00371 0.09369 D78 -2.57571 -0.00553 0.00000 -0.17890 -0.18148 -2.75720 D79 -1.82112 0.00246 0.00000 0.08845 0.08959 -1.73153 D80 2.61499 0.00583 0.00000 0.17282 0.17515 2.79014 D81 -0.05813 -0.00076 0.00000 -0.00287 -0.00262 -0.06075 D82 -1.97564 -0.00206 0.00000 0.02135 0.02073 -1.95490 D83 1.12726 -0.00216 0.00000 0.01353 0.01309 1.14035 D84 2.55102 0.00523 0.00000 0.18547 0.18540 2.73642 D85 -0.62927 0.00513 0.00000 0.17765 0.17776 -0.45152 D86 0.02411 0.00007 0.00000 -0.00716 -0.00717 0.01694 D87 3.12700 -0.00004 0.00000 -0.01498 -0.01481 3.11219 D88 1.75359 -0.00124 0.00000 -0.01029 -0.00986 1.74374 D89 -1.29600 -0.00179 0.00000 -0.03214 -0.03175 -1.32775 D90 0.07234 0.00147 0.00000 0.01272 0.01261 0.08495 D91 -2.97725 0.00092 0.00000 -0.00912 -0.00928 -2.98653 D92 -2.61557 -0.00509 0.00000 -0.16743 -0.16740 -2.78297 D93 0.61802 -0.00563 0.00000 -0.18927 -0.18929 0.42873 D94 -0.05593 -0.00141 0.00000 -0.01704 -0.01695 -0.07288 D95 3.01608 -0.00090 0.00000 -0.00153 -0.00119 3.01489 D96 0.02005 0.00099 0.00000 0.01539 0.01533 0.03538 D97 -3.09040 0.00101 0.00000 0.02135 0.02109 -3.06930 Item Value Threshold Converged? Maximum Force 0.020365 0.000450 NO RMS Force 0.003127 0.000300 NO Maximum Displacement 0.216919 0.001800 NO RMS Displacement 0.056055 0.001200 NO Predicted change in Energy=-1.022676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854253 -2.364586 -3.011377 2 6 0 3.242013 -2.569633 -3.383271 3 6 0 2.594990 0.031260 -2.862734 4 6 0 1.475420 -0.903978 -2.767845 5 1 0 1.209468 -2.761073 -3.852672 6 1 0 1.603435 -2.986713 -2.108111 7 1 0 0.700164 -0.619252 -3.538044 8 1 0 0.980952 -0.806419 -1.763588 9 6 0 3.991051 -1.604838 -4.166127 10 1 0 5.095256 -1.741224 -3.990216 11 1 0 3.819413 -1.838495 -5.260122 12 6 0 3.595188 -0.149059 -3.917013 13 1 0 4.514346 0.455192 -3.676107 14 1 0 3.181021 0.266465 -4.881419 15 1 0 2.406337 1.069933 -2.554024 16 1 0 3.677607 -3.569222 -3.247988 17 6 0 3.607998 0.085434 -0.763817 18 1 0 2.692244 0.481772 -0.328827 19 6 0 4.199133 -1.129140 -0.455615 20 1 0 3.809543 -1.903499 0.196733 21 6 0 5.613388 -1.051109 -0.826605 22 6 0 4.691707 0.976683 -1.262272 23 8 0 5.901493 0.267419 -1.261516 24 8 0 6.545456 -1.837314 -0.903521 25 8 0 4.731653 2.121425 -1.687343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451285 0.000000 3 C 2.512144 2.730246 0.000000 4 C 1.528463 2.504797 1.461886 0.000000 5 H 1.131692 2.094809 3.270592 2.167113 0.000000 6 H 1.125096 2.117764 3.265087 2.188475 1.802669 7 H 2.157659 3.207638 2.114137 1.129290 2.223911 8 H 2.178880 3.293129 2.124840 1.123632 2.870046 9 C 2.544911 1.450776 2.514883 2.962228 3.028586 10 H 3.442501 2.118763 3.265616 3.911315 4.019746 11 H 3.032405 2.095358 3.277600 3.546698 3.105459 12 C 2.959661 2.503756 1.464383 2.526639 3.538137 13 H 3.933079 3.294564 2.127257 3.450704 4.614949 14 H 3.489958 3.208056 2.115147 2.957399 3.756505 15 H 3.508546 3.825238 1.099879 2.192864 4.218482 16 H 2.198125 1.098736 3.779411 3.490514 2.666544 17 C 3.758956 3.747648 2.331216 3.089167 4.837000 18 H 4.000007 4.352349 2.575481 3.057740 5.013198 19 C 3.681944 3.400334 3.116733 3.579906 4.810541 20 H 3.785199 3.685410 3.818215 3.903318 4.888098 21 C 4.541977 3.803403 3.798430 4.573056 5.610309 22 C 4.719597 4.379110 2.802057 4.018474 5.727737 23 O 5.135136 4.429847 3.681390 4.819888 6.156375 24 O 5.169958 4.195019 4.789182 5.481978 6.166327 25 O 5.491520 5.205884 3.211800 4.574232 6.397907 6 7 8 9 10 6 H 0.000000 7 H 2.909550 0.000000 8 H 2.293439 1.806258 0.000000 9 C 3.441761 3.492250 3.933238 0.000000 10 H 4.157689 4.558522 4.770664 1.126417 0.000000 11 H 4.020464 3.765876 4.620367 1.131760 1.802747 12 C 3.910433 2.957341 3.450159 1.529070 2.188733 13 H 4.772706 3.965032 4.211207 2.181210 2.293549 14 H 4.556664 2.956993 3.963869 2.160917 2.913649 15 H 4.159311 2.594738 2.485399 3.502084 4.146751 16 H 2.437381 4.201384 4.136239 2.190897 2.429446 17 C 3.906851 4.080247 2.948951 3.818305 3.994780 18 H 4.047437 3.934426 2.578080 4.556940 4.911410 19 C 3.594297 4.690857 3.488787 3.746663 3.697444 20 H 3.369357 5.026538 3.612114 4.376835 4.382914 21 C 4.633416 5.628337 4.732576 3.753798 3.279201 22 C 5.095231 4.864006 4.147345 3.948106 3.871892 23 O 5.457051 5.746529 5.061318 3.948658 3.482883 24 O 5.214953 6.526242 5.724174 4.150136 3.411744 25 O 6.004653 5.214337 4.758765 4.536286 4.511706 11 12 13 14 15 11 H 0.000000 12 C 2.169887 0.000000 13 H 2.872810 1.126058 0.000000 14 H 2.231998 1.128837 1.807250 0.000000 15 H 4.216480 2.181066 2.465903 2.581175 0.000000 16 H 2.657858 3.485958 4.132714 4.198475 4.859987 17 C 4.895197 3.161929 3.072396 4.143637 2.370246 18 H 5.565233 3.753443 3.811174 4.583815 2.319306 19 C 4.871412 3.647820 3.602921 4.751001 3.528933 20 H 5.457251 4.477378 4.589015 5.558004 4.286835 21 C 4.847102 3.799664 3.405363 4.908557 4.215208 22 C 4.966782 3.085012 2.475885 3.985575 2.626830 23 O 4.975819 3.541774 2.791001 4.528208 3.811919 24 O 5.139191 4.542623 4.131371 5.618628 5.320578 25 O 5.410905 3.379065 2.603601 4.005928 2.695156 16 17 18 19 20 16 H 0.000000 17 C 4.419554 0.000000 18 H 5.089498 1.088533 0.000000 19 C 3.744774 1.385504 2.209486 0.000000 20 H 3.828595 2.217912 2.685905 1.084882 0.000000 21 C 3.993900 2.305919 3.336253 1.464185 2.242242 22 C 5.063271 1.489029 2.261439 2.308207 3.346993 23 O 4.859172 2.353921 3.348901 2.344757 3.348975 24 O 4.089081 3.513565 4.533836 2.491458 2.949604 25 O 5.994171 2.502151 2.948426 3.516661 4.538727 21 22 23 24 25 21 C 0.000000 22 C 2.269635 0.000000 23 O 1.417981 1.402369 0.000000 24 O 1.221796 3.388756 2.229966 0.000000 25 O 3.403424 1.221766 2.233202 4.424463 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.691508 0.624838 -0.719292 2 6 0 -1.964613 1.341624 0.312245 3 6 0 -1.140364 -1.235485 -0.052947 4 6 0 -2.267361 -0.833316 -0.892739 5 1 0 -3.789016 0.642975 -0.443842 6 1 0 -2.607889 1.172775 -1.698380 7 1 0 -3.157119 -1.480415 -0.638001 8 1 0 -2.027112 -1.028870 -1.972826 9 6 0 -1.483743 0.696814 1.519613 10 1 0 -0.629946 1.287264 1.956892 11 1 0 -2.314224 0.736076 2.287494 12 6 0 -1.070783 -0.763368 1.331495 13 1 0 -0.029618 -0.914947 1.732752 14 1 0 -1.754991 -1.400406 1.964199 15 1 0 -0.703539 -2.226745 -0.243532 16 1 0 -1.956260 2.439831 0.279189 17 6 0 0.800776 -0.674195 -1.215485 18 1 0 0.528499 -1.366433 -2.010203 19 6 0 0.936975 0.698961 -1.340038 20 1 0 0.719288 1.304990 -2.213142 21 6 0 1.793147 1.169504 -0.249442 22 6 0 1.657806 -1.089028 -0.070662 23 8 0 2.269048 0.048313 0.476587 24 8 0 2.127880 2.256236 0.197493 25 8 0 1.890565 -2.152571 0.483785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1627043 0.6765619 0.5689060 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 475.6928491659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001166 -0.003701 0.003029 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.152673558654E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0003 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 0.001294540 -0.000415920 0.003093465 2 6 -0.002511019 -0.002222989 -0.007692708 3 6 0.000092672 0.007108395 0.002563960 4 6 0.000122159 -0.000188087 0.003051541 5 1 -0.000448372 0.000270730 0.000117531 6 1 -0.000149111 -0.000404443 -0.000044752 7 1 0.000018184 -0.000430987 -0.000078825 8 1 -0.000503659 0.000318757 0.000035792 9 6 0.001667373 0.000921469 0.002683965 10 1 0.000075180 -0.000326894 -0.000212327 11 1 0.000149059 0.000649769 -0.000123583 12 6 0.001534876 -0.001029467 0.001590134 13 1 -0.000152689 0.000464125 -0.000871947 14 1 0.000102269 -0.000555993 -0.000120048 15 1 0.001061909 0.000398734 0.002791291 16 1 0.003130480 0.001486703 0.007993780 17 6 0.000963222 -0.009473531 0.001753715 18 1 -0.004767648 -0.000121775 -0.005296892 19 6 -0.006628875 0.009640837 0.005990634 20 1 -0.002679569 -0.005913700 -0.005973277 21 6 0.004953401 -0.005009564 -0.007633824 22 6 -0.000126663 0.003341546 -0.006096732 23 8 0.000662756 0.000314562 -0.001610065 24 8 0.001897913 -0.000905568 0.002701018 25 8 0.000241613 0.002083288 0.001388153 ------------------------------------------------------------------- Cartesian Forces: Max 0.009640837 RMS 0.003317934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008441852 RMS 0.001553131 Search for a saddle point. Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02603 0.00101 0.00294 0.00360 0.00486 Eigenvalues --- 0.00879 0.01145 0.01309 0.01599 0.01915 Eigenvalues --- 0.02103 0.02368 0.02573 0.02781 0.02943 Eigenvalues --- 0.03255 0.03448 0.03533 0.03663 0.03684 Eigenvalues --- 0.03717 0.03873 0.03978 0.04126 0.04349 Eigenvalues --- 0.04789 0.05088 0.05439 0.05875 0.06376 Eigenvalues --- 0.06761 0.06825 0.07269 0.08147 0.08403 Eigenvalues --- 0.08508 0.09189 0.10747 0.11459 0.14648 Eigenvalues --- 0.17618 0.18704 0.18945 0.23387 0.27083 Eigenvalues --- 0.29971 0.31873 0.32195 0.32299 0.32336 Eigenvalues --- 0.32599 0.32745 0.33537 0.33665 0.34187 Eigenvalues --- 0.34417 0.34817 0.36511 0.39273 0.40883 Eigenvalues --- 0.41897 0.45560 0.55016 0.55825 0.62513 Eigenvalues --- 1.07828 1.19140 1.43373 1.49784 Eigenvectors required to have negative eigenvalues: R11 R7 D80 D78 D42 1 0.71553 0.51606 0.10056 -0.10053 0.09172 A18 D50 D41 D51 D93 1 -0.09165 -0.09106 0.09047 -0.08800 -0.08626 RFO step: Lambda0=1.064916206D-03 Lambda=-1.07453104D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.05281871 RMS(Int)= 0.00216517 Iteration 2 RMS(Cart)= 0.00190337 RMS(Int)= 0.00089230 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00089229 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74253 0.00100 0.00000 -0.00001 -0.00037 2.74216 R2 2.88838 0.00187 0.00000 0.00812 0.00781 2.89619 R3 2.13859 0.00007 0.00000 -0.00130 -0.00130 2.13729 R4 2.12612 0.00022 0.00000 0.00057 0.00057 2.12670 R5 2.74157 0.00117 0.00000 -0.00335 -0.00325 2.73832 R6 2.07631 0.00087 0.00000 -0.00284 -0.00284 2.07347 R7 6.42570 -0.00796 0.00000 -0.17378 -0.17396 6.25174 R8 2.76256 0.00131 0.00000 -0.00443 -0.00432 2.75824 R9 2.76728 0.00128 0.00000 -0.00651 -0.00624 2.76104 R10 2.07847 0.00098 0.00000 -0.00293 -0.00293 2.07554 R11 4.40536 -0.00844 0.00000 0.06728 0.06742 4.47278 R12 2.13405 -0.00007 0.00000 0.00064 0.00064 2.13469 R13 2.12336 0.00028 0.00000 0.00106 0.00106 2.12442 R14 2.12862 0.00008 0.00000 0.00001 0.00001 2.12863 R15 2.13872 -0.00004 0.00000 -0.00131 -0.00131 2.13740 R16 2.88952 0.00145 0.00000 0.00644 0.00687 2.89640 R17 2.12794 -0.00006 0.00000 -0.00030 -0.00030 2.12764 R18 2.13319 -0.00014 0.00000 0.00076 0.00076 2.13395 R19 2.05703 0.00185 0.00000 0.00331 0.00331 2.06034 R20 2.61822 -0.00300 0.00000 -0.04911 -0.04834 2.56989 R21 2.81386 0.00500 0.00000 0.00241 0.00268 2.81654 R22 2.05013 0.00159 0.00000 0.00379 0.00379 2.05392 R23 2.76691 0.00708 0.00000 0.01185 0.01211 2.77901 R24 2.67960 0.00234 0.00000 -0.00010 -0.00078 2.67882 R25 2.30886 0.00186 0.00000 -0.00179 -0.00179 2.30706 R26 2.65009 0.00238 0.00000 0.01609 0.01542 2.66552 R27 2.30880 0.00148 0.00000 -0.00159 -0.00159 2.30722 A1 1.99637 0.00019 0.00000 0.00345 0.00363 2.00000 A2 1.88054 0.00028 0.00000 0.01265 0.01257 1.89312 A3 1.91854 -0.00012 0.00000 -0.00393 -0.00394 1.91460 A4 1.88812 -0.00004 0.00000 -0.00796 -0.00804 1.88008 A5 1.92329 -0.00024 0.00000 -0.00218 -0.00225 1.92104 A6 1.85051 -0.00008 0.00000 -0.00216 -0.00215 1.84837 A7 2.13888 0.00041 0.00000 0.00307 0.00226 2.14115 A8 2.06699 -0.00029 0.00000 0.00010 -0.00400 2.06300 A9 1.55947 -0.00121 0.00000 -0.02409 -0.02428 1.53519 A10 2.05642 0.00058 0.00000 0.01830 0.01766 2.07409 A11 1.60835 -0.00033 0.00000 0.02703 0.02705 1.63540 A12 1.73940 -0.00166 0.00000 -0.10419 -0.10397 1.63543 A13 2.08407 0.00061 0.00000 0.00867 0.00723 2.09131 A14 2.04269 -0.00013 0.00000 0.01399 0.01125 2.05394 A15 1.86420 -0.00168 0.00000 -0.06766 -0.06717 1.79703 A16 2.02140 0.00049 0.00000 0.02928 0.02831 2.04971 A17 1.93293 -0.00037 0.00000 0.00415 0.00313 1.93606 A18 1.36932 0.00040 0.00000 -0.02397 -0.02323 1.34609 A19 1.99456 -0.00015 0.00000 0.00367 0.00437 1.99892 A20 1.87803 -0.00011 0.00000 -0.00483 -0.00507 1.87296 A21 1.91181 0.00009 0.00000 -0.00102 -0.00122 1.91059 A22 1.89672 0.00030 0.00000 0.00317 0.00302 1.89974 A23 1.91716 0.00000 0.00000 0.00177 0.00152 1.91868 A24 1.86040 -0.00012 0.00000 -0.00335 -0.00326 1.85713 A25 1.91913 -0.00005 0.00000 -0.00263 -0.00256 1.91657 A26 1.88179 0.00022 0.00000 0.01201 0.01186 1.89366 A27 1.99497 0.00023 0.00000 0.00326 0.00345 1.99842 A28 1.84900 -0.00006 0.00000 -0.00191 -0.00191 1.84709 A29 1.92157 -0.00026 0.00000 -0.00168 -0.00194 1.91962 A30 1.89102 -0.00009 0.00000 -0.00926 -0.00916 1.88186 A31 1.99474 -0.00006 0.00000 0.00506 0.00538 2.00011 A32 1.91497 0.00013 0.00000 0.00720 0.00699 1.92197 A33 1.89563 0.00034 0.00000 0.00175 0.00178 1.89742 A34 1.91178 -0.00016 0.00000 -0.00375 -0.00398 1.90780 A35 1.88205 -0.00005 0.00000 -0.00473 -0.00475 1.87730 A36 1.85953 -0.00020 0.00000 -0.00654 -0.00652 1.85300 A37 1.57348 -0.00234 0.00000 -0.09127 -0.09019 1.48329 A38 1.94476 0.00150 0.00000 -0.01056 -0.01042 1.93435 A39 1.59957 -0.00159 0.00000 -0.00838 -0.00839 1.59118 A40 2.20090 0.00061 0.00000 0.04607 0.04304 2.24393 A41 2.12717 -0.00033 0.00000 -0.00181 -0.00578 2.12139 A42 1.86361 0.00084 0.00000 0.00806 0.00743 1.87104 A43 1.63058 0.00040 0.00000 0.03710 0.03703 1.66762 A44 1.68531 -0.00216 0.00000 -0.12450 -0.12405 1.56126 A45 1.64717 -0.00144 0.00000 -0.01362 -0.01464 1.63253 A46 2.22214 0.00061 0.00000 0.03271 0.03112 2.25327 A47 1.88497 0.00075 0.00000 0.01529 0.01498 1.89995 A48 2.13798 -0.00036 0.00000 -0.01400 -0.01980 2.11818 A49 1.90024 -0.00159 0.00000 -0.01436 -0.01381 1.88643 A50 2.37245 0.00041 0.00000 -0.00226 -0.00271 2.36975 A51 2.00870 0.00122 0.00000 0.01815 0.01773 2.02643 A52 1.90175 -0.00073 0.00000 -0.01072 -0.01007 1.89168 A53 2.34769 0.00024 0.00000 0.00760 0.00721 2.35491 A54 2.03293 0.00050 0.00000 0.00374 0.00337 2.03630 A55 1.87044 0.00068 0.00000 0.00257 0.00228 1.87272 D1 -0.57646 0.00106 0.00000 0.01528 0.01516 -0.56130 D2 2.78822 -0.00267 0.00000 -0.10006 -0.09974 2.68849 D3 1.03166 -0.00009 0.00000 0.03200 0.03177 1.06343 D4 1.52346 0.00133 0.00000 0.01638 0.01630 1.53975 D5 -1.39505 -0.00240 0.00000 -0.09895 -0.09860 -1.49365 D6 3.13158 0.00018 0.00000 0.03311 0.03290 -3.11871 D7 -2.75070 0.00133 0.00000 0.01872 0.01859 -2.73211 D8 0.61398 -0.00240 0.00000 -0.09661 -0.09631 0.51768 D9 -1.14257 0.00018 0.00000 0.03545 0.03520 -1.10738 D10 -0.06801 0.00009 0.00000 0.01028 0.01020 -0.05781 D11 2.03986 0.00030 0.00000 0.01320 0.01318 2.05304 D12 -2.22748 0.00014 0.00000 0.00607 0.00597 -2.22152 D13 -2.16370 -0.00036 0.00000 -0.00234 -0.00236 -2.16607 D14 -0.05583 -0.00015 0.00000 0.00058 0.00062 -0.05521 D15 1.96001 -0.00031 0.00000 -0.00655 -0.00660 1.95341 D16 2.10371 -0.00011 0.00000 0.00590 0.00588 2.10958 D17 -2.07161 0.00010 0.00000 0.00882 0.00886 -2.06275 D18 -0.05577 -0.00006 0.00000 0.00170 0.00164 -0.05412 D19 2.74503 -0.00137 0.00000 -0.02265 -0.02276 2.72226 D20 -1.52993 -0.00134 0.00000 -0.01967 -0.01983 -1.54975 D21 0.57366 -0.00116 0.00000 -0.02077 -0.02073 0.55294 D22 -0.61838 0.00224 0.00000 0.08984 0.09020 -0.52817 D23 1.38985 0.00227 0.00000 0.09282 0.09314 1.48299 D24 -2.78974 0.00245 0.00000 0.09172 0.09224 -2.69750 D25 1.16369 0.00026 0.00000 -0.01145 -0.01134 1.15235 D26 -3.11126 0.00028 0.00000 -0.00847 -0.00841 -3.11967 D27 -1.00767 0.00047 0.00000 -0.00957 -0.00931 -1.01698 D28 -1.07579 -0.00049 0.00000 -0.01142 -0.01035 -1.08614 D29 1.16150 -0.00015 0.00000 0.00839 0.00830 1.16980 D30 -2.96711 -0.00115 0.00000 -0.02934 -0.02759 -2.99471 D31 1.06308 -0.00012 0.00000 -0.00897 -0.00906 1.05402 D32 -2.98282 0.00021 0.00000 0.01084 0.00959 -2.97323 D33 -0.82824 -0.00079 0.00000 -0.02689 -0.02631 -0.85455 D34 3.13477 0.00017 0.00000 0.00138 0.00044 3.13520 D35 -0.91113 0.00051 0.00000 0.02119 0.01909 -0.89205 D36 1.24344 -0.00050 0.00000 -0.01654 -0.01681 1.22664 D37 0.70735 -0.00095 0.00000 -0.02948 -0.02949 0.67785 D38 -1.39012 -0.00092 0.00000 -0.02799 -0.02805 -1.41817 D39 2.86395 -0.00095 0.00000 -0.02675 -0.02670 2.83724 D40 -2.99107 0.00104 0.00000 0.07741 0.07754 -2.91353 D41 1.19465 0.00106 0.00000 0.07890 0.07898 1.27363 D42 -0.83447 0.00104 0.00000 0.08014 0.08033 -0.75414 D43 -1.50088 0.00064 0.00000 0.02045 0.02025 -1.48062 D44 2.68485 0.00066 0.00000 0.02194 0.02169 2.70654 D45 0.65572 0.00064 0.00000 0.02318 0.02304 0.67877 D46 -0.70986 0.00080 0.00000 0.02335 0.02346 -0.68640 D47 -2.86484 0.00096 0.00000 0.01900 0.01926 -2.84558 D48 1.39209 0.00093 0.00000 0.02188 0.02221 1.41429 D49 2.98202 -0.00097 0.00000 -0.07768 -0.07810 2.90392 D50 0.82703 -0.00081 0.00000 -0.08203 -0.08230 0.74474 D51 -1.19922 -0.00083 0.00000 -0.07915 -0.07935 -1.27857 D52 1.46569 -0.00143 0.00000 -0.06200 -0.06227 1.40342 D53 -0.68929 -0.00127 0.00000 -0.06634 -0.06647 -0.75576 D54 -2.71555 -0.00130 0.00000 -0.06346 -0.06353 -2.77907 D55 -1.09548 -0.00018 0.00000 -0.00856 -0.00879 -1.10427 D56 1.16207 -0.00020 0.00000 -0.00680 -0.00595 1.15612 D57 3.06018 0.00027 0.00000 -0.00332 -0.00305 3.05713 D58 2.89210 0.00060 0.00000 0.02945 0.02879 2.92089 D59 -1.13354 0.00057 0.00000 0.03120 0.03163 -1.10191 D60 0.76458 0.00105 0.00000 0.03468 0.03453 0.79911 D61 0.91202 -0.00008 0.00000 0.00611 0.00608 0.91811 D62 -3.11361 -0.00010 0.00000 0.00787 0.00892 -3.10469 D63 -1.21550 0.00037 0.00000 0.01134 0.01183 -1.20367 D64 0.07204 0.00015 0.00000 0.00028 0.00052 0.07256 D65 2.22874 0.00015 0.00000 0.01050 0.01055 2.23929 D66 -2.03745 -0.00021 0.00000 -0.00181 -0.00179 -2.03924 D67 -2.09803 0.00025 0.00000 0.00266 0.00288 -2.09514 D68 0.05867 0.00025 0.00000 0.01288 0.01291 0.07158 D69 2.07567 -0.00011 0.00000 0.00057 0.00058 2.07624 D70 2.17049 0.00051 0.00000 0.01106 0.01128 2.18178 D71 -1.95599 0.00051 0.00000 0.02129 0.02131 -1.93468 D72 0.06100 0.00015 0.00000 0.00897 0.00898 0.06998 D73 -0.00957 -0.00009 0.00000 -0.00670 -0.00636 -0.01593 D74 -1.77108 0.00223 0.00000 0.11593 0.11772 -1.65336 D75 1.66122 -0.00141 0.00000 -0.00732 -0.00751 1.65371 D76 1.85520 -0.00164 0.00000 -0.11373 -0.11551 1.73969 D77 0.09369 0.00068 0.00000 0.00891 0.00857 0.10226 D78 -2.75720 -0.00296 0.00000 -0.11435 -0.11666 -2.87386 D79 -1.73153 0.00080 0.00000 0.00309 0.00372 -1.72781 D80 2.79014 0.00312 0.00000 0.12572 0.12780 2.91794 D81 -0.06075 -0.00052 0.00000 0.00247 0.00257 -0.05818 D82 -1.95490 -0.00088 0.00000 0.01669 0.01682 -1.93808 D83 1.14035 -0.00056 0.00000 0.03439 0.03481 1.17516 D84 2.73642 0.00288 0.00000 0.12953 0.12807 2.86448 D85 -0.45152 0.00320 0.00000 0.14723 0.14606 -0.30546 D86 0.01694 0.00029 0.00000 0.00397 0.00409 0.02104 D87 3.11219 0.00061 0.00000 0.02167 0.02208 3.13428 D88 1.74374 0.00060 0.00000 0.02763 0.02690 1.77064 D89 -1.32775 -0.00022 0.00000 -0.00288 -0.00366 -1.33141 D90 0.08495 0.00057 0.00000 -0.00866 -0.00889 0.07606 D91 -2.98653 -0.00024 0.00000 -0.03917 -0.03945 -3.02598 D92 -2.78297 -0.00303 0.00000 -0.13381 -0.13229 -2.91526 D93 0.42873 -0.00385 0.00000 -0.16432 -0.16285 0.26587 D94 -0.07288 -0.00034 0.00000 0.01182 0.01206 -0.06082 D95 3.01489 0.00028 0.00000 0.03465 0.03517 3.05006 D96 0.03538 0.00016 0.00000 -0.00893 -0.00923 0.02614 D97 -3.06930 -0.00010 0.00000 -0.02323 -0.02368 -3.09299 Item Value Threshold Converged? Maximum Force 0.008442 0.000450 NO RMS Force 0.001553 0.000300 NO Maximum Displacement 0.300664 0.001800 NO RMS Displacement 0.052822 0.001200 NO Predicted change in Energy=-6.420634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888012 -2.349471 -2.964539 2 6 0 3.270653 -2.549905 -3.356700 3 6 0 2.586614 0.068183 -2.904384 4 6 0 1.491255 -0.884426 -2.752219 5 1 0 1.221066 -2.772918 -3.773890 6 1 0 1.666055 -2.947868 -2.037620 7 1 0 0.688039 -0.640732 -3.508206 8 1 0 1.019382 -0.767151 -1.738614 9 6 0 4.001635 -1.593460 -4.163320 10 1 0 5.107581 -1.708132 -3.982881 11 1 0 3.839194 -1.845394 -5.253940 12 6 0 3.584930 -0.133712 -3.951936 13 1 0 4.499653 0.487643 -3.740155 14 1 0 3.166218 0.246073 -4.929497 15 1 0 2.421399 1.095927 -2.553988 16 1 0 3.744468 -3.509439 -3.114380 17 6 0 3.595240 0.063926 -0.763162 18 1 0 2.638828 0.456738 -0.417188 19 6 0 4.161775 -1.143576 -0.497882 20 1 0 3.745947 -1.993069 0.037628 21 6 0 5.585479 -1.091062 -0.862501 22 6 0 4.682107 0.965596 -1.239759 23 8 0 5.887375 0.233377 -1.267743 24 8 0 6.502995 -1.894070 -0.924204 25 8 0 4.737626 2.126950 -1.612362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451089 0.000000 3 C 2.517283 2.743517 0.000000 4 C 1.532597 2.511070 1.459599 0.000000 5 H 1.131006 2.103470 3.269957 2.164074 0.000000 6 H 1.125399 2.114966 3.270363 2.190662 1.800905 7 H 2.157614 3.215243 2.114651 1.129628 2.213803 8 H 2.182005 3.296154 2.124387 1.124194 2.864634 9 C 2.544804 1.449054 2.519576 2.965796 3.045380 10 H 3.437144 2.115418 3.267067 3.907791 4.035151 11 H 3.050010 2.102164 3.278894 3.562988 3.147291 12 C 2.960417 2.508200 1.461082 2.527126 3.547529 13 H 3.933378 3.299118 2.129361 3.450949 4.624016 14 H 3.497387 3.209687 2.113923 2.970533 3.772711 15 H 3.510529 3.828533 1.098330 2.196875 4.230475 16 H 2.194175 1.097235 3.766179 3.478336 2.710161 17 C 3.685807 3.696473 2.366892 3.046716 4.769578 18 H 3.863615 4.252038 2.517905 2.927117 4.869104 19 C 3.564909 3.308278 3.121017 3.504407 4.694119 20 H 3.548514 3.472382 3.774685 3.754460 4.637980 21 C 4.435472 3.702387 3.808717 4.514022 5.509348 22 C 4.665993 4.339630 2.822661 3.986433 5.690088 23 O 5.054218 4.354037 3.687941 4.772737 6.090404 24 O 5.066401 4.098194 4.807244 5.429416 6.065629 25 O 5.476041 5.202663 3.245719 4.572371 6.406801 6 7 8 9 10 6 H 0.000000 7 H 2.905515 0.000000 8 H 2.294149 1.804779 0.000000 9 C 3.436271 3.509528 3.931389 0.000000 10 H 4.143077 4.571325 4.757683 1.126421 0.000000 11 H 4.035182 3.798497 4.633731 1.131066 1.800899 12 C 3.907194 2.974213 3.447038 1.532708 2.190485 13 H 4.767666 3.981888 4.206300 2.181302 2.291270 14 H 4.562313 2.991298 3.977092 2.160748 2.912712 15 H 4.146017 2.632689 2.470130 3.509971 4.137638 16 H 2.407192 4.210265 4.103531 2.199405 2.420140 17 C 3.796960 4.060004 2.877019 3.804361 3.974161 18 H 3.894025 3.816334 2.422122 4.482639 4.847222 19 C 3.443092 4.624039 3.399374 3.696414 3.654927 20 H 3.089377 4.873659 3.477365 4.227650 4.254377 21 C 4.493385 5.584574 4.660657 3.695452 3.216509 22 C 5.004833 4.866078 4.082501 3.944492 3.854162 23 O 5.341589 5.728598 4.992006 3.908671 3.427755 24 O 5.074069 6.485494 5.657139 4.103540 3.367084 25 O 5.947199 5.258653 4.713501 4.570615 4.523724 11 12 13 14 15 11 H 0.000000 12 C 2.165577 0.000000 13 H 2.858463 1.125900 0.000000 14 H 2.220899 1.129240 1.803036 0.000000 15 H 4.236891 2.195466 2.469036 2.630599 0.000000 16 H 2.712145 3.481736 4.115648 4.211044 4.824307 17 C 4.885909 3.194910 3.140062 4.192325 2.376971 18 H 5.489522 3.706505 3.808639 4.547906 2.240927 19 C 4.818370 3.644594 3.645184 4.749892 3.503120 20 H 5.294449 4.404515 4.581882 5.479249 4.244148 21 C 4.785735 3.803067 3.457198 4.917439 4.201839 22 C 4.972505 3.125408 2.552196 4.053369 2.618202 23 O 4.940252 3.555404 2.846619 4.562159 3.796236 24 O 5.083780 4.558632 4.197084 5.635305 5.315610 25 O 5.463313 3.451507 2.696565 4.124367 2.704547 16 17 18 19 20 16 H 0.000000 17 C 4.280121 0.000000 18 H 4.922178 1.090285 0.000000 19 C 3.552115 1.359925 2.210629 0.000000 20 H 3.497790 2.212511 2.726559 1.086886 0.000000 21 C 3.782701 2.303240 3.358085 1.470591 2.237794 22 C 4.941589 1.490447 2.260652 2.295589 3.355862 23 O 4.691566 2.353125 3.365470 2.338029 3.353620 24 O 3.875018 3.509234 4.551390 2.495257 2.921683 25 O 5.917035 2.506442 2.936495 3.502857 4.547576 21 22 23 24 25 21 C 0.000000 22 C 2.277772 0.000000 23 O 1.417569 1.410531 0.000000 24 O 1.220846 3.404835 2.241214 0.000000 25 O 3.411268 1.220926 2.241942 4.445076 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.626630 0.633271 -0.740161 2 6 0 -1.913720 1.341425 0.306709 3 6 0 -1.154930 -1.275502 -0.013942 4 6 0 -2.235257 -0.840526 -0.893782 5 1 0 -3.733300 0.673412 -0.510282 6 1 0 -2.495388 1.171772 -1.719608 7 1 0 -3.155680 -1.457428 -0.673979 8 1 0 -1.963460 -1.046321 -1.965037 9 6 0 -1.467604 0.695178 1.524536 10 1 0 -0.601076 1.265221 1.963860 11 1 0 -2.298304 0.758669 2.289531 12 6 0 -1.093376 -0.781994 1.359893 13 1 0 -0.066798 -0.955959 1.788290 14 1 0 -1.805477 -1.386643 1.994317 15 1 0 -0.684007 -2.245039 -0.225032 16 1 0 -1.798426 2.428434 0.211614 17 6 0 0.789044 -0.666375 -1.218979 18 1 0 0.435498 -1.380487 -1.963137 19 6 0 0.890019 0.685847 -1.322392 20 1 0 0.562396 1.338142 -2.127685 21 6 0 1.745474 1.183222 -0.234527 22 6 0 1.660586 -1.088107 -0.085847 23 8 0 2.245380 0.064721 0.478602 24 8 0 2.073694 2.280427 0.188412 25 8 0 1.936224 -2.155450 0.438999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1518831 0.6909183 0.5764832 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 476.6206076266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000454 -0.000661 -0.002077 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.948848453061E-02 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0002 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 0.000809105 -0.001353022 0.000850839 2 6 -0.002837234 0.001629532 -0.000770658 3 6 -0.001080574 0.001388101 -0.001339965 4 6 0.000062815 0.001112836 0.001267017 5 1 -0.000106219 0.000646118 -0.000147355 6 1 -0.000255430 -0.000235241 -0.000159165 7 1 0.000365532 -0.000787461 -0.000319378 8 1 -0.000482040 0.000391717 -0.000189208 9 6 0.001313123 -0.000765768 0.000555582 10 1 0.000072212 -0.000300448 -0.000262089 11 1 -0.000333901 0.000638351 -0.000040998 12 6 0.000110046 0.000897344 0.001608420 13 1 -0.000432645 0.000797454 0.000316791 14 1 -0.000287200 -0.001153545 -0.000197485 15 1 0.002103755 0.000236730 0.001735378 16 1 0.003136020 0.001608029 0.005207653 17 6 -0.007292220 0.011079022 -0.000752304 18 1 -0.002142025 -0.001038095 -0.002110376 19 6 -0.000312976 -0.016228958 0.007606276 20 1 -0.002492236 -0.002801669 -0.003663407 21 6 0.004552134 0.001272761 -0.005265936 22 6 0.005140530 0.001233221 -0.004815519 23 8 -0.000843078 0.001499532 -0.001803229 24 8 0.000712034 0.000837440 0.001330981 25 8 0.000520471 -0.000603983 0.001358137 ------------------------------------------------------------------- Cartesian Forces: Max 0.016228958 RMS 0.003116699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011964981 RMS 0.001490530 Search for a saddle point. Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02415 -0.00331 0.00103 0.00296 0.00404 Eigenvalues --- 0.01047 0.01267 0.01327 0.01602 0.01934 Eigenvalues --- 0.02081 0.02334 0.02504 0.02689 0.03053 Eigenvalues --- 0.03198 0.03410 0.03502 0.03593 0.03662 Eigenvalues --- 0.03691 0.03874 0.03958 0.04054 0.04324 Eigenvalues --- 0.04732 0.05101 0.05416 0.05770 0.06351 Eigenvalues --- 0.06755 0.06820 0.07254 0.08143 0.08391 Eigenvalues --- 0.08490 0.09182 0.10733 0.11406 0.14474 Eigenvalues --- 0.17570 0.18824 0.19033 0.23495 0.27047 Eigenvalues --- 0.29970 0.31864 0.32193 0.32299 0.32327 Eigenvalues --- 0.32598 0.32745 0.33537 0.33664 0.34181 Eigenvalues --- 0.34405 0.34809 0.36507 0.39258 0.40916 Eigenvalues --- 0.41958 0.45501 0.55013 0.55814 0.62557 Eigenvalues --- 1.07849 1.19173 1.43384 1.49797 Eigenvectors required to have negative eigenvalues: R11 R7 A18 D78 D80 1 0.71805 0.55751 -0.08885 -0.08818 0.08688 D42 D41 D50 A38 D51 1 0.07952 0.07942 -0.07866 -0.07748 -0.07703 RFO step: Lambda0=8.588764978D-04 Lambda=-1.18954691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.05231236 RMS(Int)= 0.00126114 Iteration 2 RMS(Cart)= 0.00138645 RMS(Int)= 0.00045773 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00045773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74216 0.00041 0.00000 -0.00482 -0.00496 2.73720 R2 2.89619 0.00215 0.00000 -0.00108 -0.00117 2.89502 R3 2.13729 -0.00007 0.00000 -0.00143 -0.00143 2.13586 R4 2.12670 0.00004 0.00000 -0.00098 -0.00098 2.12572 R5 2.73832 0.00033 0.00000 -0.00181 -0.00171 2.73660 R6 2.07347 0.00110 0.00000 0.00100 0.00100 2.07448 R7 6.25174 -0.00659 0.00000 -0.19755 -0.19772 6.05402 R8 2.75824 0.00060 0.00000 -0.00746 -0.00740 2.75084 R9 2.76104 -0.00153 0.00000 -0.01142 -0.01130 2.74974 R10 2.07554 0.00046 0.00000 -0.00258 -0.00258 2.07297 R11 4.47278 -0.00320 0.00000 0.13724 0.13735 4.61013 R12 2.13469 -0.00022 0.00000 0.00018 0.00018 2.13487 R13 2.12442 0.00007 0.00000 -0.00011 -0.00011 2.12430 R14 2.12863 0.00006 0.00000 -0.00038 -0.00038 2.12825 R15 2.13740 -0.00005 0.00000 -0.00186 -0.00186 2.13554 R16 2.89640 0.00052 0.00000 0.00246 0.00272 2.89911 R17 2.12764 0.00015 0.00000 0.00044 0.00044 2.12808 R18 2.13395 -0.00011 0.00000 0.00054 0.00054 2.13449 R19 2.06034 0.00084 0.00000 -0.00596 -0.00596 2.05438 R20 2.56989 0.01196 0.00000 0.05224 0.05271 2.62259 R21 2.81654 0.00522 0.00000 -0.00597 -0.00562 2.81091 R22 2.05392 0.00134 0.00000 -0.00441 -0.00441 2.04951 R23 2.77901 0.00649 0.00000 0.00641 0.00640 2.78542 R24 2.67882 0.00171 0.00000 -0.01595 -0.01652 2.66230 R25 2.30706 -0.00008 0.00000 -0.00017 -0.00017 2.30689 R26 2.66552 -0.00071 0.00000 -0.00945 -0.00981 2.65571 R27 2.30722 -0.00097 0.00000 -0.00010 -0.00010 2.30711 A1 2.00000 -0.00026 0.00000 -0.00718 -0.00679 1.99321 A2 1.89312 0.00032 0.00000 0.00776 0.00761 1.90073 A3 1.91460 0.00009 0.00000 0.00364 0.00352 1.91812 A4 1.88008 -0.00051 0.00000 -0.00346 -0.00353 1.87655 A5 1.92104 0.00036 0.00000 -0.00110 -0.00123 1.91980 A6 1.84837 0.00000 0.00000 0.00096 0.00099 1.84936 A7 2.14115 -0.00018 0.00000 0.00976 0.00882 2.14997 A8 2.06300 0.00077 0.00000 0.00733 0.00688 2.06988 A9 1.53519 0.00049 0.00000 0.02259 0.02251 1.55770 A10 2.07409 -0.00044 0.00000 -0.01232 -0.01210 2.06199 A11 1.63540 0.00072 0.00000 0.03342 0.03323 1.66863 A12 1.63543 -0.00260 0.00000 -0.10335 -0.10349 1.53194 A13 2.09131 0.00015 0.00000 0.01386 0.01278 2.10409 A14 2.05394 0.00074 0.00000 0.01845 0.01736 2.07130 A15 1.79703 -0.00062 0.00000 -0.02793 -0.02734 1.76969 A16 2.04971 -0.00051 0.00000 -0.00016 -0.00106 2.04864 A17 1.93606 -0.00010 0.00000 -0.02048 -0.02047 1.91558 A18 1.34609 -0.00004 0.00000 -0.02157 -0.02153 1.32456 A19 1.99892 -0.00005 0.00000 -0.00353 -0.00293 1.99599 A20 1.87296 -0.00044 0.00000 -0.00101 -0.00119 1.87177 A21 1.91059 0.00020 0.00000 -0.00140 -0.00158 1.90901 A22 1.89974 0.00017 0.00000 0.00102 0.00087 1.90061 A23 1.91868 0.00011 0.00000 0.00539 0.00518 1.92386 A24 1.85713 0.00000 0.00000 -0.00043 -0.00035 1.85678 A25 1.91657 -0.00028 0.00000 -0.00007 -0.00012 1.91645 A26 1.89366 0.00037 0.00000 0.01164 0.01142 1.90508 A27 1.99842 0.00020 0.00000 -0.00931 -0.00895 1.98947 A28 1.84709 0.00006 0.00000 0.00120 0.00124 1.84833 A29 1.91962 0.00014 0.00000 0.00324 0.00326 1.92289 A30 1.88186 -0.00050 0.00000 -0.00585 -0.00607 1.87580 A31 2.00011 0.00052 0.00000 -0.00259 -0.00215 1.99797 A32 1.92197 -0.00062 0.00000 -0.00033 -0.00056 1.92140 A33 1.89742 0.00004 0.00000 0.00202 0.00198 1.89939 A34 1.90780 0.00031 0.00000 0.00320 0.00330 1.91111 A35 1.87730 -0.00057 0.00000 -0.00426 -0.00463 1.87267 A36 1.85300 0.00030 0.00000 0.00222 0.00229 1.85529 A37 1.48329 -0.00052 0.00000 0.00259 0.00304 1.48633 A38 1.93435 -0.00057 0.00000 -0.03176 -0.03193 1.90241 A39 1.59118 0.00023 0.00000 -0.04076 -0.04132 1.54986 A40 2.24393 0.00025 0.00000 -0.00156 -0.00251 2.24142 A41 2.12139 0.00135 0.00000 0.03274 0.03174 2.15313 A42 1.87104 -0.00120 0.00000 -0.00743 -0.00845 1.86259 A43 1.66762 -0.00066 0.00000 0.02939 0.02886 1.69647 A44 1.56126 -0.00078 0.00000 -0.04270 -0.04194 1.51932 A45 1.63253 0.00004 0.00000 -0.06035 -0.06002 1.57251 A46 2.25327 0.00103 0.00000 0.00793 0.00752 2.26079 A47 1.89995 -0.00296 0.00000 -0.02044 -0.02001 1.87993 A48 2.11818 0.00219 0.00000 0.02469 0.02154 2.13973 A49 1.88643 0.00076 0.00000 0.01702 0.01714 1.90357 A50 2.36975 0.00037 0.00000 -0.01290 -0.01297 2.35678 A51 2.02643 -0.00113 0.00000 -0.00390 -0.00396 2.02247 A52 1.89168 0.00100 0.00000 0.01289 0.01355 1.90523 A53 2.35491 -0.00007 0.00000 -0.00398 -0.00431 2.35060 A54 2.03630 -0.00093 0.00000 -0.00890 -0.00923 2.02707 A55 1.87272 0.00238 0.00000 -0.00101 -0.00132 1.87140 D1 -0.56130 0.00044 0.00000 -0.01301 -0.01307 -0.57437 D2 2.68849 -0.00107 0.00000 -0.06408 -0.06430 2.62418 D3 1.06343 0.00162 0.00000 0.04115 0.04136 1.10480 D4 1.53975 -0.00014 0.00000 -0.01651 -0.01654 1.52321 D5 -1.49365 -0.00166 0.00000 -0.06758 -0.06777 -1.56142 D6 -3.11871 0.00103 0.00000 0.03766 0.03790 -3.08081 D7 -2.73211 0.00009 0.00000 -0.00911 -0.00918 -2.74128 D8 0.51768 -0.00143 0.00000 -0.06018 -0.06040 0.45727 D9 -1.10738 0.00126 0.00000 0.04506 0.04526 -1.06212 D10 -0.05781 0.00010 0.00000 0.01013 0.01009 -0.04771 D11 2.05304 -0.00004 0.00000 0.00846 0.00849 2.06154 D12 -2.22152 -0.00017 0.00000 0.00670 0.00664 -2.21488 D13 -2.16607 0.00022 0.00000 0.00737 0.00730 -2.15876 D14 -0.05521 0.00009 0.00000 0.00569 0.00570 -0.04951 D15 1.95341 -0.00005 0.00000 0.00393 0.00385 1.95726 D16 2.10958 0.00032 0.00000 0.00871 0.00871 2.11830 D17 -2.06275 0.00018 0.00000 0.00704 0.00711 -2.05564 D18 -0.05412 0.00005 0.00000 0.00527 0.00526 -0.04887 D19 2.72226 -0.00001 0.00000 0.01017 0.01043 2.73270 D20 -1.54975 0.00011 0.00000 0.01803 0.01827 -1.53149 D21 0.55294 -0.00012 0.00000 0.01287 0.01285 0.56579 D22 -0.52817 0.00159 0.00000 0.06272 0.06256 -0.46561 D23 1.48299 0.00171 0.00000 0.07058 0.07039 1.55339 D24 -2.69750 0.00147 0.00000 0.06543 0.06498 -2.63252 D25 1.15235 -0.00104 0.00000 -0.03878 -0.03892 1.11342 D26 -3.11967 -0.00092 0.00000 -0.03091 -0.03109 3.13242 D27 -1.01698 -0.00116 0.00000 -0.03607 -0.03651 -1.05349 D28 -1.08614 -0.00058 0.00000 -0.00699 -0.00726 -1.09340 D29 1.16980 0.00033 0.00000 -0.00206 -0.00318 1.16661 D30 -2.99471 0.00247 0.00000 0.01824 0.01860 -2.97610 D31 1.05402 -0.00073 0.00000 0.00398 0.00421 1.05823 D32 -2.97323 0.00017 0.00000 0.00891 0.00829 -2.96494 D33 -0.85455 0.00231 0.00000 0.02921 0.03008 -0.82447 D34 3.13520 -0.00139 0.00000 -0.01617 -0.01634 3.11887 D35 -0.89205 -0.00049 0.00000 -0.01123 -0.01226 -0.90430 D36 1.22664 0.00166 0.00000 0.00906 0.00953 1.23616 D37 0.67785 -0.00042 0.00000 -0.00710 -0.00727 0.67058 D38 -1.41817 0.00006 0.00000 -0.00422 -0.00446 -1.42262 D39 2.83724 -0.00010 0.00000 -0.00730 -0.00745 2.82980 D40 -2.91353 0.00036 0.00000 0.07003 0.07044 -2.84309 D41 1.27363 0.00084 0.00000 0.07291 0.07326 1.34689 D42 -0.75414 0.00068 0.00000 0.06983 0.07027 -0.68387 D43 -1.48062 0.00013 0.00000 0.03447 0.03428 -1.44635 D44 2.70654 0.00061 0.00000 0.03735 0.03709 2.74363 D45 0.67877 0.00045 0.00000 0.03427 0.03410 0.71287 D46 -0.68640 0.00040 0.00000 0.00725 0.00741 -0.67899 D47 -2.84558 0.00008 0.00000 0.00519 0.00507 -2.84051 D48 1.41429 0.00004 0.00000 0.00155 0.00150 1.41579 D49 2.90392 -0.00069 0.00000 -0.07437 -0.07391 2.83001 D50 0.74474 -0.00100 0.00000 -0.07644 -0.07625 0.66849 D51 -1.27857 -0.00104 0.00000 -0.08007 -0.07982 -1.35840 D52 1.40342 -0.00042 0.00000 -0.03878 -0.03833 1.36509 D53 -0.75576 -0.00074 0.00000 -0.04084 -0.04067 -0.79643 D54 -2.77907 -0.00078 0.00000 -0.04448 -0.04424 -2.82331 D55 -1.10427 -0.00017 0.00000 -0.00014 0.00025 -1.10402 D56 1.15612 -0.00023 0.00000 -0.00709 -0.00716 1.14895 D57 3.05713 -0.00152 0.00000 -0.03663 -0.03573 3.02141 D58 2.92089 0.00012 0.00000 0.01439 0.01438 2.93527 D59 -1.10191 0.00006 0.00000 0.00743 0.00697 -1.09494 D60 0.79911 -0.00123 0.00000 -0.02211 -0.02160 0.77751 D61 0.91811 0.00067 0.00000 0.01983 0.02000 0.93811 D62 -3.10469 0.00061 0.00000 0.01287 0.01259 -3.09210 D63 -1.20367 -0.00068 0.00000 -0.01667 -0.01598 -1.21965 D64 0.07256 -0.00017 0.00000 -0.00994 -0.00978 0.06278 D65 2.23929 -0.00035 0.00000 -0.00974 -0.00949 2.22980 D66 -2.03924 -0.00015 0.00000 -0.00777 -0.00758 -2.04682 D67 -2.09514 -0.00006 0.00000 -0.00546 -0.00552 -2.10066 D68 0.07158 -0.00025 0.00000 -0.00526 -0.00523 0.06635 D69 2.07624 -0.00004 0.00000 -0.00328 -0.00333 2.07291 D70 2.18178 0.00007 0.00000 -0.00536 -0.00535 2.17643 D71 -1.93468 -0.00012 0.00000 -0.00516 -0.00506 -1.93974 D72 0.06998 0.00009 0.00000 -0.00318 -0.00316 0.06682 D73 -0.01593 0.00017 0.00000 0.00175 0.00205 -0.01388 D74 -1.65336 0.00158 0.00000 0.03183 0.03165 -1.62172 D75 1.65371 -0.00040 0.00000 -0.05483 -0.05462 1.59909 D76 1.73969 -0.00091 0.00000 -0.02351 -0.02284 1.71686 D77 0.10226 0.00049 0.00000 0.00657 0.00676 0.10902 D78 -2.87386 -0.00149 0.00000 -0.08009 -0.07950 -2.95336 D79 -1.72781 0.00064 0.00000 0.06269 0.06274 -1.66507 D80 2.91794 0.00204 0.00000 0.09276 0.09234 3.01028 D81 -0.05818 0.00006 0.00000 0.00610 0.00608 -0.05210 D82 -1.93808 0.00066 0.00000 0.05264 0.05195 -1.88613 D83 1.17516 0.00073 0.00000 0.05328 0.05253 1.22769 D84 2.86448 0.00118 0.00000 0.07579 0.07685 2.94134 D85 -0.30546 0.00125 0.00000 0.07644 0.07743 -0.22803 D86 0.02104 -0.00003 0.00000 0.00397 0.00389 0.02492 D87 3.13428 0.00003 0.00000 0.00462 0.00446 3.13874 D88 1.77064 -0.00096 0.00000 -0.00511 -0.00417 1.76647 D89 -1.33141 -0.00101 0.00000 -0.01294 -0.01210 -1.34351 D90 0.07606 0.00003 0.00000 -0.01294 -0.01291 0.06316 D91 -3.02598 -0.00002 0.00000 -0.02076 -0.02084 -3.04682 D92 -2.91526 -0.00169 0.00000 -0.09020 -0.09067 -3.00593 D93 0.26587 -0.00173 0.00000 -0.09802 -0.09860 0.16727 D94 -0.06082 -0.00026 0.00000 0.01421 0.01429 -0.04653 D95 3.05006 -0.00020 0.00000 0.01994 0.02017 3.07023 D96 0.02614 0.00014 0.00000 -0.01190 -0.01186 0.01428 D97 -3.09299 0.00007 0.00000 -0.01242 -0.01232 -3.10531 Item Value Threshold Converged? Maximum Force 0.011965 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.276011 0.001800 NO RMS Displacement 0.052281 0.001200 NO Predicted change in Energy=-5.038522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908122 -2.333848 -2.934051 2 6 0 3.300094 -2.509729 -3.293952 3 6 0 2.560675 0.091007 -2.939085 4 6 0 1.482111 -0.871621 -2.768636 5 1 0 1.260869 -2.787472 -3.741980 6 1 0 1.679717 -2.909632 -1.995080 7 1 0 0.683042 -0.666240 -3.540378 8 1 0 0.995382 -0.736249 -1.764422 9 6 0 4.029332 -1.571715 -4.121888 10 1 0 5.133659 -1.663882 -3.921049 11 1 0 3.888068 -1.848493 -5.208405 12 6 0 3.581248 -0.113893 -3.955828 13 1 0 4.477675 0.532594 -3.739859 14 1 0 3.176235 0.228613 -4.953064 15 1 0 2.418192 1.112713 -2.566052 16 1 0 3.815686 -3.422538 -2.968321 17 6 0 3.585174 0.064049 -0.725220 18 1 0 2.628547 0.447184 -0.378924 19 6 0 4.145612 -1.185777 -0.501890 20 1 0 3.716904 -2.058853 -0.022095 21 6 0 5.549325 -1.134104 -0.948583 22 6 0 4.671971 0.932413 -1.251897 23 8 0 5.852021 0.177532 -1.364250 24 8 0 6.451814 -1.948988 -1.056834 25 8 0 4.742054 2.096956 -1.611699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448464 0.000000 3 C 2.511130 2.726995 0.000000 4 C 1.531978 2.502882 1.455681 0.000000 5 H 1.130248 2.106254 3.258800 2.160284 0.000000 6 H 1.124883 2.114855 3.266660 2.188818 1.800561 7 H 2.156240 3.210629 2.111986 1.129724 2.207748 8 H 2.180240 3.285786 2.124695 1.124134 2.861596 9 C 2.547810 1.448149 2.514084 2.968123 3.047421 10 H 3.439056 2.114396 3.265598 3.910183 4.036461 11 H 3.054250 2.109046 3.267024 3.563058 3.151866 12 C 2.961685 2.501431 1.455101 2.527836 3.546535 13 H 3.932991 3.292608 2.123941 3.447970 4.622843 14 H 3.500105 3.204140 2.110441 2.975281 3.772548 15 H 3.503481 3.798642 1.096967 2.203377 4.234813 16 H 2.196639 1.097766 3.731074 3.463037 2.743893 17 C 3.666244 3.647463 2.439574 3.077971 4.757563 18 H 3.844713 4.206150 2.585709 2.960454 4.862477 19 C 3.498547 3.203648 3.175236 3.511562 4.624430 20 H 3.439011 3.328974 3.803629 3.734610 4.516696 21 C 4.317387 3.528760 3.794077 4.463600 5.378433 22 C 4.597495 4.230884 2.830572 3.966138 5.627937 23 O 4.932103 4.178212 3.649732 4.708411 5.960161 24 O 4.931247 3.905441 4.779688 5.365533 5.904149 25 O 5.423266 5.111827 3.247183 4.558309 6.365090 6 7 8 9 10 6 H 0.000000 7 H 2.900709 0.000000 8 H 2.290220 1.804571 0.000000 9 C 3.440061 3.515067 3.931984 0.000000 10 H 4.146199 4.576919 4.757822 1.126219 0.000000 11 H 4.040828 3.801609 4.633113 1.130080 1.800795 12 C 3.908517 2.979477 3.446199 1.534145 2.194004 13 H 4.766733 3.984500 4.199843 2.185195 2.299490 14 H 4.564846 3.002075 3.981773 2.158660 2.911718 15 H 4.129238 2.669219 2.466913 3.496076 4.113302 16 H 2.402632 4.211638 4.076719 2.191325 2.395332 17 C 3.753143 4.108626 2.903006 3.796096 3.949287 18 H 3.844534 3.875499 2.446905 4.477491 4.824814 19 C 3.358858 4.635916 3.423450 3.642369 3.591026 20 H 2.960849 4.849949 3.491657 4.140436 4.167137 21 C 4.384236 5.533264 4.643520 3.545666 3.047786 22 C 4.926176 4.868716 4.069941 3.862705 3.752103 23 O 5.228446 5.671492 4.958031 3.739870 3.231728 24 O 4.957424 6.410317 5.634188 3.924960 3.165841 25 O 5.881395 5.275475 4.699779 4.502018 4.430615 11 12 13 14 15 11 H 0.000000 12 C 2.161464 0.000000 13 H 2.858993 1.126131 0.000000 14 H 2.210492 1.129525 1.804998 0.000000 15 H 4.232175 2.188319 2.440457 2.655954 0.000000 16 H 2.738765 3.460818 4.083696 4.204642 4.762700 17 C 4.883493 3.235507 3.178701 4.250762 2.418720 18 H 5.493670 3.743887 3.836985 4.611995 2.295802 19 C 4.759916 3.660209 3.680694 4.770026 3.539464 20 H 5.193396 4.390390 4.595230 5.462534 4.268161 21 C 4.627765 3.735998 3.423089 4.850199 4.179520 22 C 4.899173 3.097689 2.527363 4.053542 2.615154 23 O 4.768586 3.457978 2.767384 4.476832 3.756338 24 O 4.880414 4.473465 4.153806 5.536423 5.284114 25 O 5.406677 3.424947 2.654466 4.136087 2.698121 16 17 18 19 20 16 H 0.000000 17 C 4.152220 0.000000 18 H 4.805104 1.087129 0.000000 19 C 3.345928 1.387816 2.232301 0.000000 20 H 3.248022 2.240189 2.755371 1.084552 0.000000 21 C 3.510239 2.311568 3.369855 1.473979 2.251956 22 C 4.758670 1.487471 2.274448 2.307877 3.372274 23 O 4.436238 2.357929 3.381474 2.348214 3.370685 24 O 3.574116 3.518510 4.562738 2.491791 2.926173 25 O 5.758767 2.501385 2.950999 3.516214 4.566018 21 22 23 24 25 21 C 0.000000 22 C 2.265445 0.000000 23 O 1.408827 1.405342 0.000000 24 O 1.220755 3.392398 2.230772 0.000000 25 O 3.395756 1.220873 2.231019 4.427282 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.574909 0.644235 -0.727890 2 6 0 -1.805297 1.340391 0.282611 3 6 0 -1.179781 -1.301733 0.028815 4 6 0 -2.249721 -0.848025 -0.847761 5 1 0 -3.673507 0.734027 -0.477929 6 1 0 -2.442334 1.148114 -1.724831 7 1 0 -3.193100 -1.417438 -0.598595 8 1 0 -2.005411 -1.091761 -1.917612 9 6 0 -1.367808 0.717584 1.514622 10 1 0 -0.470509 1.263818 1.920643 11 1 0 -2.177701 0.829749 2.294734 12 6 0 -1.060331 -0.779545 1.381727 13 1 0 -0.031165 -0.989402 1.787865 14 1 0 -1.783816 -1.331640 2.050747 15 1 0 -0.694863 -2.261981 -0.185933 16 1 0 -1.585591 2.405700 0.134499 17 6 0 0.795635 -0.693669 -1.267145 18 1 0 0.420154 -1.403539 -1.999913 19 6 0 0.865255 0.689096 -1.362784 20 1 0 0.483155 1.347795 -2.135033 21 6 0 1.681273 1.176021 -0.236003 22 6 0 1.639268 -1.085320 -0.106341 23 8 0 2.170239 0.071573 0.489186 24 8 0 1.985586 2.275577 0.198293 25 8 0 1.930824 -2.145606 0.424054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1453856 0.7165088 0.5949043 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.8363146579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003066 -0.004734 0.000982 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.666432276523E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0001 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 0.000396119 -0.003573764 -0.000570124 2 6 0.001526091 -0.000382469 0.001724864 3 6 -0.001070310 0.002816671 0.002119893 4 6 -0.001521347 0.003638997 0.001126806 5 1 -0.000178254 0.000629061 -0.000445318 6 1 -0.000148078 -0.000572903 -0.000057735 7 1 0.000360537 -0.000944959 -0.000442719 8 1 -0.000472823 0.000938594 -0.000138156 9 6 0.000422411 -0.001864737 -0.000633151 10 1 0.000153323 -0.000017422 -0.000109897 11 1 -0.000598649 0.000385428 -0.000069484 12 6 0.000617952 0.001850596 -0.000725533 13 1 -0.000239138 0.000657949 -0.000231614 14 1 -0.000101778 -0.001180773 -0.000234924 15 1 0.001499212 -0.000017325 0.003388471 16 1 0.001628715 0.001536252 0.004665450 17 6 0.009137423 -0.023941109 0.002604507 18 1 -0.001586809 0.000172669 -0.001652434 19 6 -0.012481184 0.019123361 -0.005240983 20 1 -0.001791953 -0.001400146 -0.001359100 21 6 0.002460154 -0.005958146 -0.000650562 22 6 -0.000948776 0.005575374 -0.002888744 23 8 0.001006057 0.002232372 -0.001602660 24 8 0.002168922 -0.001531373 0.000746310 25 8 -0.000237815 0.001827800 0.000676839 ------------------------------------------------------------------- Cartesian Forces: Max 0.023941109 RMS 0.004367923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016319548 RMS 0.001760725 Search for a saddle point. Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02403 -0.00618 0.00103 0.00296 0.00403 Eigenvalues --- 0.01052 0.01303 0.01326 0.01598 0.01962 Eigenvalues --- 0.02095 0.02320 0.02458 0.02647 0.03010 Eigenvalues --- 0.03144 0.03320 0.03534 0.03658 0.03661 Eigenvalues --- 0.03731 0.03874 0.03958 0.04045 0.04304 Eigenvalues --- 0.04670 0.05108 0.05423 0.05686 0.06335 Eigenvalues --- 0.06760 0.06821 0.07254 0.08142 0.08416 Eigenvalues --- 0.08564 0.09247 0.10761 0.11369 0.14417 Eigenvalues --- 0.17554 0.18887 0.20357 0.24170 0.27048 Eigenvalues --- 0.30097 0.31864 0.32192 0.32299 0.32325 Eigenvalues --- 0.32598 0.32745 0.33533 0.33664 0.34183 Eigenvalues --- 0.34403 0.34810 0.36508 0.39365 0.40957 Eigenvalues --- 0.42522 0.45485 0.55010 0.55879 0.62664 Eigenvalues --- 1.07852 1.19170 1.43387 1.49818 Eigenvectors required to have negative eigenvalues: R11 R7 R20 A18 D41 1 -0.71278 -0.55835 0.09171 0.08968 -0.08655 D42 D78 D80 D50 D51 1 -0.08632 0.08471 -0.08461 0.08196 0.08145 RFO step: Lambda0=3.905926073D-04 Lambda=-1.35429553D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.04360641 RMS(Int)= 0.00147660 Iteration 2 RMS(Cart)= 0.00182423 RMS(Int)= 0.00040368 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00040368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73720 0.00026 0.00000 0.00050 0.00034 2.73754 R2 2.89502 0.00234 0.00000 0.01160 0.01159 2.90660 R3 2.13586 0.00017 0.00000 -0.00141 -0.00141 2.13445 R4 2.12572 0.00028 0.00000 -0.00040 -0.00040 2.12532 R5 2.73660 0.00070 0.00000 -0.00043 -0.00053 2.73607 R6 2.07448 0.00087 0.00000 -0.00057 -0.00057 2.07391 R7 6.05402 -0.00572 0.00000 -0.21146 -0.21157 5.84245 R8 2.75084 -0.00020 0.00000 -0.00473 -0.00458 2.74625 R9 2.74974 0.00174 0.00000 -0.00274 -0.00250 2.74725 R10 2.07297 0.00094 0.00000 -0.00239 -0.00239 2.07058 R11 4.61013 -0.00353 0.00000 0.09753 0.09756 4.70769 R12 2.13487 -0.00012 0.00000 -0.00041 -0.00041 2.13446 R13 2.12430 0.00019 0.00000 -0.00026 -0.00026 2.12404 R14 2.12825 0.00013 0.00000 -0.00082 -0.00082 2.12743 R15 2.13554 0.00005 0.00000 -0.00197 -0.00197 2.13357 R16 2.89911 0.00258 0.00000 0.01608 0.01624 2.91536 R17 2.12808 0.00014 0.00000 -0.00051 -0.00051 2.12757 R18 2.13449 -0.00011 0.00000 -0.00100 -0.00100 2.13349 R19 2.05438 0.00093 0.00000 0.00588 0.00588 2.06026 R20 2.62259 -0.01632 0.00000 -0.07851 -0.07841 2.54418 R21 2.81091 0.00418 0.00000 -0.00548 -0.00529 2.80562 R22 2.04951 0.00123 0.00000 0.00802 0.00802 2.05753 R23 2.78542 0.00493 0.00000 0.00456 0.00453 2.78995 R24 2.66230 0.00360 0.00000 0.01151 0.01124 2.67354 R25 2.30689 0.00256 0.00000 -0.00158 -0.00158 2.30531 R26 2.65571 0.00122 0.00000 0.01588 0.01575 2.67146 R27 2.30711 0.00153 0.00000 -0.00159 -0.00159 2.30552 A1 1.99321 -0.00016 0.00000 0.00106 0.00132 1.99452 A2 1.90073 0.00027 0.00000 0.00692 0.00681 1.90754 A3 1.91812 -0.00007 0.00000 0.00017 0.00013 1.91825 A4 1.87655 0.00070 0.00000 -0.00795 -0.00802 1.86853 A5 1.91980 -0.00070 0.00000 -0.00342 -0.00351 1.91630 A6 1.84936 0.00002 0.00000 0.00340 0.00341 1.85277 A7 2.14997 0.00033 0.00000 -0.00834 -0.00911 2.14085 A8 2.06988 -0.00083 0.00000 0.00000 -0.00064 2.06924 A9 1.55770 0.00012 0.00000 0.01926 0.01946 1.57716 A10 2.06199 0.00056 0.00000 0.01153 0.01106 2.07304 A11 1.66863 -0.00086 0.00000 0.02090 0.02107 1.68970 A12 1.53194 -0.00036 0.00000 -0.10110 -0.10099 1.43095 A13 2.10409 0.00058 0.00000 -0.00046 -0.00173 2.10236 A14 2.07130 -0.00081 0.00000 0.01350 0.01195 2.08325 A15 1.76969 0.00006 0.00000 -0.02467 -0.02492 1.74478 A16 2.04864 0.00049 0.00000 0.01870 0.01724 2.06589 A17 1.91558 -0.00141 0.00000 -0.02780 -0.02801 1.88757 A18 1.32456 0.00054 0.00000 -0.02789 -0.02724 1.29732 A19 1.99599 -0.00044 0.00000 0.00061 0.00118 1.99718 A20 1.87177 0.00046 0.00000 -0.00819 -0.00837 1.86340 A21 1.90901 -0.00019 0.00000 0.00144 0.00126 1.91027 A22 1.90061 0.00036 0.00000 0.00224 0.00212 1.90273 A23 1.92386 -0.00009 0.00000 0.00196 0.00173 1.92560 A24 1.85678 -0.00005 0.00000 0.00177 0.00186 1.85864 A25 1.91645 0.00020 0.00000 0.00214 0.00213 1.91858 A26 1.90508 0.00010 0.00000 0.00730 0.00717 1.91225 A27 1.98947 -0.00024 0.00000 -0.00052 -0.00032 1.98915 A28 1.84833 0.00010 0.00000 0.00532 0.00530 1.85364 A29 1.92289 -0.00067 0.00000 -0.00618 -0.00631 1.91658 A30 1.87580 0.00055 0.00000 -0.00763 -0.00762 1.86818 A31 1.99797 -0.00087 0.00000 0.00016 0.00072 1.99868 A32 1.92140 0.00017 0.00000 -0.00124 -0.00148 1.91993 A33 1.89939 0.00053 0.00000 0.00629 0.00619 1.90559 A34 1.91111 -0.00012 0.00000 -0.00106 -0.00125 1.90985 A35 1.87267 0.00040 0.00000 -0.00862 -0.00876 1.86391 A36 1.85529 -0.00004 0.00000 0.00477 0.00484 1.86013 A37 1.48633 -0.00115 0.00000 -0.04281 -0.04279 1.44354 A38 1.90241 0.00193 0.00000 -0.00838 -0.00823 1.89418 A39 1.54986 -0.00184 0.00000 -0.02145 -0.02140 1.52846 A40 2.24142 -0.00085 0.00000 0.01995 0.01895 2.26037 A41 2.15313 -0.00224 0.00000 -0.02558 -0.02716 2.12596 A42 1.86259 0.00325 0.00000 0.02281 0.02248 1.88507 A43 1.69647 0.00183 0.00000 0.04003 0.03979 1.73626 A44 1.51932 -0.00110 0.00000 -0.06988 -0.06995 1.44937 A45 1.57251 -0.00124 0.00000 -0.02280 -0.02322 1.54929 A46 2.26079 -0.00093 0.00000 0.00715 0.00727 2.26806 A47 1.87993 0.00220 0.00000 0.01417 0.01428 1.89422 A48 2.13973 -0.00124 0.00000 -0.01670 -0.01889 2.12084 A49 1.90357 -0.00193 0.00000 -0.01560 -0.01566 1.88791 A50 2.35678 0.00091 0.00000 0.00402 0.00402 2.36079 A51 2.02247 0.00103 0.00000 0.01188 0.01188 2.03435 A52 1.90523 -0.00165 0.00000 -0.01829 -0.01800 1.88722 A53 2.35060 0.00013 0.00000 0.00767 0.00749 2.35809 A54 2.02707 0.00153 0.00000 0.01089 0.01072 2.03779 A55 1.87140 -0.00185 0.00000 -0.00189 -0.00208 1.86932 D1 -0.57437 -0.00101 0.00000 -0.01883 -0.01889 -0.59326 D2 2.62418 -0.00226 0.00000 -0.08638 -0.08621 2.53797 D3 1.10480 -0.00195 0.00000 0.01832 0.01825 1.12304 D4 1.52321 -0.00004 0.00000 -0.02332 -0.02338 1.49983 D5 -1.56142 -0.00128 0.00000 -0.09087 -0.09071 -1.65213 D6 -3.08081 -0.00097 0.00000 0.01383 0.01375 -3.06706 D7 -2.74128 0.00010 0.00000 -0.01523 -0.01532 -2.75660 D8 0.45727 -0.00115 0.00000 -0.08277 -0.08265 0.37462 D9 -1.06212 -0.00084 0.00000 0.02193 0.02181 -1.04030 D10 -0.04771 0.00025 0.00000 0.01282 0.01272 -0.03499 D11 2.06154 0.00075 0.00000 0.01021 0.01020 2.07174 D12 -2.21488 0.00084 0.00000 0.00866 0.00856 -2.20631 D13 -2.15876 -0.00049 0.00000 0.00904 0.00898 -2.14979 D14 -0.04951 0.00002 0.00000 0.00643 0.00646 -0.04306 D15 1.95726 0.00010 0.00000 0.00488 0.00482 1.96208 D16 2.11830 -0.00053 0.00000 0.01114 0.01110 2.12940 D17 -2.05564 -0.00002 0.00000 0.00852 0.00858 -2.04706 D18 -0.04887 0.00006 0.00000 0.00698 0.00695 -0.04192 D19 2.73270 -0.00018 0.00000 0.00871 0.00868 2.74138 D20 -1.53149 0.00011 0.00000 0.02043 0.02039 -1.51110 D21 0.56579 0.00073 0.00000 0.01557 0.01557 0.58136 D22 -0.46561 0.00102 0.00000 0.07561 0.07578 -0.38983 D23 1.55339 0.00131 0.00000 0.08734 0.08750 1.64089 D24 -2.63252 0.00193 0.00000 0.08247 0.08268 -2.54984 D25 1.11342 0.00021 0.00000 -0.02714 -0.02714 1.08628 D26 3.13242 0.00049 0.00000 -0.01541 -0.01542 3.11700 D27 -1.05349 0.00111 0.00000 -0.02027 -0.02024 -1.07373 D28 -1.09340 -0.00001 0.00000 0.00205 0.00212 -1.09128 D29 1.16661 -0.00101 0.00000 0.00228 0.00152 1.16813 D30 -2.97610 -0.00214 0.00000 -0.01091 -0.01032 -2.98643 D31 1.05823 0.00030 0.00000 -0.00323 -0.00317 1.05506 D32 -2.96494 -0.00070 0.00000 -0.00300 -0.00377 -2.96872 D33 -0.82447 -0.00184 0.00000 -0.01619 -0.01562 -0.84009 D34 3.11887 0.00082 0.00000 -0.00062 -0.00056 3.11830 D35 -0.90430 -0.00018 0.00000 -0.00039 -0.00117 -0.90547 D36 1.23616 -0.00131 0.00000 -0.01358 -0.01301 1.22315 D37 0.67058 0.00075 0.00000 -0.00433 -0.00434 0.66625 D38 -1.42262 0.00020 0.00000 0.00412 0.00406 -1.41856 D39 2.82980 0.00010 0.00000 -0.00043 -0.00040 2.82939 D40 -2.84309 0.00164 0.00000 0.09557 0.09563 -2.74745 D41 1.34689 0.00108 0.00000 0.10403 0.10403 1.45092 D42 -0.68387 0.00099 0.00000 0.09948 0.09957 -0.58430 D43 -1.44635 0.00219 0.00000 0.05228 0.05222 -1.39413 D44 2.74363 0.00164 0.00000 0.06074 0.06062 2.80425 D45 0.71287 0.00154 0.00000 0.05619 0.05615 0.76902 D46 -0.67899 -0.00087 0.00000 0.00168 0.00169 -0.67730 D47 -2.84051 -0.00019 0.00000 0.00395 0.00399 -2.83652 D48 1.41579 -0.00054 0.00000 -0.00470 -0.00459 1.41120 D49 2.83001 -0.00147 0.00000 -0.09596 -0.09626 2.73374 D50 0.66849 -0.00080 0.00000 -0.09369 -0.09396 0.57452 D51 -1.35840 -0.00114 0.00000 -0.10235 -0.10254 -1.46094 D52 1.36509 -0.00157 0.00000 -0.05572 -0.05561 1.30948 D53 -0.79643 -0.00089 0.00000 -0.05345 -0.05331 -0.84974 D54 -2.82331 -0.00124 0.00000 -0.06211 -0.06189 -2.88520 D55 -1.10402 0.00067 0.00000 -0.01960 -0.01936 -1.12338 D56 1.14895 -0.00035 0.00000 -0.01570 -0.01537 1.13359 D57 3.02141 0.00262 0.00000 0.00019 0.00040 3.02180 D58 2.93527 0.00070 0.00000 0.01138 0.01122 2.94649 D59 -1.09494 -0.00031 0.00000 0.01527 0.01521 -1.07973 D60 0.77751 0.00265 0.00000 0.03117 0.03098 0.80849 D61 0.93811 -0.00013 0.00000 -0.00392 -0.00396 0.93416 D62 -3.09210 -0.00115 0.00000 -0.00003 0.00003 -3.09207 D63 -1.21965 0.00182 0.00000 0.01587 0.01580 -1.20385 D64 0.06278 0.00001 0.00000 -0.00773 -0.00758 0.05520 D65 2.22980 -0.00050 0.00000 -0.01009 -0.01000 2.21980 D66 -2.04682 -0.00040 0.00000 -0.00962 -0.00962 -2.05644 D67 -2.10066 0.00045 0.00000 -0.00533 -0.00523 -2.10590 D68 0.06635 -0.00006 0.00000 -0.00769 -0.00765 0.05870 D69 2.07291 0.00004 0.00000 -0.00723 -0.00726 2.06565 D70 2.17643 0.00038 0.00000 -0.00423 -0.00411 2.17231 D71 -1.93974 -0.00013 0.00000 -0.00659 -0.00653 -1.94627 D72 0.06682 -0.00003 0.00000 -0.00613 -0.00615 0.06067 D73 -0.01388 0.00027 0.00000 0.00323 0.00316 -0.01073 D74 -1.62172 0.00034 0.00000 0.06012 0.06051 -1.56121 D75 1.59909 -0.00015 0.00000 -0.00593 -0.00603 1.59306 D76 1.71686 -0.00005 0.00000 -0.05280 -0.05372 1.66314 D77 0.10902 0.00002 0.00000 0.00409 0.00364 0.11266 D78 -2.95336 -0.00046 0.00000 -0.06195 -0.06291 -3.01627 D79 -1.66507 0.00047 0.00000 0.02131 0.02151 -1.64356 D80 3.01028 0.00054 0.00000 0.07820 0.07887 3.08914 D81 -0.05210 0.00005 0.00000 0.01215 0.01232 -0.03978 D82 -1.88613 -0.00153 0.00000 0.01084 0.01119 -1.87493 D83 1.22769 -0.00098 0.00000 0.02372 0.02426 1.25195 D84 2.94134 0.00085 0.00000 0.07406 0.07278 3.01412 D85 -0.22803 0.00140 0.00000 0.08694 0.08585 -0.14217 D86 0.02492 0.00019 0.00000 -0.00270 -0.00262 0.02230 D87 3.13874 0.00074 0.00000 0.01019 0.01045 -3.13399 D88 1.76647 0.00130 0.00000 0.01646 0.01583 1.78230 D89 -1.34351 0.00091 0.00000 0.00362 0.00308 -1.34043 D90 0.06316 -0.00031 0.00000 -0.01888 -0.01898 0.04417 D91 -3.04682 -0.00070 0.00000 -0.03171 -0.03173 -3.07856 D92 -3.00593 -0.00076 0.00000 -0.08052 -0.08009 -3.08603 D93 0.16727 -0.00115 0.00000 -0.09335 -0.09284 0.07443 D94 -0.04653 0.00058 0.00000 0.01748 0.01745 -0.02908 D95 3.07023 0.00090 0.00000 0.02751 0.02744 3.09767 D96 0.01428 -0.00030 0.00000 -0.00851 -0.00873 0.00555 D97 -3.10531 -0.00072 0.00000 -0.01876 -0.01911 -3.12442 Item Value Threshold Converged? Maximum Force 0.016320 0.000450 NO RMS Force 0.001761 0.000300 NO Maximum Displacement 0.292653 0.001800 NO RMS Displacement 0.044752 0.001200 NO Predicted change in Energy=-6.091348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.926627 -2.320954 -2.907582 2 6 0 3.327860 -2.485225 -3.236424 3 6 0 2.535938 0.118724 -2.965475 4 6 0 1.474382 -0.856351 -2.780333 5 1 0 1.295571 -2.793510 -3.716433 6 1 0 1.688013 -2.877005 -1.959556 7 1 0 0.681165 -0.690761 -3.567207 8 1 0 0.973674 -0.704327 -1.785574 9 6 0 4.044042 -1.559897 -4.089167 10 1 0 5.148460 -1.621279 -3.879678 11 1 0 3.911001 -1.860704 -5.169233 12 6 0 3.568854 -0.097389 -3.965404 13 1 0 4.453106 0.567158 -3.755552 14 1 0 3.172876 0.203813 -4.978869 15 1 0 2.422275 1.123359 -2.543156 16 1 0 3.869195 -3.341076 -2.813456 17 6 0 3.602373 0.027555 -0.715923 18 1 0 2.636188 0.417829 -0.395298 19 6 0 4.131253 -1.198334 -0.542536 20 1 0 3.683716 -2.100793 -0.129312 21 6 0 5.532180 -1.175062 -1.007886 22 6 0 4.665130 0.914068 -1.253406 23 8 0 5.839382 0.144046 -1.416748 24 8 0 6.420690 -2.002908 -1.123738 25 8 0 4.729577 2.089049 -1.575493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448646 0.000000 3 C 2.515281 2.735160 0.000000 4 C 1.538109 2.509309 1.453255 0.000000 5 H 1.129504 2.110840 3.253237 2.158898 0.000000 6 H 1.124670 2.114942 3.271886 2.191428 1.802109 7 H 2.154949 3.214733 2.111287 1.129506 2.195749 8 H 2.186436 3.289187 2.123734 1.123995 2.862956 9 C 2.541417 1.447868 2.520878 2.968362 3.035593 10 H 3.437256 2.115364 3.269350 3.910566 4.030574 11 H 3.043786 2.113252 3.265805 3.557060 3.133884 12 C 2.959753 2.508237 1.453781 2.523337 3.535374 13 H 3.929801 3.294346 2.121520 3.442416 4.611469 14 H 3.495399 3.207968 2.113454 2.973615 3.755258 15 H 3.498823 3.784518 1.095702 2.207715 4.241214 16 H 2.196151 1.097464 3.710916 3.451099 2.781858 17 C 3.623119 3.569642 2.491200 3.093772 4.720466 18 H 3.783647 4.120453 2.589464 2.943080 4.810394 19 C 3.422586 3.091693 3.185954 3.490509 4.545250 20 H 3.294635 3.150962 3.779876 3.668475 4.364691 21 C 4.233430 3.397343 3.805719 4.439468 5.282467 22 C 4.549842 4.156422 2.845560 3.955599 5.582702 23 O 4.858854 4.065960 3.648553 4.681174 5.879116 24 O 4.845602 3.776463 4.794227 5.340867 5.797755 25 O 5.392506 5.064334 3.259798 4.552287 6.341561 6 7 8 9 10 6 H 0.000000 7 H 2.894468 0.000000 8 H 2.293703 1.805536 0.000000 9 C 3.438152 3.512375 3.932645 0.000000 10 H 4.151917 4.573863 4.759717 1.125785 0.000000 11 H 4.034423 3.790394 4.627552 1.129038 1.803214 12 C 3.909892 2.974794 3.443108 1.542741 2.196530 13 H 4.767976 3.980625 4.195704 2.191573 2.299604 14 H 4.562073 3.000279 3.982253 2.158974 2.905531 15 H 4.108849 2.714991 2.452103 3.495731 4.092849 16 H 2.387899 4.213768 4.048830 2.197865 2.393962 17 C 3.694302 4.144786 2.930847 3.754178 3.888237 18 H 3.768537 3.887428 2.440503 4.420195 4.755037 19 C 3.285621 4.616208 3.429211 3.566081 3.514273 20 H 2.816936 4.777303 3.469531 4.012836 4.054708 21 C 4.310442 5.506089 4.648265 3.443392 2.931474 22 C 4.871766 4.878640 4.065618 3.814157 3.682241 23 O 5.162873 5.650538 4.952866 3.642594 3.108017 24 O 4.884759 6.374513 5.638645 3.826027 3.059316 25 O 5.836121 5.299426 4.685498 4.483673 4.387626 11 12 13 14 15 11 H 0.000000 12 C 2.162301 0.000000 13 H 2.861273 1.125861 0.000000 14 H 2.200749 1.128996 1.807626 0.000000 15 H 4.244669 2.197193 2.429719 2.709551 0.000000 16 H 2.782613 3.455242 4.062363 4.211901 4.700831 17 C 4.846931 3.252055 3.202227 4.288151 2.435610 18 H 5.441261 3.725718 3.822930 4.619844 2.270864 19 C 4.679057 3.639286 3.680221 4.750322 3.509037 20 H 5.050753 4.329252 4.567224 5.393549 4.220548 21 C 4.518311 3.709844 3.427739 4.820406 4.160685 22 C 4.858166 3.095126 2.534963 4.075581 2.595700 23 O 4.671062 3.421877 2.751507 4.450004 3.728870 24 O 4.762855 4.454103 4.171698 5.502721 5.270257 25 O 5.402368 3.440852 2.673059 4.190514 2.681897 16 17 18 19 20 16 H 0.000000 17 C 3.977250 0.000000 18 H 4.636504 1.090242 0.000000 19 C 3.133225 1.346321 2.206554 0.000000 20 H 2.962656 2.209207 2.740716 1.088796 0.000000 21 C 3.273717 2.292528 3.361449 1.476378 2.246262 22 C 4.601469 1.484670 2.258143 2.291856 3.363948 23 O 4.240107 2.347112 3.373243 2.341781 3.368040 24 O 3.340056 3.497428 4.551159 2.495328 2.913674 25 O 5.635518 2.501840 2.927134 3.497410 4.554123 21 22 23 24 25 21 C 0.000000 22 C 2.275196 0.000000 23 O 1.414774 1.413677 0.000000 24 O 1.219918 3.406986 2.243476 0.000000 25 O 3.408924 1.220030 2.244973 4.450624 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.530535 0.664630 -0.721016 2 6 0 -1.714660 1.352869 0.258397 3 6 0 -1.208620 -1.327726 0.059816 4 6 0 -2.264781 -0.847412 -0.815269 5 1 0 -3.620772 0.793509 -0.455395 6 1 0 -2.396622 1.138645 -1.732085 7 1 0 -3.231213 -1.365569 -0.544517 8 1 0 -2.043194 -1.122684 -1.882269 9 6 0 -1.301386 0.737648 1.502193 10 1 0 -0.377508 1.247747 1.894165 11 1 0 -2.101532 0.890761 2.283889 12 6 0 -1.055587 -0.781852 1.398502 13 1 0 -0.031217 -1.023609 1.798229 14 1 0 -1.796736 -1.280068 2.089233 15 1 0 -0.695353 -2.265096 -0.181965 16 1 0 -1.389729 2.378729 0.042857 17 6 0 0.789433 -0.675238 -1.277390 18 1 0 0.379681 -1.397194 -1.984150 19 6 0 0.833059 0.668209 -1.353723 20 1 0 0.390611 1.341606 -2.086016 21 6 0 1.642942 1.176051 -0.228612 22 6 0 1.621678 -1.096563 -0.122358 23 8 0 2.134811 0.065818 0.497358 24 8 0 1.945535 2.280373 0.192234 25 8 0 1.925195 -2.166252 0.379755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414947 0.7356488 0.6045095 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4408556845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000845 -0.003685 0.002965 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.345981994997E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0001 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 0.001209129 -0.004802752 -0.001552325 2 6 0.000614011 0.003742652 0.004455742 3 6 -0.000156197 -0.001630955 -0.001250903 4 6 -0.001185371 0.004922725 0.000143322 5 1 -0.000127241 0.000969234 -0.000446880 6 1 -0.000283153 -0.000500578 -0.000242567 7 1 0.000435121 -0.001145013 -0.000466043 8 1 -0.000485186 0.000727972 -0.000299357 9 6 -0.000443456 -0.002440457 -0.000586214 10 1 0.000104421 -0.000207957 -0.000220784 11 1 -0.000826184 0.000747542 0.000015780 12 6 -0.001147598 0.001857431 0.000208193 13 1 -0.000231735 0.000500946 -0.000634249 14 1 -0.000107835 -0.001417699 -0.000047914 15 1 0.001768255 -0.000270273 0.003093590 16 1 0.001505849 0.002074683 0.003311760 17 6 -0.015645745 0.017630026 -0.000326917 18 1 -0.001221628 -0.000389127 -0.000459886 19 6 0.000195684 -0.026215462 0.001221708 20 1 -0.000788197 -0.000366081 0.000164748 21 6 0.007797008 0.000805329 -0.002718775 22 6 0.008316740 0.003787619 -0.003506282 23 8 -0.000828184 0.001508387 -0.000560805 24 8 0.000691674 0.000793852 0.000081589 25 8 0.000839819 -0.000682045 0.000623468 ------------------------------------------------------------------- Cartesian Forces: Max 0.026215462 RMS 0.004558681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019828526 RMS 0.002065672 Search for a saddle point. Step number 14 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02381 -0.00666 0.00104 0.00297 0.00404 Eigenvalues --- 0.01047 0.01300 0.01336 0.01598 0.01965 Eigenvalues --- 0.02078 0.02323 0.02403 0.02655 0.02995 Eigenvalues --- 0.03061 0.03206 0.03503 0.03658 0.03664 Eigenvalues --- 0.03705 0.03872 0.03939 0.04024 0.04286 Eigenvalues --- 0.04569 0.05109 0.05540 0.05617 0.06314 Eigenvalues --- 0.06758 0.06818 0.07248 0.08138 0.08412 Eigenvalues --- 0.08590 0.09255 0.10782 0.11344 0.14318 Eigenvalues --- 0.17523 0.18868 0.21129 0.25184 0.27027 Eigenvalues --- 0.30322 0.31861 0.32190 0.32298 0.32320 Eigenvalues --- 0.32598 0.32745 0.33532 0.33666 0.34180 Eigenvalues --- 0.34399 0.34807 0.36505 0.39470 0.40989 Eigenvalues --- 0.43509 0.45465 0.55014 0.56018 0.62815 Eigenvalues --- 1.07869 1.19348 1.43397 1.49888 Eigenvectors required to have negative eigenvalues: R11 R7 R20 A18 A38 1 -0.66123 -0.65918 0.08212 0.07379 0.06597 D1 D46 D37 D52 D48 1 -0.06181 -0.06156 0.06096 -0.06079 -0.06029 RFO step: Lambda0=1.476786701D-03 Lambda=-1.18566841D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.04027978 RMS(Int)= 0.00223650 Iteration 2 RMS(Cart)= 0.00336849 RMS(Int)= 0.00033230 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00033229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73754 0.00010 0.00000 -0.00442 -0.00450 2.73304 R2 2.90660 0.00464 0.00000 0.01290 0.01280 2.91941 R3 2.13445 -0.00001 0.00000 -0.00131 -0.00131 2.13315 R4 2.12532 0.00010 0.00000 -0.00162 -0.00162 2.12369 R5 2.73607 -0.00103 0.00000 -0.00705 -0.00701 2.72906 R6 2.07391 0.00040 0.00000 -0.00019 -0.00019 2.07371 R7 5.84245 -0.00545 0.00000 -0.06875 -0.06870 5.77375 R8 2.74625 -0.00027 0.00000 -0.00960 -0.00959 2.73666 R9 2.74725 -0.00090 0.00000 -0.01358 -0.01362 2.73362 R10 2.07058 0.00076 0.00000 -0.00167 -0.00167 2.06891 R11 4.70769 -0.00149 0.00000 0.22834 0.22833 4.93602 R12 2.13446 -0.00015 0.00000 0.00004 0.00004 2.13450 R13 2.12404 0.00005 0.00000 -0.00117 -0.00117 2.12288 R14 2.12743 0.00007 0.00000 -0.00097 -0.00097 2.12645 R15 2.13357 -0.00012 0.00000 -0.00135 -0.00135 2.13222 R16 2.91536 0.00035 0.00000 0.00938 0.00937 2.92473 R17 2.12757 0.00000 0.00000 -0.00092 -0.00092 2.12665 R18 2.13349 -0.00030 0.00000 -0.00032 -0.00032 2.13317 R19 2.06026 0.00081 0.00000 -0.00189 -0.00189 2.05837 R20 2.54418 0.01983 0.00000 0.04375 0.04396 2.58814 R21 2.80562 0.00871 0.00000 0.00562 0.00570 2.81132 R22 2.05753 0.00069 0.00000 0.00124 0.00124 2.05876 R23 2.78995 0.00862 0.00000 0.01067 0.01067 2.80061 R24 2.67354 0.00228 0.00000 -0.00782 -0.00793 2.66561 R25 2.30531 -0.00004 0.00000 -0.00067 -0.00067 2.30464 R26 2.67146 0.00024 0.00000 -0.00214 -0.00220 2.66926 R27 2.30552 -0.00078 0.00000 -0.00013 -0.00013 2.30539 A1 1.99452 -0.00037 0.00000 -0.00809 -0.00784 1.98668 A2 1.90754 0.00045 0.00000 0.00925 0.00909 1.91663 A3 1.91825 0.00002 0.00000 0.00594 0.00586 1.92410 A4 1.86853 -0.00068 0.00000 -0.01070 -0.01071 1.85781 A5 1.91630 0.00057 0.00000 0.00060 0.00051 1.91680 A6 1.85277 0.00003 0.00000 0.00351 0.00349 1.85626 A7 2.14085 -0.00101 0.00000 0.00218 0.00130 2.14215 A8 2.06924 0.00091 0.00000 -0.00231 -0.00330 2.06594 A9 1.57716 0.00106 0.00000 0.01988 0.01965 1.59680 A10 2.07304 0.00010 0.00000 -0.00040 -0.00011 2.07293 A11 1.68970 0.00179 0.00000 0.03895 0.03889 1.72859 A12 1.43095 -0.00266 0.00000 -0.11566 -0.11551 1.31544 A13 2.10236 -0.00068 0.00000 0.01048 0.00977 2.11213 A14 2.08325 0.00052 0.00000 -0.00060 -0.00320 2.08005 A15 1.74478 -0.00006 0.00000 -0.02411 -0.02374 1.72104 A16 2.06589 0.00019 0.00000 0.01433 0.01294 2.07883 A17 1.88757 0.00108 0.00000 0.00091 0.00095 1.88852 A18 1.29732 -0.00099 0.00000 -0.06888 -0.06877 1.22855 A19 1.99718 -0.00023 0.00000 -0.00526 -0.00493 1.99225 A20 1.86340 -0.00058 0.00000 -0.00986 -0.00997 1.85343 A21 1.91027 0.00046 0.00000 0.00239 0.00231 1.91257 A22 1.90273 0.00032 0.00000 0.00393 0.00380 1.90652 A23 1.92560 0.00002 0.00000 0.00660 0.00647 1.93207 A24 1.85864 0.00001 0.00000 0.00218 0.00221 1.86085 A25 1.91858 -0.00035 0.00000 0.00496 0.00484 1.92342 A26 1.91225 0.00001 0.00000 0.00785 0.00771 1.91996 A27 1.98915 0.00096 0.00000 -0.00432 -0.00399 1.98516 A28 1.85364 0.00032 0.00000 0.00517 0.00516 1.85880 A29 1.91658 -0.00024 0.00000 -0.00268 -0.00284 1.91374 A30 1.86818 -0.00073 0.00000 -0.01060 -0.01063 1.85755 A31 1.99868 0.00045 0.00000 -0.00659 -0.00637 1.99231 A32 1.91993 0.00014 0.00000 0.01079 0.01071 1.93064 A33 1.90559 0.00000 0.00000 0.00472 0.00460 1.91019 A34 1.90985 -0.00030 0.00000 -0.00297 -0.00311 1.90674 A35 1.86391 -0.00045 0.00000 -0.00757 -0.00753 1.85637 A36 1.86013 0.00013 0.00000 0.00167 0.00163 1.86176 A37 1.44354 -0.00010 0.00000 -0.01931 -0.01945 1.42409 A38 1.89418 -0.00154 0.00000 -0.04317 -0.04316 1.85102 A39 1.52846 0.00235 0.00000 0.01268 0.01236 1.54081 A40 2.26037 0.00092 0.00000 0.00160 0.00015 2.26052 A41 2.12596 0.00204 0.00000 0.02122 0.02085 2.14681 A42 1.88507 -0.00296 0.00000 -0.01322 -0.01334 1.87173 A43 1.73626 -0.00123 0.00000 0.02730 0.02730 1.76356 A44 1.44937 -0.00001 0.00000 -0.05168 -0.05158 1.39780 A45 1.54929 0.00191 0.00000 -0.00597 -0.00575 1.54354 A46 2.26806 0.00090 0.00000 -0.00527 -0.00521 2.26285 A47 1.89422 -0.00304 0.00000 -0.00379 -0.00379 1.89042 A48 2.12084 0.00214 0.00000 0.00953 0.00867 2.12951 A49 1.88791 0.00045 0.00000 0.00195 0.00196 1.88987 A50 2.36079 0.00088 0.00000 -0.00145 -0.00148 2.35932 A51 2.03435 -0.00133 0.00000 -0.00036 -0.00038 2.03396 A52 1.88722 0.00097 0.00000 0.00825 0.00838 1.89561 A53 2.35809 0.00037 0.00000 -0.00069 -0.00076 2.35733 A54 2.03779 -0.00133 0.00000 -0.00749 -0.00757 2.03022 A55 1.86932 0.00459 0.00000 0.00705 0.00700 1.87632 D1 -0.59326 -0.00060 0.00000 -0.02337 -0.02343 -0.61669 D2 2.53797 -0.00041 0.00000 -0.08470 -0.08466 2.45331 D3 1.12304 0.00212 0.00000 0.03618 0.03610 1.15914 D4 1.49983 -0.00139 0.00000 -0.03577 -0.03583 1.46400 D5 -1.65213 -0.00120 0.00000 -0.09710 -0.09706 -1.74919 D6 -3.06706 0.00132 0.00000 0.02378 0.02370 -3.04336 D7 -2.75660 -0.00109 0.00000 -0.02285 -0.02289 -2.77949 D8 0.37462 -0.00090 0.00000 -0.08418 -0.08412 0.29051 D9 -1.04030 0.00163 0.00000 0.03670 0.03664 -1.00366 D10 -0.03499 0.00017 0.00000 0.01373 0.01372 -0.02127 D11 2.07174 0.00002 0.00000 0.00846 0.00852 2.08025 D12 -2.20631 -0.00005 0.00000 0.00699 0.00697 -2.19934 D13 -2.14979 0.00032 0.00000 0.01476 0.01468 -2.13511 D14 -0.04306 0.00017 0.00000 0.00948 0.00948 -0.03358 D15 1.96208 0.00010 0.00000 0.00801 0.00793 1.97002 D16 2.12940 0.00036 0.00000 0.01609 0.01607 2.14547 D17 -2.04706 0.00022 0.00000 0.01081 0.01087 -2.03619 D18 -0.04192 0.00015 0.00000 0.00934 0.00933 -0.03259 D19 2.74138 0.00109 0.00000 0.01734 0.01736 2.75874 D20 -1.51110 0.00127 0.00000 0.03101 0.03103 -1.48006 D21 0.58136 0.00098 0.00000 0.02018 0.02028 0.60164 D22 -0.38983 0.00088 0.00000 0.07881 0.07885 -0.31098 D23 1.64089 0.00107 0.00000 0.09248 0.09251 1.73340 D24 -2.54984 0.00077 0.00000 0.08165 0.08176 -2.46809 D25 1.08628 -0.00118 0.00000 -0.03236 -0.03234 1.05395 D26 3.11700 -0.00099 0.00000 -0.01869 -0.01867 3.09833 D27 -1.07373 -0.00129 0.00000 -0.02952 -0.02943 -1.10316 D28 -1.09128 -0.00033 0.00000 -0.00664 -0.00664 -1.09792 D29 1.16813 0.00061 0.00000 -0.01854 -0.01897 1.14917 D30 -2.98643 0.00247 0.00000 -0.00270 -0.00268 -2.98911 D31 1.05506 -0.00104 0.00000 0.00179 0.00246 1.05752 D32 -2.96872 -0.00011 0.00000 -0.01011 -0.00987 -2.97858 D33 -0.84009 0.00176 0.00000 0.00573 0.00641 -0.83367 D34 3.11830 -0.00127 0.00000 -0.00929 -0.00957 3.10873 D35 -0.90547 -0.00033 0.00000 -0.02119 -0.02190 -0.92737 D36 1.22315 0.00154 0.00000 -0.00535 -0.00561 1.21754 D37 0.66625 0.00034 0.00000 0.00181 0.00187 0.66811 D38 -1.41856 0.00101 0.00000 0.01501 0.01507 -1.40350 D39 2.82939 0.00080 0.00000 0.00629 0.00638 2.83577 D40 -2.74745 0.00051 0.00000 0.10572 0.10545 -2.64200 D41 1.45092 0.00117 0.00000 0.11893 0.11865 1.56957 D42 -0.58430 0.00096 0.00000 0.11021 0.10996 -0.47435 D43 -1.39413 -0.00063 0.00000 0.01361 0.01379 -1.38034 D44 2.80425 0.00003 0.00000 0.02682 0.02699 2.83124 D45 0.76902 -0.00018 0.00000 0.01810 0.01830 0.78732 D46 -0.67730 -0.00061 0.00000 -0.00567 -0.00571 -0.68301 D47 -2.83652 -0.00065 0.00000 -0.00539 -0.00529 -2.84181 D48 1.41120 -0.00089 0.00000 -0.01632 -0.01623 1.39497 D49 2.73374 -0.00083 0.00000 -0.10630 -0.10675 2.62699 D50 0.57452 -0.00087 0.00000 -0.10601 -0.10633 0.46819 D51 -1.46094 -0.00111 0.00000 -0.11694 -0.11727 -1.57821 D52 1.30948 -0.00026 0.00000 -0.03018 -0.03019 1.27929 D53 -0.84974 -0.00030 0.00000 -0.02989 -0.02977 -0.87951 D54 -2.88520 -0.00054 0.00000 -0.04082 -0.04071 -2.92591 D55 -1.12338 -0.00033 0.00000 0.01480 0.01409 -1.10928 D56 1.13359 0.00044 0.00000 0.00544 0.00539 1.13897 D57 3.02180 -0.00200 0.00000 -0.00705 -0.00740 3.01441 D58 2.94649 -0.00002 0.00000 0.01537 0.01512 2.96161 D59 -1.07973 0.00075 0.00000 0.00602 0.00641 -1.07332 D60 0.80849 -0.00169 0.00000 -0.00648 -0.00637 0.80211 D61 0.93416 0.00017 0.00000 0.01611 0.01609 0.95024 D62 -3.09207 0.00094 0.00000 0.00675 0.00738 -3.08468 D63 -1.20385 -0.00150 0.00000 -0.00574 -0.00540 -1.20925 D64 0.05520 -0.00021 0.00000 -0.00610 -0.00608 0.04912 D65 2.21980 0.00006 0.00000 0.00099 0.00094 2.22074 D66 -2.05644 -0.00017 0.00000 -0.00255 -0.00263 -2.05907 D67 -2.10590 -0.00026 0.00000 -0.00739 -0.00734 -2.11324 D68 0.05870 0.00001 0.00000 -0.00030 -0.00032 0.05838 D69 2.06565 -0.00022 0.00000 -0.00384 -0.00389 2.06176 D70 2.17231 -0.00012 0.00000 -0.00641 -0.00631 2.16601 D71 -1.94627 0.00015 0.00000 0.00068 0.00072 -1.94556 D72 0.06067 -0.00008 0.00000 -0.00285 -0.00286 0.05782 D73 -0.01073 -0.00002 0.00000 -0.00131 -0.00125 -0.01198 D74 -1.56121 0.00088 0.00000 0.04455 0.04450 -1.51670 D75 1.59306 0.00106 0.00000 0.00093 0.00112 1.59418 D76 1.66314 -0.00110 0.00000 -0.06425 -0.06409 1.59905 D77 0.11266 -0.00020 0.00000 -0.01838 -0.01834 0.09432 D78 -3.01627 -0.00003 0.00000 -0.06200 -0.06172 -3.07798 D79 -1.64356 -0.00104 0.00000 0.00427 0.00410 -1.63946 D80 3.08914 -0.00013 0.00000 0.05014 0.04986 3.13900 D81 -0.03978 0.00004 0.00000 0.00652 0.00648 -0.03330 D82 -1.87493 0.00102 0.00000 0.03590 0.03593 -1.83900 D83 1.25195 0.00106 0.00000 0.04241 0.04236 1.29431 D84 3.01412 -0.00004 0.00000 0.05399 0.05436 3.06848 D85 -0.14217 0.00000 0.00000 0.06050 0.06079 -0.08138 D86 0.02230 -0.00003 0.00000 -0.00628 -0.00629 0.01601 D87 -3.13399 0.00001 0.00000 0.00024 0.00014 -3.13385 D88 1.78230 -0.00072 0.00000 0.02236 0.02246 1.80476 D89 -1.34043 -0.00083 0.00000 0.01307 0.01316 -1.32727 D90 0.04417 0.00004 0.00000 -0.00431 -0.00427 0.03990 D91 -3.07856 -0.00007 0.00000 -0.01361 -0.01357 -3.09213 D92 -3.08603 0.00020 0.00000 -0.04341 -0.04355 -3.12958 D93 0.07443 0.00009 0.00000 -0.05271 -0.05285 0.02158 D94 -0.02908 -0.00019 0.00000 0.00010 0.00006 -0.02902 D95 3.09767 -0.00009 0.00000 0.00739 0.00737 3.10503 D96 0.00555 0.00006 0.00000 0.00334 0.00344 0.00899 D97 -3.12442 0.00002 0.00000 -0.00184 -0.00166 -3.12608 Item Value Threshold Converged? Maximum Force 0.019829 0.000450 NO RMS Force 0.002066 0.000300 NO Maximum Displacement 0.213733 0.001800 NO RMS Displacement 0.042393 0.001200 NO Predicted change in Energy=-4.356609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.933346 -2.318399 -2.898768 2 6 0 3.338429 -2.460554 -3.210557 3 6 0 2.507484 0.124664 -3.025884 4 6 0 1.459158 -0.850789 -2.809731 5 1 0 1.311337 -2.806892 -3.704187 6 1 0 1.691017 -2.855940 -1.942067 7 1 0 0.666192 -0.727180 -3.604561 8 1 0 0.953398 -0.677807 -1.821672 9 6 0 4.036899 -1.558975 -4.096494 10 1 0 5.143061 -1.593355 -3.892884 11 1 0 3.897885 -1.885447 -5.167569 12 6 0 3.538240 -0.095993 -4.016550 13 1 0 4.415165 0.585438 -3.834558 14 1 0 3.136580 0.159451 -5.040105 15 1 0 2.429959 1.106401 -2.547538 16 1 0 3.908771 -3.247070 -2.700354 17 6 0 3.615567 0.038019 -0.662128 18 1 0 2.637561 0.415029 -0.365787 19 6 0 4.139273 -1.221101 -0.535206 20 1 0 3.667632 -2.137997 -0.183411 21 6 0 5.541456 -1.192701 -1.014228 22 6 0 4.697170 0.914698 -1.186314 23 8 0 5.856766 0.132168 -1.381697 24 8 0 6.423643 -2.022504 -1.157434 25 8 0 4.787541 2.096863 -1.473755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446263 0.000000 3 C 2.512838 2.721751 0.000000 4 C 1.544883 2.506724 1.448178 0.000000 5 H 1.128813 2.114880 3.238037 2.155978 0.000000 6 H 1.123811 2.116450 3.274947 2.197096 1.803227 7 H 2.153091 3.209467 2.109708 1.129526 2.179757 8 H 2.193622 3.285660 2.123504 1.123378 2.864435 9 C 2.536969 1.444158 2.513953 2.966823 3.023225 10 H 3.437474 2.115255 3.263364 3.910981 4.023728 11 H 3.032213 2.115097 3.249704 3.546450 3.111395 12 C 2.960441 2.506133 1.446571 2.519665 3.522164 13 H 3.932862 3.290412 2.122619 3.442528 4.599853 14 H 3.488959 3.201939 2.110464 2.967978 3.730332 15 H 3.478396 3.740064 1.094820 2.200407 4.231195 16 H 2.191826 1.097363 3.665811 3.428517 2.819237 17 C 3.658570 3.579688 2.612029 3.170533 4.759949 18 H 3.792564 4.105230 2.679057 2.993960 4.825408 19 C 3.414176 3.055339 3.267612 3.534630 4.533695 20 H 3.226989 3.062030 3.813821 3.664945 4.288986 21 C 4.223404 3.359262 3.871330 4.472795 5.266440 22 C 4.585209 4.163660 2.966967 4.029535 5.626169 23 O 4.868266 4.050798 3.731098 4.726991 5.890073 24 O 4.825201 3.731722 4.841253 5.361820 5.765144 25 O 5.447167 5.087874 3.390771 4.642372 6.411367 6 7 8 9 10 6 H 0.000000 7 H 2.888905 0.000000 8 H 2.302790 1.806549 0.000000 9 C 3.439018 3.506502 3.931826 0.000000 10 H 4.161300 4.568999 4.762502 1.125270 0.000000 11 H 4.026908 3.772058 4.617730 1.128322 1.805714 12 C 3.915740 2.969309 3.440553 1.547698 2.198372 13 H 4.779706 3.978777 4.198968 2.193218 2.297907 14 H 4.558517 2.991608 3.978140 2.157305 2.900761 15 H 4.075877 2.755030 2.427037 3.476457 4.057039 16 H 2.376219 4.204968 4.013406 2.194377 2.383353 17 C 3.703665 4.235830 2.990667 3.810877 3.928410 18 H 3.752312 3.959874 2.479979 4.446686 4.769859 19 C 3.262807 4.661243 3.478499 3.578744 3.524225 20 H 2.741408 4.764800 3.490433 3.972889 4.029108 21 C 4.295711 5.540283 4.686935 3.449378 2.933581 22 C 4.881171 4.979204 4.117715 3.876102 3.716809 23 O 5.157157 5.711538 4.989254 3.679947 3.129356 24 O 4.869088 6.388626 5.672125 3.814378 3.050696 25 O 5.859866 5.431489 4.745575 4.561510 4.426770 11 12 13 14 15 11 H 0.000000 12 C 2.157855 0.000000 13 H 2.854780 1.125374 0.000000 14 H 2.185736 1.128825 1.808200 0.000000 15 H 4.239165 2.198189 2.422575 2.758426 0.000000 16 H 2.818029 3.434961 4.028768 4.204177 4.600320 17 C 4.906977 3.357989 3.317128 4.405775 2.470198 18 H 5.471537 3.794791 3.901447 4.707822 2.298071 19 C 4.685980 3.707676 3.771661 4.817201 3.519730 20 H 4.995861 4.345052 4.615927 5.398866 4.200839 21 C 4.520117 3.772212 3.519172 4.880515 4.161529 22 C 4.932551 3.221002 2.683493 4.225819 2.651401 23 O 4.716017 3.517112 2.881006 4.558959 3.748510 24 O 4.741247 4.495725 4.242916 5.535417 5.260413 25 O 5.504048 3.582621 2.827801 4.381562 2.773485 16 17 18 19 20 16 H 0.000000 17 C 3.877131 0.000000 18 H 4.525168 1.089242 0.000000 19 C 2.974146 1.369584 2.227277 0.000000 20 H 2.761012 2.228660 2.759031 1.089451 0.000000 21 C 3.119152 2.312509 3.381993 1.482021 2.257223 22 C 4.498244 1.487684 2.272646 2.301484 3.374124 23 O 4.117377 2.355762 3.387530 2.344710 3.373699 24 O 3.194487 3.518007 4.571945 2.499552 2.925346 25 O 5.552873 2.504217 2.945941 3.508562 4.566533 21 22 23 24 25 21 C 0.000000 22 C 2.276744 0.000000 23 O 1.410579 1.412512 0.000000 24 O 1.219563 3.407154 2.239253 0.000000 25 O 3.405993 1.219960 2.238692 4.443655 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.515146 0.667924 -0.758474 2 6 0 -1.687006 1.344431 0.215281 3 6 0 -1.277825 -1.343891 0.099425 4 6 0 -2.293496 -0.860023 -0.812443 5 1 0 -3.604817 0.824127 -0.508600 6 1 0 -2.357569 1.112176 -1.778651 7 1 0 -3.285404 -1.331723 -0.548915 8 1 0 -2.060514 -1.169669 -1.866870 9 6 0 -1.332652 0.753421 1.484428 10 1 0 -0.402978 1.238304 1.892872 11 1 0 -2.150047 0.941037 2.239263 12 6 0 -1.136059 -0.780560 1.424237 13 1 0 -0.132937 -1.043463 1.861380 14 1 0 -1.914683 -1.228031 2.108167 15 1 0 -0.716984 -2.248361 -0.157525 16 1 0 -1.258462 2.318754 -0.051645 17 6 0 0.836377 -0.698676 -1.292173 18 1 0 0.404005 -1.419850 -1.984568 19 6 0 0.846902 0.669524 -1.352810 20 1 0 0.359799 1.337736 -2.062124 21 6 0 1.641111 1.180181 -0.210510 22 6 0 1.670100 -1.094789 -0.125467 23 8 0 2.148973 0.075318 0.504392 24 8 0 1.924190 2.285165 0.221012 25 8 0 2.002682 -2.155019 0.378127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1362913 0.7208116 0.5950820 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.7443226335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.002975 0.004467 -0.000784 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.103507353305E-02 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0000 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 0.001333750 -0.005669889 -0.002910760 2 6 0.000584168 0.002428786 0.006387935 3 6 -0.001992385 0.000325934 0.000557590 4 6 -0.002008809 0.004923651 -0.001005251 5 1 -0.000034475 0.001045803 -0.000442555 6 1 -0.000241336 -0.000393491 -0.000189745 7 1 0.000498451 -0.001303009 -0.000321788 8 1 -0.000319468 0.000678341 -0.000256727 9 6 0.000266513 -0.004238220 -0.002155586 10 1 0.000018139 -0.000456555 -0.000370542 11 1 -0.000826109 0.000750094 -0.000036771 12 6 -0.000674434 0.003540839 -0.000907215 13 1 -0.000693116 0.000746033 0.000123432 14 1 -0.000036468 -0.001622240 -0.000173303 15 1 0.003207237 -0.000290922 0.003857722 16 1 0.001496371 0.002063907 0.002798608 17 6 0.004305672 -0.014623964 0.001160064 18 1 0.000111692 -0.000118925 -0.000432399 19 6 -0.011396598 0.005975288 -0.004589398 20 1 0.000079579 0.000907827 0.000797485 21 6 0.003156283 0.000796318 0.000299984 22 6 0.004343635 0.003563238 -0.001999519 23 8 -0.000734372 0.002043263 -0.000826817 24 8 -0.000105833 0.000334520 0.000096461 25 8 -0.000338087 -0.001406628 0.000539093 ------------------------------------------------------------------- Cartesian Forces: Max 0.014623964 RMS 0.003022055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010527231 RMS 0.001237118 Search for a saddle point. Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02483 -0.00286 0.00104 0.00297 0.00404 Eigenvalues --- 0.01046 0.01304 0.01343 0.01602 0.01965 Eigenvalues --- 0.02101 0.02298 0.02368 0.02642 0.02952 Eigenvalues --- 0.02975 0.03130 0.03481 0.03632 0.03658 Eigenvalues --- 0.03682 0.03871 0.03920 0.04007 0.04268 Eigenvalues --- 0.04444 0.05105 0.05522 0.05566 0.06291 Eigenvalues --- 0.06759 0.06817 0.07243 0.08134 0.08415 Eigenvalues --- 0.08633 0.09260 0.10807 0.11352 0.14289 Eigenvalues --- 0.17497 0.18883 0.21263 0.25626 0.26997 Eigenvalues --- 0.30439 0.31874 0.32188 0.32298 0.32314 Eigenvalues --- 0.32598 0.32745 0.33532 0.33672 0.34180 Eigenvalues --- 0.34395 0.34806 0.36502 0.39504 0.40998 Eigenvalues --- 0.44498 0.45443 0.55030 0.56305 0.62909 Eigenvalues --- 1.07872 1.19347 1.43398 1.49904 Eigenvectors required to have negative eigenvalues: R11 R7 R20 A18 D78 1 0.67347 0.64567 -0.10441 -0.08056 -0.06090 A38 D46 D37 D41 D52 1 -0.06079 0.05678 -0.05554 0.05530 0.05521 RFO step: Lambda0=2.414035048D-04 Lambda=-8.44862463D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.04418877 RMS(Int)= 0.00154486 Iteration 2 RMS(Cart)= 0.00160498 RMS(Int)= 0.00044316 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00044316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73304 -0.00105 0.00000 -0.00545 -0.00508 2.72796 R2 2.91941 0.00313 0.00000 0.02124 0.02169 2.94109 R3 2.13315 -0.00012 0.00000 -0.00300 -0.00300 2.13015 R4 2.12369 0.00008 0.00000 -0.00219 -0.00219 2.12150 R5 2.72906 -0.00005 0.00000 -0.00053 -0.00066 2.72841 R6 2.07371 0.00060 0.00000 0.00067 0.00067 2.07439 R7 5.77375 -0.00353 0.00000 -0.15002 -0.14994 5.62382 R8 2.73666 -0.00050 0.00000 -0.00822 -0.00823 2.72843 R9 2.73362 0.00008 0.00000 -0.00713 -0.00697 2.72665 R10 2.06891 0.00120 0.00000 0.00034 0.00034 2.06925 R11 4.93602 -0.00120 0.00000 0.16897 0.16865 5.10467 R12 2.13450 -0.00027 0.00000 -0.00248 -0.00248 2.13201 R13 2.12288 0.00002 0.00000 -0.00179 -0.00179 2.12108 R14 2.12645 -0.00004 0.00000 -0.00274 -0.00274 2.12371 R15 2.13222 -0.00008 0.00000 -0.00315 -0.00315 2.12907 R16 2.92473 0.00238 0.00000 0.02264 0.02267 2.94740 R17 2.12665 -0.00007 0.00000 -0.00269 -0.00269 2.12396 R18 2.13317 -0.00020 0.00000 -0.00243 -0.00243 2.13074 R19 2.05837 -0.00026 0.00000 0.00132 0.00132 2.05969 R20 2.58814 -0.01053 0.00000 -0.04161 -0.04203 2.54611 R21 2.81132 0.00454 0.00000 -0.00001 0.00010 2.81142 R22 2.05876 -0.00054 0.00000 0.00141 0.00141 2.06017 R23 2.80061 0.00413 0.00000 0.00999 0.00994 2.81056 R24 2.66561 0.00048 0.00000 0.00174 0.00162 2.66723 R25 2.30464 -0.00032 0.00000 -0.00224 -0.00224 2.30239 R26 2.66926 -0.00267 0.00000 -0.00165 -0.00168 2.66758 R27 2.30539 -0.00152 0.00000 -0.00274 -0.00274 2.30265 A1 1.98668 -0.00047 0.00000 -0.00764 -0.00719 1.97949 A2 1.91663 0.00045 0.00000 0.00982 0.00964 1.92627 A3 1.92410 0.00010 0.00000 0.00816 0.00793 1.93204 A4 1.85781 0.00050 0.00000 -0.01128 -0.01141 1.84640 A5 1.91680 -0.00057 0.00000 -0.00615 -0.00625 1.91056 A6 1.85626 0.00004 0.00000 0.00760 0.00755 1.86380 A7 2.14215 0.00006 0.00000 -0.01268 -0.01468 2.12747 A8 2.06594 0.00021 0.00000 0.02075 0.02148 2.08742 A9 1.59680 0.00097 0.00000 0.05417 0.05474 1.65154 A10 2.07293 -0.00025 0.00000 -0.01089 -0.01058 2.06236 A11 1.72859 -0.00009 0.00000 0.03213 0.03241 1.76100 A12 1.31544 -0.00067 0.00000 -0.12829 -0.12846 1.18698 A13 2.11213 0.00010 0.00000 -0.00175 -0.00303 2.10910 A14 2.08005 0.00019 0.00000 0.02149 0.01977 2.09982 A15 1.72104 0.00059 0.00000 0.00410 0.00407 1.72511 A16 2.07883 -0.00023 0.00000 -0.00271 -0.00567 2.07315 A17 1.88852 -0.00077 0.00000 -0.02897 -0.02837 1.86015 A18 1.22855 -0.00021 0.00000 -0.07339 -0.07345 1.15510 A19 1.99225 -0.00050 0.00000 -0.00567 -0.00564 1.98661 A20 1.85343 0.00038 0.00000 -0.01171 -0.01164 1.84179 A21 1.91257 -0.00042 0.00000 -0.00253 -0.00259 1.90998 A22 1.90652 0.00049 0.00000 0.00836 0.00826 1.91478 A23 1.93207 0.00009 0.00000 0.00552 0.00550 1.93757 A24 1.86085 0.00000 0.00000 0.00630 0.00623 1.86709 A25 1.92342 -0.00011 0.00000 0.00386 0.00368 1.92710 A26 1.91996 0.00043 0.00000 0.01235 0.01226 1.93222 A27 1.98516 -0.00029 0.00000 -0.00711 -0.00691 1.97825 A28 1.85880 0.00006 0.00000 0.00850 0.00844 1.86724 A29 1.91374 -0.00040 0.00000 -0.00127 -0.00108 1.91265 A30 1.85755 0.00034 0.00000 -0.01582 -0.01608 1.84147 A31 1.99231 -0.00064 0.00000 -0.00757 -0.00703 1.98528 A32 1.93064 -0.00019 0.00000 0.00007 -0.00007 1.93057 A33 1.91019 0.00054 0.00000 0.01097 0.01065 1.92084 A34 1.90674 0.00002 0.00000 0.00279 0.00278 1.90952 A35 1.85637 0.00021 0.00000 -0.01650 -0.01678 1.83959 A36 1.86176 0.00013 0.00000 0.01102 0.01107 1.87283 A37 1.42409 -0.00074 0.00000 -0.02983 -0.02956 1.39453 A38 1.85102 0.00124 0.00000 -0.01091 -0.01124 1.83979 A39 1.54081 -0.00067 0.00000 -0.01601 -0.01594 1.52487 A40 2.26052 -0.00051 0.00000 0.00721 0.00625 2.26677 A41 2.14681 -0.00108 0.00000 -0.01909 -0.01982 2.12699 A42 1.87173 0.00159 0.00000 0.01729 0.01721 1.88893 A43 1.76356 0.00107 0.00000 0.02135 0.02084 1.78441 A44 1.39780 -0.00017 0.00000 -0.02686 -0.02680 1.37099 A45 1.54354 -0.00002 0.00000 -0.01645 -0.01607 1.52747 A46 2.26285 0.00012 0.00000 0.00550 0.00552 2.26837 A47 1.89042 -0.00048 0.00000 -0.00536 -0.00526 1.88516 A48 2.12951 0.00039 0.00000 -0.00089 -0.00137 2.12814 A49 1.88987 0.00077 0.00000 0.00084 0.00073 1.89061 A50 2.35932 -0.00023 0.00000 -0.00242 -0.00238 2.35694 A51 2.03396 -0.00054 0.00000 0.00162 0.00166 2.03562 A52 1.89561 0.00016 0.00000 -0.00773 -0.00760 1.88801 A53 2.35733 -0.00039 0.00000 0.00086 0.00079 2.35812 A54 2.03022 0.00024 0.00000 0.00688 0.00682 2.03704 A55 1.87632 -0.00201 0.00000 -0.00454 -0.00467 1.87166 D1 -0.61669 -0.00180 0.00000 -0.05440 -0.05414 -0.67083 D2 2.45331 -0.00151 0.00000 -0.10133 -0.10164 2.35167 D3 1.15914 -0.00126 0.00000 0.01797 0.01813 1.17727 D4 1.46400 -0.00116 0.00000 -0.06690 -0.06667 1.39733 D5 -1.74919 -0.00087 0.00000 -0.11383 -0.11417 -1.86336 D6 -3.04336 -0.00062 0.00000 0.00547 0.00560 -3.03776 D7 -2.77949 -0.00078 0.00000 -0.04697 -0.04672 -2.82621 D8 0.29051 -0.00049 0.00000 -0.09390 -0.09422 0.19629 D9 -1.00366 -0.00024 0.00000 0.02541 0.02555 -0.97811 D10 -0.02127 0.00021 0.00000 0.01702 0.01703 -0.00424 D11 2.08025 0.00080 0.00000 0.01597 0.01603 2.09628 D12 -2.19934 0.00080 0.00000 0.01594 0.01598 -2.18336 D13 -2.13511 -0.00040 0.00000 0.01722 0.01717 -2.11794 D14 -0.03358 0.00018 0.00000 0.01618 0.01617 -0.01741 D15 1.97002 0.00018 0.00000 0.01615 0.01612 1.98613 D16 2.14547 -0.00044 0.00000 0.01735 0.01739 2.16286 D17 -2.03619 0.00014 0.00000 0.01631 0.01639 -2.01980 D18 -0.03259 0.00014 0.00000 0.01628 0.01633 -0.01626 D19 2.75874 0.00103 0.00000 0.04993 0.04994 2.80868 D20 -1.48006 0.00130 0.00000 0.07003 0.07010 -1.40996 D21 0.60164 0.00185 0.00000 0.05384 0.05360 0.65523 D22 -0.31098 0.00072 0.00000 0.09581 0.09553 -0.21546 D23 1.73340 0.00099 0.00000 0.11591 0.11569 1.84909 D24 -2.46809 0.00154 0.00000 0.09972 0.09918 -2.36891 D25 1.05395 -0.00010 0.00000 -0.03425 -0.03435 1.01960 D26 3.09833 0.00017 0.00000 -0.01414 -0.01419 3.08414 D27 -1.10316 0.00072 0.00000 -0.03033 -0.03070 -1.13385 D28 -1.09792 -0.00037 0.00000 -0.00004 -0.00087 -1.09879 D29 1.14917 -0.00034 0.00000 0.00118 0.00017 1.14934 D30 -2.98911 0.00008 0.00000 0.00789 0.00717 -2.98194 D31 1.05752 -0.00012 0.00000 0.00266 0.00334 1.06086 D32 -2.97858 -0.00009 0.00000 0.00388 0.00438 -2.97420 D33 -0.83367 0.00033 0.00000 0.01059 0.01138 -0.82229 D34 3.10873 -0.00040 0.00000 -0.02096 -0.02077 3.08796 D35 -0.92737 -0.00036 0.00000 -0.01974 -0.01973 -0.94710 D36 1.21754 0.00006 0.00000 -0.01303 -0.01273 1.20481 D37 0.66811 0.00138 0.00000 0.02113 0.02106 0.68917 D38 -1.40350 0.00087 0.00000 0.03380 0.03369 -1.36980 D39 2.83577 0.00052 0.00000 0.01784 0.01769 2.85346 D40 -2.64200 0.00179 0.00000 0.13773 0.13842 -2.50358 D41 1.56957 0.00127 0.00000 0.15039 0.15106 1.72063 D42 -0.47435 0.00092 0.00000 0.13444 0.13505 -0.33929 D43 -1.38034 0.00187 0.00000 0.05545 0.05509 -1.32524 D44 2.83124 0.00135 0.00000 0.06811 0.06773 2.89897 D45 0.78732 0.00100 0.00000 0.05216 0.05172 0.83905 D46 -0.68301 -0.00134 0.00000 -0.02108 -0.02107 -0.70408 D47 -2.84181 -0.00073 0.00000 -0.01916 -0.01944 -2.86125 D48 1.39497 -0.00111 0.00000 -0.03929 -0.03954 1.35544 D49 2.62699 -0.00178 0.00000 -0.13989 -0.13909 2.48791 D50 0.46819 -0.00118 0.00000 -0.13797 -0.13746 0.33073 D51 -1.57821 -0.00155 0.00000 -0.15810 -0.15755 -1.73577 D52 1.27929 -0.00111 0.00000 -0.03953 -0.03942 1.23987 D53 -0.87951 -0.00051 0.00000 -0.03761 -0.03779 -0.91730 D54 -2.92591 -0.00088 0.00000 -0.05774 -0.05789 -2.98380 D55 -1.10928 0.00024 0.00000 -0.01349 -0.01395 -1.12323 D56 1.13897 -0.00042 0.00000 -0.01391 -0.01447 1.12451 D57 3.01441 0.00111 0.00000 -0.00121 -0.00166 3.01275 D58 2.96161 0.00015 0.00000 -0.00105 -0.00062 2.96099 D59 -1.07332 -0.00051 0.00000 -0.00147 -0.00114 -1.07446 D60 0.80211 0.00102 0.00000 0.01123 0.01167 0.81379 D61 0.95024 0.00025 0.00000 0.00932 0.00900 0.95925 D62 -3.08468 -0.00041 0.00000 0.00890 0.00848 -3.07620 D63 -1.20925 0.00112 0.00000 0.02160 0.02129 -1.18796 D64 0.04912 -0.00021 0.00000 -0.01580 -0.01591 0.03321 D65 2.22074 -0.00091 0.00000 -0.01905 -0.01896 2.20178 D66 -2.05907 -0.00064 0.00000 -0.01345 -0.01349 -2.07256 D67 -2.11324 0.00045 0.00000 -0.01472 -0.01491 -2.12815 D68 0.05838 -0.00025 0.00000 -0.01798 -0.01797 0.04042 D69 2.06176 0.00002 0.00000 -0.01237 -0.01249 2.04926 D70 2.16601 0.00040 0.00000 -0.01567 -0.01579 2.15022 D71 -1.94556 -0.00031 0.00000 -0.01892 -0.01884 -1.96440 D72 0.05782 -0.00003 0.00000 -0.01331 -0.01337 0.04445 D73 -0.01198 0.00033 0.00000 0.00673 0.00639 -0.00559 D74 -1.51670 -0.00034 0.00000 0.02360 0.02359 -1.49311 D75 1.59418 0.00057 0.00000 -0.00482 -0.00504 1.58914 D76 1.59905 0.00022 0.00000 -0.03992 -0.04055 1.55850 D77 0.09432 -0.00045 0.00000 -0.02306 -0.02334 0.07098 D78 -3.07798 0.00046 0.00000 -0.05148 -0.05198 -3.12996 D79 -1.63946 0.00017 0.00000 0.02248 0.02241 -1.61705 D80 3.13900 -0.00050 0.00000 0.03934 0.03962 -3.10457 D81 -0.03330 0.00041 0.00000 0.01092 0.01098 -0.02232 D82 -1.83900 -0.00116 0.00000 0.00904 0.00955 -1.82945 D83 1.29431 -0.00088 0.00000 0.01117 0.01174 1.30606 D84 3.06848 0.00000 0.00000 0.05259 0.05194 3.12042 D85 -0.08138 0.00028 0.00000 0.05472 0.05413 -0.02726 D86 0.01601 0.00002 0.00000 -0.00641 -0.00651 0.00951 D87 -3.13385 0.00031 0.00000 -0.00428 -0.00432 -3.13817 D88 1.80476 0.00048 0.00000 0.00492 0.00460 1.80936 D89 -1.32727 0.00056 0.00000 0.00102 0.00079 -1.32648 D90 0.03990 -0.00062 0.00000 -0.01192 -0.01192 0.02799 D91 -3.09213 -0.00055 0.00000 -0.01582 -0.01573 -3.10786 D92 -3.12958 0.00020 0.00000 -0.03758 -0.03762 3.11599 D93 0.02158 0.00028 0.00000 -0.04148 -0.04143 -0.01986 D94 -0.02902 0.00067 0.00000 0.00761 0.00756 -0.02146 D95 3.10503 0.00061 0.00000 0.01066 0.01055 3.11559 D96 0.00899 -0.00038 0.00000 -0.00079 -0.00080 0.00819 D97 -3.12608 -0.00060 0.00000 -0.00245 -0.00251 -3.12859 Item Value Threshold Converged? Maximum Force 0.010527 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.292000 0.001800 NO RMS Displacement 0.044085 0.001200 NO Predicted change in Energy=-4.515969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.934224 -2.313248 -2.897717 2 6 0 3.351483 -2.428131 -3.146889 3 6 0 2.473438 0.137539 -3.056285 4 6 0 1.432086 -0.840913 -2.849301 5 1 0 1.349206 -2.809871 -3.723403 6 1 0 1.655505 -2.835169 -1.943642 7 1 0 0.662637 -0.757092 -3.670145 8 1 0 0.897279 -0.660444 -1.879116 9 6 0 4.037553 -1.552935 -4.067719 10 1 0 5.143513 -1.563526 -3.868428 11 1 0 3.891225 -1.898654 -5.129991 12 6 0 3.513726 -0.084287 -4.031220 13 1 0 4.375724 0.615437 -3.856273 14 1 0 3.121431 0.119575 -5.068472 15 1 0 2.458820 1.084750 -2.507108 16 1 0 3.953181 -3.122161 -2.545834 17 6 0 3.651895 0.009465 -0.628996 18 1 0 2.671567 0.392318 -0.345537 19 6 0 4.150940 -1.238785 -0.538658 20 1 0 3.671014 -2.163264 -0.216882 21 6 0 5.546883 -1.214192 -1.051251 22 6 0 4.714242 0.897053 -1.173944 23 8 0 5.863011 0.112643 -1.414184 24 8 0 6.418909 -2.048568 -1.218053 25 8 0 4.794037 2.082487 -1.444390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443574 0.000000 3 C 2.514409 2.713270 0.000000 4 C 1.556360 2.508367 1.443823 0.000000 5 H 1.127225 2.118302 3.224309 2.155857 0.000000 6 H 1.122651 2.118920 3.277802 2.201634 1.806103 7 H 2.152951 3.208747 2.110968 1.128212 2.165206 8 H 2.201037 3.279494 2.122918 1.122428 2.868043 9 C 2.524079 1.443811 2.515384 2.963103 2.987583 10 H 3.435680 2.116490 3.268409 3.916054 3.996394 11 H 2.997464 2.122348 3.233645 3.516778 3.044777 12 C 2.957689 2.510373 1.442880 2.510506 3.494096 13 H 3.931532 3.288708 2.118268 3.435106 4.572767 14 H 3.469908 3.199408 2.114028 2.949770 3.678538 15 H 3.460372 3.680558 1.094998 2.208950 4.228321 16 H 2.203259 1.097718 3.616053 3.413518 2.874870 17 C 3.673212 3.517372 2.701277 3.252761 4.777697 18 H 3.791752 4.032963 2.729894 3.053851 4.838660 19 C 3.410786 2.975995 3.323662 3.590201 4.523342 20 H 3.197783 2.959256 3.845789 3.700141 4.254948 21 C 4.203411 3.268811 3.910677 4.505982 5.225617 22 C 4.583223 4.099570 3.023454 4.074297 5.618229 23 O 4.849865 3.970589 3.766473 4.754148 5.852180 24 O 4.796220 3.643292 4.870821 5.384032 5.705983 25 O 5.441799 5.032409 3.430191 4.671483 6.402806 6 7 8 9 10 6 H 0.000000 7 H 2.878369 0.000000 8 H 2.304019 1.808917 0.000000 9 C 3.439474 3.490199 3.930375 0.000000 10 H 4.181875 4.557181 4.775292 1.123822 0.000000 11 H 4.003539 3.722646 4.589669 1.126657 1.808888 12 C 3.921520 2.951567 3.436466 1.559697 2.207001 13 H 4.792122 3.963016 4.199595 2.204746 2.310309 14 H 4.543569 2.961339 3.965762 2.153619 2.891669 15 H 4.040864 2.823351 2.424559 3.447505 4.009256 16 H 2.392554 4.205390 3.980339 2.187630 2.365478 17 C 3.715617 4.332651 3.098305 3.796662 3.897838 18 H 3.742058 4.050921 2.570656 4.416397 4.727219 19 C 3.278661 4.712377 3.566177 3.544830 3.489703 20 H 2.737779 4.790895 3.565824 3.916095 3.982679 21 C 4.308915 5.560881 4.755083 3.389971 2.867268 22 C 4.886491 5.038126 4.182376 3.851530 3.674094 23 O 5.164594 5.734953 5.047011 3.625975 3.057865 24 O 4.882135 6.388688 5.731692 3.746612 2.981004 25 O 5.855167 5.485039 4.785121 4.546473 4.392210 11 12 13 14 15 11 H 0.000000 12 C 2.154468 0.000000 13 H 2.859676 1.123949 0.000000 14 H 2.160929 1.127540 1.813438 0.000000 15 H 4.222796 2.191436 2.390611 2.816239 0.000000 16 H 2.859839 3.410010 3.983143 4.190986 4.464607 17 C 4.894605 3.406319 3.362506 4.472411 2.471229 18 H 5.443080 3.810596 3.908862 4.752145 2.279717 19 C 4.645774 3.733216 3.807261 4.839860 3.483803 20 H 4.925155 4.346960 4.632814 5.389928 4.155015 21 C 4.454864 3.780295 3.547859 4.878505 4.115918 22 C 4.913618 3.250891 2.718233 4.278886 2.626686 23 O 4.662669 3.522329 2.903209 4.568384 3.705130 24 O 4.659927 4.495820 4.269863 5.513613 5.211684 25 O 5.499837 3.609127 2.853840 4.447989 2.752832 16 17 18 19 20 16 H 0.000000 17 C 3.684036 0.000000 18 H 4.339977 1.089940 0.000000 19 C 2.759523 1.347344 2.210507 0.000000 20 H 2.534387 2.211551 2.747080 1.090197 0.000000 21 C 2.900691 2.294910 3.368434 1.487283 2.261812 22 C 4.314554 1.487737 2.261313 2.298414 3.371919 23 O 3.923269 2.348658 3.377208 2.350338 3.379074 24 O 2.999236 3.498407 4.556510 2.502201 2.926846 25 O 5.385961 2.503353 2.927290 3.502110 4.560084 21 22 23 24 25 21 C 0.000000 22 C 2.272818 0.000000 23 O 1.411435 1.411624 0.000000 24 O 1.218375 3.403604 2.240162 0.000000 25 O 3.404325 1.218508 2.241407 4.444891 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.498145 0.708178 -0.750895 2 6 0 -1.599147 1.351549 0.177427 3 6 0 -1.338971 -1.348482 0.114388 4 6 0 -2.349503 -0.840731 -0.783186 5 1 0 -3.569279 0.907585 -0.461852 6 1 0 -2.359886 1.118975 -1.786500 7 1 0 -3.359651 -1.247291 -0.487938 8 1 0 -2.156761 -1.175516 -1.837043 9 6 0 -1.288942 0.773773 1.463715 10 1 0 -0.342384 1.218410 1.875176 11 1 0 -2.106377 0.994225 2.207057 12 6 0 -1.164629 -0.780581 1.429301 13 1 0 -0.174069 -1.085732 1.863966 14 1 0 -1.967181 -1.160622 2.124157 15 1 0 -0.722302 -2.205543 -0.175760 16 1 0 -1.046606 2.247084 -0.135144 17 6 0 0.856124 -0.680201 -1.311044 18 1 0 0.399475 -1.400471 -1.989757 19 6 0 0.858537 0.666439 -1.354552 20 1 0 0.356339 1.345741 -2.043663 21 6 0 1.643158 1.162705 -0.192613 22 6 0 1.664420 -1.109359 -0.138080 23 8 0 2.135683 0.047725 0.518997 24 8 0 1.927858 2.261856 0.249258 25 8 0 1.980368 -2.181654 0.346813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1389150 0.7234379 0.5960904 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2314594015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.001625 -0.000677 0.007223 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.235341832450E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0000 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 0.002780093 -0.006549516 -0.002190152 2 6 0.001663732 0.004465556 0.003743286 3 6 -0.000569772 -0.000444059 -0.000699419 4 6 -0.002187131 0.006036240 -0.001019524 5 1 -0.000026120 0.001130051 -0.000602655 6 1 -0.000205474 -0.000543360 -0.000218996 7 1 0.000485160 -0.001347118 -0.000361400 8 1 -0.000373943 0.000605643 -0.000250174 9 6 -0.000649648 -0.005541500 -0.001196711 10 1 0.000175273 -0.000050714 -0.000445269 11 1 -0.000910764 0.000405314 0.000036584 12 6 -0.001829809 0.003439872 -0.001180129 13 1 -0.000102870 0.000333715 -0.000492320 14 1 0.000086834 -0.001183120 -0.000057445 15 1 0.001586401 -0.001061881 0.003766330 16 1 -0.000373805 0.001997176 0.002879950 17 6 -0.009749923 0.008397910 0.001012209 18 1 -0.000449589 0.000060608 0.000913790 19 6 -0.001209974 -0.013800843 -0.003979867 20 1 0.000761151 0.000329459 0.001853906 21 6 0.005225557 -0.000060679 0.000451221 22 6 0.005648309 0.002944518 -0.001291396 23 8 -0.000188472 0.000708808 -0.000479095 24 8 0.000376391 -0.000293768 -0.000198918 25 8 0.000038394 0.000021691 0.000006191 ------------------------------------------------------------------- Cartesian Forces: Max 0.013800843 RMS 0.002995361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010503777 RMS 0.001284536 Search for a saddle point. Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02455 -0.00111 0.00105 0.00298 0.00404 Eigenvalues --- 0.01042 0.01295 0.01342 0.01604 0.01959 Eigenvalues --- 0.02082 0.02277 0.02355 0.02668 0.02841 Eigenvalues --- 0.02959 0.03049 0.03447 0.03579 0.03656 Eigenvalues --- 0.03674 0.03867 0.03892 0.03987 0.04254 Eigenvalues --- 0.04325 0.05102 0.05519 0.05527 0.06265 Eigenvalues --- 0.06761 0.06816 0.07238 0.08127 0.08406 Eigenvalues --- 0.08649 0.09269 0.10843 0.11383 0.14201 Eigenvalues --- 0.17461 0.18870 0.21285 0.25700 0.26970 Eigenvalues --- 0.30466 0.31871 0.32185 0.32298 0.32309 Eigenvalues --- 0.32598 0.32745 0.33531 0.33669 0.34178 Eigenvalues --- 0.34394 0.34805 0.36499 0.39479 0.40991 Eigenvalues --- 0.44853 0.45426 0.55028 0.56449 0.63011 Eigenvalues --- 1.07874 1.19368 1.43400 1.49961 Eigenvectors required to have negative eigenvalues: R7 R11 R20 A18 D54 1 -0.67976 -0.64304 0.09857 0.06728 -0.06290 D52 D48 D1 D46 D37 1 -0.06202 -0.06087 -0.06041 -0.05999 0.05872 RFO step: Lambda0=4.459232997D-04 Lambda=-7.04412151D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.04465337 RMS(Int)= 0.00167989 Iteration 2 RMS(Cart)= 0.00210106 RMS(Int)= 0.00037398 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00037398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72796 -0.00129 0.00000 -0.00526 -0.00523 2.72273 R2 2.94109 0.00489 0.00000 0.02170 0.02162 2.96271 R3 2.13015 -0.00004 0.00000 -0.00241 -0.00241 2.12773 R4 2.12150 0.00012 0.00000 -0.00252 -0.00252 2.11898 R5 2.72841 -0.00164 0.00000 -0.01279 -0.01259 2.71581 R6 2.07439 0.00011 0.00000 -0.00003 -0.00003 2.07436 R7 5.62382 -0.00249 0.00000 -0.05999 -0.05972 5.56409 R8 2.72843 -0.00061 0.00000 -0.01035 -0.01045 2.71798 R9 2.72665 0.00033 0.00000 -0.00631 -0.00634 2.72031 R10 2.06925 0.00095 0.00000 0.00090 0.00090 2.07015 R11 5.10467 0.00023 0.00000 0.21258 0.21224 5.31691 R12 2.13201 -0.00017 0.00000 -0.00237 -0.00237 2.12964 R13 2.12108 0.00006 0.00000 -0.00227 -0.00227 2.11882 R14 2.12371 0.00009 0.00000 -0.00236 -0.00236 2.12135 R15 2.12907 -0.00004 0.00000 -0.00231 -0.00231 2.12676 R16 2.94740 0.00254 0.00000 0.02757 0.02779 2.97519 R17 2.12396 0.00005 0.00000 -0.00267 -0.00267 2.12129 R18 2.13074 -0.00019 0.00000 -0.00262 -0.00262 2.12813 R19 2.05969 0.00066 0.00000 0.00071 0.00071 2.06039 R20 2.54611 0.01050 0.00000 0.01553 0.01543 2.56154 R21 2.81142 0.00584 0.00000 0.00431 0.00432 2.81573 R22 2.06017 -0.00007 0.00000 0.00224 0.00224 2.06241 R23 2.81056 0.00483 0.00000 0.00784 0.00786 2.81842 R24 2.66723 0.00182 0.00000 -0.00092 -0.00095 2.66627 R25 2.30239 0.00050 0.00000 -0.00072 -0.00072 2.30168 R26 2.66758 0.00100 0.00000 0.00031 0.00027 2.66785 R27 2.30265 0.00002 0.00000 -0.00056 -0.00056 2.30208 A1 1.97949 0.00010 0.00000 -0.00841 -0.00818 1.97131 A2 1.92627 0.00022 0.00000 0.00989 0.00971 1.93598 A3 1.93204 -0.00008 0.00000 0.00808 0.00792 1.93996 A4 1.84640 -0.00033 0.00000 -0.01696 -0.01720 1.82920 A5 1.91056 -0.00006 0.00000 -0.00130 -0.00115 1.90941 A6 1.86380 0.00016 0.00000 0.00870 0.00862 1.87243 A7 2.12747 -0.00080 0.00000 -0.01043 -0.01245 2.11502 A8 2.08742 0.00001 0.00000 -0.02227 -0.02177 2.06566 A9 1.65154 0.00092 0.00000 0.03724 0.03722 1.68876 A10 2.06236 0.00087 0.00000 0.02821 0.02880 2.09115 A11 1.76100 0.00165 0.00000 0.05192 0.05223 1.81323 A12 1.18698 -0.00187 0.00000 -0.13186 -0.13175 1.05523 A13 2.10910 -0.00095 0.00000 -0.00162 -0.00255 2.10655 A14 2.09982 0.00021 0.00000 -0.00996 -0.01191 2.08791 A15 1.72511 0.00039 0.00000 -0.00111 -0.00086 1.72425 A16 2.07315 0.00074 0.00000 0.01610 0.01437 2.08753 A17 1.86015 0.00096 0.00000 0.00525 0.00553 1.86568 A18 1.15510 -0.00111 0.00000 -0.09470 -0.09475 1.06035 A19 1.98661 -0.00055 0.00000 -0.01118 -0.01111 1.97550 A20 1.84179 -0.00025 0.00000 -0.01510 -0.01525 1.82654 A21 1.90998 0.00017 0.00000 0.00098 0.00115 1.91113 A22 1.91478 0.00056 0.00000 0.00977 0.00955 1.92433 A23 1.93757 0.00010 0.00000 0.00868 0.00864 1.94621 A24 1.86709 0.00000 0.00000 0.00686 0.00678 1.87387 A25 1.92710 0.00004 0.00000 0.01444 0.01417 1.94128 A26 1.93222 -0.00010 0.00000 0.00810 0.00802 1.94025 A27 1.97825 0.00045 0.00000 -0.01169 -0.01150 1.96675 A28 1.86724 0.00019 0.00000 0.00744 0.00729 1.87453 A29 1.91265 -0.00059 0.00000 -0.00986 -0.00984 1.90282 A30 1.84147 -0.00002 0.00000 -0.00847 -0.00851 1.83296 A31 1.98528 -0.00006 0.00000 -0.00946 -0.00953 1.97575 A32 1.93057 0.00036 0.00000 0.01059 0.01064 1.94121 A33 1.92084 0.00013 0.00000 0.00914 0.00893 1.92977 A34 1.90952 -0.00047 0.00000 -0.00667 -0.00676 1.90275 A35 1.83959 0.00001 0.00000 -0.01114 -0.01093 1.82867 A36 1.87283 0.00003 0.00000 0.00754 0.00738 1.88021 A37 1.39453 0.00016 0.00000 -0.00644 -0.00650 1.38803 A38 1.83979 -0.00077 0.00000 -0.03450 -0.03472 1.80507 A39 1.52487 0.00148 0.00000 0.01244 0.01236 1.53723 A40 2.26677 0.00048 0.00000 -0.00403 -0.00455 2.26222 A41 2.12699 0.00135 0.00000 0.01121 0.01109 2.13808 A42 1.88893 -0.00184 0.00000 -0.00606 -0.00606 1.88288 A43 1.78441 -0.00052 0.00000 0.02085 0.02094 1.80534 A44 1.37099 0.00036 0.00000 -0.01741 -0.01745 1.35355 A45 1.52747 0.00138 0.00000 0.00633 0.00632 1.53379 A46 2.26837 0.00028 0.00000 -0.00061 -0.00049 2.26788 A47 1.88516 -0.00094 0.00000 0.00144 0.00131 1.88648 A48 2.12814 0.00072 0.00000 -0.00040 -0.00043 2.12771 A49 1.89061 -0.00005 0.00000 -0.00236 -0.00234 1.88827 A50 2.35694 0.00013 0.00000 -0.00121 -0.00122 2.35572 A51 2.03562 -0.00008 0.00000 0.00358 0.00357 2.03920 A52 1.88801 0.00025 0.00000 0.00318 0.00317 1.89118 A53 2.35812 -0.00009 0.00000 -0.00308 -0.00308 2.35504 A54 2.03704 -0.00016 0.00000 -0.00009 -0.00009 2.03695 A55 1.87166 0.00260 0.00000 0.00429 0.00423 1.87588 D1 -0.67083 -0.00152 0.00000 -0.05907 -0.05891 -0.72974 D2 2.35167 -0.00076 0.00000 -0.10213 -0.10149 2.25018 D3 1.17727 0.00087 0.00000 0.02579 0.02594 1.20321 D4 1.39733 -0.00172 0.00000 -0.07932 -0.07943 1.31789 D5 -1.86336 -0.00096 0.00000 -0.12238 -0.12202 -1.98538 D6 -3.03776 0.00067 0.00000 0.00554 0.00541 -3.03235 D7 -2.82621 -0.00144 0.00000 -0.05736 -0.05740 -2.88361 D8 0.19629 -0.00068 0.00000 -0.10041 -0.09998 0.09630 D9 -0.97811 0.00095 0.00000 0.02751 0.02744 -0.95067 D10 -0.00424 0.00009 0.00000 0.01370 0.01375 0.00951 D11 2.09628 0.00029 0.00000 0.00911 0.00913 2.10541 D12 -2.18336 0.00024 0.00000 0.00973 0.00966 -2.17370 D13 -2.11794 -0.00002 0.00000 0.01788 0.01793 -2.10001 D14 -0.01741 0.00018 0.00000 0.01330 0.01331 -0.00410 D15 1.98613 0.00013 0.00000 0.01391 0.01384 1.99998 D16 2.16286 0.00000 0.00000 0.01720 0.01733 2.18019 D17 -2.01980 0.00020 0.00000 0.01262 0.01271 -2.00709 D18 -0.01626 0.00015 0.00000 0.01323 0.01324 -0.00302 D19 2.80868 0.00123 0.00000 0.04811 0.04773 2.85641 D20 -1.40996 0.00143 0.00000 0.07149 0.07122 -1.33874 D21 0.65523 0.00164 0.00000 0.05857 0.05832 0.71355 D22 -0.21546 0.00053 0.00000 0.09384 0.09429 -0.12117 D23 1.84909 0.00073 0.00000 0.11722 0.11777 1.96686 D24 -2.36891 0.00094 0.00000 0.10430 0.10487 -2.26403 D25 1.01960 -0.00075 0.00000 -0.02931 -0.02963 0.98996 D26 3.08414 -0.00054 0.00000 -0.00593 -0.00615 3.07799 D27 -1.13385 -0.00034 0.00000 -0.01885 -0.01905 -1.15290 D28 -1.09879 -0.00010 0.00000 -0.00798 -0.00881 -1.10760 D29 1.14934 0.00028 0.00000 -0.01240 -0.01331 1.13603 D30 -2.98194 0.00059 0.00000 -0.01131 -0.01226 -2.99420 D31 1.06086 -0.00030 0.00000 0.00350 0.00446 1.06531 D32 -2.97420 0.00007 0.00000 -0.00092 -0.00004 -2.97424 D33 -0.82229 0.00038 0.00000 0.00017 0.00101 -0.82128 D34 3.08796 0.00002 0.00000 0.01333 0.01330 3.10125 D35 -0.94710 0.00039 0.00000 0.00891 0.00880 -0.93830 D36 1.20481 0.00070 0.00000 0.01000 0.00985 1.21466 D37 0.68917 0.00100 0.00000 0.02844 0.02847 0.71765 D38 -1.36980 0.00129 0.00000 0.04798 0.04829 -1.32151 D39 2.85346 0.00088 0.00000 0.02811 0.02833 2.88179 D40 -2.50358 0.00103 0.00000 0.13324 0.13244 -2.37114 D41 1.72063 0.00132 0.00000 0.15279 0.15226 1.87289 D42 -0.33929 0.00091 0.00000 0.13291 0.13230 -0.20700 D43 -1.32524 -0.00005 0.00000 0.02343 0.02336 -1.30188 D44 2.89897 0.00023 0.00000 0.04297 0.04318 2.94215 D45 0.83905 -0.00018 0.00000 0.02309 0.02322 0.86226 D46 -0.70408 -0.00117 0.00000 -0.02826 -0.02824 -0.73232 D47 -2.86125 -0.00078 0.00000 -0.02064 -0.02044 -2.88169 D48 1.35544 -0.00111 0.00000 -0.04221 -0.04212 1.31331 D49 2.48791 -0.00118 0.00000 -0.13075 -0.13143 2.35648 D50 0.33073 -0.00079 0.00000 -0.12313 -0.12362 0.20711 D51 -1.73577 -0.00112 0.00000 -0.14469 -0.14531 -1.88107 D52 1.23987 -0.00046 0.00000 -0.02661 -0.02658 1.21329 D53 -0.91730 -0.00007 0.00000 -0.01899 -0.01878 -0.93608 D54 -2.98380 -0.00040 0.00000 -0.04056 -0.04046 -3.02426 D55 -1.12323 -0.00029 0.00000 0.00622 0.00564 -1.11759 D56 1.12451 0.00024 0.00000 0.00092 0.00067 1.12518 D57 3.01275 -0.00129 0.00000 -0.00341 -0.00386 3.00889 D58 2.96099 0.00019 0.00000 0.00642 0.00666 2.96765 D59 -1.07446 0.00073 0.00000 0.00113 0.00169 -1.07277 D60 0.81379 -0.00081 0.00000 -0.00320 -0.00285 0.81094 D61 0.95925 -0.00015 0.00000 0.00236 0.00230 0.96155 D62 -3.07620 0.00038 0.00000 -0.00294 -0.00267 -3.07887 D63 -1.18796 -0.00115 0.00000 -0.00727 -0.00720 -1.19516 D64 0.03321 -0.00020 0.00000 -0.01579 -0.01596 0.01725 D65 2.20178 -0.00014 0.00000 -0.01393 -0.01408 2.18770 D66 -2.07256 -0.00033 0.00000 -0.01409 -0.01426 -2.08682 D67 -2.12815 -0.00013 0.00000 -0.01876 -0.01884 -2.14700 D68 0.04042 -0.00007 0.00000 -0.01689 -0.01696 0.02345 D69 2.04926 -0.00026 0.00000 -0.01706 -0.01714 2.03212 D70 2.15022 -0.00007 0.00000 -0.01834 -0.01836 2.13186 D71 -1.96440 -0.00001 0.00000 -0.01648 -0.01648 -1.98087 D72 0.04445 -0.00020 0.00000 -0.01664 -0.01666 0.02779 D73 -0.00559 -0.00002 0.00000 0.00340 0.00338 -0.00221 D74 -1.49311 -0.00010 0.00000 0.00920 0.00918 -1.48392 D75 1.58914 0.00108 0.00000 0.01742 0.01748 1.60662 D76 1.55850 -0.00032 0.00000 -0.03502 -0.03495 1.52355 D77 0.07098 -0.00041 0.00000 -0.02922 -0.02914 0.04184 D78 -3.12996 0.00078 0.00000 -0.02100 -0.02084 3.13238 D79 -1.61705 -0.00084 0.00000 0.00334 0.00328 -1.61376 D80 -3.10457 -0.00092 0.00000 0.00913 0.00909 -3.09547 D81 -0.02232 0.00026 0.00000 0.01735 0.01739 -0.00493 D82 -1.82945 0.00035 0.00000 0.02016 0.02036 -1.80910 D83 1.30606 0.00039 0.00000 0.02125 0.02137 1.32743 D84 3.12042 -0.00053 0.00000 0.02197 0.02217 -3.14059 D85 -0.02726 -0.00050 0.00000 0.02306 0.02319 -0.00407 D86 0.00951 -0.00005 0.00000 -0.01236 -0.01242 -0.00292 D87 -3.13817 -0.00002 0.00000 -0.01127 -0.01141 3.13361 D88 1.80936 -0.00050 0.00000 0.00725 0.00734 1.81671 D89 -1.32648 -0.00034 0.00000 0.00487 0.00493 -1.32155 D90 0.02799 -0.00037 0.00000 -0.01675 -0.01679 0.01120 D91 -3.10786 -0.00021 0.00000 -0.01914 -0.01920 -3.12706 D92 3.11599 0.00069 0.00000 -0.00935 -0.00930 3.10669 D93 -0.01986 0.00085 0.00000 -0.01173 -0.01171 -0.03157 D94 -0.02146 0.00028 0.00000 0.00867 0.00866 -0.01280 D95 3.11559 0.00016 0.00000 0.01054 0.01056 3.12614 D96 0.00819 -0.00017 0.00000 0.00161 0.00169 0.00989 D97 -3.12859 -0.00020 0.00000 0.00077 0.00090 -3.12769 Item Value Threshold Converged? Maximum Force 0.010504 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.234077 0.001800 NO RMS Displacement 0.045681 0.001200 NO Predicted change in Energy=-3.712180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940574 -2.311640 -2.906102 2 6 0 3.363211 -2.395122 -3.118375 3 6 0 2.445541 0.139750 -3.101469 4 6 0 1.410556 -0.836240 -2.889478 5 1 0 1.378902 -2.809701 -3.745279 6 1 0 1.642588 -2.825212 -1.954891 7 1 0 0.657414 -0.794424 -3.726770 8 1 0 0.857701 -0.647922 -1.932376 9 6 0 4.021734 -1.559205 -4.084285 10 1 0 5.131315 -1.539147 -3.915187 11 1 0 3.847526 -1.933190 -5.131370 12 6 0 3.475538 -0.082586 -4.082234 13 1 0 4.334704 0.625067 -3.936798 14 1 0 3.072793 0.076095 -5.121870 15 1 0 2.478580 1.038633 -2.476185 16 1 0 3.959676 -2.998612 -2.421965 17 6 0 3.679880 0.013066 -0.576270 18 1 0 2.695420 0.389383 -0.296973 19 6 0 4.167884 -1.250614 -0.527615 20 1 0 3.677924 -2.180017 -0.232209 21 6 0 5.569529 -1.225620 -1.036705 22 6 0 4.752702 0.897482 -1.112021 23 8 0 5.892243 0.106064 -1.373152 24 8 0 6.436208 -2.062935 -1.213583 25 8 0 4.843386 2.086675 -1.360280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440807 0.000000 3 C 2.510472 2.695920 0.000000 4 C 1.567801 2.509057 1.438294 0.000000 5 H 1.125948 2.121878 3.201792 2.151266 0.000000 6 H 1.121318 2.121135 3.278776 2.209819 1.809768 7 H 2.149870 3.202143 2.112128 1.126957 2.140614 8 H 2.211044 3.276718 2.123309 1.121230 2.869069 9 C 2.507089 1.437147 2.517292 2.961163 2.943335 10 H 3.434505 2.119857 3.270201 3.923035 3.965322 11 H 2.954913 2.121342 3.222288 3.488295 2.963718 12 C 2.950946 2.507881 1.439524 2.500963 3.456382 13 H 3.926632 3.276455 2.121849 3.432628 4.535535 14 H 3.448597 3.194566 2.116487 2.928986 3.618299 15 H 3.420323 3.603562 1.095474 2.196961 4.198758 16 H 2.187028 1.097705 3.550161 3.375267 2.906414 17 C 3.722575 3.515957 2.813587 3.349938 4.827539 18 H 3.830518 4.019916 2.826650 3.142309 4.884483 19 C 3.426936 2.944391 3.394746 3.654170 4.534594 20 H 3.191459 2.911231 3.890082 3.742695 4.245428 21 C 4.224145 3.250989 3.985824 4.569622 5.235174 22 C 4.628742 4.098461 3.139276 4.163542 5.662135 23 O 4.879643 3.962038 3.855901 4.824179 5.873578 24 O 4.810114 3.630687 4.933696 5.437883 5.704689 25 O 5.491908 5.036697 3.545690 4.760903 6.454871 6 7 8 9 10 6 H 0.000000 7 H 2.869534 0.000000 8 H 2.314552 1.811471 0.000000 9 C 3.434737 3.468624 3.933478 0.000000 10 H 4.203324 4.539373 4.794747 1.122572 0.000000 11 H 3.968309 3.666948 4.563390 1.125434 1.811763 12 C 3.925212 2.928292 3.434322 1.574401 2.211577 13 H 4.804151 3.947345 4.210434 2.211504 2.306270 14 H 4.526900 2.922013 3.950152 2.156683 2.881424 15 H 3.987472 2.870664 2.401550 3.422875 3.968965 16 H 2.370046 4.179221 3.922714 2.199783 2.394261 17 C 3.755926 4.439932 3.200098 3.859413 3.957827 18 H 3.767064 4.161535 2.669786 4.460923 4.769097 19 C 3.300545 4.771384 3.646081 3.573022 3.533708 20 H 2.743447 4.822375 3.632016 3.916899 4.010908 21 C 4.338505 5.617051 4.830868 3.434340 2.928479 22 C 4.923584 5.144982 4.269928 3.924790 3.733396 23 O 5.195225 5.809806 5.121313 3.690822 3.122126 24 O 4.910131 6.428039 5.799885 3.784753 3.045613 25 O 5.892817 5.605655 4.867340 4.624690 4.444889 11 12 13 14 15 11 H 0.000000 12 C 2.159582 0.000000 13 H 2.865139 1.122537 0.000000 14 H 2.153492 1.126155 1.816090 0.000000 15 H 4.213758 2.197829 2.397837 2.877363 0.000000 16 H 2.913516 3.390293 3.945429 4.186868 4.300690 17 C 4.956305 3.513217 3.478001 4.586394 2.470747 18 H 5.485717 3.893526 3.998890 4.849761 2.284187 19 C 4.665094 3.805122 3.894681 4.905768 3.448380 20 H 4.908306 4.388948 4.692956 5.418949 4.102873 21 C 4.498026 3.868666 3.655185 4.961525 4.093033 22 C 4.998721 3.378438 2.868501 4.424439 2.655654 23 O 4.739581 3.635269 3.044269 4.690745 3.706679 24 O 4.697570 4.573456 4.365498 5.582357 5.184275 25 O 5.601086 3.739750 3.005578 4.618115 2.817081 16 17 18 19 20 16 H 0.000000 17 C 3.543315 0.000000 18 H 4.194335 1.090313 0.000000 19 C 2.586003 1.355508 2.216063 0.000000 20 H 2.354679 2.219909 2.751604 1.091383 0.000000 21 C 2.766599 2.305888 3.378749 1.491444 2.266331 22 C 4.186214 1.490022 2.270435 2.301707 3.376420 23 O 3.804450 2.353343 3.384983 2.351366 3.380995 24 O 2.910135 3.509030 4.565910 2.505136 2.930005 25 O 5.269559 2.503651 2.936865 3.505300 4.564592 21 22 23 24 25 21 C 0.000000 22 C 2.276058 0.000000 23 O 1.410930 1.411767 0.000000 24 O 1.217995 3.407135 2.241855 0.000000 25 O 3.406359 1.218210 2.241224 4.447230 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.487740 0.732009 -0.780405 2 6 0 -1.561233 1.342381 0.138810 3 6 0 -1.414354 -1.349493 0.123842 4 6 0 -2.395299 -0.833017 -0.792504 5 1 0 -3.551529 0.955137 -0.486594 6 1 0 -2.340918 1.121869 -1.821466 7 1 0 -3.425778 -1.181748 -0.498344 8 1 0 -2.207703 -1.188778 -1.839117 9 6 0 -1.338538 0.790654 1.447013 10 1 0 -0.397999 1.197737 1.905094 11 1 0 -2.187120 1.039842 2.143013 12 6 0 -1.266189 -0.782061 1.438489 13 1 0 -0.302976 -1.106554 1.914949 14 1 0 -2.108657 -1.111952 2.109045 15 1 0 -0.739944 -2.150018 -0.199257 16 1 0 -0.913046 2.147063 -0.231723 17 6 0 0.910096 -0.690418 -1.317972 18 1 0 0.448475 -1.403534 -2.001459 19 6 0 0.892340 0.664776 -1.341145 20 1 0 0.385619 1.347246 -2.025678 21 6 0 1.669997 1.158173 -0.168023 22 6 0 1.705794 -1.117331 -0.132739 23 8 0 2.158879 0.039032 0.538548 24 8 0 1.949819 2.255998 0.279182 25 8 0 2.022845 -2.190074 0.349688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1369995 0.7034448 0.5829659 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.2865831957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000447 0.006547 0.003353 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.550197500087E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9999 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 0.002228730 -0.007212424 -0.002541439 2 6 -0.001952906 0.001407680 0.004974150 3 6 0.000381562 0.000712085 -0.000783522 4 6 -0.003584819 0.005445594 -0.001847745 5 1 0.000123313 0.000570781 -0.000498707 6 1 -0.000377451 -0.000221485 -0.000154997 7 1 0.000160429 -0.001022568 -0.000248150 8 1 -0.000249627 0.000274993 -0.000174398 9 6 0.001361387 -0.004398641 -0.001473956 10 1 0.000053427 -0.000489497 -0.000351717 11 1 -0.001083234 0.000851181 -0.000010632 12 6 -0.002540056 0.004167549 -0.000731371 13 1 -0.000427463 0.000365212 -0.000467428 14 1 0.000202811 -0.001342577 0.000009414 15 1 0.002703216 -0.000799375 0.002539514 16 1 0.001875705 0.002315695 0.000743493 17 6 -0.001723330 -0.004691297 0.000301703 18 1 0.000609751 0.000411901 0.000930826 19 6 -0.003863666 -0.001194023 -0.002827863 20 1 0.000959134 0.001253328 0.001835768 21 6 0.001709733 0.001471870 0.001026924 22 6 0.003863114 0.001868681 0.000066965 23 8 -0.000352461 0.000411433 -0.000163752 24 8 -0.000104981 0.000218215 -0.000134714 25 8 0.000027684 -0.000374311 -0.000018367 ------------------------------------------------------------------- Cartesian Forces: Max 0.007212424 RMS 0.002004219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004992059 RMS 0.000795919 Search for a saddle point. Step number 17 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02538 0.00087 0.00114 0.00299 0.00405 Eigenvalues --- 0.01038 0.01302 0.01343 0.01596 0.01953 Eigenvalues --- 0.02077 0.02308 0.02362 0.02717 0.02753 Eigenvalues --- 0.02952 0.03019 0.03424 0.03545 0.03653 Eigenvalues --- 0.03670 0.03850 0.03882 0.03972 0.04220 Eigenvalues --- 0.04236 0.05099 0.05498 0.05512 0.06242 Eigenvalues --- 0.06756 0.06812 0.07231 0.08116 0.08396 Eigenvalues --- 0.08672 0.09273 0.10872 0.11425 0.14129 Eigenvalues --- 0.17431 0.18879 0.21272 0.25677 0.26932 Eigenvalues --- 0.30462 0.31870 0.32181 0.32297 0.32302 Eigenvalues --- 0.32598 0.32746 0.33532 0.33673 0.34182 Eigenvalues --- 0.34391 0.34802 0.36495 0.39441 0.41002 Eigenvalues --- 0.45003 0.45419 0.55036 0.56562 0.63002 Eigenvalues --- 1.07885 1.19367 1.43405 1.49965 Eigenvectors required to have negative eigenvalues: R11 R7 R20 A18 A38 1 0.66653 0.66303 -0.09889 -0.08074 -0.05853 D52 D54 D53 D41 D97 1 0.05507 0.05331 0.05285 0.05218 0.05205 RFO step: Lambda0=7.065945644D-06 Lambda=-5.41987162D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.05290841 RMS(Int)= 0.00205757 Iteration 2 RMS(Cart)= 0.00214673 RMS(Int)= 0.00063553 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00063552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72273 -0.00093 0.00000 -0.01062 -0.00987 2.71286 R2 2.96271 0.00499 0.00000 0.03581 0.03652 2.99923 R3 2.12773 0.00006 0.00000 -0.00293 -0.00293 2.12481 R4 2.11898 0.00007 0.00000 -0.00369 -0.00369 2.11529 R5 2.71581 0.00024 0.00000 0.00583 0.00602 2.72184 R6 2.07436 0.00022 0.00000 -0.00112 -0.00112 2.07324 R7 5.56409 -0.00005 0.00000 -0.13293 -0.13264 5.43146 R8 2.71798 0.00115 0.00000 0.00284 0.00263 2.72062 R9 2.72031 -0.00079 0.00000 -0.01308 -0.01310 2.70721 R10 2.07015 0.00088 0.00000 0.00298 0.00298 2.07313 R11 5.31691 0.00141 0.00000 0.12206 0.12133 5.43824 R12 2.12964 0.00004 0.00000 -0.00409 -0.00409 2.12555 R13 2.11882 0.00002 0.00000 -0.00368 -0.00368 2.11514 R14 2.12135 -0.00001 0.00000 -0.00503 -0.00503 2.11633 R15 2.12676 -0.00011 0.00000 -0.00332 -0.00332 2.12344 R16 2.97519 0.00266 0.00000 0.03087 0.03110 3.00629 R17 2.12129 -0.00016 0.00000 -0.00520 -0.00520 2.11609 R18 2.12813 -0.00027 0.00000 -0.00380 -0.00380 2.12432 R19 2.06039 -0.00017 0.00000 0.00142 0.00142 2.06182 R20 2.56154 -0.00154 0.00000 -0.00031 -0.00116 2.56037 R21 2.81573 0.00353 0.00000 -0.00303 -0.00305 2.81268 R22 2.06241 -0.00100 0.00000 -0.00279 -0.00279 2.05962 R23 2.81842 0.00185 0.00000 0.00183 0.00192 2.82034 R24 2.66627 -0.00032 0.00000 0.00121 0.00117 2.66744 R25 2.30168 -0.00021 0.00000 -0.00081 -0.00081 2.30086 R26 2.66785 -0.00130 0.00000 -0.00492 -0.00502 2.66283 R27 2.30208 -0.00036 0.00000 -0.00104 -0.00104 2.30105 A1 1.97131 -0.00061 0.00000 -0.01883 -0.01865 1.95266 A2 1.93598 0.00020 0.00000 0.00541 0.00544 1.94141 A3 1.93996 0.00031 0.00000 0.02049 0.01996 1.95993 A4 1.82920 0.00047 0.00000 -0.00599 -0.00643 1.82277 A5 1.90941 -0.00032 0.00000 -0.01092 -0.01045 1.89896 A6 1.87243 -0.00002 0.00000 0.00946 0.00930 1.88172 A7 2.11502 -0.00044 0.00000 -0.02773 -0.03134 2.08368 A8 2.06566 0.00117 0.00000 0.06549 0.06558 2.13124 A9 1.68876 0.00140 0.00000 0.07937 0.08070 1.76945 A10 2.09115 -0.00062 0.00000 -0.04181 -0.03882 2.05233 A11 1.81323 0.00014 0.00000 0.04079 0.04095 1.85418 A12 1.05523 -0.00074 0.00000 -0.13893 -0.13884 0.91640 A13 2.10655 -0.00044 0.00000 -0.01583 -0.01766 2.08889 A14 2.08791 0.00054 0.00000 0.01700 0.01656 2.10447 A15 1.72425 0.00067 0.00000 0.02686 0.02743 1.75168 A16 2.08753 -0.00010 0.00000 -0.00509 -0.00609 2.08143 A17 1.86568 0.00015 0.00000 -0.00123 -0.00032 1.86536 A18 1.06035 -0.00055 0.00000 -0.09520 -0.09563 0.96472 A19 1.97550 -0.00054 0.00000 -0.01001 -0.01089 1.96461 A20 1.82654 0.00035 0.00000 -0.01405 -0.01374 1.81280 A21 1.91113 -0.00044 0.00000 -0.00717 -0.00682 1.90431 A22 1.92433 0.00040 0.00000 0.01419 0.01397 1.93830 A23 1.94621 0.00031 0.00000 0.00765 0.00807 1.95428 A24 1.87387 -0.00006 0.00000 0.00916 0.00884 1.88271 A25 1.94128 -0.00011 0.00000 0.00710 0.00689 1.94817 A26 1.94025 0.00013 0.00000 0.00853 0.00845 1.94869 A27 1.96675 0.00025 0.00000 -0.00606 -0.00620 1.96055 A28 1.87453 0.00020 0.00000 0.01528 0.01517 1.88970 A29 1.90282 -0.00043 0.00000 0.00261 0.00320 1.90601 A30 1.83296 -0.00005 0.00000 -0.02824 -0.02872 1.80424 A31 1.97575 -0.00034 0.00000 -0.02075 -0.02105 1.95469 A32 1.94121 0.00016 0.00000 0.01834 0.01846 1.95967 A33 1.92977 0.00042 0.00000 0.01306 0.01247 1.94225 A34 1.90275 -0.00028 0.00000 0.00180 0.00243 1.90519 A35 1.82867 0.00006 0.00000 -0.02160 -0.02184 1.80682 A36 1.88021 -0.00002 0.00000 0.00814 0.00785 1.88806 A37 1.38803 -0.00005 0.00000 -0.01737 -0.01667 1.37136 A38 1.80507 0.00043 0.00000 -0.00603 -0.00680 1.79826 A39 1.53723 0.00042 0.00000 0.02266 0.02261 1.55984 A40 2.26222 0.00028 0.00000 0.00726 0.00686 2.26907 A41 2.13808 -0.00017 0.00000 -0.01376 -0.01364 2.12444 A42 1.88288 -0.00011 0.00000 0.00649 0.00677 1.88965 A43 1.80534 0.00024 0.00000 0.00126 0.00099 1.80634 A44 1.35355 0.00009 0.00000 -0.00268 -0.00285 1.35070 A45 1.53379 0.00084 0.00000 0.03152 0.03198 1.56577 A46 2.26788 0.00034 0.00000 -0.00119 -0.00127 2.26661 A47 1.88648 -0.00065 0.00000 -0.00807 -0.00820 1.87828 A48 2.12771 0.00037 0.00000 0.01056 0.01039 2.13810 A49 1.88827 0.00098 0.00000 0.00397 0.00399 1.89226 A50 2.35572 -0.00033 0.00000 -0.00278 -0.00280 2.35292 A51 2.03920 -0.00064 0.00000 -0.00117 -0.00120 2.03800 A52 1.89118 0.00018 0.00000 -0.00091 -0.00104 1.89015 A53 2.35504 0.00000 0.00000 -0.00230 -0.00224 2.35281 A54 2.03695 -0.00018 0.00000 0.00323 0.00328 2.04023 A55 1.87588 -0.00039 0.00000 -0.00124 -0.00145 1.87443 D1 -0.72974 -0.00144 0.00000 -0.08101 -0.07979 -0.80953 D2 2.25018 -0.00073 0.00000 -0.11325 -0.11364 2.13654 D3 1.20321 -0.00046 0.00000 0.01390 0.01443 1.21764 D4 1.31789 -0.00111 0.00000 -0.09716 -0.09626 1.22163 D5 -1.98538 -0.00040 0.00000 -0.12940 -0.13010 -2.11548 D6 -3.03235 -0.00013 0.00000 -0.00225 -0.00203 -3.03438 D7 -2.88361 -0.00080 0.00000 -0.06828 -0.06721 -2.95083 D8 0.09630 -0.00009 0.00000 -0.10052 -0.10105 -0.00475 D9 -0.95067 0.00018 0.00000 0.02662 0.02702 -0.92365 D10 0.00951 0.00011 0.00000 0.01303 0.01355 0.02305 D11 2.10541 0.00053 0.00000 0.01574 0.01587 2.12129 D12 -2.17370 0.00043 0.00000 0.01589 0.01609 -2.15760 D13 -2.10001 -0.00010 0.00000 0.02088 0.02124 -2.07876 D14 -0.00410 0.00031 0.00000 0.02359 0.02357 0.01947 D15 1.99998 0.00022 0.00000 0.02374 0.02379 2.02377 D16 2.18019 -0.00017 0.00000 0.01797 0.01847 2.19866 D17 -2.00709 0.00025 0.00000 0.02068 0.02080 -1.98629 D18 -0.00302 0.00015 0.00000 0.02083 0.02102 0.01800 D19 2.85641 0.00142 0.00000 0.08791 0.08766 2.94407 D20 -1.33874 0.00170 0.00000 0.11762 0.11752 -1.22122 D21 0.71355 0.00189 0.00000 0.08363 0.08288 0.79643 D22 -0.12117 0.00054 0.00000 0.11081 0.11041 -0.01077 D23 1.96686 0.00082 0.00000 0.14052 0.14026 2.10712 D24 -2.26403 0.00101 0.00000 0.10653 0.10563 -2.15841 D25 0.98996 -0.00023 0.00000 -0.02790 -0.02810 0.96186 D26 3.07799 0.00004 0.00000 0.00181 0.00176 3.07975 D27 -1.15290 0.00023 0.00000 -0.03218 -0.03288 -1.18578 D28 -1.10760 -0.00027 0.00000 0.00071 -0.00059 -1.10819 D29 1.13603 0.00007 0.00000 -0.00098 -0.00237 1.13366 D30 -2.99420 0.00019 0.00000 0.00142 -0.00004 -2.99424 D31 1.06531 -0.00017 0.00000 0.01393 0.01597 1.08128 D32 -2.97424 0.00017 0.00000 0.01224 0.01419 -2.96005 D33 -0.82128 0.00029 0.00000 0.01464 0.01652 -0.80476 D34 3.10125 -0.00094 0.00000 -0.05385 -0.05443 3.04682 D35 -0.93830 -0.00061 0.00000 -0.05554 -0.05621 -0.99452 D36 1.21466 -0.00048 0.00000 -0.05314 -0.05388 1.16077 D37 0.71765 0.00147 0.00000 0.06388 0.06362 0.78126 D38 -1.32151 0.00110 0.00000 0.07840 0.07853 -1.24297 D39 2.88179 0.00072 0.00000 0.05268 0.05253 2.93432 D40 -2.37114 0.00132 0.00000 0.15041 0.15071 -2.22043 D41 1.87289 0.00096 0.00000 0.16492 0.16563 2.03852 D42 -0.20700 0.00058 0.00000 0.13920 0.13962 -0.06738 D43 -1.30188 0.00099 0.00000 0.05297 0.05233 -1.24955 D44 2.94215 0.00063 0.00000 0.06748 0.06725 3.00940 D45 0.86226 0.00025 0.00000 0.04176 0.04124 0.90350 D46 -0.73232 -0.00141 0.00000 -0.06167 -0.06124 -0.79356 D47 -2.88169 -0.00090 0.00000 -0.06265 -0.06267 -2.94436 D48 1.31331 -0.00126 0.00000 -0.09346 -0.09380 1.21952 D49 2.35648 -0.00124 0.00000 -0.14751 -0.14649 2.20999 D50 0.20711 -0.00074 0.00000 -0.14849 -0.14792 0.05919 D51 -1.88107 -0.00110 0.00000 -0.17930 -0.17905 -2.06012 D52 1.21329 -0.00068 0.00000 -0.03679 -0.03615 1.17714 D53 -0.93608 -0.00017 0.00000 -0.03778 -0.03758 -0.97366 D54 -3.02426 -0.00053 0.00000 -0.06859 -0.06870 -3.09297 D55 -1.11759 -0.00020 0.00000 -0.00958 -0.01039 -1.12798 D56 1.12518 0.00006 0.00000 -0.00457 -0.00537 1.11981 D57 3.00889 0.00006 0.00000 0.00729 0.00666 3.01554 D58 2.96765 -0.00010 0.00000 -0.00439 -0.00391 2.96374 D59 -1.07277 0.00017 0.00000 0.00062 0.00111 -1.07165 D60 0.81094 0.00017 0.00000 0.01248 0.01314 0.82408 D61 0.96155 0.00013 0.00000 0.00798 0.00769 0.96924 D62 -3.07887 0.00039 0.00000 0.01298 0.01272 -3.06615 D63 -1.19516 0.00039 0.00000 0.02485 0.02474 -1.17041 D64 0.01725 -0.00005 0.00000 -0.00911 -0.00941 0.00784 D65 2.18770 -0.00030 0.00000 0.00134 0.00137 2.18907 D66 -2.08682 -0.00042 0.00000 0.00063 0.00052 -2.08630 D67 -2.14700 0.00023 0.00000 -0.01595 -0.01631 -2.16331 D68 0.02345 -0.00002 0.00000 -0.00550 -0.00552 0.01793 D69 2.03212 -0.00013 0.00000 -0.00621 -0.00638 2.02574 D70 2.13186 0.00022 0.00000 -0.02048 -0.02074 2.11112 D71 -1.98087 -0.00003 0.00000 -0.01004 -0.00996 -1.99083 D72 0.02779 -0.00014 0.00000 -0.01075 -0.01081 0.01698 D73 -0.00221 -0.00023 0.00000 -0.00447 -0.00500 -0.00721 D74 -1.48392 -0.00060 0.00000 -0.00178 -0.00185 -1.48578 D75 1.60662 0.00059 0.00000 0.02802 0.02781 1.63443 D76 1.52355 0.00011 0.00000 -0.03076 -0.03122 1.49232 D77 0.04184 -0.00026 0.00000 -0.02807 -0.02808 0.01376 D78 3.13238 0.00094 0.00000 0.00173 0.00159 3.13397 D79 -1.61376 -0.00080 0.00000 -0.02858 -0.02886 -1.64262 D80 -3.09547 -0.00117 0.00000 -0.02589 -0.02572 -3.12119 D81 -0.00493 0.00003 0.00000 0.00390 0.00395 -0.00098 D82 -1.80910 -0.00036 0.00000 0.00579 0.00627 -1.80283 D83 1.32743 -0.00027 0.00000 0.01155 0.01195 1.33938 D84 -3.14059 -0.00061 0.00000 0.00898 0.00902 -3.13158 D85 -0.00407 -0.00052 0.00000 0.01475 0.01470 0.01063 D86 -0.00292 0.00023 0.00000 0.00705 0.00695 0.00403 D87 3.13361 0.00031 0.00000 0.01282 0.01263 -3.13695 D88 1.81671 0.00023 0.00000 -0.00230 -0.00256 1.81414 D89 -1.32155 0.00016 0.00000 -0.00947 -0.00971 -1.33126 D90 0.01120 -0.00026 0.00000 -0.01361 -0.01358 -0.00238 D91 -3.12706 -0.00034 0.00000 -0.02078 -0.02073 3.13540 D92 3.10669 0.00082 0.00000 0.01295 0.01307 3.11975 D93 -0.03157 0.00074 0.00000 0.00578 0.00591 -0.02565 D94 -0.01280 0.00040 0.00000 0.01772 0.01766 0.00486 D95 3.12614 0.00046 0.00000 0.02340 0.02334 -3.13370 D96 0.00989 -0.00039 0.00000 -0.01547 -0.01532 -0.00544 D97 -3.12769 -0.00046 0.00000 -0.02002 -0.01983 3.13567 Item Value Threshold Converged? Maximum Force 0.004992 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.307830 0.001800 NO RMS Displacement 0.052940 0.001200 NO Predicted change in Energy=-3.710592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929029 -2.316995 -2.920240 2 6 0 3.357626 -2.360370 -3.054902 3 6 0 2.422853 0.144744 -3.123209 4 6 0 1.377736 -0.828866 -2.942887 5 1 0 1.422555 -2.816850 -3.790815 6 1 0 1.575293 -2.818575 -1.984148 7 1 0 0.662562 -0.819534 -3.810985 8 1 0 0.788040 -0.642339 -2.010008 9 6 0 3.996326 -1.563273 -4.070412 10 1 0 5.107463 -1.533699 -3.933653 11 1 0 3.778531 -1.953216 -5.101506 12 6 0 3.434525 -0.075533 -4.113320 13 1 0 4.288094 0.642600 -4.015226 14 1 0 3.015659 0.017416 -5.152362 15 1 0 2.528526 0.985566 -2.426522 16 1 0 4.000076 -2.835715 -2.303264 17 6 0 3.718026 -0.004856 -0.557697 18 1 0 2.734469 0.378086 -0.281294 19 6 0 4.198566 -1.271395 -0.531413 20 1 0 3.707250 -2.199096 -0.238377 21 6 0 5.605955 -1.230910 -1.026435 22 6 0 4.792218 0.891285 -1.066026 23 8 0 5.928167 0.105782 -1.345659 24 8 0 6.479669 -2.061467 -1.197500 25 8 0 4.884314 2.087238 -1.275581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435585 0.000000 3 C 2.518971 2.674707 0.000000 4 C 1.587124 2.505597 1.439689 0.000000 5 H 1.124399 2.120011 3.196457 2.161729 0.000000 6 H 1.119366 2.129126 3.285891 2.217465 1.813113 7 H 2.154009 3.195185 2.121672 1.124791 2.137117 8 H 2.221452 3.262853 2.128693 1.119285 2.881385 9 C 2.482883 1.440334 2.508053 2.944092 2.876444 10 H 3.426806 2.125445 3.268198 3.922916 3.904540 11 H 2.882866 2.128738 3.186370 3.418715 2.830972 12 C 2.951967 2.519254 1.432592 2.483506 3.415677 13 H 3.939973 3.287221 2.126659 3.432974 4.497719 14 H 3.407728 3.189066 2.117803 2.877631 3.524891 15 H 3.392648 3.503934 1.097052 2.209777 4.188417 16 H 2.222378 1.097112 3.470313 3.363514 2.976034 17 C 3.758737 3.451719 2.877795 3.441669 4.861024 18 H 3.856971 3.947197 2.868455 3.222039 4.923969 19 C 3.456959 2.874203 3.446159 3.737395 4.551744 20 H 3.219994 2.842720 3.932623 3.823421 4.268638 21 C 4.276197 3.231925 4.052286 4.659642 5.259072 22 C 4.682843 4.072707 3.225402 4.259134 5.703453 23 O 4.933787 3.951088 3.930448 4.912344 5.900941 24 O 4.872520 3.645057 5.003347 5.531312 5.733262 25 O 5.553006 5.027720 3.639478 4.855890 6.508476 6 7 8 9 10 6 H 0.000000 7 H 2.857722 0.000000 8 H 2.314398 1.814018 0.000000 9 C 3.433611 3.425556 3.922561 0.000000 10 H 4.234111 4.503579 4.811689 1.119912 0.000000 11 H 3.914208 3.558081 4.496532 1.123675 1.818224 12 C 3.938831 2.885952 3.427692 1.590858 2.226489 13 H 4.843996 3.914592 4.233480 2.225769 2.326865 14 H 4.489441 2.834932 3.907934 2.151953 2.875214 15 H 3.946623 2.942269 2.419267 3.369480 3.907564 16 H 2.445752 4.180575 3.900522 2.177598 2.362142 17 C 3.813539 4.536898 3.331727 3.852957 3.957900 18 H 3.802899 4.264482 2.796123 4.440560 4.756653 19 C 3.374280 4.843872 3.770098 3.556770 3.531308 20 H 2.824307 4.892530 3.752860 3.895168 4.007295 21 C 4.436680 5.688592 4.952387 3.459359 2.965146 22 C 4.995459 5.245547 4.390507 3.960383 3.768715 23 O 5.282711 5.887328 5.236597 3.733903 3.171618 24 O 5.024434 6.497033 5.921886 3.829989 3.106126 25 O 5.959756 5.718460 4.976890 4.682503 4.497369 11 12 13 14 15 11 H 0.000000 12 C 2.149545 0.000000 13 H 2.859706 1.119785 0.000000 14 H 2.113753 1.124142 1.817422 0.000000 15 H 4.165872 2.189076 2.395347 2.933397 0.000000 16 H 2.942455 3.348843 3.887472 4.150517 4.096687 17 C 4.944286 3.567607 3.563521 4.648092 2.426592 18 H 5.455224 3.921769 4.052896 4.892489 2.239072 19 C 4.639727 3.852779 3.975972 4.940999 3.387380 20 H 4.869863 4.427085 4.762060 5.434931 4.039733 21 C 4.524092 3.947007 3.765590 5.029038 4.042719 22 C 5.040223 3.473338 3.002294 4.540700 2.642753 23 O 4.792368 3.729755 3.178773 4.793902 3.674213 24 O 4.748593 4.660348 4.478232 5.653499 5.138720 25 O 5.673247 3.851264 3.154063 4.775507 2.843956 16 17 18 19 20 16 H 0.000000 17 C 3.337712 0.000000 18 H 4.002329 1.091067 0.000000 19 C 2.371909 1.354892 2.219668 0.000000 20 H 2.180548 2.217380 2.754998 1.089904 0.000000 21 C 2.604714 2.299391 3.374838 1.492458 2.272334 22 C 4.006092 1.488407 2.261307 2.305519 3.378256 23 O 3.645126 2.349010 3.377385 2.356085 3.386888 24 O 2.823217 3.502238 4.562607 2.504261 2.936863 25 O 5.106219 2.500488 2.920897 3.507770 4.564420 21 22 23 24 25 21 C 0.000000 22 C 2.273201 0.000000 23 O 1.411549 1.409109 0.000000 24 O 1.217565 3.403457 2.241222 0.000000 25 O 3.404841 1.217661 2.240693 4.445560 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.500930 0.777575 -0.783073 2 6 0 -1.506777 1.334199 0.090274 3 6 0 -1.481136 -1.340189 0.122637 4 6 0 -2.472397 -0.809279 -0.776384 5 1 0 -3.538558 1.040744 -0.439061 6 1 0 -2.388518 1.135994 -1.837529 7 1 0 -3.509640 -1.096152 -0.449298 8 1 0 -2.328240 -1.177576 -1.823463 9 6 0 -1.356943 0.802393 1.420422 10 1 0 -0.425840 1.181457 1.913941 11 1 0 -2.233329 1.064688 2.072951 12 6 0 -1.348111 -0.788344 1.437966 13 1 0 -0.421832 -1.145018 1.956338 14 1 0 -2.232419 -1.049049 2.081182 15 1 0 -0.741985 -2.070240 -0.229789 16 1 0 -0.735518 2.026243 -0.270127 17 6 0 0.925152 -0.676091 -1.309305 18 1 0 0.455052 -1.384299 -1.993318 19 6 0 0.913489 0.678740 -1.314621 20 1 0 0.421448 1.370489 -1.998192 21 6 0 1.711103 1.141941 -0.141297 22 6 0 1.726702 -1.131207 -0.140655 23 8 0 2.186198 0.007256 0.550977 24 8 0 2.019739 2.229380 0.311124 25 8 0 2.046371 -2.216100 0.310473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1467251 0.6853780 0.5692858 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 476.0021303487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.003486 0.002171 0.007181 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.796635668132E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9998 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 0.002896921 -0.005825759 0.001174646 2 6 0.003708570 0.004729707 -0.005070932 3 6 -0.003800064 -0.000940369 0.000535505 4 6 -0.000926964 0.007364619 -0.001129413 5 1 -0.000081711 0.001004032 -0.000386637 6 1 0.000140508 -0.000347463 0.000038887 7 1 0.000447599 -0.000542491 -0.000219737 8 1 -0.000110275 0.000122056 0.000018784 9 6 -0.000155359 -0.006962176 0.000462314 10 1 0.000090432 0.000485604 -0.000514576 11 1 -0.000157239 -0.000530947 0.000155867 12 6 -0.001182758 0.003038142 -0.002160130 13 1 0.000071557 0.000023469 -0.000093185 14 1 -0.000037362 -0.000232015 -0.000410217 15 1 0.000265869 -0.001641619 0.001285439 16 1 -0.003170524 -0.001201090 0.000781248 17 6 -0.004492254 -0.003984765 0.002365107 18 1 0.000490833 -0.000605310 0.001273136 19 6 -0.002530808 0.004065114 -0.000109652 20 1 0.000680355 0.000152899 0.002019150 21 6 0.003031281 0.000454642 0.000756661 22 6 0.003331187 0.002054569 -0.000105922 23 8 0.001056833 -0.001208725 0.000255875 24 8 0.000243660 -0.000231380 -0.000466360 25 8 0.000189713 0.000759257 -0.000455857 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364619 RMS 0.002195429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004847431 RMS 0.000961668 Search for a saddle point. Step number 18 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02567 0.00105 0.00274 0.00396 0.00436 Eigenvalues --- 0.01038 0.01296 0.01342 0.01595 0.01946 Eigenvalues --- 0.02124 0.02312 0.02396 0.02698 0.02929 Eigenvalues --- 0.02970 0.03133 0.03412 0.03523 0.03651 Eigenvalues --- 0.03668 0.03827 0.03880 0.03939 0.04177 Eigenvalues --- 0.04232 0.05101 0.05468 0.05529 0.06218 Eigenvalues --- 0.06758 0.06803 0.07222 0.08100 0.08379 Eigenvalues --- 0.08690 0.09287 0.10903 0.11495 0.14084 Eigenvalues --- 0.17400 0.18899 0.21256 0.25630 0.26936 Eigenvalues --- 0.30482 0.31865 0.32177 0.32297 0.32304 Eigenvalues --- 0.32598 0.32746 0.33534 0.33678 0.34186 Eigenvalues --- 0.34385 0.34804 0.36499 0.39426 0.41030 Eigenvalues --- 0.45014 0.45379 0.55102 0.56577 0.62975 Eigenvalues --- 1.07905 1.19394 1.43419 1.50017 Eigenvectors required to have negative eigenvalues: R11 R7 A18 D41 D51 1 -0.69095 -0.61528 0.10780 -0.10161 0.10113 R20 D40 D50 D42 D49 1 0.09612 -0.09469 0.09315 -0.09250 0.09057 RFO step: Lambda0=7.435210624D-04 Lambda=-2.29708006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05377223 RMS(Int)= 0.00151670 Iteration 2 RMS(Cart)= 0.00192183 RMS(Int)= 0.00042263 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00042263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71286 -0.00093 0.00000 0.00830 0.00810 2.72097 R2 2.99923 0.00411 0.00000 0.01369 0.01387 3.01310 R3 2.12481 -0.00011 0.00000 -0.00148 -0.00148 2.12333 R4 2.11529 0.00014 0.00000 -0.00382 -0.00382 2.11147 R5 2.72184 -0.00288 0.00000 -0.02676 -0.02599 2.69585 R6 2.07324 -0.00080 0.00000 -0.00249 -0.00249 2.07075 R7 5.43146 0.00379 0.00000 -0.13352 -0.13294 5.29852 R8 2.72062 -0.00341 0.00000 -0.01050 -0.01018 2.71044 R9 2.70721 0.00241 0.00000 0.02090 0.02034 2.72755 R10 2.07313 -0.00042 0.00000 -0.00090 -0.00090 2.07223 R11 5.43824 0.00247 0.00000 -0.12946 -0.13024 5.30800 R12 2.12555 -0.00012 0.00000 -0.00262 -0.00262 2.12293 R13 2.11514 0.00009 0.00000 -0.00363 -0.00363 2.11151 R14 2.11633 0.00004 0.00000 -0.00318 -0.00318 2.11315 R15 2.12344 0.00007 0.00000 -0.00019 -0.00019 2.12324 R16 3.00629 0.00395 0.00000 0.03269 0.03300 3.03928 R17 2.11609 0.00006 0.00000 -0.00484 -0.00484 2.11125 R18 2.12432 0.00037 0.00000 -0.00212 -0.00212 2.12220 R19 2.06182 -0.00033 0.00000 -0.00053 -0.00053 2.06128 R20 2.56037 -0.00179 0.00000 0.01983 0.01976 2.58013 R21 2.81268 0.00485 0.00000 -0.00707 -0.00674 2.80594 R22 2.05962 0.00011 0.00000 -0.00145 -0.00145 2.05817 R23 2.82034 0.00296 0.00000 -0.00580 -0.00588 2.81446 R24 2.66744 -0.00072 0.00000 0.00286 0.00240 2.66984 R25 2.30086 0.00040 0.00000 0.00037 0.00037 2.30124 R26 2.66283 0.00107 0.00000 -0.00376 -0.00396 2.65887 R27 2.30105 0.00084 0.00000 0.00023 0.00023 2.30127 A1 1.95266 0.00048 0.00000 -0.00252 -0.00330 1.94936 A2 1.94141 -0.00011 0.00000 0.00234 0.00217 1.94358 A3 1.95993 -0.00007 0.00000 0.00318 0.00347 1.96340 A4 1.82277 -0.00033 0.00000 -0.02674 -0.02649 1.79627 A5 1.89896 -0.00026 0.00000 0.00900 0.00922 1.90818 A6 1.88172 0.00026 0.00000 0.01350 0.01343 1.89515 A7 2.08368 0.00030 0.00000 -0.00741 -0.00836 2.07533 A8 2.13124 -0.00194 0.00000 -0.09493 -0.09422 2.03702 A9 1.76945 -0.00127 0.00000 -0.01835 -0.01899 1.75046 A10 2.05233 0.00179 0.00000 0.10360 0.10386 2.15619 A11 1.85418 0.00167 0.00000 0.08512 0.08564 1.93981 A12 0.91640 0.00013 0.00000 -0.06654 -0.06825 0.84814 A13 2.08889 -0.00031 0.00000 -0.01875 -0.01942 2.06946 A14 2.10447 -0.00041 0.00000 -0.00728 -0.00756 2.09691 A15 1.75168 -0.00004 0.00000 -0.00543 -0.00463 1.74705 A16 2.08143 0.00073 0.00000 0.02521 0.02610 2.10753 A17 1.86536 0.00076 0.00000 0.05088 0.05040 1.91576 A18 0.96472 -0.00058 0.00000 -0.04548 -0.04557 0.91914 A19 1.96461 -0.00080 0.00000 -0.02420 -0.02439 1.94022 A20 1.81280 -0.00001 0.00000 -0.01360 -0.01381 1.79899 A21 1.90431 0.00027 0.00000 0.00763 0.00800 1.91231 A22 1.93830 0.00051 0.00000 0.00536 0.00510 1.94341 A23 1.95428 0.00004 0.00000 0.01589 0.01580 1.97008 A24 1.88271 0.00001 0.00000 0.00803 0.00793 1.89065 A25 1.94817 0.00069 0.00000 0.03356 0.03307 1.98124 A26 1.94869 -0.00018 0.00000 -0.00625 -0.00612 1.94257 A27 1.96055 -0.00079 0.00000 -0.02570 -0.02555 1.93500 A28 1.88970 -0.00017 0.00000 0.00200 0.00195 1.89165 A29 1.90601 -0.00034 0.00000 -0.01231 -0.01153 1.89449 A30 1.80424 0.00079 0.00000 0.00685 0.00609 1.81034 A31 1.95469 -0.00005 0.00000 -0.00806 -0.00937 1.94532 A32 1.95967 0.00033 0.00000 0.00439 0.00503 1.96469 A33 1.94225 -0.00010 0.00000 0.00578 0.00565 1.94790 A34 1.90519 -0.00061 0.00000 -0.00024 0.00021 1.90539 A35 1.80682 0.00045 0.00000 -0.01198 -0.01156 1.79526 A36 1.88806 -0.00002 0.00000 0.00940 0.00916 1.89722 A37 1.37136 -0.00019 0.00000 -0.02494 -0.02465 1.34671 A38 1.79826 0.00014 0.00000 0.02488 0.02371 1.82197 A39 1.55984 0.00105 0.00000 0.05335 0.05356 1.61340 A40 2.26907 0.00014 0.00000 -0.01099 -0.01098 2.25810 A41 2.12444 0.00083 0.00000 0.00973 0.00950 2.13394 A42 1.88965 -0.00097 0.00000 0.00155 0.00061 1.89026 A43 1.80634 0.00024 0.00000 -0.02728 -0.02730 1.77903 A44 1.35070 0.00044 0.00000 0.03199 0.03208 1.38277 A45 1.56577 0.00012 0.00000 0.03740 0.03692 1.60268 A46 2.26661 -0.00041 0.00000 -0.01057 -0.01067 2.25594 A47 1.87828 0.00082 0.00000 -0.00744 -0.00688 1.87140 A48 2.13810 -0.00039 0.00000 0.01888 0.01745 2.15555 A49 1.89226 0.00022 0.00000 0.00414 0.00405 1.89631 A50 2.35292 0.00005 0.00000 -0.00087 -0.00083 2.35209 A51 2.03800 -0.00027 0.00000 -0.00329 -0.00325 2.03475 A52 1.89015 -0.00004 0.00000 0.00111 0.00163 1.89178 A53 2.35281 0.00028 0.00000 -0.00248 -0.00276 2.35005 A54 2.04023 -0.00024 0.00000 0.00137 0.00109 2.04133 A55 1.87443 -0.00004 0.00000 0.00050 0.00018 1.87461 D1 -0.80953 -0.00124 0.00000 -0.05949 -0.05934 -0.86887 D2 2.13654 -0.00013 0.00000 -0.04016 -0.04035 2.09619 D3 1.21764 0.00008 0.00000 0.03006 0.03005 1.24769 D4 1.22163 -0.00142 0.00000 -0.09301 -0.09297 1.12867 D5 -2.11548 -0.00031 0.00000 -0.07368 -0.07398 -2.18946 D6 -3.03438 -0.00010 0.00000 -0.00346 -0.00358 -3.03796 D7 -2.95083 -0.00120 0.00000 -0.07175 -0.07155 -3.02238 D8 -0.00475 -0.00010 0.00000 -0.05242 -0.05257 -0.05732 D9 -0.92365 0.00012 0.00000 0.01780 0.01783 -0.90582 D10 0.02305 -0.00037 0.00000 -0.00438 -0.00462 0.01844 D11 2.12129 -0.00019 0.00000 -0.01919 -0.01916 2.10213 D12 -2.15760 -0.00006 0.00000 -0.01345 -0.01356 -2.17116 D13 -2.07876 -0.00030 0.00000 0.01065 0.01043 -2.06833 D14 0.01947 -0.00011 0.00000 -0.00415 -0.00411 0.01536 D15 2.02377 0.00002 0.00000 0.00158 0.00149 2.02526 D16 2.19866 -0.00032 0.00000 0.00446 0.00425 2.20291 D17 -1.98629 -0.00013 0.00000 -0.01035 -0.01029 -1.99659 D18 0.01800 0.00000 0.00000 -0.00461 -0.00469 0.01331 D19 2.94407 0.00001 0.00000 0.03444 0.03429 2.97836 D20 -1.22122 0.00015 0.00000 0.05630 0.05626 -1.16497 D21 0.79643 0.00053 0.00000 0.04449 0.04412 0.84056 D22 -0.01077 -0.00063 0.00000 0.03748 0.03688 0.02612 D23 2.10712 -0.00050 0.00000 0.05934 0.05885 2.16597 D24 -2.15841 -0.00012 0.00000 0.04753 0.04672 -2.11169 D25 0.96186 0.00023 0.00000 -0.00104 -0.00147 0.96039 D26 3.07975 0.00037 0.00000 0.02082 0.02050 3.10025 D27 -1.18578 0.00074 0.00000 0.00901 0.00836 -1.17742 D28 -1.10819 -0.00020 0.00000 -0.05680 -0.05686 -1.16505 D29 1.13366 -0.00059 0.00000 -0.06100 -0.06152 1.07214 D30 -2.99424 -0.00110 0.00000 -0.05652 -0.05631 -3.05054 D31 1.08128 0.00026 0.00000 -0.03573 -0.03577 1.04551 D32 -2.96005 -0.00013 0.00000 -0.03993 -0.04044 -3.00049 D33 -0.80476 -0.00063 0.00000 -0.03545 -0.03522 -0.83998 D34 3.04682 0.00133 0.00000 0.03471 0.03492 3.08173 D35 -0.99452 0.00094 0.00000 0.03050 0.03025 -0.96426 D36 1.16077 0.00044 0.00000 0.03498 0.03547 1.19624 D37 0.78126 0.00053 0.00000 0.05650 0.05606 0.83732 D38 -1.24297 0.00071 0.00000 0.08532 0.08507 -1.15791 D39 2.93432 0.00031 0.00000 0.06040 0.05998 2.99430 D40 -2.22043 0.00039 0.00000 0.06133 0.06100 -2.15943 D41 2.03852 0.00057 0.00000 0.09015 0.09001 2.12853 D42 -0.06738 0.00017 0.00000 0.06523 0.06492 -0.00245 D43 -1.24955 -0.00024 0.00000 0.00598 0.00617 -1.24338 D44 3.00940 -0.00006 0.00000 0.03481 0.03517 3.04457 D45 0.90350 -0.00045 0.00000 0.00988 0.01009 0.91359 D46 -0.79356 -0.00100 0.00000 -0.06823 -0.06792 -0.86148 D47 -2.94436 -0.00041 0.00000 -0.06513 -0.06488 -3.00924 D48 1.21952 -0.00053 0.00000 -0.08452 -0.08455 1.13497 D49 2.20999 -0.00095 0.00000 -0.07556 -0.07563 2.13436 D50 0.05919 -0.00036 0.00000 -0.07246 -0.07259 -0.01340 D51 -2.06012 -0.00049 0.00000 -0.09185 -0.09226 -2.15238 D52 1.17714 -0.00067 0.00000 -0.04789 -0.04774 1.12940 D53 -0.97366 -0.00007 0.00000 -0.04478 -0.04470 -1.01836 D54 -3.09297 -0.00020 0.00000 -0.06418 -0.06437 3.12585 D55 -1.12798 0.00038 0.00000 -0.00142 -0.00150 -1.12949 D56 1.11981 0.00049 0.00000 -0.01790 -0.01824 1.10157 D57 3.01554 -0.00024 0.00000 -0.00182 -0.00108 3.01446 D58 2.96374 0.00042 0.00000 0.00011 0.00021 2.96394 D59 -1.07165 0.00053 0.00000 -0.01637 -0.01653 -1.08818 D60 0.82408 -0.00020 0.00000 -0.00028 0.00063 0.82471 D61 0.96924 0.00001 0.00000 0.00208 0.00224 0.97149 D62 -3.06615 0.00012 0.00000 -0.01440 -0.01450 -3.08064 D63 -1.17041 -0.00061 0.00000 0.00169 0.00266 -1.16775 D64 0.00784 -0.00005 0.00000 0.01112 0.01074 0.01858 D65 2.18907 -0.00012 0.00000 0.01090 0.01076 2.19984 D66 -2.08630 -0.00018 0.00000 0.01559 0.01558 -2.07072 D67 -2.16331 -0.00014 0.00000 -0.00503 -0.00557 -2.16888 D68 0.01793 -0.00020 0.00000 -0.00524 -0.00555 0.01238 D69 2.02574 -0.00026 0.00000 -0.00055 -0.00073 2.02501 D70 2.11112 -0.00018 0.00000 -0.00547 -0.00587 2.10525 D71 -1.99083 -0.00025 0.00000 -0.00568 -0.00584 -1.99668 D72 0.01698 -0.00031 0.00000 -0.00099 -0.00103 0.01596 D73 -0.00721 0.00058 0.00000 0.03794 0.03868 0.03147 D74 -1.48578 -0.00013 0.00000 0.01994 0.02057 -1.46520 D75 1.63443 0.00100 0.00000 0.06729 0.06762 1.70205 D76 1.49232 0.00046 0.00000 0.02372 0.02366 1.51598 D77 0.01376 -0.00025 0.00000 0.00572 0.00554 0.01930 D78 3.13397 0.00089 0.00000 0.05307 0.05259 -3.09663 D79 -1.64262 -0.00036 0.00000 -0.02884 -0.02827 -1.67090 D80 -3.12119 -0.00107 0.00000 -0.04684 -0.04638 3.11561 D81 -0.00098 0.00006 0.00000 0.00051 0.00066 -0.00032 D82 -1.80283 -0.00039 0.00000 -0.03112 -0.03063 -1.83345 D83 1.33938 -0.00025 0.00000 -0.02190 -0.02142 1.31796 D84 -3.13158 -0.00069 0.00000 -0.03403 -0.03430 3.11731 D85 0.01063 -0.00056 0.00000 -0.02481 -0.02509 -0.01446 D86 0.00403 0.00005 0.00000 0.01321 0.01307 0.01711 D87 -3.13695 0.00018 0.00000 0.02243 0.02228 -3.11466 D88 1.81414 0.00020 0.00000 -0.03110 -0.03146 1.78269 D89 -1.33126 0.00016 0.00000 -0.03823 -0.03858 -1.36985 D90 -0.00238 -0.00015 0.00000 -0.01405 -0.01415 -0.01653 D91 3.13540 -0.00019 0.00000 -0.02118 -0.02128 3.11412 D92 3.11975 0.00088 0.00000 0.02864 0.02914 -3.13429 D93 -0.02565 0.00084 0.00000 0.02151 0.02201 -0.00364 D94 0.00486 0.00018 0.00000 0.02209 0.02216 0.02702 D95 -3.13370 0.00021 0.00000 0.02775 0.02781 -3.10589 D96 -0.00544 -0.00015 0.00000 -0.02174 -0.02166 -0.02710 D97 3.13567 -0.00025 0.00000 -0.02907 -0.02901 3.10665 Item Value Threshold Converged? Maximum Force 0.004847 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.267010 0.001800 NO RMS Displacement 0.053458 0.001200 NO Predicted change in Energy=-1.015530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974365 -2.300925 -2.905811 2 6 0 3.406544 -2.307610 -3.054312 3 6 0 2.429074 0.149127 -3.109651 4 6 0 1.386892 -0.818750 -2.924452 5 1 0 1.469364 -2.782404 -3.786529 6 1 0 1.638656 -2.820169 -1.975145 7 1 0 0.683606 -0.835127 -3.800327 8 1 0 0.789167 -0.641433 -1.997207 9 6 0 3.993292 -1.556543 -4.115800 10 1 0 5.107573 -1.488328 -4.051267 11 1 0 3.722013 -1.985848 -5.118058 12 6 0 3.391439 -0.065847 -4.163652 13 1 0 4.231490 0.670102 -4.133914 14 1 0 2.910700 -0.022802 -5.177659 15 1 0 2.567886 0.955413 -2.379508 16 1 0 3.984352 -2.754904 -2.237714 17 6 0 3.703388 -0.015223 -0.611876 18 1 0 2.716128 0.371201 -0.355349 19 6 0 4.174195 -1.295552 -0.554701 20 1 0 3.658217 -2.206885 -0.255613 21 6 0 5.607555 -1.256726 -0.957354 22 6 0 4.812429 0.870393 -1.048297 23 8 0 5.952648 0.076803 -1.271475 24 8 0 6.493305 -2.086558 -1.056204 25 8 0 4.929250 2.068624 -1.231564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439873 0.000000 3 C 2.500212 2.644630 0.000000 4 C 1.594463 2.512481 1.434303 0.000000 5 H 1.123616 2.124674 3.158019 2.146140 0.000000 6 H 1.117343 2.133717 3.275451 2.229405 1.819669 7 H 2.148204 3.184201 2.119539 1.123404 2.099880 8 H 2.232525 3.277847 2.133497 1.117363 2.871951 9 C 2.468652 1.426580 2.523574 2.959218 2.825132 10 H 3.433566 2.135098 3.277539 3.944808 3.870567 11 H 2.836826 2.112367 3.203671 3.409811 2.735306 12 C 2.930159 2.501272 1.443357 2.474002 3.349071 13 H 3.928084 3.273048 2.137577 3.430920 4.435067 14 H 3.350800 3.158292 2.130301 2.834161 3.410000 15 H 3.351567 3.435990 1.096575 2.199856 4.142190 16 H 2.166217 1.095795 3.407720 3.311661 2.953769 17 C 3.670979 3.362833 2.808873 3.370433 4.767240 18 H 3.767668 3.864855 2.778110 3.127801 4.824172 19 C 3.373092 2.803856 3.414721 3.689461 4.468955 20 H 3.141298 2.811797 3.899630 3.769421 4.194004 21 C 4.252870 3.216526 4.087976 4.677103 5.239900 22 C 4.643515 4.012520 3.232614 4.255287 5.658351 23 O 4.914405 3.917471 3.974883 4.937659 5.882210 24 O 4.887517 3.683666 5.072761 5.583291 5.760110 25 O 5.534203 4.979204 3.669137 4.873510 6.483142 6 7 8 9 10 6 H 0.000000 7 H 2.860734 0.000000 8 H 2.338591 1.816563 0.000000 9 C 3.423955 3.402056 3.948706 0.000000 10 H 4.256462 4.478965 4.856442 1.118231 0.000000 11 H 3.861912 3.506065 4.488736 1.123573 1.818061 12 C 3.930407 2.838337 3.434618 1.608319 2.231859 13 H 4.854385 3.868394 4.258547 2.239422 2.330916 14 H 4.438407 2.741690 3.872839 2.156829 2.871024 15 H 3.909220 2.962309 2.420726 3.369928 3.900853 16 H 2.361248 4.125800 3.838464 2.227859 2.480890 17 C 3.740233 4.467386 3.286938 3.838905 3.996396 18 H 3.737583 4.177827 2.726591 4.414559 4.778772 19 C 3.281933 4.788559 3.737260 3.575231 3.624132 20 H 2.722414 4.826492 3.703408 3.928901 4.126009 21 C 4.385478 5.701361 4.967569 3.559707 3.142597 22 C 4.955011 5.246871 4.401441 3.996321 3.829948 23 O 5.243865 5.915193 5.263466 3.820613 3.300156 24 O 4.995023 6.545906 5.959116 3.986491 3.353884 25 O 5.939800 5.749418 5.007085 4.726169 4.542513 11 12 13 14 15 11 H 0.000000 12 C 2.169464 0.000000 13 H 2.877877 1.117224 0.000000 14 H 2.124931 1.123020 1.820441 0.000000 15 H 4.181230 2.214584 2.434526 2.983970 0.000000 16 H 2.992766 3.360328 3.922667 4.154562 3.974032 17 C 4.918270 3.565807 3.626749 4.634090 2.314308 18 H 5.408408 3.892329 4.082060 4.842290 2.111989 19 C 4.637371 3.892224 4.083851 4.958635 3.313155 20 H 4.867884 4.464076 4.862809 5.436501 3.962307 21 C 4.625834 4.075500 3.961912 5.158156 4.019411 22 C 5.090194 3.549816 3.146210 4.633142 2.611001 23 O 4.901679 3.865854 3.392336 4.951933 3.668283 24 O 4.918217 4.833329 4.710337 5.837854 5.139419 25 O 5.744649 3.939285 3.296417 4.901048 2.851851 16 17 18 19 20 16 H 0.000000 17 C 3.198147 0.000000 18 H 3.863188 1.090785 0.000000 19 C 2.235684 1.365347 2.223458 0.000000 20 H 2.082166 2.220889 2.746635 1.089135 0.000000 21 C 2.553164 2.299247 3.372374 1.489348 2.279290 22 C 3.904255 1.484841 2.263592 2.311341 3.380857 23 O 3.581392 2.345785 3.376539 2.357968 3.392877 24 O 2.852630 3.503069 4.560575 2.501093 2.948415 25 O 5.017130 2.495831 2.923510 3.513678 4.565959 21 22 23 24 25 21 C 0.000000 22 C 2.272693 0.000000 23 O 1.412820 1.407015 0.000000 24 O 1.217762 3.401318 2.240264 0.000000 25 O 3.404885 1.217781 2.239707 4.443259 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.430104 0.860155 -0.784322 2 6 0 -1.434931 1.330851 0.143746 3 6 0 -1.520051 -1.311006 0.057653 4 6 0 -2.471058 -0.732554 -0.846893 5 1 0 -3.466947 1.124841 -0.441669 6 1 0 -2.280674 1.267044 -1.814160 7 1 0 -3.524999 -0.971914 -0.540379 8 1 0 -2.327066 -1.069417 -1.902492 9 6 0 -1.406515 0.783435 1.460811 10 1 0 -0.505450 1.085390 2.050171 11 1 0 -2.323445 1.071876 2.042580 12 6 0 -1.473206 -0.822852 1.415147 13 1 0 -0.613411 -1.242303 1.992212 14 1 0 -2.423459 -1.049427 1.969096 15 1 0 -0.758435 -2.006546 -0.314695 16 1 0 -0.640804 1.965440 -0.265430 17 6 0 0.872605 -0.668321 -1.265948 18 1 0 0.384435 -1.349079 -1.964568 19 6 0 0.904447 0.696654 -1.265762 20 1 0 0.434977 1.397075 -1.955126 21 6 0 1.763318 1.117573 -0.124128 22 6 0 1.703009 -1.154294 -0.135014 23 8 0 2.212702 -0.037964 0.553255 24 8 0 2.143492 2.188388 0.313784 25 8 0 2.018831 -2.253026 0.284551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1520607 0.6778508 0.5642066 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 475.6077639276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.011329 0.005438 0.011976 Ang= -1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.657443710872E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9999 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 0.002131256 -0.004912276 -0.002842855 2 6 -0.010306484 -0.007361872 0.004476480 3 6 0.003129339 0.001753239 -0.009598980 4 6 -0.001252285 0.003913112 -0.000674621 5 1 0.000151869 -0.001281741 0.000311576 6 1 -0.000416852 0.000394565 0.000282825 7 1 -0.000800400 0.000481675 -0.000171211 8 1 0.000200134 -0.000206356 0.000508492 9 6 0.003777853 0.000776137 -0.001242339 10 1 -0.000023810 -0.000487554 0.000594596 11 1 -0.000273981 0.001162010 -0.000327518 12 6 -0.006923822 0.003670466 0.005945077 13 1 0.000375123 -0.000431650 0.000153614 14 1 -0.000202346 0.000214209 0.000490048 15 1 0.001258986 0.000113000 -0.002660470 16 1 0.005989362 -0.000504454 -0.005585159 17 6 -0.001540111 -0.015700646 0.006994956 18 1 0.000211559 -0.000623668 0.000712076 19 6 -0.006242426 0.018393961 0.002401758 20 1 0.000806062 -0.000330472 0.001638585 21 6 0.004496744 -0.000474639 -0.000394979 22 6 0.002737630 0.002703806 -0.000669526 23 8 0.001999809 -0.002462053 0.001081589 24 8 0.000327528 -0.000287108 -0.000559959 25 8 0.000389262 0.001488307 -0.000864054 ------------------------------------------------------------------- Cartesian Forces: Max 0.018393961 RMS 0.004116500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010345144 RMS 0.001697911 Search for a saddle point. Step number 19 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02091 0.00094 0.00239 0.00407 0.00657 Eigenvalues --- 0.01070 0.01332 0.01361 0.01583 0.01940 Eigenvalues --- 0.02109 0.02339 0.02488 0.02769 0.02974 Eigenvalues --- 0.03121 0.03420 0.03479 0.03645 0.03657 Eigenvalues --- 0.03833 0.03845 0.03887 0.04108 0.04215 Eigenvalues --- 0.04304 0.05106 0.05458 0.05563 0.06251 Eigenvalues --- 0.06743 0.06834 0.07214 0.08087 0.08363 Eigenvalues --- 0.08736 0.09290 0.10911 0.11548 0.14164 Eigenvalues --- 0.17407 0.18940 0.21313 0.25769 0.27236 Eigenvalues --- 0.30492 0.31868 0.32177 0.32297 0.32319 Eigenvalues --- 0.32598 0.32746 0.33537 0.33687 0.34250 Eigenvalues --- 0.34387 0.34836 0.36559 0.39406 0.41080 Eigenvalues --- 0.45223 0.45418 0.55177 0.56788 0.62971 Eigenvalues --- 1.07927 1.19451 1.43439 1.50121 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D50 1 0.62563 0.50751 -0.19820 0.19237 -0.17341 D49 D42 D40 A18 D5 1 -0.17024 0.16354 0.16080 -0.15487 -0.11824 RFO step: Lambda0=1.737206211D-03 Lambda=-3.77481311D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04305221 RMS(Int)= 0.00102596 Iteration 2 RMS(Cart)= 0.00112469 RMS(Int)= 0.00029074 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00029074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72097 -0.00116 0.00000 -0.00418 -0.00409 2.71687 R2 3.01310 0.00537 0.00000 -0.01297 -0.01301 3.00009 R3 2.12333 0.00024 0.00000 0.00159 0.00159 2.12492 R4 2.11147 0.00018 0.00000 0.00283 0.00283 2.11431 R5 2.69585 0.00339 0.00000 0.02160 0.02186 2.71771 R6 2.07075 -0.00080 0.00000 -0.00123 -0.00123 2.06952 R7 5.29852 0.00655 0.00000 0.01616 0.01656 5.31508 R8 2.71044 0.00146 0.00000 0.01218 0.01207 2.72252 R9 2.72755 -0.00839 0.00000 -0.01528 -0.01534 2.71221 R10 2.07223 -0.00153 0.00000 -0.00065 -0.00065 2.07158 R11 5.30800 0.00561 0.00000 -0.10128 -0.10179 5.20621 R12 2.12293 0.00063 0.00000 0.00209 0.00209 2.12502 R13 2.11151 0.00028 0.00000 0.00265 0.00265 2.11416 R14 2.11315 -0.00002 0.00000 0.00216 0.00216 2.11531 R15 2.12324 -0.00009 0.00000 0.00056 0.00056 2.12380 R16 3.03928 0.00264 0.00000 -0.02353 -0.02326 3.01603 R17 2.11125 0.00000 0.00000 0.00383 0.00383 2.11508 R18 2.12220 -0.00035 0.00000 0.00188 0.00188 2.12408 R19 2.06128 -0.00024 0.00000 -0.00214 -0.00214 2.05915 R20 2.58013 -0.01035 0.00000 -0.00259 -0.00280 2.57733 R21 2.80594 0.00642 0.00000 -0.00078 -0.00078 2.80517 R22 2.05817 0.00034 0.00000 0.00146 0.00146 2.05963 R23 2.81446 0.00490 0.00000 -0.00465 -0.00463 2.80983 R24 2.66984 -0.00235 0.00000 -0.00200 -0.00203 2.66781 R25 2.30124 0.00048 0.00000 0.00043 0.00043 2.30167 R26 2.65887 0.00137 0.00000 0.00254 0.00250 2.66137 R27 2.30127 0.00163 0.00000 0.00065 0.00065 2.30192 A1 1.94936 -0.00172 0.00000 0.00188 0.00197 1.95133 A2 1.94358 0.00044 0.00000 -0.00478 -0.00491 1.93868 A3 1.96340 0.00043 0.00000 -0.00181 -0.00188 1.96152 A4 1.79627 0.00101 0.00000 0.02136 0.02117 1.81744 A5 1.90818 0.00037 0.00000 -0.00491 -0.00477 1.90342 A6 1.89515 -0.00048 0.00000 -0.01031 -0.01030 1.88485 A7 2.07533 -0.00038 0.00000 0.00687 0.00586 2.08119 A8 2.03702 0.00356 0.00000 0.07098 0.07189 2.10891 A9 1.75046 0.00200 0.00000 0.00285 0.00213 1.75259 A10 2.15619 -0.00313 0.00000 -0.07369 -0.07389 2.08230 A11 1.93981 -0.00325 0.00000 -0.06683 -0.06638 1.87343 A12 0.84814 0.00224 0.00000 0.09556 0.09525 0.94339 A13 2.06946 0.00062 0.00000 0.00872 0.00823 2.07770 A14 2.09691 0.00049 0.00000 0.00882 0.00773 2.10464 A15 1.74705 0.00006 0.00000 0.00181 0.00203 1.74908 A16 2.10753 -0.00110 0.00000 -0.00985 -0.00989 2.09764 A17 1.91576 -0.00083 0.00000 -0.02120 -0.02122 1.89453 A18 0.91914 0.00065 0.00000 0.06822 0.06829 0.98743 A19 1.94022 0.00073 0.00000 0.01907 0.01893 1.95915 A20 1.79899 0.00061 0.00000 0.01097 0.01083 1.80983 A21 1.91231 -0.00096 0.00000 -0.00552 -0.00524 1.90706 A22 1.94341 -0.00057 0.00000 -0.00502 -0.00525 1.93816 A23 1.97008 0.00014 0.00000 -0.01266 -0.01264 1.95744 A24 1.89065 0.00005 0.00000 -0.00531 -0.00539 1.88526 A25 1.98124 -0.00032 0.00000 -0.02179 -0.02206 1.95918 A26 1.94257 0.00054 0.00000 0.00102 0.00108 1.94365 A27 1.93500 -0.00010 0.00000 0.01794 0.01800 1.95299 A28 1.89165 0.00014 0.00000 -0.00169 -0.00176 1.88989 A29 1.89449 0.00026 0.00000 0.00820 0.00841 1.90289 A30 1.81034 -0.00054 0.00000 -0.00193 -0.00207 1.80826 A31 1.94532 0.00099 0.00000 0.00755 0.00723 1.95255 A32 1.96469 -0.00036 0.00000 -0.00318 -0.00294 1.96175 A33 1.94790 -0.00018 0.00000 -0.00535 -0.00552 1.94237 A34 1.90539 -0.00052 0.00000 -0.00075 -0.00081 1.90459 A35 1.79526 -0.00020 0.00000 0.00986 0.01014 1.80540 A36 1.89722 0.00027 0.00000 -0.00731 -0.00740 1.88983 A37 1.34671 0.00013 0.00000 0.01663 0.01684 1.36355 A38 1.82197 0.00157 0.00000 0.00707 0.00637 1.82834 A39 1.61340 -0.00119 0.00000 -0.02712 -0.02692 1.58648 A40 2.25810 0.00030 0.00000 0.00463 0.00447 2.26257 A41 2.13394 0.00011 0.00000 0.00220 0.00232 2.13626 A42 1.89026 -0.00044 0.00000 -0.00680 -0.00675 1.88351 A43 1.77903 0.00053 0.00000 0.00691 0.00684 1.78587 A44 1.38277 -0.00048 0.00000 -0.00905 -0.00904 1.37374 A45 1.60268 0.00019 0.00000 -0.00312 -0.00314 1.59955 A46 2.25594 0.00005 0.00000 0.00611 0.00617 2.26211 A47 1.87140 0.00178 0.00000 0.00782 0.00780 1.87920 A48 2.15555 -0.00185 0.00000 -0.01382 -0.01387 2.14169 A49 1.89631 0.00027 0.00000 -0.00273 -0.00272 1.89359 A50 2.35209 0.00006 0.00000 0.00177 0.00176 2.35385 A51 2.03475 -0.00034 0.00000 0.00098 0.00097 2.03572 A52 1.89178 -0.00005 0.00000 0.00304 0.00303 1.89480 A53 2.35005 0.00049 0.00000 0.00012 0.00012 2.35017 A54 2.04133 -0.00044 0.00000 -0.00313 -0.00313 2.03820 A55 1.87461 -0.00157 0.00000 -0.00115 -0.00122 1.87339 D1 -0.86887 0.00103 0.00000 0.04518 0.04511 -0.82376 D2 2.09619 0.00107 0.00000 0.06230 0.06328 2.15947 D3 1.24769 -0.00178 0.00000 -0.03356 -0.03365 1.21404 D4 1.12867 0.00150 0.00000 0.06982 0.06952 1.19819 D5 -2.18946 0.00154 0.00000 0.08694 0.08769 -2.10177 D6 -3.03796 -0.00131 0.00000 -0.00892 -0.00924 -3.04720 D7 -3.02238 0.00152 0.00000 0.05158 0.05130 -2.97108 D8 -0.05732 0.00156 0.00000 0.06869 0.06947 0.01215 D9 -0.90582 -0.00129 0.00000 -0.02717 -0.02746 -0.93328 D10 0.01844 0.00052 0.00000 -0.00192 -0.00194 0.01650 D11 2.10213 0.00056 0.00000 0.00772 0.00773 2.10986 D12 -2.17116 0.00052 0.00000 0.00482 0.00475 -2.16641 D13 -2.06833 0.00025 0.00000 -0.00973 -0.00974 -2.07807 D14 0.01536 0.00029 0.00000 -0.00009 -0.00007 0.01529 D15 2.02526 0.00024 0.00000 -0.00300 -0.00305 2.02220 D16 2.20291 0.00014 0.00000 -0.00652 -0.00646 2.19645 D17 -1.99659 0.00017 0.00000 0.00312 0.00321 -1.99337 D18 0.01331 0.00013 0.00000 0.00021 0.00023 0.01354 D19 2.97836 0.00044 0.00000 -0.02544 -0.02590 2.95247 D20 -1.16497 0.00080 0.00000 -0.04305 -0.04341 -1.20838 D21 0.84056 0.00040 0.00000 -0.03392 -0.03424 0.80632 D22 0.02612 -0.00034 0.00000 -0.06003 -0.05932 -0.03320 D23 2.16597 0.00002 0.00000 -0.07764 -0.07683 2.08914 D24 -2.11169 -0.00038 0.00000 -0.06852 -0.06766 -2.17935 D25 0.96039 0.00062 0.00000 0.01930 0.01861 0.97900 D26 3.10025 0.00099 0.00000 0.00170 0.00110 3.10134 D27 -1.17742 0.00059 0.00000 0.01082 0.01027 -1.16715 D28 -1.16505 0.00093 0.00000 0.04972 0.04922 -1.11583 D29 1.07214 0.00088 0.00000 0.05439 0.05393 1.12607 D30 -3.05054 -0.00100 0.00000 0.04171 0.04125 -3.00930 D31 1.04551 0.00004 0.00000 0.02529 0.02543 1.07094 D32 -3.00049 0.00000 0.00000 0.02996 0.03013 -2.97035 D33 -0.83998 -0.00189 0.00000 0.01728 0.01745 -0.82253 D34 3.08173 -0.00158 0.00000 -0.02096 -0.02081 3.06092 D35 -0.96426 -0.00162 0.00000 -0.01630 -0.01611 -0.98037 D36 1.19624 -0.00350 0.00000 -0.02897 -0.02879 1.16745 D37 0.83732 0.00047 0.00000 -0.03154 -0.03171 0.80561 D38 -1.15791 -0.00038 0.00000 -0.05353 -0.05348 -1.21138 D39 2.99430 -0.00013 0.00000 -0.03367 -0.03373 2.96057 D40 -2.15943 0.00046 0.00000 -0.09030 -0.09080 -2.25023 D41 2.12853 -0.00040 0.00000 -0.11230 -0.11257 2.01596 D42 -0.00245 -0.00014 0.00000 -0.09243 -0.09282 -0.09527 D43 -1.24338 0.00115 0.00000 -0.01086 -0.01085 -1.25423 D44 3.04457 0.00030 0.00000 -0.03285 -0.03262 3.01196 D45 0.91359 0.00055 0.00000 -0.01298 -0.01287 0.90072 D46 -0.86148 0.00010 0.00000 0.04052 0.04049 -0.82099 D47 -3.00924 0.00030 0.00000 0.03817 0.03829 -2.97095 D48 1.13497 0.00035 0.00000 0.05407 0.05410 1.18907 D49 2.13436 0.00025 0.00000 0.10127 0.10084 2.23521 D50 -0.01340 0.00045 0.00000 0.09893 0.09864 0.08525 D51 -2.15238 0.00050 0.00000 0.11482 0.11446 -2.03792 D52 1.12940 -0.00007 0.00000 0.03239 0.03223 1.16163 D53 -1.01836 0.00014 0.00000 0.03005 0.03003 -0.98833 D54 3.12585 0.00018 0.00000 0.04595 0.04584 -3.11149 D55 -1.12949 0.00048 0.00000 0.01556 0.01512 -1.11437 D56 1.10157 0.00067 0.00000 0.02218 0.02195 1.12352 D57 3.01446 0.00009 0.00000 0.00827 0.00802 3.02248 D58 2.96394 0.00013 0.00000 0.01444 0.01439 2.97834 D59 -1.08818 0.00032 0.00000 0.02106 0.02122 -1.06696 D60 0.82471 -0.00027 0.00000 0.00715 0.00729 0.83200 D61 0.97149 0.00091 0.00000 0.00902 0.00921 0.98069 D62 -3.08064 0.00110 0.00000 0.01564 0.01604 -3.06460 D63 -1.16775 0.00052 0.00000 0.00173 0.00211 -1.16565 D64 0.01858 0.00022 0.00000 -0.00082 -0.00106 0.01751 D65 2.19984 0.00007 0.00000 -0.00016 -0.00035 2.19949 D66 -2.07072 0.00006 0.00000 -0.00393 -0.00411 -2.07483 D67 -2.16888 0.00051 0.00000 0.00882 0.00865 -2.16023 D68 0.01238 0.00036 0.00000 0.00949 0.00936 0.02175 D69 2.02501 0.00035 0.00000 0.00571 0.00560 2.03062 D70 2.10525 0.00049 0.00000 0.00818 0.00807 2.11332 D71 -1.99668 0.00034 0.00000 0.00884 0.00879 -1.98789 D72 0.01596 0.00034 0.00000 0.00507 0.00503 0.02098 D73 0.03147 -0.00172 0.00000 -0.03498 -0.03493 -0.00346 D74 -1.46520 -0.00153 0.00000 -0.02969 -0.02962 -1.49482 D75 1.70205 -0.00090 0.00000 -0.03413 -0.03408 1.66798 D76 1.51598 -0.00023 0.00000 -0.00672 -0.00680 1.50918 D77 0.01930 -0.00005 0.00000 -0.00143 -0.00148 0.01782 D78 -3.09663 0.00059 0.00000 -0.00587 -0.00594 -3.10257 D79 -1.67090 -0.00086 0.00000 -0.00580 -0.00575 -1.67665 D80 3.11561 -0.00067 0.00000 -0.00051 -0.00043 3.11518 D81 -0.00032 -0.00004 0.00000 -0.00496 -0.00489 -0.00521 D82 -1.83345 -0.00117 0.00000 0.00384 0.00410 -1.82935 D83 1.31796 -0.00094 0.00000 0.00017 0.00040 1.31836 D84 3.11731 -0.00055 0.00000 0.00167 0.00168 3.11899 D85 -0.01446 -0.00032 0.00000 -0.00199 -0.00201 -0.01648 D86 0.01711 0.00002 0.00000 0.00074 0.00063 0.01774 D87 -3.11466 0.00025 0.00000 -0.00293 -0.00306 -3.11773 D88 1.78269 0.00084 0.00000 0.01468 0.01458 1.79727 D89 -1.36985 0.00065 0.00000 0.01642 0.01634 -1.35351 D90 -0.01653 0.00003 0.00000 0.00760 0.00759 -0.00894 D91 3.11412 -0.00016 0.00000 0.00934 0.00935 3.12347 D92 -3.13429 0.00058 0.00000 0.00314 0.00318 -3.13111 D93 -0.00364 0.00039 0.00000 0.00488 0.00493 0.00130 D94 0.02702 -0.00006 0.00000 -0.00715 -0.00716 0.01986 D95 -3.10589 0.00009 0.00000 -0.00854 -0.00856 -3.11445 D96 -0.02710 0.00003 0.00000 0.00402 0.00410 -0.02300 D97 3.10665 -0.00015 0.00000 0.00696 0.00706 3.11371 Item Value Threshold Converged? Maximum Force 0.010345 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.187788 0.001800 NO RMS Displacement 0.043016 0.001200 NO Predicted change in Energy=-1.161105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.947185 -2.308439 -2.902616 2 6 0 3.376551 -2.351125 -3.051252 3 6 0 2.449495 0.149499 -3.088098 4 6 0 1.397636 -0.819034 -2.911651 5 1 0 1.434940 -2.795386 -3.777199 6 1 0 1.600265 -2.820196 -1.970114 7 1 0 0.684482 -0.803654 -3.780962 8 1 0 0.808940 -0.637095 -1.977860 9 6 0 3.999907 -1.561668 -4.079095 10 1 0 5.113510 -1.527715 -3.970771 11 1 0 3.757144 -1.956959 -5.102760 12 6 0 3.434275 -0.069547 -4.108947 13 1 0 4.289880 0.648457 -4.037288 14 1 0 2.984760 0.018995 -5.135354 15 1 0 2.545961 0.999395 -2.402462 16 1 0 4.003426 -2.854277 -2.307476 17 6 0 3.683219 -0.015874 -0.630325 18 1 0 2.695924 0.358286 -0.360886 19 6 0 4.177407 -1.285829 -0.574439 20 1 0 3.688673 -2.208513 -0.261880 21 6 0 5.599158 -1.236303 -1.006916 22 6 0 4.774203 0.878806 -1.091664 23 8 0 5.922663 0.099324 -1.330126 24 8 0 6.490480 -2.057958 -1.124918 25 8 0 4.873445 2.076838 -1.288384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437708 0.000000 3 C 2.515587 2.667191 0.000000 4 C 1.587581 2.506571 1.440693 0.000000 5 H 1.124459 2.119958 3.190067 2.157900 0.000000 6 H 1.118842 2.131685 3.284838 2.220855 1.814802 7 H 2.151811 3.189731 2.122223 1.124512 2.128427 8 H 2.223548 3.268440 2.131379 1.118763 2.878840 9 C 2.481015 1.438150 2.512756 2.947243 2.862212 10 H 3.431633 2.130856 3.269424 3.928318 3.895682 11 H 2.870561 2.123417 3.194679 3.415129 2.802267 12 C 2.946067 2.515482 1.435237 2.478537 3.396704 13 H 3.939408 3.286933 2.130009 3.433026 4.480891 14 H 3.388013 3.180322 2.120094 2.857641 3.488162 15 H 3.398596 3.512377 1.096232 2.210115 4.186243 16 H 2.209131 1.095143 3.470842 3.361158 2.959844 17 C 3.665102 3.377622 2.755007 3.327672 4.762695 18 H 3.759311 3.878431 2.746270 3.094840 4.817356 19 C 3.382311 2.812619 3.371101 3.661636 4.478566 20 H 3.164846 2.810401 3.883720 3.768393 4.216776 21 C 4.252065 3.219024 4.021459 4.631944 5.238885 22 C 4.629267 4.028135 3.149905 4.194784 5.644685 23 O 4.906575 3.930606 3.893055 4.880622 5.874281 24 O 4.885128 3.673317 5.005646 5.537544 5.756464 25 O 5.513565 4.995523 3.581779 4.806487 6.461895 6 7 8 9 10 6 H 0.000000 7 H 2.860816 0.000000 8 H 2.322108 1.815050 0.000000 9 C 3.433653 3.414017 3.930940 0.000000 10 H 4.244529 4.491835 4.826409 1.119375 0.000000 11 H 3.900099 3.538151 4.494324 1.123868 1.818071 12 C 3.937546 2.864934 3.428706 1.596013 2.228268 13 H 4.851679 3.895282 4.243917 2.229459 2.327770 14 H 4.471753 2.793279 3.890297 2.155157 2.877524 15 H 3.958603 2.935362 2.423969 3.388820 3.929146 16 H 2.426965 4.170325 3.902472 2.193053 2.399709 17 C 3.741383 4.420354 3.234694 3.792596 3.935730 18 H 3.727308 4.134358 2.676956 4.383112 4.736348 19 C 3.308149 4.766005 3.706348 3.519972 3.531270 20 H 2.766525 4.835569 3.702270 3.884122 4.031069 21 C 4.407676 5.660084 4.924222 3.478757 3.017484 22 C 4.952592 5.175791 4.336659 3.934487 3.767722 23 O 5.255122 5.853248 5.206922 3.743356 3.205462 24 O 5.020913 6.506724 5.918298 3.895692 3.205632 25 O 5.929536 5.661942 4.935687 4.667962 4.499515 11 12 13 14 15 11 H 0.000000 12 C 2.157367 0.000000 13 H 2.864827 1.119252 0.000000 14 H 2.121800 1.124017 1.818051 0.000000 15 H 4.183133 2.200870 2.416003 2.936397 0.000000 16 H 2.946090 3.365108 3.917072 4.158157 4.121167 17 C 4.876059 3.487931 3.523744 4.558985 2.337647 18 H 5.382556 3.843977 4.017565 4.795214 2.145120 19 C 4.597034 3.811080 3.968052 4.891514 3.350453 20 H 4.847895 4.409061 4.772571 5.404445 4.022257 21 C 4.548439 3.958615 3.801274 5.045280 4.033349 22 C 5.016459 3.434934 2.994049 4.504753 2.588010 23 O 4.811501 3.733958 3.208778 4.808065 3.655428 24 O 4.827479 4.711538 4.544141 5.717289 5.151578 25 O 5.662783 3.825409 3.152348 4.754054 2.796290 16 17 18 19 20 16 H 0.000000 17 C 3.312386 0.000000 18 H 3.977353 1.089653 0.000000 19 C 2.343867 1.363867 2.223401 0.000000 20 H 2.168073 2.223387 2.753872 1.089908 0.000000 21 C 2.618331 2.302627 3.374735 1.486897 2.269411 22 C 4.001026 1.484430 2.263675 2.304199 3.376161 23 O 3.655467 2.349064 3.379103 2.352792 3.384963 24 O 2.866706 3.506486 4.562963 2.499903 2.935579 25 O 5.109930 2.495821 2.924940 3.507381 4.563073 21 22 23 24 25 21 C 0.000000 22 C 2.271875 0.000000 23 O 1.411743 1.408339 0.000000 24 O 1.217989 3.401660 2.240176 0.000000 25 O 3.403349 1.218125 2.239010 4.442754 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.468146 0.813133 -0.769367 2 6 0 -1.474619 1.345659 0.123003 3 6 0 -1.455036 -1.321307 0.094319 4 6 0 -2.447096 -0.774091 -0.795608 5 1 0 -3.505466 1.068172 -0.418183 6 1 0 -2.352613 1.197343 -1.813801 7 1 0 -3.484439 -1.059555 -0.468567 8 1 0 -2.307788 -1.124064 -1.849051 9 6 0 -1.350520 0.794610 1.445583 10 1 0 -0.428108 1.152510 1.969094 11 1 0 -2.239956 1.053342 2.082010 12 6 0 -1.352848 -0.801305 1.428134 13 1 0 -0.443651 -1.175201 1.963194 14 1 0 -2.256890 -1.067985 2.040509 15 1 0 -0.734654 -2.066050 -0.263637 16 1 0 -0.720987 2.054995 -0.235072 17 6 0 0.843827 -0.671802 -1.278065 18 1 0 0.356176 -1.358235 -1.969693 19 6 0 0.873003 0.691749 -1.281241 20 1 0 0.402513 1.395246 -1.967995 21 6 0 1.725898 1.127578 -0.143925 22 6 0 1.680633 -1.143845 -0.146489 23 8 0 2.187741 -0.020670 0.535227 24 8 0 2.092980 2.204197 0.291551 25 8 0 2.002440 -2.237625 0.282364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1527936 0.6949684 0.5745760 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.1537870326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.005756 -0.007430 -0.005780 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.724803344144E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 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 0.001991940 -0.003957963 -0.000019719 2 6 0.000666284 0.001464729 -0.002837007 3 6 -0.004313912 -0.000079320 -0.002019773 4 6 0.000009433 0.005210304 -0.000301577 5 1 -0.000066129 0.000296266 -0.000110622 6 1 0.000141133 -0.000125955 0.000100837 7 1 0.000117028 -0.000022444 -0.000180620 8 1 -0.000028155 0.000069657 0.000146178 9 6 -0.000192887 -0.003022398 0.000330091 10 1 -0.000069548 0.000012736 -0.000057795 11 1 -0.000129990 0.000069807 0.000077873 12 6 -0.000458671 0.001242322 -0.000268142 13 1 0.000069605 -0.000059395 0.000068381 14 1 -0.000116874 -0.000206856 -0.000120358 15 1 0.000493369 -0.000578086 -0.000617828 16 1 -0.000130344 -0.000984358 0.000054747 17 6 -0.000712634 -0.014023265 0.004955457 18 1 -0.000243887 -0.000432547 0.001014105 19 6 -0.008180567 0.010484966 0.001139994 20 1 0.000316863 0.000417086 0.001073260 21 6 0.004689594 0.000068672 -0.000477392 22 6 0.003743532 0.004328405 -0.001281372 23 8 0.001634791 -0.001125328 0.000737091 24 8 0.000457364 -0.000470297 -0.000652751 25 8 0.000312659 0.001423262 -0.000753059 ------------------------------------------------------------------- Cartesian Forces: Max 0.014023265 RMS 0.002734528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008180725 RMS 0.001126819 Search for a saddle point. Step number 20 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00439 0.00098 0.00246 0.00407 0.00697 Eigenvalues --- 0.01055 0.01247 0.01355 0.01582 0.01913 Eigenvalues --- 0.02000 0.02338 0.02562 0.02755 0.02965 Eigenvalues --- 0.03107 0.03446 0.03527 0.03648 0.03657 Eigenvalues --- 0.03821 0.03847 0.03889 0.04157 0.04220 Eigenvalues --- 0.04364 0.05106 0.05474 0.05562 0.06262 Eigenvalues --- 0.06746 0.06838 0.07227 0.08100 0.08362 Eigenvalues --- 0.08730 0.09281 0.10912 0.11528 0.14275 Eigenvalues --- 0.17444 0.18927 0.21350 0.25879 0.27310 Eigenvalues --- 0.30531 0.31877 0.32183 0.32297 0.32330 Eigenvalues --- 0.32598 0.32746 0.33538 0.33687 0.34248 Eigenvalues --- 0.34395 0.34837 0.36571 0.39463 0.41074 Eigenvalues --- 0.45361 0.45486 0.55225 0.56903 0.63024 Eigenvalues --- 1.07924 1.19562 1.43451 1.50356 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D50 1 -0.48652 -0.41872 0.25924 -0.25085 0.22785 D42 D49 D40 A18 D5 1 -0.22398 0.22178 -0.21656 0.21279 0.14937 RFO step: Lambda0=1.668888242D-03 Lambda=-1.36555378D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05325486 RMS(Int)= 0.00165960 Iteration 2 RMS(Cart)= 0.00163764 RMS(Int)= 0.00037812 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00037810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71687 -0.00081 0.00000 0.01029 0.01047 2.72734 R2 3.00009 0.00307 0.00000 -0.01829 -0.01814 2.98195 R3 2.12492 -0.00001 0.00000 0.00048 0.00048 2.12540 R4 2.11431 0.00010 0.00000 0.00297 0.00297 2.11728 R5 2.71771 -0.00154 0.00000 -0.01663 -0.01659 2.70112 R6 2.06952 0.00041 0.00000 0.00691 0.00691 2.07643 R7 5.31508 0.00296 0.00000 -0.07060 -0.07030 5.24478 R8 2.72252 -0.00271 0.00000 -0.00969 -0.00976 2.71276 R9 2.71221 0.00057 0.00000 0.02583 0.02569 2.73789 R10 2.07158 -0.00079 0.00000 -0.00270 -0.00270 2.06888 R11 5.20621 0.00384 0.00000 -0.13001 -0.13032 5.07589 R12 2.12502 0.00007 0.00000 0.00154 0.00154 2.12656 R13 2.11416 0.00015 0.00000 0.00416 0.00416 2.11831 R14 2.11531 -0.00007 0.00000 0.00397 0.00397 2.11929 R15 2.12380 -0.00007 0.00000 0.00123 0.00123 2.12503 R16 3.01603 0.00179 0.00000 -0.01909 -0.01924 2.99679 R17 2.11508 0.00002 0.00000 0.00376 0.00376 2.11884 R18 2.12408 0.00014 0.00000 0.00149 0.00149 2.12557 R19 2.05915 0.00032 0.00000 0.00028 0.00028 2.05943 R20 2.57733 -0.00818 0.00000 -0.02172 -0.02179 2.55554 R21 2.80517 0.00759 0.00000 -0.00032 -0.00035 2.80481 R22 2.05963 -0.00019 0.00000 -0.00262 -0.00262 2.05701 R23 2.80983 0.00555 0.00000 -0.00423 -0.00422 2.80561 R24 2.66781 -0.00069 0.00000 -0.00297 -0.00293 2.66488 R25 2.30167 0.00072 0.00000 0.00081 0.00081 2.30248 R26 2.66137 0.00110 0.00000 0.00572 0.00574 2.66712 R27 2.30192 0.00155 0.00000 0.00075 0.00075 2.30267 A1 1.95133 -0.00003 0.00000 0.01685 0.01682 1.96815 A2 1.93868 0.00007 0.00000 0.00203 0.00194 1.94061 A3 1.96152 -0.00007 0.00000 -0.01957 -0.01966 1.94186 A4 1.81744 0.00007 0.00000 0.00446 0.00441 1.82186 A5 1.90342 -0.00010 0.00000 0.00216 0.00223 1.90565 A6 1.88485 0.00007 0.00000 -0.00467 -0.00472 1.88013 A7 2.08119 0.00025 0.00000 0.01088 0.01012 2.09131 A8 2.10891 -0.00060 0.00000 -0.04610 -0.04722 2.06169 A9 1.75259 -0.00050 0.00000 -0.04346 -0.04314 1.70946 A10 2.08230 0.00041 0.00000 0.04186 0.04269 2.12499 A11 1.87343 0.00022 0.00000 -0.01121 -0.01147 1.86196 A12 0.94339 0.00054 0.00000 0.09225 0.09226 1.03565 A13 2.07770 0.00029 0.00000 0.00938 0.00790 2.08560 A14 2.10464 -0.00012 0.00000 0.01768 0.01753 2.12217 A15 1.74908 -0.00011 0.00000 -0.03150 -0.03152 1.71756 A16 2.09764 -0.00017 0.00000 -0.02028 -0.02224 2.07541 A17 1.89453 -0.00045 0.00000 -0.01811 -0.01768 1.87685 A18 0.98743 0.00043 0.00000 0.12926 0.12956 1.11699 A19 1.95915 -0.00049 0.00000 0.00711 0.00683 1.96598 A20 1.80983 0.00029 0.00000 0.01851 0.01860 1.82843 A21 1.90706 0.00005 0.00000 -0.00527 -0.00515 1.90191 A22 1.93816 0.00011 0.00000 -0.00671 -0.00687 1.93128 A23 1.95744 0.00008 0.00000 -0.00582 -0.00569 1.95175 A24 1.88526 0.00000 0.00000 -0.00661 -0.00668 1.87858 A25 1.95918 0.00005 0.00000 -0.00416 -0.00434 1.95485 A26 1.94365 0.00017 0.00000 0.00050 0.00070 1.94435 A27 1.95299 -0.00038 0.00000 -0.00316 -0.00339 1.94961 A28 1.88989 -0.00003 0.00000 -0.01104 -0.01107 1.87881 A29 1.90289 0.00000 0.00000 -0.00212 -0.00180 1.90109 A30 1.80826 0.00020 0.00000 0.02149 0.02128 1.82954 A31 1.95255 -0.00001 0.00000 0.02647 0.02606 1.97861 A32 1.96175 0.00017 0.00000 -0.02173 -0.02147 1.94028 A33 1.94237 -0.00011 0.00000 -0.00887 -0.00946 1.93291 A34 1.90459 -0.00040 0.00000 -0.00555 -0.00530 1.89928 A35 1.80540 0.00028 0.00000 0.01506 0.01525 1.82065 A36 1.88983 0.00007 0.00000 -0.00314 -0.00338 1.88645 A37 1.36355 -0.00017 0.00000 0.02521 0.02563 1.38918 A38 1.82834 0.00056 0.00000 0.00146 0.00141 1.82975 A39 1.58648 -0.00001 0.00000 -0.02744 -0.02789 1.55859 A40 2.26257 -0.00013 0.00000 -0.00248 -0.00278 2.25979 A41 2.13626 0.00001 0.00000 0.00164 0.00186 2.13812 A42 1.88351 0.00011 0.00000 0.00066 0.00073 1.88424 A43 1.78587 0.00081 0.00000 0.01987 0.01990 1.80577 A44 1.37374 0.00000 0.00000 -0.00139 -0.00190 1.37184 A45 1.59955 -0.00047 0.00000 -0.02238 -0.02195 1.57760 A46 2.26211 -0.00033 0.00000 0.00413 0.00425 2.26635 A47 1.87920 0.00104 0.00000 0.00647 0.00639 1.88559 A48 2.14169 -0.00072 0.00000 -0.01058 -0.01063 2.13106 A49 1.89359 0.00029 0.00000 -0.00108 -0.00114 1.89245 A50 2.35385 0.00003 0.00000 0.00083 0.00084 2.35468 A51 2.03572 -0.00032 0.00000 0.00033 0.00034 2.03605 A52 1.89480 -0.00054 0.00000 -0.00172 -0.00184 1.89297 A53 2.35017 0.00065 0.00000 0.00360 0.00364 2.35381 A54 2.03820 -0.00011 0.00000 -0.00184 -0.00179 2.03640 A55 1.87339 -0.00090 0.00000 -0.00392 -0.00397 1.86942 D1 -0.82376 -0.00053 0.00000 0.02797 0.02830 -0.79546 D2 2.15947 -0.00004 0.00000 0.08030 0.07930 2.23876 D3 1.21404 -0.00050 0.00000 -0.01196 -0.01175 1.20229 D4 1.19819 -0.00041 0.00000 0.04528 0.04576 1.24395 D5 -2.10177 0.00008 0.00000 0.09762 0.09676 -2.00501 D6 -3.04720 -0.00038 0.00000 0.00535 0.00571 -3.04149 D7 -2.97108 -0.00032 0.00000 0.02705 0.02759 -2.94349 D8 0.01215 0.00017 0.00000 0.07938 0.07858 0.09073 D9 -0.93328 -0.00029 0.00000 -0.01288 -0.01247 -0.94575 D10 0.01650 -0.00004 0.00000 -0.00596 -0.00580 0.01069 D11 2.10986 0.00001 0.00000 0.00102 0.00117 2.11103 D12 -2.16641 0.00017 0.00000 0.00042 0.00055 -2.16587 D13 -2.07807 -0.00015 0.00000 -0.01990 -0.01990 -2.09797 D14 0.01529 -0.00010 0.00000 -0.01292 -0.01293 0.00236 D15 2.02220 0.00006 0.00000 -0.01352 -0.01355 2.00865 D16 2.19645 -0.00022 0.00000 -0.01773 -0.01768 2.17877 D17 -1.99337 -0.00017 0.00000 -0.01075 -0.01071 -2.00408 D18 0.01354 -0.00001 0.00000 -0.01135 -0.01133 0.00221 D19 2.95247 0.00002 0.00000 -0.02324 -0.02304 2.92943 D20 -1.20838 0.00014 0.00000 -0.04011 -0.03985 -1.24823 D21 0.80632 0.00026 0.00000 -0.01499 -0.01498 0.79135 D22 -0.03320 -0.00038 0.00000 -0.06673 -0.06759 -0.10079 D23 2.08914 -0.00025 0.00000 -0.08360 -0.08440 2.00474 D24 -2.17935 -0.00013 0.00000 -0.05849 -0.05952 -2.23887 D25 0.97900 0.00035 0.00000 0.03457 0.03473 1.01373 D26 3.10134 0.00047 0.00000 0.01770 0.01792 3.11926 D27 -1.16715 0.00059 0.00000 0.04281 0.04280 -1.12435 D28 -1.11583 -0.00001 0.00000 0.03537 0.03498 -1.08084 D29 1.12607 -0.00042 0.00000 0.03782 0.03762 1.16369 D30 -3.00930 -0.00106 0.00000 0.03203 0.03192 -2.97737 D31 1.07094 0.00011 0.00000 0.02048 0.02070 1.09164 D32 -2.97035 -0.00030 0.00000 0.02293 0.02334 -2.94701 D33 -0.82253 -0.00093 0.00000 0.01714 0.01764 -0.80490 D34 3.06092 0.00048 0.00000 0.08126 0.08064 3.14156 D35 -0.98037 0.00007 0.00000 0.08372 0.08328 -0.89709 D36 1.16745 -0.00056 0.00000 0.07792 0.07758 1.24503 D37 0.80561 0.00008 0.00000 -0.05729 -0.05698 0.74863 D38 -1.21138 -0.00004 0.00000 -0.08051 -0.08009 -1.29147 D39 2.96057 -0.00016 0.00000 -0.06327 -0.06295 2.89762 D40 -2.25023 0.00012 0.00000 -0.14678 -0.14739 -2.39762 D41 2.01596 0.00000 0.00000 -0.17000 -0.17050 1.84546 D42 -0.09527 -0.00012 0.00000 -0.15276 -0.15335 -0.24863 D43 -1.25423 0.00059 0.00000 -0.01654 -0.01635 -1.27059 D44 3.01196 0.00047 0.00000 -0.03976 -0.03946 2.97249 D45 0.90072 0.00034 0.00000 -0.02252 -0.02232 0.87840 D46 -0.82099 -0.00041 0.00000 0.07051 0.07087 -0.75012 D47 -2.97095 0.00000 0.00000 0.07410 0.07462 -2.89633 D48 1.18907 -0.00014 0.00000 0.10006 0.10028 1.28935 D49 2.23521 -0.00045 0.00000 0.16154 0.16080 2.39601 D50 0.08525 -0.00004 0.00000 0.16513 0.16455 0.24980 D51 -2.03792 -0.00017 0.00000 0.19108 0.19021 -1.84771 D52 1.16163 -0.00072 0.00000 0.02178 0.02190 1.18353 D53 -0.98833 -0.00032 0.00000 0.02537 0.02564 -0.96268 D54 -3.11149 -0.00045 0.00000 0.05132 0.05130 -3.06019 D55 -1.11437 0.00051 0.00000 0.02830 0.02821 -1.08616 D56 1.12352 0.00031 0.00000 0.02993 0.02992 1.15344 D57 3.02248 0.00048 0.00000 0.02299 0.02302 3.04549 D58 2.97834 0.00045 0.00000 0.04289 0.04300 3.02134 D59 -1.06696 0.00025 0.00000 0.04451 0.04471 -1.02225 D60 0.83200 0.00042 0.00000 0.03757 0.03781 0.86980 D61 0.98069 0.00037 0.00000 0.04802 0.04739 1.02808 D62 -3.06460 0.00017 0.00000 0.04964 0.04910 -3.01551 D63 -1.16565 0.00034 0.00000 0.04270 0.04219 -1.12345 D64 0.01751 -0.00017 0.00000 -0.03679 -0.03703 -0.01951 D65 2.19949 -0.00025 0.00000 -0.05018 -0.05034 2.14915 D66 -2.07483 -0.00021 0.00000 -0.04867 -0.04895 -2.12378 D67 -2.16023 0.00002 0.00000 -0.02769 -0.02783 -2.18805 D68 0.02175 -0.00005 0.00000 -0.04108 -0.04114 -0.01940 D69 2.03062 -0.00001 0.00000 -0.03957 -0.03975 1.99087 D70 2.11332 -0.00004 0.00000 -0.02481 -0.02494 2.08838 D71 -1.98789 -0.00012 0.00000 -0.03820 -0.03826 -2.02614 D72 0.02098 -0.00007 0.00000 -0.03669 -0.03687 -0.01588 D73 -0.00346 0.00027 0.00000 -0.02199 -0.02291 -0.02637 D74 -1.49482 -0.00034 0.00000 -0.03697 -0.03740 -1.53222 D75 1.66798 0.00030 0.00000 -0.03771 -0.03814 1.62983 D76 1.50918 0.00047 0.00000 0.01185 0.01136 1.52054 D77 0.01782 -0.00013 0.00000 -0.00313 -0.00313 0.01469 D78 -3.10257 0.00051 0.00000 -0.00387 -0.00387 -3.10644 D79 -1.67665 0.00005 0.00000 0.00727 0.00682 -1.66982 D80 3.11518 -0.00055 0.00000 -0.00770 -0.00766 3.10751 D81 -0.00521 0.00009 0.00000 -0.00845 -0.00841 -0.01362 D82 -1.82935 -0.00069 0.00000 0.00350 0.00356 -1.82580 D83 1.31836 -0.00052 0.00000 -0.00436 -0.00430 1.31406 D84 3.11899 -0.00048 0.00000 -0.00852 -0.00857 3.11042 D85 -0.01648 -0.00031 0.00000 -0.01638 -0.01643 -0.03291 D86 0.01774 -0.00009 0.00000 -0.00422 -0.00428 0.01346 D87 -3.11773 0.00008 0.00000 -0.01209 -0.01214 -3.12986 D88 1.79727 0.00076 0.00000 0.03252 0.03261 1.82988 D89 -1.35351 0.00067 0.00000 0.04354 0.04361 -1.30990 D90 -0.00894 -0.00005 0.00000 0.01835 0.01837 0.00943 D91 3.12347 -0.00014 0.00000 0.02937 0.02937 -3.13035 D92 -3.13111 0.00053 0.00000 0.01747 0.01750 -3.11362 D93 0.00130 0.00044 0.00000 0.02849 0.02850 0.02979 D94 0.01986 -0.00001 0.00000 -0.02076 -0.02069 -0.00084 D95 -3.11445 0.00006 0.00000 -0.02951 -0.02942 3.13932 D96 -0.02300 0.00008 0.00000 0.01570 0.01570 -0.00730 D97 3.11371 -0.00005 0.00000 0.02198 0.02195 3.13567 Item Value Threshold Converged? Maximum Force 0.008181 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.208717 0.001800 NO RMS Displacement 0.053208 0.001200 NO Predicted change in Energy= 3.085924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962101 -2.290798 -2.874950 2 6 0 3.391618 -2.368485 -3.057727 3 6 0 2.471560 0.158391 -3.066862 4 6 0 1.426561 -0.806475 -2.872557 5 1 0 1.416096 -2.783468 -3.725912 6 1 0 1.645522 -2.797979 -1.927388 7 1 0 0.687277 -0.767027 -3.720064 8 1 0 0.862534 -0.624093 -1.921152 9 6 0 4.022717 -1.580727 -4.069781 10 1 0 5.138697 -1.570465 -3.959348 11 1 0 3.785481 -1.967802 -5.098584 12 6 0 3.491753 -0.086429 -4.066050 13 1 0 4.363040 0.606713 -3.933418 14 1 0 3.079670 0.064891 -5.101654 15 1 0 2.516207 1.081516 -2.479967 16 1 0 3.974316 -2.960884 -2.338779 17 6 0 3.638019 -0.034857 -0.655042 18 1 0 2.647841 0.317726 -0.367115 19 6 0 4.149784 -1.286045 -0.617141 20 1 0 3.686622 -2.219925 -0.303729 21 6 0 5.560981 -1.219503 -1.073560 22 6 0 4.707874 0.883326 -1.119078 23 8 0 5.870121 0.123615 -1.372069 24 8 0 6.452110 -2.034518 -1.235367 25 8 0 4.785028 2.083328 -1.316149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443248 0.000000 3 C 2.508965 2.689181 0.000000 4 C 1.577980 2.517065 1.435529 0.000000 5 H 1.124714 2.126351 3.194195 2.153329 0.000000 6 H 1.120415 2.123908 3.274273 2.215260 1.813156 7 H 2.158997 3.211980 2.113465 1.125329 2.144119 8 H 2.212845 3.275816 2.124593 1.120964 2.868186 9 C 2.485550 1.429371 2.537019 2.961898 2.891245 10 H 3.433011 2.121801 3.301378 3.942683 3.922196 11 H 2.893716 2.116783 3.221022 3.445052 2.857188 12 C 2.935609 2.496903 1.448830 2.491568 3.420244 13 H 3.909019 3.249969 2.128288 3.427162 4.496761 14 H 3.428767 3.193159 2.125775 2.908766 3.573974 15 H 3.440282 3.605920 1.094805 2.214941 4.207222 16 H 2.187580 1.098799 3.538115 3.378973 2.915493 17 C 3.581336 3.358486 2.686047 3.225418 4.682099 18 H 3.682916 3.874058 2.710183 3.005427 4.734566 19 C 3.300483 2.775419 3.302115 3.568310 4.402247 20 H 3.096801 2.773734 3.842872 3.701972 4.145383 21 C 4.164688 3.156456 3.926369 4.527739 5.163432 22 C 4.549442 4.008137 3.052949 4.086213 5.574654 23 O 4.833287 3.898074 3.797862 4.781398 5.816360 24 O 4.786867 3.577589 4.899796 5.426290 5.667907 25 O 5.434313 4.979290 3.481740 4.696027 6.390803 6 7 8 9 10 6 H 0.000000 7 H 2.873445 0.000000 8 H 2.310604 1.813072 0.000000 9 C 3.423829 3.451024 3.939354 0.000000 10 H 4.223497 4.529669 4.830676 1.121478 0.000000 11 H 3.914730 3.597366 4.521642 1.124519 1.812988 12 C 3.915987 2.906545 3.435471 1.585832 2.219498 13 H 4.795935 3.929875 4.221094 2.217952 2.311367 14 H 4.508744 2.885207 3.937763 2.159203 2.866852 15 H 4.014214 2.880961 2.440493 3.447408 4.012359 16 H 2.370457 4.186356 3.913846 2.214394 2.432137 17 C 3.636448 4.317096 3.107017 3.768043 3.940630 18 H 3.625839 4.032712 2.547425 4.382253 4.761698 19 C 3.205312 4.678298 3.597866 3.467522 3.497026 20 H 2.671424 4.772665 3.624667 3.834668 3.986712 21 C 4.307138 5.564325 4.811272 3.387342 2.937563 22 C 4.856271 5.064977 4.207407 3.904824 3.778073 23 O 5.166365 5.759184 5.092788 3.687186 3.177877 24 O 4.915796 6.404182 5.805425 3.760556 3.059490 25 O 5.835861 5.540298 4.804385 4.646387 4.523471 11 12 13 14 15 11 H 0.000000 12 C 2.166095 0.000000 13 H 2.884322 1.121239 0.000000 14 H 2.151748 1.124804 1.818072 0.000000 15 H 4.215039 2.198055 2.397656 2.867797 0.000000 16 H 2.939114 3.388041 3.927050 4.193946 4.299653 17 C 4.847998 3.414533 3.418335 4.482640 2.415596 18 H 5.376305 3.815449 3.967862 4.760909 2.250520 19 C 4.547619 3.710399 3.824356 4.804272 3.426958 20 H 4.802497 4.329531 4.649953 5.348725 4.123759 21 C 4.462418 3.810586 3.598460 4.902257 4.067348 22 C 4.981587 3.332270 2.848848 4.379703 2.587412 23 O 4.754647 3.599763 3.010845 4.658312 3.659748 24 O 4.694657 4.535585 4.315066 5.543379 5.172043 25 O 5.631835 3.733947 3.034561 4.616534 2.739644 16 17 18 19 20 16 H 0.000000 17 C 3.392595 0.000000 18 H 4.049232 1.089802 0.000000 19 C 2.408301 1.352335 2.211431 0.000000 20 H 2.184770 2.213663 2.742764 1.088521 0.000000 21 C 2.674079 2.297025 3.368757 1.484663 2.259802 22 C 4.099236 1.484243 2.264748 2.295555 3.367182 23 O 3.747365 2.349791 3.380931 2.348748 3.376566 24 O 2.866206 3.500647 4.556245 2.498623 2.924080 25 O 5.210288 2.497879 2.930116 3.499260 4.555159 21 22 23 24 25 21 C 0.000000 22 C 2.269748 0.000000 23 O 1.410191 1.411377 0.000000 24 O 1.218418 3.401426 2.239406 0.000000 25 O 3.401418 1.218522 2.240766 4.443236 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.448361 0.715393 -0.783446 2 6 0 -1.488009 1.341415 0.093358 3 6 0 -1.369023 -1.344340 0.158590 4 6 0 -2.370377 -0.860283 -0.749001 5 1 0 -3.501662 0.950016 -0.466443 6 1 0 -2.323735 1.067206 -1.839867 7 1 0 -3.395249 -1.191009 -0.422472 8 1 0 -2.206968 -1.239927 -1.790984 9 6 0 -1.317825 0.852914 1.425838 10 1 0 -0.403105 1.278359 1.915732 11 1 0 -2.201315 1.108894 2.072726 12 6 0 -1.232353 -0.730161 1.463663 13 1 0 -0.268645 -1.028796 1.952806 14 1 0 -2.077085 -1.038228 2.139465 15 1 0 -0.704910 -2.172637 -0.108760 16 1 0 -0.834795 2.119606 -0.325080 17 6 0 0.807587 -0.693100 -1.274275 18 1 0 0.330282 -1.400657 -1.951927 19 6 0 0.810155 0.658882 -1.305051 20 1 0 0.328558 1.341636 -2.002755 21 6 0 1.650251 1.142687 -0.180598 22 6 0 1.661453 -1.126675 -0.140297 23 8 0 2.156482 0.023147 0.511500 24 8 0 1.971968 2.238761 0.243268 25 8 0 2.001256 -2.203766 0.317091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1492755 0.7254429 0.5948846 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.8735438710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.016821 -0.005549 -0.010609 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.582903288426E-02 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9999 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 0.000171404 -0.003058914 -0.000795584 2 6 -0.007507090 -0.005009080 0.009772924 3 6 0.008438735 0.001330489 -0.008167085 4 6 -0.003141547 -0.000250947 0.001882854 5 1 0.000487373 -0.000044211 -0.000470963 6 1 -0.000614075 -0.000040966 -0.000204856 7 1 0.000149634 -0.001175979 -0.000595310 8 1 -0.000495416 0.000764773 -0.000393548 9 6 0.003730085 0.004987835 -0.003943251 10 1 0.000018918 -0.000215346 -0.000121873 11 1 -0.000963897 0.000631660 -0.000252853 12 6 -0.003393386 0.001725637 0.003065768 13 1 -0.000361480 0.000481422 -0.000406523 14 1 -0.000119860 -0.000934398 0.000341710 15 1 0.000664974 -0.001031567 0.002717636 16 1 0.002614017 0.001919501 -0.002628919 17 6 -0.008699770 0.002455210 0.001447161 18 1 -0.000182656 0.000415822 0.000761521 19 6 -0.003292603 -0.008248048 -0.000272300 20 1 -0.000569447 -0.000622062 0.001608022 21 6 0.006497292 -0.000731001 -0.000751959 22 6 0.005276283 0.005335488 -0.002077232 23 8 0.000048888 0.001144281 0.000235734 24 8 0.000911041 -0.000739753 -0.000367337 25 8 0.000332585 0.000910156 -0.000383739 ------------------------------------------------------------------- Cartesian Forces: Max 0.009772924 RMS 0.003111362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007897330 RMS 0.001422188 Search for a saddle point. Step number 21 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00886 0.00071 0.00252 0.00407 0.00722 Eigenvalues --- 0.01083 0.01252 0.01347 0.01590 0.01926 Eigenvalues --- 0.02010 0.02351 0.02629 0.02940 0.02976 Eigenvalues --- 0.03122 0.03481 0.03586 0.03649 0.03658 Eigenvalues --- 0.03860 0.03885 0.03920 0.04231 0.04282 Eigenvalues --- 0.04444 0.05108 0.05481 0.05569 0.06284 Eigenvalues --- 0.06771 0.06852 0.07239 0.08112 0.08374 Eigenvalues --- 0.08725 0.09286 0.10899 0.11510 0.14362 Eigenvalues --- 0.17495 0.18922 0.21378 0.25948 0.27573 Eigenvalues --- 0.30559 0.31895 0.32187 0.32298 0.32348 Eigenvalues --- 0.32598 0.32746 0.33538 0.33686 0.34251 Eigenvalues --- 0.34408 0.34837 0.36616 0.39525 0.41065 Eigenvalues --- 0.45467 0.45547 0.55247 0.56906 0.63080 Eigenvalues --- 1.07907 1.19506 1.43443 1.50265 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D50 D49 1 -0.55094 -0.48830 0.22034 0.20270 0.20134 D41 A18 D40 D42 D5 1 -0.17196 0.17004 -0.16354 -0.15945 0.11533 RFO step: Lambda0=4.452526316D-06 Lambda=-2.24201461D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04127799 RMS(Int)= 0.00089898 Iteration 2 RMS(Cart)= 0.00098151 RMS(Int)= 0.00020235 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00020235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72734 -0.00059 0.00000 -0.01059 -0.01060 2.71674 R2 2.98195 0.00196 0.00000 0.01493 0.01488 2.99683 R3 2.12540 0.00014 0.00000 0.00048 0.00048 2.12588 R4 2.11728 0.00002 0.00000 -0.00317 -0.00317 2.11410 R5 2.70112 0.00694 0.00000 0.03447 0.03440 2.73552 R6 2.07643 -0.00137 0.00000 -0.00804 -0.00804 2.06839 R7 5.24478 -0.00035 0.00000 -0.00462 -0.00475 5.24003 R8 2.71276 0.00482 0.00000 0.01395 0.01393 2.72668 R9 2.73789 -0.00555 0.00000 -0.03298 -0.03278 2.70511 R10 2.06888 0.00061 0.00000 0.00255 0.00255 2.07143 R11 5.07589 0.00031 0.00000 -0.00109 -0.00102 5.07487 R12 2.12656 0.00031 0.00000 -0.00025 -0.00025 2.12631 R13 2.11831 0.00004 0.00000 -0.00359 -0.00359 2.11472 R14 2.11929 0.00000 0.00000 -0.00510 -0.00510 2.11418 R15 2.12503 0.00022 0.00000 -0.00012 -0.00012 2.12492 R16 2.99679 -0.00111 0.00000 0.00907 0.00926 3.00605 R17 2.11884 -0.00003 0.00000 -0.00117 -0.00117 2.11767 R18 2.12557 -0.00040 0.00000 0.00010 0.00010 2.12567 R19 2.05943 0.00050 0.00000 -0.00010 -0.00010 2.05933 R20 2.55554 0.00745 0.00000 0.01563 0.01559 2.57113 R21 2.80481 0.00790 0.00000 0.00584 0.00588 2.81070 R22 2.05701 0.00124 0.00000 0.00392 0.00392 2.06092 R23 2.80561 0.00712 0.00000 0.00326 0.00325 2.80886 R24 2.66488 0.00254 0.00000 0.00248 0.00241 2.66729 R25 2.30248 0.00121 0.00000 0.00022 0.00022 2.30269 R26 2.66712 0.00114 0.00000 -0.00045 -0.00049 2.66663 R27 2.30267 0.00098 0.00000 0.00025 0.00025 2.30292 A1 1.96815 -0.00146 0.00000 -0.01876 -0.01892 1.94923 A2 1.94061 0.00032 0.00000 -0.00698 -0.00693 1.93368 A3 1.94186 0.00045 0.00000 0.02146 0.02131 1.96317 A4 1.82186 0.00014 0.00000 -0.00256 -0.00296 1.81890 A5 1.90565 0.00079 0.00000 0.00158 0.00196 1.90761 A6 1.88013 -0.00020 0.00000 0.00463 0.00462 1.88475 A7 2.09131 -0.00084 0.00000 -0.01713 -0.01753 2.07378 A8 2.06169 0.00236 0.00000 0.04648 0.04624 2.10794 A9 1.70946 0.00193 0.00000 0.02095 0.02126 1.73071 A10 2.12499 -0.00150 0.00000 -0.02931 -0.02869 2.09631 A11 1.86196 -0.00112 0.00000 0.02096 0.02085 1.88281 A12 1.03565 -0.00015 0.00000 -0.03368 -0.03316 1.00250 A13 2.08560 0.00038 0.00000 0.00503 0.00457 2.09017 A14 2.12217 -0.00073 0.00000 -0.03602 -0.03602 2.08616 A15 1.71756 -0.00044 0.00000 0.00165 0.00154 1.71910 A16 2.07541 0.00035 0.00000 0.03109 0.03125 2.10666 A17 1.87685 0.00116 0.00000 0.02635 0.02627 1.90312 A18 1.11699 -0.00090 0.00000 -0.05771 -0.05786 1.05913 A19 1.96598 0.00063 0.00000 -0.00039 -0.00049 1.96549 A20 1.82843 -0.00053 0.00000 -0.02005 -0.01994 1.80849 A21 1.90191 -0.00010 0.00000 0.00698 0.00694 1.90885 A22 1.93128 -0.00026 0.00000 0.00447 0.00420 1.93548 A23 1.95175 0.00011 0.00000 0.00051 0.00071 1.95246 A24 1.87858 0.00010 0.00000 0.00774 0.00775 1.88633 A25 1.95485 0.00003 0.00000 0.00486 0.00514 1.95999 A26 1.94435 -0.00015 0.00000 -0.00938 -0.00945 1.93490 A27 1.94961 0.00050 0.00000 0.00155 0.00086 1.95047 A28 1.87881 0.00028 0.00000 0.01251 0.01248 1.89130 A29 1.90109 -0.00025 0.00000 0.00719 0.00720 1.90829 A30 1.82954 -0.00045 0.00000 -0.01744 -0.01713 1.81240 A31 1.97861 0.00039 0.00000 -0.01826 -0.01856 1.96005 A32 1.94028 -0.00028 0.00000 0.01502 0.01498 1.95526 A33 1.93291 0.00005 0.00000 0.00558 0.00558 1.93849 A34 1.89928 0.00033 0.00000 0.00499 0.00526 1.90454 A35 1.82065 -0.00063 0.00000 -0.00805 -0.00805 1.81260 A36 1.88645 0.00012 0.00000 -0.00005 -0.00016 1.88629 A37 1.38918 0.00063 0.00000 -0.00014 -0.00006 1.38912 A38 1.82975 -0.00019 0.00000 0.00323 0.00293 1.83268 A39 1.55859 -0.00009 0.00000 0.01326 0.01339 1.57198 A40 2.25979 0.00018 0.00000 -0.00151 -0.00144 2.25835 A41 2.13812 0.00034 0.00000 0.00418 0.00410 2.14222 A42 1.88424 -0.00054 0.00000 -0.00339 -0.00349 1.88075 A43 1.80577 -0.00103 0.00000 -0.01340 -0.01399 1.79178 A44 1.37184 -0.00002 0.00000 -0.00472 -0.00461 1.36723 A45 1.57760 0.00182 0.00000 0.05603 0.05616 1.63376 A46 2.26635 0.00055 0.00000 -0.00901 -0.00919 2.25716 A47 1.88559 -0.00130 0.00000 0.00020 0.00026 1.88585 A48 2.13106 0.00073 0.00000 0.00814 0.00766 2.13872 A49 1.89245 -0.00021 0.00000 -0.00192 -0.00192 1.89053 A50 2.35468 0.00025 0.00000 0.00143 0.00142 2.35610 A51 2.03605 -0.00004 0.00000 0.00050 0.00049 2.03655 A52 1.89297 -0.00062 0.00000 -0.00011 -0.00003 1.89294 A53 2.35381 0.00068 0.00000 -0.00032 -0.00036 2.35346 A54 2.03640 -0.00007 0.00000 0.00042 0.00038 2.03679 A55 1.86942 0.00266 0.00000 0.00523 0.00519 1.87461 D1 -0.79546 0.00076 0.00000 -0.01732 -0.01690 -0.81236 D2 2.23876 0.00089 0.00000 -0.01864 -0.01848 2.22028 D3 1.20229 0.00038 0.00000 0.01578 0.01580 1.21809 D4 1.24395 0.00020 0.00000 -0.03735 -0.03698 1.20697 D5 -2.00501 0.00033 0.00000 -0.03867 -0.03856 -2.04357 D6 -3.04149 -0.00018 0.00000 -0.00425 -0.00428 -3.04577 D7 -2.94349 0.00046 0.00000 -0.02174 -0.02135 -2.96484 D8 0.09073 0.00059 0.00000 -0.02306 -0.02293 0.06780 D9 -0.94575 0.00008 0.00000 0.01136 0.01135 -0.93440 D10 0.01069 0.00060 0.00000 -0.01908 -0.01871 -0.00802 D11 2.11103 0.00028 0.00000 -0.02665 -0.02644 2.08459 D12 -2.16587 0.00008 0.00000 -0.02467 -0.02449 -2.19036 D13 -2.09797 0.00093 0.00000 0.00135 0.00156 -2.09641 D14 0.00236 0.00061 0.00000 -0.00622 -0.00616 -0.00380 D15 2.00865 0.00041 0.00000 -0.00423 -0.00422 2.00444 D16 2.17877 0.00074 0.00000 -0.00338 -0.00313 2.17565 D17 -2.00408 0.00042 0.00000 -0.01095 -0.01085 -2.01493 D18 0.00221 0.00022 0.00000 -0.00897 -0.00891 -0.00669 D19 2.92943 0.00084 0.00000 0.07643 0.07633 3.00577 D20 -1.24823 0.00112 0.00000 0.08927 0.08926 -1.15897 D21 0.79135 0.00078 0.00000 0.06238 0.06248 0.85383 D22 -0.10079 0.00046 0.00000 0.07299 0.07316 -0.02762 D23 2.00474 0.00074 0.00000 0.08584 0.08609 2.09083 D24 -2.23887 0.00040 0.00000 0.05894 0.05931 -2.17956 D25 1.01373 -0.00036 0.00000 0.04386 0.04392 1.05766 D26 3.11926 -0.00008 0.00000 0.05670 0.05685 -3.10708 D27 -1.12435 -0.00043 0.00000 0.02981 0.03007 -1.09428 D28 -1.08084 -0.00021 0.00000 0.02524 0.02503 -1.05581 D29 1.16369 0.00042 0.00000 0.01617 0.01602 1.17972 D30 -2.97737 0.00075 0.00000 0.01192 0.01194 -2.96544 D31 1.09164 -0.00067 0.00000 0.02372 0.02386 1.11550 D32 -2.94701 -0.00004 0.00000 0.01465 0.01485 -2.93216 D33 -0.80490 0.00029 0.00000 0.01041 0.01077 -0.79413 D34 3.14156 -0.00184 0.00000 -0.02210 -0.02244 3.11912 D35 -0.89709 -0.00121 0.00000 -0.03117 -0.03146 -0.92854 D36 1.24503 -0.00088 0.00000 -0.03542 -0.03554 1.20949 D37 0.74863 0.00083 0.00000 0.04719 0.04737 0.79600 D38 -1.29147 0.00128 0.00000 0.06967 0.06991 -1.22156 D39 2.89762 0.00126 0.00000 0.05648 0.05670 2.95433 D40 -2.39762 0.00080 0.00000 0.07397 0.07358 -2.32404 D41 1.84546 0.00124 0.00000 0.09644 0.09613 1.94159 D42 -0.24863 0.00122 0.00000 0.08326 0.08291 -0.16571 D43 -1.27059 -0.00045 0.00000 0.01146 0.01173 -1.25886 D44 2.97249 0.00000 0.00000 0.03393 0.03427 3.00677 D45 0.87840 -0.00002 0.00000 0.02075 0.02106 0.89947 D46 -0.75012 0.00001 0.00000 -0.00317 -0.00301 -0.75313 D47 -2.89633 -0.00051 0.00000 -0.00770 -0.00746 -2.90379 D48 1.28935 -0.00051 0.00000 -0.02133 -0.02123 1.26811 D49 2.39601 0.00005 0.00000 -0.02905 -0.02935 2.36665 D50 0.24980 -0.00047 0.00000 -0.03358 -0.03380 0.21599 D51 -1.84771 -0.00047 0.00000 -0.04721 -0.04758 -1.89529 D52 1.18353 0.00049 0.00000 0.02082 0.02109 1.20462 D53 -0.96268 -0.00002 0.00000 0.01629 0.01664 -0.94604 D54 -3.06019 -0.00003 0.00000 0.00266 0.00287 -3.05732 D55 -1.08616 0.00017 0.00000 0.04299 0.04300 -1.04315 D56 1.15344 0.00049 0.00000 0.04132 0.04143 1.19487 D57 3.04549 -0.00011 0.00000 0.04170 0.04179 3.08728 D58 3.02134 -0.00050 0.00000 0.02605 0.02616 3.04750 D59 -1.02225 -0.00018 0.00000 0.02438 0.02459 -0.99767 D60 0.86980 -0.00078 0.00000 0.02476 0.02494 0.89474 D61 1.02808 -0.00032 0.00000 0.00892 0.00892 1.03700 D62 -3.01551 0.00000 0.00000 0.00725 0.00735 -3.00816 D63 -1.12345 -0.00060 0.00000 0.00763 0.00770 -1.11575 D64 -0.01951 0.00013 0.00000 -0.04364 -0.04343 -0.06294 D65 2.14915 0.00030 0.00000 -0.03329 -0.03323 2.11592 D66 -2.12378 0.00027 0.00000 -0.03513 -0.03511 -2.15888 D67 -2.18805 -0.00007 0.00000 -0.05606 -0.05583 -2.24389 D68 -0.01940 0.00009 0.00000 -0.04570 -0.04563 -0.06503 D69 1.99087 0.00007 0.00000 -0.04755 -0.04751 1.94336 D70 2.08838 -0.00006 0.00000 -0.06494 -0.06475 2.02363 D71 -2.02614 0.00011 0.00000 -0.05458 -0.05455 -2.08069 D72 -0.01588 0.00008 0.00000 -0.05643 -0.05643 -0.07231 D73 -0.02637 -0.00150 0.00000 -0.04071 -0.04057 -0.06695 D74 -1.53222 -0.00073 0.00000 -0.02182 -0.02160 -1.55383 D75 1.62983 -0.00022 0.00000 0.01551 0.01553 1.64536 D76 1.52054 -0.00077 0.00000 -0.03862 -0.03862 1.48192 D77 0.01469 0.00000 0.00000 -0.01973 -0.01965 -0.00496 D78 -3.10644 0.00050 0.00000 0.01760 0.01748 -3.08896 D79 -1.66982 -0.00118 0.00000 -0.05529 -0.05516 -1.72498 D80 3.10751 -0.00041 0.00000 -0.03641 -0.03619 3.07132 D81 -0.01362 0.00010 0.00000 0.00092 0.00094 -0.01268 D82 -1.82580 0.00012 0.00000 -0.00882 -0.00855 -1.83435 D83 1.31406 0.00024 0.00000 -0.00757 -0.00736 1.30671 D84 3.11042 -0.00053 0.00000 -0.01669 -0.01666 3.09376 D85 -0.03291 -0.00040 0.00000 -0.01544 -0.01547 -0.04838 D86 0.01346 -0.00015 0.00000 -0.00126 -0.00130 0.01216 D87 -3.12986 -0.00003 0.00000 -0.00001 -0.00011 -3.12997 D88 1.82988 -0.00058 0.00000 0.00450 0.00432 1.83420 D89 -1.30990 -0.00049 0.00000 -0.00003 -0.00024 -1.31014 D90 0.00943 0.00000 0.00000 -0.00030 -0.00029 0.00914 D91 -3.13035 0.00009 0.00000 -0.00483 -0.00485 -3.13520 D92 -3.11362 0.00046 0.00000 0.03376 0.03401 -3.07961 D93 0.02979 0.00055 0.00000 0.02923 0.02945 0.05924 D94 -0.00084 -0.00010 0.00000 -0.00048 -0.00051 -0.00135 D95 3.13932 -0.00017 0.00000 0.00311 0.00310 -3.14077 D96 -0.00730 0.00015 0.00000 0.00100 0.00104 -0.00625 D97 3.13567 0.00005 0.00000 0.00001 0.00010 3.13577 Item Value Threshold Converged? Maximum Force 0.007897 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.237033 0.001800 NO RMS Displacement 0.041297 0.001200 NO Predicted change in Energy=-1.289298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.945589 -2.297582 -2.866102 2 6 0 3.370061 -2.374443 -3.044343 3 6 0 2.501647 0.152086 -3.081918 4 6 0 1.431565 -0.797622 -2.895012 5 1 0 1.408733 -2.790152 -3.723253 6 1 0 1.605985 -2.786598 -1.918948 7 1 0 0.720673 -0.777936 -3.766969 8 1 0 0.845967 -0.587981 -1.964729 9 6 0 3.983694 -1.600112 -4.102329 10 1 0 5.101150 -1.630000 -4.056908 11 1 0 3.660049 -1.974583 -5.111997 12 6 0 3.496075 -0.086076 -4.083684 13 1 0 4.385447 0.584537 -3.960854 14 1 0 3.077459 0.074805 -5.115275 15 1 0 2.554984 1.039089 -2.440095 16 1 0 3.994608 -2.924241 -2.333225 17 6 0 3.636603 -0.046458 -0.656140 18 1 0 2.635090 0.281491 -0.378694 19 6 0 4.177150 -1.294570 -0.621228 20 1 0 3.725032 -2.234925 -0.303870 21 6 0 5.601206 -1.191474 -1.034476 22 6 0 4.704978 0.899032 -1.076676 23 8 0 5.888002 0.164070 -1.303714 24 8 0 6.516171 -1.983361 -1.177926 25 8 0 4.765610 2.103030 -1.255078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437636 0.000000 3 C 2.521240 2.671873 0.000000 4 C 1.585855 2.503284 1.442898 0.000000 5 H 1.124966 2.116729 3.203520 2.157935 0.000000 6 H 1.118735 2.132686 3.284901 2.222420 1.815059 7 H 2.149722 3.176520 2.122759 1.125195 2.127052 8 H 2.223595 3.275372 2.130044 1.119062 2.873790 9 C 2.483665 1.447573 2.511554 2.935127 2.861873 10 H 3.438204 2.139194 3.299068 3.938110 3.884742 11 H 2.843896 2.125834 3.160037 3.356546 2.768065 12 C 2.962647 2.516492 1.431483 2.486251 3.434958 13 H 3.931666 3.259841 2.123262 3.431006 4.506196 14 H 3.459498 3.220743 2.114727 2.898217 3.595879 15 H 3.418511 3.561132 1.096155 2.200574 4.198032 16 H 2.207972 1.094544 3.500466 3.377470 2.938862 17 C 3.579249 3.345755 2.685506 3.230942 4.679578 18 H 3.648866 3.834038 2.709607 2.990788 4.703724 19 C 3.320445 2.772906 3.309852 3.599345 4.418536 20 H 3.120156 2.766887 3.861612 3.746978 4.167217 21 C 4.235784 3.227536 3.950245 4.582861 5.230882 22 C 4.586351 4.045906 3.071415 4.110987 5.610676 23 O 4.903408 3.976665 3.824860 4.828759 5.886038 24 O 4.882509 3.678922 4.929678 5.496142 5.763291 25 O 5.469305 5.019640 3.502721 4.713706 6.426799 6 7 8 9 10 6 H 0.000000 7 H 2.869440 0.000000 8 H 2.326723 1.816549 0.000000 9 C 3.439244 3.381678 3.929258 0.000000 10 H 4.257319 4.471986 4.854853 1.118778 0.000000 11 H 3.882539 3.446882 4.443761 1.124457 1.818990 12 C 3.943520 2.877818 3.430008 1.590731 2.227259 13 H 4.822794 3.914651 4.229329 2.225784 2.329299 14 H 4.535347 2.845968 3.917241 2.157005 2.849882 15 H 3.975937 2.902907 2.407087 3.430688 4.027540 16 H 2.428187 4.169041 3.937999 2.209789 2.422928 17 C 3.636820 4.326080 3.129425 3.796121 4.027124 18 H 3.583937 4.033334 2.544101 4.384589 4.823329 19 C 3.243627 4.702109 3.660743 3.499835 3.573539 20 H 2.720878 4.810618 3.709433 3.859817 4.042886 21 C 4.391867 5.608666 4.882814 3.492142 3.094746 22 C 4.888461 5.091620 4.229872 3.990057 3.928707 23 O 5.236470 5.801404 5.140490 3.817195 3.379038 24 O 5.030331 6.460959 5.892143 3.887474 3.227334 25 O 5.859387 5.565167 4.807156 4.736190 4.679567 11 12 13 14 15 11 H 0.000000 12 C 2.156565 0.000000 13 H 2.898349 1.120620 0.000000 14 H 2.130590 1.124856 1.817511 0.000000 15 H 4.176415 2.202961 2.422792 2.891265 0.000000 16 H 2.955563 3.371621 3.887603 4.192284 4.218047 17 C 4.855191 3.430653 3.446746 4.495691 2.351766 18 H 5.342711 3.821434 3.998432 4.761681 2.197668 19 C 4.571303 3.730003 3.837646 4.825035 3.374264 20 H 4.815608 4.353960 4.664659 5.376227 4.080641 21 C 4.583397 3.866672 3.632627 4.962427 4.028727 22 C 5.062939 3.387327 2.918817 4.431530 2.549707 23 O 4.903125 3.675884 3.081373 4.736573 3.628502 24 O 4.861525 4.600446 4.344971 5.618141 5.139968 25 O 5.720578 3.795381 3.125951 4.675968 2.724537 16 17 18 19 20 16 H 0.000000 17 C 3.349988 0.000000 18 H 3.993143 1.089749 0.000000 19 C 2.370671 1.360586 2.218274 0.000000 20 H 2.160117 2.218401 2.743341 1.090594 0.000000 21 C 2.696365 2.305183 3.376021 1.486384 2.267730 22 C 4.086680 1.487356 2.270016 2.301722 3.373308 23 O 3.765965 2.352121 3.383915 2.349559 3.381316 24 O 2.928865 3.509383 4.564111 2.501073 2.935594 25 O 5.199066 2.500736 2.936864 3.505956 4.561299 21 22 23 24 25 21 C 0.000000 22 C 2.274911 0.000000 23 O 1.411468 1.411120 0.000000 24 O 1.218533 3.405710 2.240955 0.000000 25 O 3.405971 1.218652 2.240913 4.446234 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.464605 0.713644 -0.825588 2 6 0 -1.517316 1.340568 0.055553 3 6 0 -1.371281 -1.324497 0.178043 4 6 0 -2.380512 -0.868011 -0.746634 5 1 0 -3.518795 0.950231 -0.512127 6 1 0 -2.339331 1.037925 -1.888940 7 1 0 -3.407661 -1.171026 -0.401361 8 1 0 -2.222967 -1.283036 -1.773879 9 6 0 -1.406371 0.860159 1.416569 10 1 0 -0.547649 1.325395 1.962295 11 1 0 -2.348402 1.070364 1.993453 12 6 0 -1.270653 -0.723750 1.473467 13 1 0 -0.311757 -0.991789 1.987727 14 1 0 -2.122574 -1.043508 2.134743 15 1 0 -0.676158 -2.114931 -0.127854 16 1 0 -0.819569 2.096362 -0.318549 17 6 0 0.804044 -0.679068 -1.258386 18 1 0 0.313977 -1.370730 -1.943216 19 6 0 0.825336 0.681268 -1.273474 20 1 0 0.359514 1.372022 -1.977224 21 6 0 1.696774 1.140645 -0.160413 22 6 0 1.677300 -1.134121 -0.143677 23 8 0 2.200526 0.003498 0.506950 24 8 0 2.047063 2.226361 0.267770 25 8 0 2.013044 -2.219648 0.296801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1523347 0.7066275 0.5818788 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.1605277725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000630 0.003834 0.001467 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.663069951196E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9999 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 0.000313130 -0.000945921 -0.000130110 2 6 0.004682961 0.003904332 -0.006561791 3 6 -0.010097932 0.000935453 0.003909477 4 6 0.000405438 0.002786947 -0.001434087 5 1 -0.000254445 0.000116574 0.000069598 6 1 0.000207044 -0.000105160 0.000153794 7 1 0.000109820 0.000267572 0.000067947 8 1 -0.000199434 -0.000030609 -0.000054883 9 6 -0.003943777 -0.004818741 0.004978149 10 1 -0.000322805 0.000308231 0.000210430 11 1 0.000215835 -0.000408176 0.000454580 12 6 0.004892997 -0.001691836 -0.003228065 13 1 -0.000182559 0.000466854 -0.000196082 14 1 0.000209247 -0.000640739 -0.000313150 15 1 0.002029865 0.000017694 -0.000094246 16 1 0.000898689 0.000004782 -0.000378350 17 6 -0.000502076 -0.006765677 0.002364322 18 1 0.000044616 0.000139781 0.000472107 19 6 -0.006468269 0.001881244 0.001727457 20 1 0.000272332 0.000475352 0.000035437 21 6 0.003861417 0.000856401 -0.000502341 22 6 0.003622895 0.002679834 -0.001501501 23 8 0.000003966 0.000293116 0.000322459 24 8 -0.000055117 0.000120802 -0.000250234 25 8 0.000256164 0.000151890 -0.000120919 ------------------------------------------------------------------- Cartesian Forces: Max 0.010097932 RMS 0.002466765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007663549 RMS 0.001032121 Search for a saddle point. Step number 22 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00801 -0.00331 0.00267 0.00408 0.00652 Eigenvalues --- 0.01098 0.01254 0.01340 0.01593 0.01920 Eigenvalues --- 0.02003 0.02356 0.02680 0.02979 0.03150 Eigenvalues --- 0.03285 0.03491 0.03595 0.03650 0.03662 Eigenvalues --- 0.03860 0.03886 0.03955 0.04232 0.04272 Eigenvalues --- 0.04409 0.05109 0.05481 0.05587 0.06298 Eigenvalues --- 0.06791 0.06874 0.07236 0.08106 0.08365 Eigenvalues --- 0.08738 0.09291 0.10908 0.11554 0.14455 Eigenvalues --- 0.17483 0.18936 0.21385 0.25952 0.28321 Eigenvalues --- 0.30568 0.31895 0.32192 0.32298 0.32400 Eigenvalues --- 0.32599 0.32747 0.33543 0.33694 0.34252 Eigenvalues --- 0.34410 0.34836 0.36791 0.39516 0.41081 Eigenvalues --- 0.45466 0.45588 0.55272 0.56979 0.63083 Eigenvalues --- 1.07917 1.19566 1.43447 1.50306 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D23 D42 1 -0.45099 -0.39838 -0.21761 -0.20313 -0.19607 D40 D22 A18 D24 D51 1 -0.19341 -0.17935 0.16297 -0.16228 0.14228 RFO step: Lambda0=6.592271195D-04 Lambda=-3.32261652D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07817362 RMS(Int)= 0.00306579 Iteration 2 RMS(Cart)= 0.00378189 RMS(Int)= 0.00065656 Iteration 3 RMS(Cart)= 0.00000733 RMS(Int)= 0.00065653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71674 0.00122 0.00000 -0.00279 -0.00266 2.71408 R2 2.99683 0.00182 0.00000 -0.00729 -0.00739 2.98944 R3 2.12588 0.00002 0.00000 0.00028 0.00028 2.12615 R4 2.11410 0.00011 0.00000 0.00086 0.00086 2.11497 R5 2.73552 -0.00766 0.00000 0.00703 0.00679 2.74231 R6 2.06839 0.00026 0.00000 0.00289 0.00289 2.07128 R7 5.24003 0.00124 0.00000 0.10251 0.10249 5.34252 R8 2.72668 -0.00255 0.00000 0.00088 0.00067 2.72735 R9 2.70511 0.00559 0.00000 -0.01450 -0.01412 2.69100 R10 2.07143 0.00006 0.00000 -0.00054 -0.00054 2.07089 R11 5.07487 0.00172 0.00000 0.10446 0.10442 5.17929 R12 2.12631 -0.00012 0.00000 -0.00062 -0.00062 2.12569 R13 2.11472 0.00005 0.00000 0.00109 0.00109 2.11581 R14 2.11418 -0.00032 0.00000 0.00257 0.00257 2.11675 R15 2.12492 -0.00033 0.00000 -0.00186 -0.00186 2.12306 R16 3.00605 0.00003 0.00000 0.00623 0.00644 3.01249 R17 2.11767 0.00011 0.00000 -0.00112 -0.00112 2.11655 R18 2.12567 0.00012 0.00000 0.00075 0.00075 2.12642 R19 2.05933 0.00012 0.00000 0.00061 0.00061 2.05994 R20 2.57113 -0.00297 0.00000 -0.00941 -0.00912 2.56201 R21 2.81070 0.00513 0.00000 -0.00571 -0.00571 2.80498 R22 2.06092 -0.00051 0.00000 -0.00002 -0.00002 2.06090 R23 2.80886 0.00423 0.00000 -0.00052 -0.00028 2.80858 R24 2.66729 -0.00028 0.00000 0.00036 0.00013 2.66741 R25 2.30269 -0.00009 0.00000 -0.00039 -0.00039 2.30231 R26 2.66663 -0.00068 0.00000 0.00124 0.00086 2.66749 R27 2.30292 0.00018 0.00000 -0.00051 -0.00051 2.30241 A1 1.94923 0.00078 0.00000 0.00437 0.00295 1.95219 A2 1.93368 -0.00032 0.00000 0.00098 0.00130 1.93498 A3 1.96317 -0.00007 0.00000 -0.00330 -0.00287 1.96029 A4 1.81890 -0.00001 0.00000 -0.00022 0.00022 1.81912 A5 1.90761 -0.00052 0.00000 -0.00019 0.00027 1.90788 A6 1.88475 0.00012 0.00000 -0.00156 -0.00178 1.88297 A7 2.07378 0.00025 0.00000 0.01530 0.01459 2.08837 A8 2.10794 0.00000 0.00000 -0.01528 -0.01500 2.09293 A9 1.73071 -0.00067 0.00000 0.00982 0.01036 1.74107 A10 2.09631 -0.00022 0.00000 -0.00254 -0.00247 2.09384 A11 1.88281 0.00077 0.00000 -0.03237 -0.03319 1.84961 A12 1.00250 0.00009 0.00000 -0.00803 -0.00747 0.99503 A13 2.09017 -0.00067 0.00000 0.00083 0.00017 2.09034 A14 2.08616 0.00121 0.00000 -0.02130 -0.02101 2.06514 A15 1.71910 0.00108 0.00000 -0.00024 -0.00023 1.71887 A16 2.10666 -0.00054 0.00000 0.02008 0.02026 2.12692 A17 1.90312 -0.00133 0.00000 0.01042 0.00995 1.91306 A18 1.05913 0.00023 0.00000 -0.03143 -0.03097 1.02816 A19 1.96549 -0.00112 0.00000 0.00064 -0.00115 1.96434 A20 1.80849 0.00034 0.00000 0.00438 0.00494 1.81343 A21 1.90885 0.00053 0.00000 -0.00163 -0.00105 1.90780 A22 1.93548 0.00044 0.00000 0.00241 0.00284 1.93832 A23 1.95246 0.00007 0.00000 -0.00421 -0.00369 1.94877 A24 1.88633 -0.00022 0.00000 -0.00104 -0.00130 1.88502 A25 1.95999 -0.00054 0.00000 -0.01435 -0.01332 1.94667 A26 1.93490 -0.00029 0.00000 0.01155 0.01251 1.94740 A27 1.95047 0.00120 0.00000 0.00852 0.00465 1.95512 A28 1.89130 0.00023 0.00000 -0.00234 -0.00286 1.88843 A29 1.90829 -0.00050 0.00000 -0.00490 -0.00369 1.90460 A30 1.81240 -0.00008 0.00000 0.00253 0.00365 1.81606 A31 1.96005 -0.00072 0.00000 -0.00387 -0.00701 1.95304 A32 1.95526 0.00030 0.00000 0.01180 0.01282 1.96807 A33 1.93849 0.00029 0.00000 -0.00462 -0.00400 1.93449 A34 1.90454 0.00009 0.00000 -0.00779 -0.00686 1.89768 A35 1.81260 0.00021 0.00000 0.00154 0.00266 1.81526 A36 1.88629 -0.00016 0.00000 0.00219 0.00171 1.88800 A37 1.38912 -0.00040 0.00000 -0.01973 -0.01867 1.37045 A38 1.83268 -0.00008 0.00000 0.00427 0.00274 1.83542 A39 1.57198 0.00062 0.00000 0.00448 0.00444 1.57642 A40 2.25835 0.00031 0.00000 -0.00216 -0.00228 2.25607 A41 2.14222 -0.00012 0.00000 -0.00137 -0.00158 2.14063 A42 1.88075 -0.00020 0.00000 0.00441 0.00466 1.88541 A43 1.79178 0.00070 0.00000 -0.00636 -0.00841 1.78337 A44 1.36723 0.00015 0.00000 0.01999 0.02045 1.38768 A45 1.63376 -0.00055 0.00000 -0.05579 -0.05475 1.57901 A46 2.25716 0.00018 0.00000 0.00656 0.00671 2.26387 A47 1.88585 -0.00020 0.00000 -0.00118 -0.00188 1.88398 A48 2.13872 -0.00001 0.00000 -0.00329 -0.00349 2.13523 A49 1.89053 0.00047 0.00000 0.00038 0.00083 1.89136 A50 2.35610 -0.00009 0.00000 -0.00083 -0.00106 2.35504 A51 2.03655 -0.00038 0.00000 0.00044 0.00022 2.03676 A52 1.89294 0.00018 0.00000 -0.00097 -0.00089 1.89205 A53 2.35346 0.00021 0.00000 -0.00030 -0.00034 2.35311 A54 2.03679 -0.00040 0.00000 0.00128 0.00124 2.03802 A55 1.87461 -0.00025 0.00000 -0.00260 -0.00280 1.87181 D1 -0.81236 -0.00076 0.00000 -0.01461 -0.01417 -0.82653 D2 2.22028 -0.00046 0.00000 -0.04126 -0.04122 2.17906 D3 1.21809 -0.00016 0.00000 -0.04062 -0.04121 1.17688 D4 1.20697 -0.00049 0.00000 -0.01160 -0.01126 1.19571 D5 -2.04357 -0.00019 0.00000 -0.03825 -0.03831 -2.08189 D6 -3.04577 0.00011 0.00000 -0.03761 -0.03830 -3.08407 D7 -2.96484 -0.00061 0.00000 -0.01520 -0.01460 -2.97944 D8 0.06780 -0.00031 0.00000 -0.04184 -0.04166 0.02614 D9 -0.93440 -0.00001 0.00000 -0.04120 -0.04164 -0.97604 D10 -0.00802 -0.00050 0.00000 0.08163 0.08160 0.07358 D11 2.08459 -0.00034 0.00000 0.08758 0.08748 2.17208 D12 -2.19036 -0.00019 0.00000 0.08788 0.08801 -2.10234 D13 -2.09641 -0.00052 0.00000 0.07834 0.07838 -2.01803 D14 -0.00380 -0.00036 0.00000 0.08428 0.08426 0.08046 D15 2.00444 -0.00021 0.00000 0.08458 0.08479 2.08923 D16 2.17565 -0.00043 0.00000 0.08033 0.08019 2.25583 D17 -2.01493 -0.00026 0.00000 0.08627 0.08607 -1.92886 D18 -0.00669 -0.00011 0.00000 0.08657 0.08660 0.07990 D19 3.00577 -0.00009 0.00000 -0.11640 -0.11713 2.88864 D20 -1.15897 -0.00038 0.00000 -0.12117 -0.12127 -1.28024 D21 0.85383 0.00008 0.00000 -0.10566 -0.10588 0.74794 D22 -0.02762 -0.00039 0.00000 -0.08911 -0.08925 -0.11688 D23 2.09083 -0.00069 0.00000 -0.09388 -0.09340 1.99743 D24 -2.17956 -0.00023 0.00000 -0.07837 -0.07801 -2.25757 D25 1.05766 0.00007 0.00000 -0.11426 -0.11432 0.94334 D26 -3.10708 -0.00022 0.00000 -0.11903 -0.11847 3.05764 D27 -1.09428 0.00023 0.00000 -0.10352 -0.10308 -1.19736 D28 -1.05581 -0.00014 0.00000 -0.07219 -0.07236 -1.12817 D29 1.17972 0.00000 0.00000 -0.06243 -0.06227 1.11745 D30 -2.96544 0.00010 0.00000 -0.05552 -0.05605 -3.02149 D31 1.11550 0.00013 0.00000 -0.06345 -0.06464 1.05086 D32 -2.93216 0.00027 0.00000 -0.05369 -0.05454 -2.98670 D33 -0.79413 0.00037 0.00000 -0.04677 -0.04833 -0.84246 D34 3.11912 -0.00056 0.00000 -0.04902 -0.04895 3.07017 D35 -0.92854 -0.00042 0.00000 -0.03925 -0.03886 -0.96740 D36 1.20949 -0.00032 0.00000 -0.03234 -0.03265 1.17685 D37 0.79600 -0.00066 0.00000 -0.03274 -0.03304 0.76296 D38 -1.22156 -0.00068 0.00000 -0.04016 -0.04034 -1.26190 D39 2.95433 -0.00076 0.00000 -0.03763 -0.03811 2.91621 D40 -2.32404 -0.00017 0.00000 -0.01243 -0.01261 -2.33665 D41 1.94159 -0.00019 0.00000 -0.01986 -0.01990 1.92168 D42 -0.16571 -0.00027 0.00000 -0.01732 -0.01768 -0.18339 D43 -1.25886 0.00053 0.00000 -0.04592 -0.04534 -1.30421 D44 3.00677 0.00052 0.00000 -0.05334 -0.05264 2.95413 D45 0.89947 0.00044 0.00000 -0.05081 -0.05041 0.84905 D46 -0.75313 -0.00044 0.00000 -0.08598 -0.08577 -0.83890 D47 -2.90379 -0.00024 0.00000 -0.08172 -0.08108 -2.98487 D48 1.26811 -0.00044 0.00000 -0.08944 -0.08936 1.17876 D49 2.36665 -0.00091 0.00000 -0.10705 -0.10748 2.25917 D50 0.21599 -0.00071 0.00000 -0.10280 -0.10279 0.11321 D51 -1.89529 -0.00091 0.00000 -0.11052 -0.11107 -2.00636 D52 1.20462 -0.00046 0.00000 -0.07788 -0.07838 1.12624 D53 -0.94604 -0.00025 0.00000 -0.07363 -0.07369 -1.01973 D54 -3.05732 -0.00046 0.00000 -0.08135 -0.08197 -3.13929 D55 -1.04315 -0.00037 0.00000 -0.07371 -0.07411 -1.11727 D56 1.19487 -0.00012 0.00000 -0.07992 -0.08014 1.11473 D57 3.08728 -0.00016 0.00000 -0.07368 -0.07377 3.01351 D58 3.04750 0.00040 0.00000 -0.07903 -0.07852 2.96898 D59 -0.99767 0.00065 0.00000 -0.08524 -0.08455 -1.08221 D60 0.89474 0.00061 0.00000 -0.07900 -0.07818 0.81657 D61 1.03700 0.00039 0.00000 -0.09372 -0.09393 0.94308 D62 -3.00816 0.00064 0.00000 -0.09993 -0.09995 -3.10811 D63 -1.11575 0.00060 0.00000 -0.09369 -0.09358 -1.20933 D64 -0.06294 -0.00030 0.00000 0.14550 0.14526 0.08231 D65 2.11592 -0.00037 0.00000 0.15223 0.15178 2.26770 D66 -2.15888 -0.00041 0.00000 0.15211 0.15207 -2.00681 D67 -2.24389 -0.00009 0.00000 0.16155 0.16180 -2.08209 D68 -0.06503 -0.00015 0.00000 0.16828 0.16832 0.10329 D69 1.94336 -0.00019 0.00000 0.16817 0.16861 2.11197 D70 2.02363 -0.00009 0.00000 0.16511 0.16487 2.18850 D71 -2.08069 -0.00015 0.00000 0.17184 0.17139 -1.90930 D72 -0.07231 -0.00019 0.00000 0.17173 0.17168 0.09938 D73 -0.06695 0.00120 0.00000 0.07705 0.07606 0.00912 D74 -1.55383 0.00041 0.00000 0.05511 0.05509 -1.49873 D75 1.64536 0.00080 0.00000 0.01381 0.01335 1.65872 D76 1.48192 0.00069 0.00000 0.05399 0.05317 1.53509 D77 -0.00496 -0.00009 0.00000 0.03204 0.03220 0.02724 D78 -3.08896 0.00029 0.00000 -0.00925 -0.00954 -3.09849 D79 -1.72498 0.00061 0.00000 0.06938 0.06886 -1.65613 D80 3.07132 -0.00018 0.00000 0.04744 0.04789 3.11921 D81 -0.01268 0.00021 0.00000 0.00614 0.00615 -0.00653 D82 -1.83435 -0.00027 0.00000 -0.00291 -0.00155 -1.83590 D83 1.30671 -0.00009 0.00000 -0.00179 -0.00069 1.30602 D84 3.09376 -0.00022 0.00000 0.01757 0.01764 3.11140 D85 -0.04838 -0.00004 0.00000 0.01869 0.01851 -0.02987 D86 0.01216 -0.00016 0.00000 0.00349 0.00328 0.01544 D87 -3.12997 0.00002 0.00000 0.00461 0.00414 -3.12583 D88 1.83420 0.00035 0.00000 -0.04045 -0.04152 1.79268 D89 -1.31014 0.00037 0.00000 -0.04485 -0.04579 -1.35592 D90 0.00914 -0.00017 0.00000 -0.01382 -0.01361 -0.00447 D91 -3.13520 -0.00014 0.00000 -0.01822 -0.01787 3.13012 D92 -3.07961 0.00018 0.00000 -0.05209 -0.05202 -3.13163 D93 0.05924 0.00020 0.00000 -0.05650 -0.05628 0.00296 D94 -0.00135 0.00007 0.00000 0.01571 0.01536 0.01400 D95 -3.14077 0.00005 0.00000 0.01920 0.01874 -3.12204 D96 -0.00625 0.00006 0.00000 -0.01202 -0.01166 -0.01791 D97 3.13577 -0.00008 0.00000 -0.01291 -0.01235 3.12342 Item Value Threshold Converged? Maximum Force 0.007664 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.364531 0.001800 NO RMS Displacement 0.078045 0.001200 NO Predicted change in Energy=-1.085672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954190 -2.309646 -2.913593 2 6 0 3.382135 -2.357689 -3.059944 3 6 0 2.460093 0.149708 -3.092906 4 6 0 1.415880 -0.822594 -2.875591 5 1 0 1.444222 -2.765604 -3.806853 6 1 0 1.601900 -2.854259 -2.001518 7 1 0 0.654387 -0.789610 -3.702856 8 1 0 0.882482 -0.646587 -1.907034 9 6 0 4.028471 -1.538715 -4.068618 10 1 0 5.134160 -1.475879 -3.900666 11 1 0 3.852950 -1.941548 -5.102595 12 6 0 3.423319 -0.064780 -4.119554 13 1 0 4.266469 0.671603 -4.083416 14 1 0 2.945442 -0.001555 -5.136331 15 1 0 2.507788 1.019019 -2.427364 16 1 0 3.987997 -2.909458 -2.332027 17 6 0 3.676883 -0.009134 -0.642197 18 1 0 2.692793 0.373600 -0.371393 19 6 0 4.156053 -1.275077 -0.565604 20 1 0 3.659290 -2.189592 -0.239632 21 6 0 5.576724 -1.254101 -1.001671 22 6 0 4.773805 0.869023 -1.120572 23 8 0 5.917171 0.072129 -1.344654 24 8 0 6.455529 -2.090722 -1.111647 25 8 0 4.883394 2.061494 -1.345205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436229 0.000000 3 C 2.517244 2.671758 0.000000 4 C 1.581944 2.501332 1.443252 0.000000 5 H 1.125112 2.116547 3.168715 2.154841 0.000000 6 H 1.119193 2.129809 3.309297 2.219521 1.814375 7 H 2.150101 3.211358 2.124837 1.124868 2.130542 8 H 2.219794 3.241194 2.128200 1.119640 2.900878 9 C 2.496208 1.451168 2.502518 2.960029 2.872650 10 H 3.432446 2.134008 3.231973 3.911926 3.909965 11 H 2.921047 2.137115 3.217492 3.485816 2.856569 12 C 2.941446 2.526242 1.424014 2.480229 3.362894 13 H 3.950059 3.317552 2.125201 3.437633 4.456002 14 H 3.354166 3.170718 2.105714 2.850370 3.414841 15 H 3.409238 3.544968 1.095866 2.187398 4.166237 16 H 2.198719 1.096076 3.503131 3.356524 2.943908 17 C 3.663231 3.383502 2.740763 3.280533 4.753729 18 H 3.769367 3.894027 2.740605 3.054897 4.818290 19 C 3.381063 2.827142 3.360588 3.612385 4.481226 20 H 3.173617 2.838879 3.879636 3.721539 4.238323 21 C 4.229938 3.204780 4.007161 4.583710 5.218358 22 C 4.611843 4.013675 3.124225 4.149376 5.613621 23 O 4.882585 3.908023 3.874763 4.837966 5.841440 24 O 4.853554 3.648683 4.990834 5.487960 5.729991 25 O 5.490623 4.972252 3.547079 4.762740 6.417826 6 7 8 9 10 6 H 0.000000 7 H 2.838153 0.000000 8 H 2.323856 1.815891 0.000000 9 C 3.448449 3.475541 3.919896 0.000000 10 H 4.240702 4.536349 4.768549 1.120136 0.000000 11 H 3.939156 3.676553 4.551068 1.123473 1.817409 12 C 3.947764 2.892404 3.419005 1.594142 2.228472 13 H 4.885277 3.914985 4.233867 2.223144 2.323352 14 H 4.446356 2.815105 3.885902 2.162365 2.913929 15 H 4.000533 2.886714 2.384661 3.398264 3.910623 16 H 2.409511 4.181613 3.865931 2.212764 2.414429 17 C 3.774658 4.371757 3.132864 3.768765 3.859095 18 H 3.777093 4.075145 2.583835 4.371551 4.672967 19 C 3.328568 4.726488 3.593146 3.515236 3.481330 20 H 2.789065 4.794092 3.587723 3.901418 4.010960 21 C 4.399935 5.633965 4.819198 3.447355 2.940956 22 C 4.969898 5.137009 4.249470 3.878621 3.654771 23 O 5.255167 5.831004 5.116729 3.685374 3.089115 24 O 4.993253 6.485407 5.811800 3.865100 3.146852 25 O 5.946729 5.618880 4.863811 4.594494 4.371073 11 12 13 14 15 11 H 0.000000 12 C 2.161761 0.000000 13 H 2.835187 1.120030 0.000000 14 H 2.142028 1.125256 1.818485 0.000000 15 H 4.210853 2.208240 2.440525 2.927733 0.000000 16 H 2.937880 3.406803 3.996112 4.172163 4.199172 17 C 4.864193 3.487033 3.557105 4.553274 2.368692 18 H 5.393529 3.843769 4.042818 4.786357 2.162825 19 C 4.595687 3.825216 4.022033 4.896834 3.383165 20 H 4.873134 4.429932 4.830090 5.410614 4.050594 21 C 4.501284 3.971503 3.862934 5.058452 4.076524 22 C 4.960221 3.419020 3.012442 4.497460 2.620122 23 O 4.736879 3.733377 3.253459 4.818030 3.700372 24 O 4.766900 4.727181 4.610188 5.734406 5.194830 25 O 5.586067 3.788122 3.132122 4.731223 2.810930 16 17 18 19 20 16 H 0.000000 17 C 3.371082 0.000000 18 H 4.037339 1.090071 0.000000 19 C 2.412404 1.355758 2.212913 0.000000 20 H 2.237045 2.217377 2.742523 1.090582 0.000000 21 C 2.652189 2.299687 3.371012 1.486237 2.265480 22 C 4.045002 1.484332 2.266567 2.299298 3.372436 23 O 3.685984 2.349242 3.381529 2.350196 3.381491 24 O 2.871998 3.503464 4.558403 2.500206 2.930723 25 O 5.146447 2.497477 2.931899 3.502786 4.559874 21 22 23 24 25 21 C 0.000000 22 C 2.272988 0.000000 23 O 1.411534 1.411573 0.000000 24 O 1.218329 3.404169 2.240992 0.000000 25 O 3.404687 1.218383 2.241934 4.446015 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.459104 0.843913 -0.739061 2 6 0 -1.463105 1.355265 0.160528 3 6 0 -1.451893 -1.315064 0.073871 4 6 0 -2.413016 -0.734572 -0.832908 5 1 0 -3.494446 1.068292 -0.360119 6 1 0 -2.367322 1.278633 -1.766284 7 1 0 -3.459700 -1.051627 -0.569744 8 1 0 -2.216040 -1.036838 -1.892828 9 6 0 -1.304319 0.755086 1.472191 10 1 0 -0.342871 1.068342 1.954056 11 1 0 -2.148345 1.034133 2.159173 12 6 0 -1.364143 -0.836807 1.412298 13 1 0 -0.481377 -1.250859 1.963436 14 1 0 -2.293070 -1.096440 1.991853 15 1 0 -0.779480 -2.091424 -0.308293 16 1 0 -0.744796 2.105901 -0.188699 17 6 0 0.834952 -0.661710 -1.288207 18 1 0 0.348400 -1.336739 -1.992379 19 6 0 0.874026 0.693483 -1.286052 20 1 0 0.411353 1.404978 -1.970943 21 6 0 1.719048 1.125381 -0.142240 22 6 0 1.659516 -1.146801 -0.153297 23 8 0 2.173164 -0.026688 0.535216 24 8 0 2.083630 2.200198 0.300674 25 8 0 1.965194 -2.244186 0.278864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1481131 0.7034241 0.5810565 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.7616733932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.023970 0.001412 0.011328 Ang= -3.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.652228771480E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9999 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 0.000425773 -0.003221264 -0.002030866 2 6 0.006419827 0.006222851 -0.008433520 3 6 -0.014445142 0.001886236 0.007662439 4 6 -0.000287440 0.003520080 -0.000647577 5 1 -0.000164345 0.000047562 -0.000170946 6 1 0.000006025 0.000085010 0.000088159 7 1 0.000146541 -0.000060188 -0.000029937 8 1 -0.000435117 0.000205965 -0.000181243 9 6 -0.004527930 -0.007564403 0.008157410 10 1 -0.000263957 -0.000356340 -0.000199004 11 1 -0.000739789 0.000220191 0.000749912 12 6 0.006867689 -0.002080181 -0.006806676 13 1 -0.000220695 0.000221089 0.000054180 14 1 0.000520061 -0.001023205 -0.000516445 15 1 0.003974653 0.000632737 -0.000616868 16 1 0.001240852 0.001287888 -0.000331361 17 6 -0.005255588 -0.004286581 0.004580055 18 1 -0.000110999 0.000340598 0.000549973 19 6 -0.005311542 -0.001582702 0.000701160 20 1 0.000339857 0.000488271 0.000742982 21 6 0.005765470 0.000183218 -0.000952870 22 6 0.005530979 0.004437998 -0.002378825 23 8 0.000030454 0.000281394 0.000886914 24 8 0.000084301 -0.000072869 -0.000541887 25 8 0.000410062 0.000186645 -0.000335158 ------------------------------------------------------------------- Cartesian Forces: Max 0.014445142 RMS 0.003475869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011564716 RMS 0.001535126 Search for a saddle point. Step number 23 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00927 -0.00050 0.00275 0.00409 0.00637 Eigenvalues --- 0.01115 0.01232 0.01334 0.01579 0.01900 Eigenvalues --- 0.01999 0.02348 0.02667 0.02958 0.03085 Eigenvalues --- 0.03472 0.03491 0.03578 0.03653 0.03744 Eigenvalues --- 0.03854 0.03872 0.03937 0.04211 0.04229 Eigenvalues --- 0.04469 0.05106 0.05473 0.05557 0.06303 Eigenvalues --- 0.06795 0.06876 0.07234 0.08107 0.08364 Eigenvalues --- 0.08747 0.09286 0.10908 0.11552 0.14421 Eigenvalues --- 0.17459 0.18918 0.21364 0.25923 0.28864 Eigenvalues --- 0.30565 0.31892 0.32193 0.32298 0.32460 Eigenvalues --- 0.32602 0.32746 0.33545 0.33689 0.34246 Eigenvalues --- 0.34411 0.34834 0.36969 0.39506 0.41070 Eigenvalues --- 0.45447 0.45609 0.55245 0.56961 0.63086 Eigenvalues --- 1.07917 1.19567 1.43448 1.50326 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D42 D40 1 -0.52677 -0.40055 -0.24449 -0.22840 -0.22763 A18 D51 D49 D50 D23 1 0.19420 0.17507 0.16613 0.15955 -0.14831 RFO step: Lambda0=9.151502944D-05 Lambda=-2.75080530D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.09291610 RMS(Int)= 0.00465186 Iteration 2 RMS(Cart)= 0.00552615 RMS(Int)= 0.00110117 Iteration 3 RMS(Cart)= 0.00001363 RMS(Int)= 0.00110110 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71408 0.00191 0.00000 0.01160 0.01193 2.72601 R2 2.98944 0.00361 0.00000 0.01775 0.01831 3.00775 R3 2.12615 0.00019 0.00000 0.00290 0.00290 2.12906 R4 2.11497 0.00003 0.00000 -0.00500 -0.00500 2.10997 R5 2.74231 -0.01156 0.00000 -0.06159 -0.06225 2.68006 R6 2.07128 -0.00018 0.00000 -0.00013 -0.00013 2.07116 R7 5.34252 0.00163 0.00000 0.18939 0.18901 5.53153 R8 2.72735 -0.00207 0.00000 -0.01544 -0.01543 2.71192 R9 2.69100 0.00916 0.00000 0.05392 0.05378 2.74477 R10 2.07089 0.00030 0.00000 -0.00439 -0.00439 2.06650 R11 5.17929 0.00209 0.00000 0.09572 0.09637 5.27566 R12 2.12569 -0.00008 0.00000 -0.00159 -0.00159 2.12410 R13 2.11581 0.00008 0.00000 -0.00104 -0.00104 2.11478 R14 2.11675 -0.00031 0.00000 -0.00056 -0.00056 2.11619 R15 2.12306 -0.00065 0.00000 0.00286 0.00286 2.12592 R16 3.01249 0.00003 0.00000 0.00778 0.00667 3.01916 R17 2.11655 -0.00002 0.00000 -0.00743 -0.00743 2.10912 R18 2.12642 0.00019 0.00000 -0.00167 -0.00167 2.12475 R19 2.05994 0.00036 0.00000 0.00134 0.00134 2.06127 R20 2.56201 0.00116 0.00000 0.00116 0.00157 2.56358 R21 2.80498 0.00781 0.00000 0.00922 0.00914 2.81412 R22 2.06090 -0.00034 0.00000 0.00262 0.00262 2.06352 R23 2.80858 0.00593 0.00000 0.00439 0.00434 2.81292 R24 2.66741 0.00026 0.00000 0.00125 0.00143 2.66884 R25 2.30231 0.00016 0.00000 -0.00031 -0.00031 2.30200 R26 2.66749 0.00000 0.00000 0.00051 0.00068 2.66816 R27 2.30241 0.00028 0.00000 -0.00057 -0.00057 2.30184 A1 1.95219 0.00102 0.00000 0.00596 0.00076 1.95295 A2 1.93498 -0.00060 0.00000 -0.01402 -0.01348 1.92150 A3 1.96029 0.00015 0.00000 0.01603 0.01810 1.97839 A4 1.81912 0.00029 0.00000 -0.01786 -0.01572 1.80341 A5 1.90788 -0.00108 0.00000 -0.00029 0.00065 1.90852 A6 1.88297 0.00018 0.00000 0.00783 0.00711 1.89008 A7 2.08837 0.00031 0.00000 -0.00167 -0.00257 2.08580 A8 2.09293 0.00036 0.00000 0.01324 0.01477 2.10770 A9 1.74107 -0.00015 0.00000 0.05703 0.05666 1.79773 A10 2.09384 -0.00059 0.00000 -0.01499 -0.01608 2.07776 A11 1.84961 0.00090 0.00000 -0.04004 -0.04048 1.80913 A12 0.99503 -0.00039 0.00000 -0.04332 -0.04267 0.95236 A13 2.09034 -0.00163 0.00000 -0.01742 -0.01872 2.07161 A14 2.06514 0.00259 0.00000 0.07262 0.07175 2.13689 A15 1.71887 0.00189 0.00000 0.01252 0.01192 1.73079 A16 2.12692 -0.00099 0.00000 -0.05616 -0.05434 2.07258 A17 1.91306 -0.00170 0.00000 0.02319 0.02373 1.93679 A18 1.02816 0.00016 0.00000 -0.04574 -0.04351 0.98465 A19 1.96434 -0.00162 0.00000 -0.02324 -0.02802 1.93632 A20 1.81343 0.00011 0.00000 0.00233 0.00425 1.81768 A21 1.90780 0.00103 0.00000 0.00126 0.00256 1.91036 A22 1.93832 0.00073 0.00000 0.00957 0.01121 1.94952 A23 1.94877 0.00012 0.00000 0.00955 0.01033 1.95909 A24 1.88502 -0.00032 0.00000 0.00072 -0.00010 1.88492 A25 1.94667 -0.00094 0.00000 0.02300 0.02441 1.97108 A26 1.94740 -0.00058 0.00000 -0.00056 0.00041 1.94782 A27 1.95512 0.00232 0.00000 -0.01033 -0.01588 1.93924 A28 1.88843 0.00053 0.00000 -0.00240 -0.00316 1.88527 A29 1.90460 -0.00041 0.00000 0.01144 0.01363 1.91823 A30 1.81606 -0.00095 0.00000 -0.02385 -0.02262 1.79344 A31 1.95304 -0.00113 0.00000 -0.00287 -0.00732 1.94572 A32 1.96807 0.00035 0.00000 -0.00376 -0.00238 1.96570 A33 1.93449 0.00072 0.00000 -0.00041 0.00017 1.93466 A34 1.89768 0.00013 0.00000 0.01494 0.01693 1.91461 A35 1.81526 0.00006 0.00000 -0.02711 -0.02630 1.78896 A36 1.88800 -0.00014 0.00000 0.01848 0.01798 1.90598 A37 1.37045 -0.00029 0.00000 -0.02148 -0.02120 1.34925 A38 1.83542 -0.00073 0.00000 -0.00295 -0.00373 1.83168 A39 1.57642 0.00126 0.00000 0.04737 0.04767 1.62409 A40 2.25607 0.00090 0.00000 -0.00282 -0.00333 2.25274 A41 2.14063 0.00019 0.00000 0.00706 0.00736 2.14799 A42 1.88541 -0.00110 0.00000 -0.00503 -0.00496 1.88044 A43 1.78337 0.00069 0.00000 -0.01344 -0.01473 1.76863 A44 1.38768 0.00032 0.00000 0.03093 0.03142 1.41910 A45 1.57901 -0.00048 0.00000 0.01217 0.01283 1.59184 A46 2.26387 0.00008 0.00000 -0.01041 -0.01065 2.25321 A47 1.88398 -0.00021 0.00000 0.00609 0.00607 1.89005 A48 2.13523 0.00012 0.00000 0.00380 0.00345 2.13868 A49 1.89136 0.00023 0.00000 -0.00491 -0.00503 1.88633 A50 2.35504 0.00009 0.00000 0.00385 0.00390 2.35895 A51 2.03676 -0.00032 0.00000 0.00104 0.00110 2.03787 A52 1.89205 0.00000 0.00000 -0.00017 -0.00034 1.89171 A53 2.35311 0.00052 0.00000 0.00059 0.00068 2.35379 A54 2.03802 -0.00053 0.00000 -0.00042 -0.00034 2.03768 A55 1.87181 0.00108 0.00000 0.00429 0.00441 1.87623 D1 -0.82653 -0.00148 0.00000 -0.11795 -0.11811 -0.94463 D2 2.17906 -0.00093 0.00000 -0.14789 -0.14900 2.03006 D3 1.17688 -0.00034 0.00000 -0.12792 -0.12925 1.04763 D4 1.19571 -0.00086 0.00000 -0.14529 -0.14537 1.05034 D5 -2.08189 -0.00032 0.00000 -0.17523 -0.17626 -2.25815 D6 -3.08407 0.00028 0.00000 -0.15526 -0.15651 3.04260 D7 -2.97944 -0.00095 0.00000 -0.13411 -0.13340 -3.11284 D8 0.02614 -0.00040 0.00000 -0.16405 -0.16429 -0.13815 D9 -0.97604 0.00019 0.00000 -0.14408 -0.14454 -1.12058 D10 0.07358 -0.00049 0.00000 0.16335 0.16216 0.23575 D11 2.17208 -0.00040 0.00000 0.16405 0.16353 2.33560 D12 -2.10234 -0.00026 0.00000 0.16660 0.16669 -1.93565 D13 -2.01803 -0.00049 0.00000 0.18788 0.18719 -1.83084 D14 0.08046 -0.00040 0.00000 0.18858 0.18855 0.26901 D15 2.08923 -0.00026 0.00000 0.19113 0.19172 2.28094 D16 2.25583 -0.00037 0.00000 0.18805 0.18666 2.44250 D17 -1.92886 -0.00027 0.00000 0.18875 0.18803 -1.74083 D18 0.07990 -0.00014 0.00000 0.19130 0.19119 0.27110 D19 2.88864 0.00072 0.00000 -0.04955 -0.05075 2.83789 D20 -1.28024 0.00034 0.00000 -0.03691 -0.03710 -1.31734 D21 0.74794 0.00026 0.00000 -0.07379 -0.07483 0.67311 D22 -0.11688 0.00010 0.00000 -0.02182 -0.02281 -0.13968 D23 1.99743 -0.00029 0.00000 -0.00918 -0.00915 1.98828 D24 -2.25757 -0.00036 0.00000 -0.04606 -0.04688 -2.30446 D25 0.94334 0.00010 0.00000 -0.09195 -0.09163 0.85170 D26 3.05764 -0.00028 0.00000 -0.07931 -0.07798 2.97966 D27 -1.19736 -0.00036 0.00000 -0.11618 -0.11571 -1.31307 D28 -1.12817 -0.00013 0.00000 -0.00775 -0.00664 -1.13480 D29 1.11745 -0.00005 0.00000 -0.01359 -0.01266 1.10479 D30 -3.02149 0.00014 0.00000 -0.01571 -0.01448 -3.03596 D31 1.05086 0.00051 0.00000 0.00074 -0.00067 1.05019 D32 -2.98670 0.00059 0.00000 -0.00510 -0.00669 -2.99340 D33 -0.84246 0.00078 0.00000 -0.00723 -0.00851 -0.85097 D34 3.07017 -0.00073 0.00000 0.00597 0.00681 3.07698 D35 -0.96740 -0.00065 0.00000 0.00013 0.00079 -0.96661 D36 1.17685 -0.00046 0.00000 -0.00200 -0.00103 1.17581 D37 0.76296 -0.00112 0.00000 -0.08342 -0.08344 0.67952 D38 -1.26190 -0.00071 0.00000 -0.07789 -0.07822 -1.34012 D39 2.91621 -0.00088 0.00000 -0.09192 -0.09322 2.82299 D40 -2.33665 -0.00042 0.00000 -0.05675 -0.05487 -2.39152 D41 1.92168 -0.00002 0.00000 -0.05122 -0.04965 1.87204 D42 -0.18339 -0.00019 0.00000 -0.06525 -0.06465 -0.24804 D43 -1.30421 0.00039 0.00000 -0.11317 -0.11251 -1.41671 D44 2.95413 0.00080 0.00000 -0.10763 -0.10729 2.84684 D45 0.84905 0.00063 0.00000 -0.12167 -0.12229 0.72676 D46 -0.83890 -0.00052 0.00000 -0.11044 -0.10918 -0.94808 D47 -2.98487 -0.00010 0.00000 -0.12515 -0.12414 -3.10901 D48 1.17876 -0.00068 0.00000 -0.14609 -0.14588 1.03288 D49 2.25917 -0.00115 0.00000 -0.13486 -0.13358 2.12559 D50 0.11321 -0.00073 0.00000 -0.14957 -0.14854 -0.03534 D51 -2.00636 -0.00132 0.00000 -0.17052 -0.17028 -2.17663 D52 1.12624 -0.00035 0.00000 -0.08710 -0.08733 1.03891 D53 -1.01973 0.00007 0.00000 -0.10181 -0.10229 -1.12202 D54 -3.13929 -0.00052 0.00000 -0.12276 -0.12403 3.01987 D55 -1.11727 -0.00100 0.00000 -0.01606 -0.01736 -1.13463 D56 1.11473 -0.00009 0.00000 -0.02283 -0.02428 1.09045 D57 3.01351 -0.00094 0.00000 -0.01470 -0.01587 2.99764 D58 2.96898 0.00058 0.00000 -0.01313 -0.01326 2.95572 D59 -1.08221 0.00149 0.00000 -0.01990 -0.02018 -1.10239 D60 0.81657 0.00064 0.00000 -0.01177 -0.01177 0.80480 D61 0.94308 0.00088 0.00000 0.06888 0.06946 1.01254 D62 -3.10811 0.00180 0.00000 0.06210 0.06254 -3.04557 D63 -1.20933 0.00095 0.00000 0.07023 0.07095 -1.13838 D64 0.08231 -0.00004 0.00000 0.16664 0.16622 0.24854 D65 2.26770 -0.00028 0.00000 0.17074 0.17040 2.43810 D66 -2.00681 -0.00035 0.00000 0.18501 0.18505 -1.82176 D67 -2.08209 -0.00014 0.00000 0.13606 0.13611 -1.94598 D68 0.10329 -0.00038 0.00000 0.14016 0.14029 0.24358 D69 2.11197 -0.00045 0.00000 0.15443 0.15494 2.26691 D70 2.18850 -0.00009 0.00000 0.14573 0.14525 2.33375 D71 -1.90930 -0.00033 0.00000 0.14983 0.14943 -1.75987 D72 0.09938 -0.00040 0.00000 0.16410 0.16408 0.26346 D73 0.00912 0.00141 0.00000 0.04088 0.04068 0.04979 D74 -1.49873 0.00042 0.00000 0.01306 0.01343 -1.48531 D75 1.65872 0.00108 0.00000 0.05088 0.05085 1.70957 D76 1.53509 0.00065 0.00000 0.00963 0.00922 1.54431 D77 0.02724 -0.00034 0.00000 -0.01819 -0.01803 0.00921 D78 -3.09849 0.00032 0.00000 0.01963 0.01940 -3.07910 D79 -1.65613 0.00062 0.00000 -0.00840 -0.00867 -1.66480 D80 3.11921 -0.00037 0.00000 -0.03622 -0.03592 3.08329 D81 -0.00653 0.00029 0.00000 0.00160 0.00151 -0.00502 D82 -1.83590 0.00009 0.00000 -0.02253 -0.02193 -1.85783 D83 1.30602 0.00025 0.00000 -0.02384 -0.02335 1.28267 D84 3.11140 -0.00036 0.00000 -0.02692 -0.02696 3.08443 D85 -0.02987 -0.00020 0.00000 -0.02823 -0.02838 -0.05825 D86 0.01544 -0.00036 0.00000 -0.01003 -0.01005 0.00539 D87 -3.12583 -0.00020 0.00000 -0.01134 -0.01147 -3.13730 D88 1.79268 0.00044 0.00000 -0.00225 -0.00316 1.78952 D89 -1.35592 0.00042 0.00000 -0.00552 -0.00632 -1.36224 D90 -0.00447 -0.00011 0.00000 0.00735 0.00752 0.00305 D91 3.13012 -0.00013 0.00000 0.00408 0.00435 3.13447 D92 -3.13163 0.00049 0.00000 0.04194 0.04212 -3.08950 D93 0.00296 0.00047 0.00000 0.03867 0.03896 0.04192 D94 0.01400 -0.00010 0.00000 -0.01341 -0.01361 0.00039 D95 -3.12204 -0.00008 0.00000 -0.01083 -0.01113 -3.13317 D96 -0.01791 0.00027 0.00000 0.01433 0.01452 -0.00340 D97 3.12342 0.00015 0.00000 0.01537 0.01564 3.13906 Item Value Threshold Converged? Maximum Force 0.011565 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.439669 0.001800 NO RMS Displacement 0.093282 0.001200 NO Predicted change in Energy=-2.562229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929336 -2.314906 -3.030701 2 6 0 3.369764 -2.353011 -3.098889 3 6 0 2.416500 0.131604 -3.084443 4 6 0 1.383394 -0.832706 -2.834910 5 1 0 1.486681 -2.626310 -4.018839 6 1 0 1.506375 -2.973189 -2.234181 7 1 0 0.546504 -0.747512 -3.580425 8 1 0 0.945574 -0.729054 -1.810246 9 6 0 4.046218 -1.538255 -4.042264 10 1 0 5.133690 -1.410000 -3.807748 11 1 0 3.961597 -1.953636 -5.084328 12 6 0 3.345922 -0.108344 -4.174522 13 1 0 4.125447 0.686155 -4.256894 14 1 0 2.800390 -0.194194 -5.153928 15 1 0 2.569444 1.005894 -2.445646 16 1 0 3.953409 -2.879398 -2.335010 17 6 0 3.721795 0.033150 -0.618592 18 1 0 2.741979 0.433691 -0.355299 19 6 0 4.181030 -1.239242 -0.516325 20 1 0 3.664032 -2.131142 -0.156300 21 6 0 5.612479 -1.253496 -0.924348 22 6 0 4.847921 0.885446 -1.090870 23 8 0 5.983159 0.065017 -1.268857 24 8 0 6.477959 -2.106521 -1.009285 25 8 0 4.982928 2.069988 -1.340590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442543 0.000000 3 C 2.495121 2.661246 0.000000 4 C 1.591635 2.515288 1.435085 0.000000 5 H 1.126648 2.113529 3.056755 2.151598 0.000000 6 H 1.116547 2.145823 3.345298 2.226582 1.818163 7 H 2.161284 3.283337 2.125024 1.124027 2.146165 8 H 2.229848 3.189754 2.127894 1.119092 2.961463 9 C 2.471363 1.418229 2.522267 3.007679 2.781302 10 H 3.419143 2.122071 3.206686 3.917193 3.850279 11 H 2.911698 2.109914 3.276445 3.600485 2.777223 12 C 2.860762 2.489194 1.452471 2.484105 3.133875 13 H 3.915714 3.338946 2.145383 3.442068 4.241719 14 H 3.124780 3.034446 2.129855 2.791670 2.988218 15 H 3.432163 3.514182 1.093543 2.222317 4.103684 16 H 2.213483 1.096009 3.462640 3.323225 2.997346 17 C 3.813731 3.459706 2.791758 3.336149 4.861086 18 H 3.920835 3.960695 2.765036 3.098062 4.935678 19 C 3.542494 2.927161 3.404118 3.656211 4.631532 20 H 3.362308 2.965577 3.905173 3.749959 4.461531 21 C 4.373654 3.311696 4.098634 4.659664 5.336919 22 C 4.745876 4.087138 3.233330 4.242249 5.674802 23 O 5.020120 4.003213 4.002730 4.941282 5.918105 24 O 4.981919 3.753410 5.080447 5.559686 5.851535 25 O 5.604301 5.025617 3.658539 4.859554 6.438321 6 7 8 9 10 6 H 0.000000 7 H 2.772610 0.000000 8 H 2.351672 1.814699 0.000000 9 C 3.432055 3.617536 3.905215 0.000000 10 H 4.251716 4.640350 4.689778 1.119841 0.000000 11 H 3.897556 3.921648 4.616883 1.124989 1.816315 12 C 3.918699 2.932274 3.425895 1.597671 2.241639 13 H 4.933731 3.914313 4.254468 2.236145 2.368998 14 H 4.233463 2.803940 3.860910 2.143451 2.955448 15 H 4.124068 2.907652 2.459823 3.347051 3.777198 16 H 2.450906 4.207493 3.734491 2.173015 2.391893 17 C 4.068943 4.411844 3.115830 3.781018 3.774499 18 H 4.082126 4.076370 2.587647 4.379878 4.586817 19 C 3.620965 4.779152 3.521747 3.541163 3.430771 20 H 3.111610 4.833016 3.477269 3.949468 4.001626 21 C 4.640377 5.742375 4.779106 3.500809 2.927068 22 C 5.230886 5.231313 4.283973 3.902280 3.568216 23 O 5.495830 5.963286 5.128442 3.743530 3.056671 24 O 5.193085 6.606045 5.757277 3.928773 3.181760 25 O 6.190199 5.712882 4.935123 4.603899 4.268479 11 12 13 14 15 11 H 0.000000 12 C 2.147535 0.000000 13 H 2.771280 1.116097 0.000000 14 H 2.109237 1.124371 1.826324 0.000000 15 H 4.202327 2.198513 2.409149 2.971253 0.000000 16 H 2.901009 3.381063 4.054184 4.060304 4.125906 17 C 4.893631 3.578539 3.718413 4.633567 2.369023 18 H 5.436039 3.904487 4.147309 4.839886 2.174106 19 C 4.628733 3.919024 4.207387 4.950319 3.370479 20 H 4.940194 4.509880 4.996492 5.428989 4.034876 21 C 4.530016 4.124595 4.132720 5.188382 4.084024 22 C 4.979325 3.571069 3.253521 4.676158 2.653561 23 O 4.766497 3.927845 3.572852 5.029015 3.731426 24 O 4.791809 4.880687 4.886750 5.861704 5.198727 25 O 5.590013 3.931423 3.339924 4.942827 2.859782 16 17 18 19 20 16 H 0.000000 17 C 3.388610 0.000000 18 H 4.045168 1.090778 0.000000 19 C 2.459581 1.356591 2.212579 0.000000 20 H 2.321724 2.213868 2.732792 1.091966 0.000000 21 C 2.717727 2.307300 3.377898 1.488534 2.270816 22 C 4.064738 1.489166 2.275993 2.299815 3.372658 23 O 3.731776 2.353216 3.387590 2.348418 3.382196 24 O 2.954360 3.511022 4.564858 2.504210 2.940472 25 O 5.152204 2.502088 2.944507 3.503349 4.559772 21 22 23 24 25 21 C 0.000000 22 C 2.277576 0.000000 23 O 1.412291 1.411931 0.000000 24 O 1.218163 3.408159 2.242272 0.000000 25 O 3.408099 1.218083 2.241766 4.448383 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.551995 0.855941 -0.676072 2 6 0 -1.504563 1.350834 0.183521 3 6 0 -1.516439 -1.305265 0.018508 4 6 0 -2.432903 -0.713329 -0.913788 5 1 0 -3.552581 0.966795 -0.170233 6 1 0 -2.598295 1.377080 -1.662453 7 1 0 -3.480138 -1.093846 -0.765659 8 1 0 -2.141249 -0.908278 -1.976473 9 6 0 -1.305971 0.756654 1.455875 10 1 0 -0.304235 0.993829 1.896689 11 1 0 -2.094575 1.078379 2.190855 12 6 0 -1.510174 -0.826535 1.389803 13 1 0 -0.738053 -1.331973 2.017524 14 1 0 -2.519975 -0.961725 1.865446 15 1 0 -0.779824 -2.056457 -0.279730 16 1 0 -0.765097 2.068445 -0.189925 17 6 0 0.884530 -0.689056 -1.265839 18 1 0 0.404681 -1.370988 -1.969054 19 6 0 0.932330 0.666532 -1.286701 20 1 0 0.494094 1.360072 -2.007353 21 6 0 1.782064 1.121557 -0.152401 22 6 0 1.710514 -1.154628 -0.117532 23 8 0 2.239074 -0.021923 0.539091 24 8 0 2.149858 2.202584 0.271900 25 8 0 2.004929 -2.242856 0.343775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1541386 0.6701269 0.5581334 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 474.6681422283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000957 0.004772 0.002706 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.674258080596E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9999 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 0.003680362 -0.004807306 -0.005161887 2 6 -0.011493754 -0.010995129 0.012234282 3 6 0.009872757 0.003543051 -0.019034858 4 6 0.001989023 -0.000096134 0.003125979 5 1 -0.000000163 -0.000567048 0.000936000 6 1 0.000562775 0.000985798 0.000995068 7 1 0.000482088 -0.001431734 -0.000286518 8 1 -0.000609296 0.000987524 0.000102124 9 6 0.006584272 0.008801454 -0.011534748 10 1 0.000160375 -0.000147618 0.000229051 11 1 0.000707427 0.000524284 -0.000805747 12 6 -0.013046030 0.003866175 0.009310182 13 1 0.000824826 -0.000975044 0.000203050 14 1 -0.000244922 0.001878390 0.000475025 15 1 0.000041698 -0.001390338 0.002399145 16 1 -0.001265081 0.000206395 0.002682426 17 6 0.000325350 -0.006251101 0.005641918 18 1 0.000378537 0.000543101 -0.000793120 19 6 -0.005577648 0.000767576 0.003909400 20 1 0.000972009 0.000312048 -0.001507104 21 6 0.003226441 0.001870808 -0.001045899 22 6 0.003609239 0.002132093 -0.002274093 23 8 -0.000460372 -0.000038052 0.000402023 24 8 -0.000872950 0.000680801 -0.000340974 25 8 0.000153036 -0.000399996 0.000139277 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034858 RMS 0.004719521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016101945 RMS 0.001990169 Search for a saddle point. Step number 24 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01083 -0.00130 0.00271 0.00410 0.00739 Eigenvalues --- 0.01115 0.01249 0.01335 0.01607 0.01902 Eigenvalues --- 0.02008 0.02360 0.02681 0.02976 0.03142 Eigenvalues --- 0.03457 0.03500 0.03554 0.03653 0.03750 Eigenvalues --- 0.03842 0.03872 0.03931 0.04229 0.04242 Eigenvalues --- 0.04475 0.05107 0.05450 0.05581 0.06303 Eigenvalues --- 0.06792 0.06891 0.07224 0.08098 0.08353 Eigenvalues --- 0.08747 0.09293 0.10915 0.11546 0.14394 Eigenvalues --- 0.17317 0.18899 0.21365 0.25899 0.29117 Eigenvalues --- 0.30535 0.31869 0.32194 0.32298 0.32523 Eigenvalues --- 0.32605 0.32747 0.33547 0.33692 0.34195 Eigenvalues --- 0.34399 0.34806 0.37065 0.39449 0.41072 Eigenvalues --- 0.45201 0.45608 0.55041 0.56976 0.63038 Eigenvalues --- 1.07917 1.19581 1.43448 1.50328 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D50 1 -0.54400 -0.42070 0.22721 0.21449 0.20436 D41 A18 D40 D42 D5 1 -0.20201 0.19825 -0.18850 -0.18328 0.15862 RFO step: Lambda0=2.350107813D-03 Lambda=-3.35908772D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.05252500 RMS(Int)= 0.00227851 Iteration 2 RMS(Cart)= 0.00373575 RMS(Int)= 0.00024679 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00024678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72601 -0.00568 0.00000 -0.00847 -0.00851 2.71750 R2 3.00775 0.00231 0.00000 -0.00275 -0.00301 3.00475 R3 2.12906 -0.00066 0.00000 -0.00372 -0.00372 2.12534 R4 2.10997 -0.00008 0.00000 0.00299 0.00299 2.11295 R5 2.68006 0.01610 0.00000 0.03615 0.03607 2.71613 R6 2.07116 0.00110 0.00000 0.00004 0.00004 2.07119 R7 5.53153 0.00041 0.00000 -0.23018 -0.23026 5.30127 R8 2.71192 0.00271 0.00000 0.00879 0.00868 2.72060 R9 2.74477 -0.01345 0.00000 -0.02230 -0.02210 2.72267 R10 2.06650 0.00030 0.00000 0.00262 0.00262 2.06912 R11 5.27566 0.00411 0.00000 -0.11826 -0.11811 5.15755 R12 2.12410 -0.00028 0.00000 -0.00142 -0.00142 2.12269 R13 2.11478 0.00042 0.00000 0.00354 0.00354 2.11832 R14 2.11619 0.00019 0.00000 0.00284 0.00284 2.11903 R15 2.12592 0.00050 0.00000 -0.00419 -0.00419 2.12173 R16 3.01916 0.00243 0.00000 -0.00196 -0.00191 3.01725 R17 2.10912 -0.00013 0.00000 0.00411 0.00411 2.11323 R18 2.12475 -0.00044 0.00000 -0.00120 -0.00120 2.12355 R19 2.06127 -0.00033 0.00000 -0.00302 -0.00302 2.05825 R20 2.56358 -0.00274 0.00000 0.01486 0.01493 2.57852 R21 2.81412 0.00414 0.00000 -0.00212 -0.00215 2.81197 R22 2.06352 -0.00121 0.00000 -0.00651 -0.00651 2.05700 R23 2.81292 0.00319 0.00000 -0.00137 -0.00139 2.81153 R24 2.66884 -0.00076 0.00000 -0.00758 -0.00752 2.66132 R25 2.30200 -0.00107 0.00000 0.00022 0.00022 2.30222 R26 2.66816 -0.00144 0.00000 -0.00565 -0.00559 2.66257 R27 2.30184 -0.00040 0.00000 0.00012 0.00012 2.30196 A1 1.95295 -0.00242 0.00000 -0.00945 -0.01035 1.94259 A2 1.92150 0.00181 0.00000 0.01237 0.01262 1.93413 A3 1.97839 -0.00054 0.00000 -0.00563 -0.00567 1.97272 A4 1.80341 0.00029 0.00000 0.01860 0.01865 1.82206 A5 1.90852 0.00122 0.00000 -0.01197 -0.01165 1.89688 A6 1.89008 -0.00022 0.00000 -0.00151 -0.00153 1.88855 A7 2.08580 -0.00158 0.00000 -0.02055 -0.02072 2.06509 A8 2.10770 0.00026 0.00000 0.02341 0.02296 2.13066 A9 1.79773 0.00142 0.00000 0.02466 0.02456 1.82229 A10 2.07776 0.00121 0.00000 0.00200 0.00215 2.07991 A11 1.80913 -0.00078 0.00000 -0.01271 -0.01258 1.79656 A12 0.95236 -0.00061 0.00000 0.02686 0.02659 0.97895 A13 2.07161 0.00094 0.00000 -0.00202 -0.00255 2.06906 A14 2.13689 -0.00185 0.00000 -0.00876 -0.00798 2.12891 A15 1.73079 -0.00336 0.00000 -0.04787 -0.04786 1.68292 A16 2.07258 0.00088 0.00000 0.01331 0.01229 2.08487 A17 1.93679 0.00285 0.00000 0.00814 0.00779 1.94458 A18 0.98465 -0.00015 0.00000 0.08102 0.08080 1.06545 A19 1.93632 0.00263 0.00000 0.01165 0.01054 1.94686 A20 1.81768 -0.00080 0.00000 0.00219 0.00236 1.82003 A21 1.91036 -0.00117 0.00000 -0.00127 -0.00082 1.90954 A22 1.94952 -0.00082 0.00000 0.00870 0.00881 1.95833 A23 1.95909 -0.00034 0.00000 -0.01440 -0.01401 1.94508 A24 1.88492 0.00041 0.00000 -0.00608 -0.00622 1.87870 A25 1.97108 0.00070 0.00000 -0.02493 -0.02465 1.94643 A26 1.94782 0.00070 0.00000 0.01423 0.01413 1.96195 A27 1.93924 -0.00182 0.00000 0.00555 0.00479 1.94403 A28 1.88527 -0.00052 0.00000 -0.00160 -0.00161 1.88366 A29 1.91823 -0.00035 0.00000 -0.00315 -0.00319 1.91504 A30 1.79344 0.00135 0.00000 0.01334 0.01349 1.80693 A31 1.94572 0.00143 0.00000 -0.00162 -0.00208 1.94364 A32 1.96570 -0.00033 0.00000 0.00298 0.00289 1.96858 A33 1.93466 -0.00048 0.00000 0.00351 0.00356 1.93822 A34 1.91461 -0.00140 0.00000 -0.01981 -0.01962 1.89499 A35 1.78896 0.00080 0.00000 0.02416 0.02422 1.81319 A36 1.90598 0.00006 0.00000 -0.00793 -0.00785 1.89813 A37 1.34925 0.00027 0.00000 0.01470 0.01433 1.36358 A38 1.83168 0.00087 0.00000 0.00639 0.00654 1.83822 A39 1.62409 -0.00146 0.00000 -0.03363 -0.03386 1.59023 A40 2.25274 -0.00021 0.00000 0.01996 0.01985 2.27259 A41 2.14799 -0.00049 0.00000 -0.01736 -0.01727 2.13072 A42 1.88044 0.00071 0.00000 -0.00214 -0.00215 1.87829 A43 1.76863 0.00002 0.00000 0.01251 0.01250 1.78113 A44 1.41910 -0.00127 0.00000 0.00165 0.00137 1.42047 A45 1.59184 0.00114 0.00000 -0.02722 -0.02718 1.56466 A46 2.25321 0.00121 0.00000 0.01567 0.01562 2.26883 A47 1.89005 -0.00140 0.00000 -0.00866 -0.00862 1.88143 A48 2.13868 0.00022 0.00000 -0.00643 -0.00649 2.13220 A49 1.88633 0.00127 0.00000 0.00880 0.00871 1.89504 A50 2.35895 -0.00062 0.00000 -0.00596 -0.00596 2.35299 A51 2.03787 -0.00065 0.00000 -0.00273 -0.00272 2.03514 A52 1.89171 -0.00022 0.00000 0.00479 0.00472 1.89643 A53 2.35379 0.00032 0.00000 -0.00125 -0.00122 2.35257 A54 2.03768 -0.00009 0.00000 -0.00354 -0.00350 2.03418 A55 1.87623 -0.00035 0.00000 -0.00278 -0.00277 1.87346 D1 -0.94463 0.00107 0.00000 -0.03588 -0.03551 -0.98015 D2 2.03006 0.00036 0.00000 -0.00194 -0.00140 2.02866 D3 1.04763 0.00031 0.00000 -0.04441 -0.04436 1.00327 D4 1.05034 0.00112 0.00000 -0.01111 -0.01104 1.03930 D5 -2.25815 0.00041 0.00000 0.02283 0.02308 -2.23508 D6 3.04260 0.00036 0.00000 -0.01963 -0.01988 3.02272 D7 -3.11284 0.00178 0.00000 -0.00794 -0.00776 -3.12060 D8 -0.13815 0.00108 0.00000 0.02600 0.02636 -0.11179 D9 -1.12058 0.00102 0.00000 -0.01646 -0.01660 -1.13719 D10 0.23575 0.00180 0.00000 0.08511 0.08513 0.32088 D11 2.33560 0.00171 0.00000 0.10275 0.10264 2.43824 D12 -1.93565 0.00124 0.00000 0.09632 0.09632 -1.83933 D13 -1.83084 0.00067 0.00000 0.06421 0.06435 -1.76649 D14 0.26901 0.00057 0.00000 0.08185 0.08185 0.35087 D15 2.28094 0.00011 0.00000 0.07541 0.07554 2.35648 D16 2.44250 0.00025 0.00000 0.06177 0.06190 2.50439 D17 -1.74083 0.00016 0.00000 0.07940 0.07940 -1.66143 D18 0.27110 -0.00031 0.00000 0.07297 0.07308 0.34418 D19 2.83789 0.00022 0.00000 -0.04531 -0.04532 2.79257 D20 -1.31734 0.00057 0.00000 -0.05500 -0.05502 -1.37236 D21 0.67311 0.00155 0.00000 -0.02669 -0.02656 0.64655 D22 -0.13968 0.00100 0.00000 -0.08077 -0.08051 -0.22019 D23 1.98828 0.00135 0.00000 -0.09047 -0.09021 1.89807 D24 -2.30446 0.00233 0.00000 -0.06216 -0.06175 -2.36621 D25 0.85170 -0.00019 0.00000 -0.05655 -0.05658 0.79513 D26 2.97966 0.00017 0.00000 -0.06624 -0.06628 2.91339 D27 -1.31307 0.00115 0.00000 -0.03793 -0.03782 -1.35089 D28 -1.13480 -0.00055 0.00000 0.01963 0.01989 -1.11491 D29 1.10479 0.00051 0.00000 0.03538 0.03568 1.14047 D30 -3.03596 0.00063 0.00000 0.03332 0.03375 -3.00222 D31 1.05019 -0.00203 0.00000 0.00210 0.00198 1.05217 D32 -2.99340 -0.00097 0.00000 0.01785 0.01777 -2.97563 D33 -0.85097 -0.00085 0.00000 0.01579 0.01584 -0.83513 D34 3.07698 0.00003 0.00000 0.01101 0.01073 3.08770 D35 -0.96661 0.00109 0.00000 0.02676 0.02652 -0.94010 D36 1.17581 0.00121 0.00000 0.02470 0.02459 1.20040 D37 0.67952 0.00149 0.00000 -0.05509 -0.05513 0.62439 D38 -1.34012 0.00135 0.00000 -0.07046 -0.07038 -1.41050 D39 2.82299 0.00166 0.00000 -0.05854 -0.05863 2.76436 D40 -2.39152 0.00186 0.00000 -0.09787 -0.09760 -2.48912 D41 1.87204 0.00171 0.00000 -0.11324 -0.11285 1.75919 D42 -0.24804 0.00203 0.00000 -0.10133 -0.10110 -0.34914 D43 -1.41671 -0.00009 0.00000 -0.02944 -0.02986 -1.44658 D44 2.84684 -0.00024 0.00000 -0.04482 -0.04511 2.80173 D45 0.72676 0.00008 0.00000 -0.03290 -0.03336 0.69340 D46 -0.94808 0.00024 0.00000 -0.00701 -0.00701 -0.95509 D47 -3.10901 0.00125 0.00000 0.01812 0.01819 -3.09082 D48 1.03288 0.00177 0.00000 0.02370 0.02369 1.05657 D49 2.12559 -0.00022 0.00000 0.03329 0.03355 2.15914 D50 -0.03534 0.00078 0.00000 0.05842 0.05874 0.02341 D51 -2.17663 0.00130 0.00000 0.06400 0.06424 -2.11239 D52 1.03891 -0.00137 0.00000 -0.06519 -0.06539 0.97351 D53 -1.12202 -0.00037 0.00000 -0.04005 -0.04020 -1.16222 D54 3.01987 0.00015 0.00000 -0.03448 -0.03470 2.98517 D55 -1.13463 -0.00035 0.00000 -0.02063 -0.02050 -1.15513 D56 1.09045 -0.00059 0.00000 0.00199 0.00217 1.09261 D57 2.99764 -0.00017 0.00000 -0.00943 -0.00933 2.98831 D58 2.95572 -0.00083 0.00000 0.00600 0.00625 2.96196 D59 -1.10239 -0.00107 0.00000 0.02862 0.02891 -1.07348 D60 0.80480 -0.00064 0.00000 0.01720 0.01741 0.82221 D61 1.01254 -0.00027 0.00000 -0.01784 -0.01837 0.99417 D62 -3.04557 -0.00051 0.00000 0.00478 0.00429 -3.04128 D63 -1.13838 -0.00008 0.00000 -0.00664 -0.00721 -1.14558 D64 0.24854 0.00032 0.00000 0.05102 0.05110 0.29964 D65 2.43810 -0.00012 0.00000 0.03909 0.03915 2.47725 D66 -1.82176 -0.00024 0.00000 0.03392 0.03387 -1.78789 D67 -1.94598 0.00099 0.00000 0.08156 0.08173 -1.86426 D68 0.24358 0.00055 0.00000 0.06964 0.06978 0.31336 D69 2.26691 0.00043 0.00000 0.06446 0.06450 2.33141 D70 2.33375 0.00104 0.00000 0.07799 0.07811 2.41186 D71 -1.75987 0.00061 0.00000 0.06606 0.06615 -1.69371 D72 0.26346 0.00049 0.00000 0.06089 0.06087 0.32433 D73 0.04979 -0.00206 0.00000 -0.01194 -0.01210 0.03770 D74 -1.48531 -0.00064 0.00000 -0.02685 -0.02701 -1.51232 D75 1.70957 -0.00115 0.00000 -0.03890 -0.03909 1.67048 D76 1.54431 -0.00107 0.00000 0.01641 0.01645 1.56076 D77 0.00921 0.00035 0.00000 0.00149 0.00153 0.01075 D78 -3.07910 -0.00015 0.00000 -0.01056 -0.01054 -3.08964 D79 -1.66480 -0.00100 0.00000 0.02331 0.02334 -1.64146 D80 3.08329 0.00043 0.00000 0.00839 0.00842 3.09171 D81 -0.00502 -0.00008 0.00000 -0.00366 -0.00366 -0.00868 D82 -1.85783 -0.00047 0.00000 -0.00026 -0.00050 -1.85833 D83 1.28267 -0.00033 0.00000 -0.00288 -0.00308 1.27959 D84 3.08443 0.00012 0.00000 0.00252 0.00241 3.08684 D85 -0.05825 0.00026 0.00000 -0.00010 -0.00017 -0.05843 D86 0.00539 0.00004 0.00000 -0.00559 -0.00550 -0.00011 D87 -3.13730 0.00018 0.00000 -0.00821 -0.00808 3.13781 D88 1.78952 0.00038 0.00000 0.01484 0.01509 1.80461 D89 -1.36224 0.00054 0.00000 0.02895 0.02912 -1.33312 D90 0.00305 0.00010 0.00000 0.01175 0.01170 0.01475 D91 3.13447 0.00026 0.00000 0.02586 0.02573 -3.12299 D92 -3.08950 -0.00041 0.00000 -0.00016 -0.00005 -3.08955 D93 0.04192 -0.00024 0.00000 0.01395 0.01398 0.05590 D94 0.00039 -0.00007 0.00000 -0.01503 -0.01495 -0.01456 D95 -3.13317 -0.00019 0.00000 -0.02613 -0.02604 3.12398 D96 -0.00340 0.00003 0.00000 0.01286 0.01272 0.00932 D97 3.13906 -0.00008 0.00000 0.01494 0.01477 -3.12936 Item Value Threshold Converged? Maximum Force 0.016102 0.000450 NO RMS Force 0.001990 0.000300 NO Maximum Displacement 0.253950 0.001800 NO RMS Displacement 0.055086 0.001200 NO Predicted change in Energy=-5.450107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.947055 -2.303679 -3.023547 2 6 0 3.384337 -2.347814 -3.038717 3 6 0 2.436318 0.153926 -3.079590 4 6 0 1.417012 -0.822115 -2.794934 5 1 0 1.527502 -2.599467 -4.024242 6 1 0 1.497201 -2.969048 -2.245651 7 1 0 0.537830 -0.732306 -3.488278 8 1 0 1.034303 -0.721086 -1.746179 9 6 0 4.082236 -1.514340 -3.978999 10 1 0 5.149054 -1.353412 -3.673364 11 1 0 4.081023 -1.944936 -5.015916 12 6 0 3.354791 -0.104483 -4.159156 13 1 0 4.136108 0.688869 -4.262463 14 1 0 2.810341 -0.204901 -5.137046 15 1 0 2.546852 1.067042 -2.485561 16 1 0 3.957833 -2.896666 -2.282978 17 6 0 3.682004 0.010450 -0.655437 18 1 0 2.714492 0.431686 -0.385627 19 6 0 4.142022 -1.270736 -0.561702 20 1 0 3.642559 -2.168921 -0.202988 21 6 0 5.562627 -1.277331 -1.003719 22 6 0 4.802483 0.856353 -1.148594 23 8 0 5.933348 0.038493 -1.342119 24 8 0 6.418910 -2.134796 -1.129196 25 8 0 4.935291 2.039247 -1.407436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438039 0.000000 3 C 2.506459 2.675652 0.000000 4 C 1.590044 2.501510 1.439677 0.000000 5 H 1.124681 2.117174 3.049506 2.163882 0.000000 6 H 1.118127 2.139198 3.366060 2.217535 1.816837 7 H 2.161273 3.303721 2.134640 1.123278 2.180137 8 H 2.229212 3.136807 2.123506 1.120964 2.993516 9 C 2.468793 1.437314 2.510198 2.997433 2.776007 10 H 3.402655 2.122696 3.159679 3.870665 3.845960 11 H 2.941436 2.134713 3.295396 3.645606 2.816433 12 C 2.847418 2.507746 1.440774 2.476103 3.095502 13 H 3.909246 3.359190 2.138840 3.439505 4.204132 14 H 3.101131 3.053610 2.121739 2.794246 2.935636 15 H 3.465680 3.559298 1.094929 2.222873 4.104863 16 H 2.223354 1.096028 3.500816 3.319884 3.004469 17 C 3.738072 3.366012 2.729256 3.225027 4.775185 18 H 3.876829 3.900410 2.722493 3.010022 4.882249 19 C 3.456231 2.805314 3.358399 3.551656 4.537667 20 H 3.293698 2.853076 3.889148 3.672210 4.388715 21 C 4.266785 3.167348 4.016409 4.538920 5.210934 22 C 4.653463 3.981255 3.133830 4.121785 5.562153 23 O 4.919706 3.882057 3.906578 4.821682 5.793454 24 O 4.859483 3.591696 4.990323 5.432937 5.702902 25 O 5.513835 4.930805 3.549000 4.742450 6.322845 6 7 8 9 10 6 H 0.000000 7 H 2.732678 0.000000 8 H 2.348847 1.811497 0.000000 9 C 3.435561 3.662676 3.860652 0.000000 10 H 4.240834 4.656545 4.587489 1.121343 0.000000 11 H 3.924196 4.044547 4.633734 1.122770 1.814673 12 C 3.913806 2.963023 3.404016 1.596662 2.239463 13 H 4.940821 3.945466 4.235664 2.222022 2.354572 14 H 4.210109 2.856728 3.862479 2.161810 2.988482 15 H 4.177241 2.877371 2.455991 3.354295 3.747123 16 H 2.461979 4.222987 3.683521 2.191526 2.394538 17 C 4.022382 4.296801 2.955534 3.678483 3.622187 18 H 4.062817 3.964742 2.450106 4.309300 4.463505 19 C 3.565814 4.673858 3.370907 3.426490 3.271603 20 H 3.068426 4.743030 3.358670 3.857467 3.870153 21 C 4.575149 5.631933 4.622377 3.331669 2.702560 22 C 5.173212 5.117150 4.128511 3.761666 3.373075 23 O 5.435171 5.857623 4.974020 3.576457 2.826167 24 O 5.115239 6.489942 5.601182 3.737163 2.948878 25 O 6.132381 5.599024 4.790813 4.468626 4.085372 11 12 13 14 15 11 H 0.000000 12 C 2.156088 0.000000 13 H 2.740010 1.118273 0.000000 14 H 2.158015 1.123735 1.822465 0.000000 15 H 4.222368 2.196852 2.413738 2.952565 0.000000 16 H 2.896535 3.417599 4.099537 4.087547 4.212231 17 C 4.795470 3.520841 3.698256 4.570667 2.398814 18 H 5.381014 3.864839 4.137268 4.794832 2.200341 19 C 4.505362 3.862842 4.187566 4.882945 3.422134 20 H 4.838047 4.471686 4.988977 5.375397 4.108791 21 C 4.328807 4.025778 4.064518 5.080313 4.097174 22 C 4.829483 3.475989 3.188775 4.582864 2.630540 23 O 4.567481 3.821661 3.490196 4.920761 3.719372 24 O 4.539643 4.763575 4.796001 5.727925 5.204260 25 O 5.442850 3.829559 3.257820 4.843718 2.795027 16 17 18 19 20 16 H 0.000000 17 C 3.343097 0.000000 18 H 4.027874 1.089182 0.000000 19 C 2.374946 1.364492 2.228696 0.000000 20 H 2.226066 2.226190 2.767277 1.088520 0.000000 21 C 2.614214 2.305737 3.378558 1.487797 2.263352 22 C 4.010663 1.488030 2.263221 2.303293 3.375186 23 O 3.661016 2.353906 3.380905 2.352017 3.379055 24 O 2.822864 3.509585 4.567542 2.500574 2.926970 25 O 5.107371 2.500450 2.925798 3.507211 4.564048 21 22 23 24 25 21 C 0.000000 22 C 2.269673 0.000000 23 O 1.408312 1.408972 0.000000 24 O 1.218282 3.400027 2.237028 0.000000 25 O 3.399446 1.218144 2.236828 4.438601 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.516046 0.858036 -0.630086 2 6 0 -1.424617 1.356332 0.162657 3 6 0 -1.471784 -1.316547 0.050386 4 6 0 -2.376592 -0.704811 -0.887575 5 1 0 -3.491105 0.964871 -0.079855 6 1 0 -2.612756 1.376268 -1.616134 7 1 0 -3.424072 -1.097145 -0.784552 8 1 0 -2.050585 -0.880385 -1.945617 9 6 0 -1.180120 0.751271 1.443280 10 1 0 -0.135699 0.950303 1.799626 11 1 0 -1.890108 1.117399 2.232253 12 6 0 -1.445169 -0.822738 1.403632 13 1 0 -0.673769 -1.329876 2.034733 14 1 0 -2.448568 -0.939778 1.895844 15 1 0 -0.790944 -2.122639 -0.242091 16 1 0 -0.708679 2.088763 -0.227543 17 6 0 0.823780 -0.687775 -1.285230 18 1 0 0.347092 -1.383719 -1.974249 19 6 0 0.869418 0.675855 -1.301632 20 1 0 0.431002 1.382121 -2.004381 21 6 0 1.716999 1.116260 -0.160935 22 6 0 1.651971 -1.152381 -0.139598 23 8 0 2.185751 -0.025745 0.516886 24 8 0 2.065515 2.195802 0.283292 25 8 0 1.943878 -2.240958 0.322643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1567232 0.7080254 0.5836004 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.5719784457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000719 -0.006946 0.000718 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639046158949E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9999 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 -0.001018032 -0.002389498 0.000844852 2 6 -0.000445742 -0.001100876 -0.001567545 3 6 0.000729089 0.002977180 -0.008716595 4 6 0.001157789 -0.001177134 0.004046072 5 1 0.000088302 0.000381944 -0.000076869 6 1 0.000170253 0.000504056 0.000368038 7 1 0.000908019 -0.001209118 -0.001176766 8 1 -0.000864304 0.000818927 -0.000320423 9 6 0.001268598 0.003712838 -0.000608081 10 1 0.000319314 -0.000099436 -0.000360750 11 1 -0.000809713 0.000060788 -0.000235017 12 6 -0.000943095 -0.000431961 0.002248641 13 1 -0.000034647 -0.000226781 -0.000000121 14 1 -0.000084886 -0.000263794 0.000001363 15 1 0.000558902 -0.001777073 0.002384047 16 1 -0.002010779 -0.000504888 0.000435416 17 6 0.002136794 -0.011719640 0.003119000 18 1 -0.000487207 -0.000913457 0.000567788 19 6 -0.007127081 0.010158154 0.000480570 20 1 -0.000769246 -0.000067762 0.000536868 21 6 0.003274163 -0.001326687 0.000017242 22 6 0.002029747 0.003582526 -0.001174963 23 8 0.001162527 0.000497741 -0.000664696 24 8 0.000788627 -0.001027572 -0.000081496 25 8 0.000002608 0.001541522 -0.000066573 ------------------------------------------------------------------- Cartesian Forces: Max 0.011719640 RMS 0.002590371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008349106 RMS 0.001033363 Search for a saddle point. Step number 25 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01188 -0.00084 0.00272 0.00410 0.00808 Eigenvalues --- 0.01118 0.01284 0.01357 0.01642 0.01934 Eigenvalues --- 0.02077 0.02402 0.02710 0.02971 0.03120 Eigenvalues --- 0.03473 0.03525 0.03572 0.03655 0.03762 Eigenvalues --- 0.03854 0.03878 0.03959 0.04237 0.04271 Eigenvalues --- 0.04500 0.05106 0.05485 0.05588 0.06310 Eigenvalues --- 0.06798 0.06895 0.07229 0.08101 0.08356 Eigenvalues --- 0.08754 0.09310 0.10932 0.11498 0.14365 Eigenvalues --- 0.17224 0.18871 0.21407 0.26014 0.29181 Eigenvalues --- 0.30526 0.31865 0.32195 0.32298 0.32557 Eigenvalues --- 0.32614 0.32747 0.33544 0.33688 0.34172 Eigenvalues --- 0.34397 0.34795 0.37093 0.39439 0.41049 Eigenvalues --- 0.45063 0.45679 0.54907 0.56960 0.63078 Eigenvalues --- 1.07899 1.19580 1.43440 1.50413 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D41 1 0.55332 0.38870 -0.21785 -0.21097 0.20455 D40 A18 D50 D42 D5 1 0.20219 -0.20020 -0.19631 0.18744 -0.15820 RFO step: Lambda0=6.546038414D-04 Lambda=-1.31209854D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06982731 RMS(Int)= 0.00274103 Iteration 2 RMS(Cart)= 0.00333234 RMS(Int)= 0.00069233 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00069232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71750 -0.00078 0.00000 0.00303 0.00306 2.72056 R2 3.00475 -0.00144 0.00000 -0.00261 -0.00283 3.00191 R3 2.12534 -0.00006 0.00000 0.00058 0.00058 2.12592 R4 2.11295 -0.00011 0.00000 0.00043 0.00043 2.11338 R5 2.71613 0.00272 0.00000 -0.00651 -0.00668 2.70945 R6 2.07119 -0.00050 0.00000 -0.00047 -0.00047 2.07073 R7 5.30127 0.00159 0.00000 -0.03285 -0.03291 5.26836 R8 2.72060 0.00111 0.00000 0.00139 0.00119 2.72179 R9 2.72267 -0.00247 0.00000 0.00608 0.00631 2.72898 R10 2.06912 -0.00013 0.00000 -0.00075 -0.00075 2.06837 R11 5.15755 0.00183 0.00000 -0.07814 -0.07801 5.07954 R12 2.12269 -0.00008 0.00000 0.00215 0.00215 2.12484 R13 2.11832 0.00007 0.00000 -0.00167 -0.00167 2.11664 R14 2.11903 0.00019 0.00000 -0.00127 -0.00127 2.11776 R15 2.12173 0.00019 0.00000 0.00243 0.00243 2.12415 R16 3.01725 -0.00122 0.00000 -0.00956 -0.00947 3.00779 R17 2.11323 -0.00019 0.00000 0.00123 0.00123 2.11446 R18 2.12355 0.00006 0.00000 0.00112 0.00112 2.12467 R19 2.05825 0.00022 0.00000 0.00146 0.00146 2.05971 R20 2.57852 -0.00835 0.00000 -0.00750 -0.00727 2.57125 R21 2.81197 0.00501 0.00000 0.00089 0.00088 2.81285 R22 2.05700 0.00059 0.00000 0.00129 0.00129 2.05830 R23 2.81153 0.00450 0.00000 -0.00075 -0.00070 2.81083 R24 2.66132 0.00141 0.00000 0.00362 0.00357 2.66489 R25 2.30222 0.00129 0.00000 0.00037 0.00037 2.30259 R26 2.66257 0.00101 0.00000 0.00191 0.00182 2.66439 R27 2.30196 0.00151 0.00000 0.00060 0.00060 2.30256 A1 1.94259 -0.00122 0.00000 0.01415 0.01098 1.95358 A2 1.93413 0.00035 0.00000 -0.00374 -0.00317 1.93096 A3 1.97272 0.00035 0.00000 -0.00798 -0.00693 1.96579 A4 1.82206 0.00011 0.00000 -0.00392 -0.00294 1.81912 A5 1.89688 0.00034 0.00000 0.00092 0.00202 1.89890 A6 1.88855 0.00007 0.00000 0.00069 0.00019 1.88874 A7 2.06509 0.00082 0.00000 0.00941 0.00872 2.07380 A8 2.13066 -0.00143 0.00000 -0.01403 -0.01311 2.11755 A9 1.82229 -0.00014 0.00000 -0.04662 -0.04635 1.77594 A10 2.07991 0.00059 0.00000 0.00715 0.00666 2.08657 A11 1.79656 -0.00081 0.00000 0.03394 0.03348 1.83004 A12 0.97895 0.00048 0.00000 0.02882 0.02905 1.00801 A13 2.06906 0.00078 0.00000 0.00501 0.00406 2.07313 A14 2.12891 -0.00142 0.00000 -0.00235 -0.00222 2.12670 A15 1.68292 -0.00108 0.00000 0.01489 0.01471 1.69763 A16 2.08487 0.00062 0.00000 -0.00223 -0.00155 2.08332 A17 1.94458 0.00028 0.00000 -0.01931 -0.01924 1.92534 A18 1.06545 -0.00034 0.00000 0.01594 0.01626 1.08170 A19 1.94686 0.00072 0.00000 0.01540 0.01194 1.95880 A20 1.82003 -0.00095 0.00000 -0.00745 -0.00635 1.81368 A21 1.90954 0.00022 0.00000 -0.00138 -0.00028 1.90926 A22 1.95833 -0.00013 0.00000 -0.01426 -0.01323 1.94510 A23 1.94508 -0.00019 0.00000 0.00302 0.00381 1.94889 A24 1.87870 0.00029 0.00000 0.00382 0.00329 1.88200 A25 1.94643 0.00044 0.00000 0.00443 0.00534 1.95177 A26 1.96195 -0.00018 0.00000 -0.01569 -0.01466 1.94729 A27 1.94403 -0.00038 0.00000 0.01397 0.01029 1.95432 A28 1.88366 0.00004 0.00000 0.00284 0.00228 1.88594 A29 1.91504 -0.00007 0.00000 -0.00554 -0.00424 1.91080 A30 1.80693 0.00015 0.00000 -0.00074 0.00034 1.80727 A31 1.94364 -0.00016 0.00000 0.01764 0.01451 1.95815 A32 1.96858 0.00017 0.00000 -0.01083 -0.00988 1.95870 A33 1.93822 0.00002 0.00000 -0.00358 -0.00302 1.93520 A34 1.89499 -0.00009 0.00000 0.00494 0.00615 1.90114 A35 1.81319 0.00001 0.00000 -0.00552 -0.00466 1.80853 A36 1.89813 0.00004 0.00000 -0.00229 -0.00279 1.89533 A37 1.36358 0.00021 0.00000 0.00609 0.00650 1.37008 A38 1.83822 0.00037 0.00000 0.01093 0.01030 1.84853 A39 1.59023 -0.00067 0.00000 -0.00085 -0.00071 1.58951 A40 2.27259 -0.00107 0.00000 -0.00871 -0.00882 2.26377 A41 2.13072 -0.00037 0.00000 0.00497 0.00490 2.13563 A42 1.87829 0.00143 0.00000 0.00274 0.00277 1.88106 A43 1.78113 0.00065 0.00000 0.00053 -0.00038 1.78076 A44 1.42047 -0.00038 0.00000 -0.01581 -0.01556 1.40492 A45 1.56466 0.00002 0.00000 0.03397 0.03428 1.59894 A46 2.26883 -0.00043 0.00000 -0.00720 -0.00714 2.26169 A47 1.88143 0.00072 0.00000 0.00198 0.00180 1.88323 A48 2.13220 -0.00031 0.00000 0.00467 0.00469 2.13689 A49 1.89504 -0.00029 0.00000 -0.00221 -0.00208 1.89296 A50 2.35299 -0.00006 0.00000 0.00190 0.00183 2.35482 A51 2.03514 0.00035 0.00000 0.00032 0.00025 2.03540 A52 1.89643 -0.00083 0.00000 -0.00293 -0.00290 1.89353 A53 2.35257 0.00015 0.00000 0.00132 0.00130 2.35387 A54 2.03418 0.00069 0.00000 0.00161 0.00159 2.03578 A55 1.87346 -0.00103 0.00000 0.00047 0.00045 1.87390 D1 -0.98015 0.00044 0.00000 0.07305 0.07367 -0.90648 D2 2.02866 0.00036 0.00000 0.09588 0.09583 2.12449 D3 1.00327 -0.00024 0.00000 0.08759 0.08717 1.09043 D4 1.03930 0.00006 0.00000 0.07453 0.07477 1.11407 D5 -2.23508 -0.00003 0.00000 0.09736 0.09693 -2.13815 D6 3.02272 -0.00063 0.00000 0.08906 0.08827 3.11098 D7 -3.12060 0.00066 0.00000 0.06702 0.06785 -3.05274 D8 -0.11179 0.00057 0.00000 0.08985 0.09001 -0.02178 D9 -1.13719 -0.00003 0.00000 0.08156 0.08135 -1.05583 D10 0.32088 0.00025 0.00000 -0.13629 -0.13668 0.18420 D11 2.43824 -0.00010 0.00000 -0.14975 -0.15015 2.28809 D12 -1.83933 -0.00015 0.00000 -0.14976 -0.14970 -1.98903 D13 -1.76649 0.00040 0.00000 -0.13681 -0.13682 -1.90332 D14 0.35087 0.00004 0.00000 -0.15027 -0.15030 0.20057 D15 2.35648 -0.00001 0.00000 -0.15028 -0.14985 2.20663 D16 2.50439 0.00011 0.00000 -0.13607 -0.13648 2.36792 D17 -1.66143 -0.00024 0.00000 -0.14953 -0.14995 -1.81138 D18 0.34418 -0.00029 0.00000 -0.14953 -0.14950 0.19468 D19 2.79257 0.00004 0.00000 0.07875 0.07816 2.87073 D20 -1.37236 0.00027 0.00000 0.07443 0.07451 -1.29784 D21 0.64655 0.00009 0.00000 0.07260 0.07221 0.71876 D22 -0.22019 0.00028 0.00000 0.05826 0.05796 -0.16223 D23 1.89807 0.00052 0.00000 0.05394 0.05430 1.95237 D24 -2.36621 0.00034 0.00000 0.05211 0.05200 -2.31421 D25 0.79513 0.00037 0.00000 0.10825 0.10801 0.90314 D26 2.91339 0.00060 0.00000 0.10393 0.10436 3.01775 D27 -1.35089 0.00042 0.00000 0.10211 0.10206 -1.24883 D28 -1.11491 -0.00067 0.00000 0.01712 0.01748 -1.09744 D29 1.14047 -0.00118 0.00000 0.00734 0.00792 1.14839 D30 -3.00222 -0.00146 0.00000 0.00749 0.00783 -2.99439 D31 1.05217 -0.00019 0.00000 0.02248 0.02112 1.07329 D32 -2.97563 -0.00069 0.00000 0.01270 0.01156 -2.96406 D33 -0.83513 -0.00098 0.00000 0.01286 0.01147 -0.82366 D34 3.08770 0.00101 0.00000 0.00720 0.00754 3.09524 D35 -0.94010 0.00050 0.00000 -0.00258 -0.00202 -0.94212 D36 1.20040 0.00022 0.00000 -0.00243 -0.00211 1.19829 D37 0.62439 -0.00023 0.00000 0.06654 0.06623 0.69061 D38 -1.41050 0.00057 0.00000 0.07506 0.07506 -1.33544 D39 2.76436 0.00043 0.00000 0.07800 0.07739 2.84175 D40 -2.48912 0.00062 0.00000 0.04823 0.04837 -2.44075 D41 1.75919 0.00143 0.00000 0.05675 0.05720 1.81638 D42 -0.34914 0.00129 0.00000 0.05969 0.05953 -0.28961 D43 -1.44658 -0.00016 0.00000 0.07772 0.07783 -1.36875 D44 2.80173 0.00064 0.00000 0.08624 0.08666 2.88839 D45 0.69340 0.00050 0.00000 0.08918 0.08899 0.78239 D46 -0.95509 0.00044 0.00000 0.07717 0.07783 -0.87726 D47 -3.09082 0.00056 0.00000 0.06546 0.06622 -3.02460 D48 1.05657 0.00037 0.00000 0.07892 0.07906 1.13563 D49 2.15914 -0.00043 0.00000 0.09500 0.09522 2.25436 D50 0.02341 -0.00031 0.00000 0.08329 0.08361 0.10702 D51 -2.11239 -0.00050 0.00000 0.09675 0.09645 -2.01594 D52 0.97351 -0.00028 0.00000 0.08556 0.08535 1.05887 D53 -1.16222 -0.00016 0.00000 0.07385 0.07374 -1.08848 D54 2.98517 -0.00035 0.00000 0.08730 0.08658 3.07175 D55 -1.15513 0.00099 0.00000 0.04415 0.04338 -1.11174 D56 1.09261 -0.00010 0.00000 0.03568 0.03504 1.12765 D57 2.98831 0.00123 0.00000 0.03952 0.03890 3.02720 D58 2.96196 0.00058 0.00000 0.03797 0.03854 3.00050 D59 -1.07348 -0.00051 0.00000 0.02950 0.03019 -1.04329 D60 0.82221 0.00082 0.00000 0.03334 0.03405 0.85626 D61 0.99417 0.00004 0.00000 0.02906 0.02911 1.02328 D62 -3.04128 -0.00105 0.00000 0.02059 0.02077 -3.02051 D63 -1.14558 0.00029 0.00000 0.02443 0.02463 -1.12096 D64 0.29964 0.00016 0.00000 -0.13654 -0.13695 0.16269 D65 2.47725 0.00020 0.00000 -0.13479 -0.13512 2.34213 D66 -1.78789 0.00021 0.00000 -0.13796 -0.13794 -1.92583 D67 -1.86426 -0.00008 0.00000 -0.14798 -0.14797 -2.01223 D68 0.31336 -0.00005 0.00000 -0.14623 -0.14614 0.16722 D69 2.33141 -0.00003 0.00000 -0.14941 -0.14896 2.18244 D70 2.41186 -0.00017 0.00000 -0.14846 -0.14893 2.26293 D71 -1.69371 -0.00013 0.00000 -0.14672 -0.14710 -1.84081 D72 0.32433 -0.00011 0.00000 -0.14989 -0.14992 0.17441 D73 0.03770 -0.00043 0.00000 -0.03470 -0.03480 0.00290 D74 -1.51232 -0.00039 0.00000 -0.01287 -0.01270 -1.52502 D75 1.67048 -0.00002 0.00000 0.00249 0.00245 1.67293 D76 1.56076 -0.00009 0.00000 -0.01953 -0.01981 1.54095 D77 0.01075 -0.00005 0.00000 0.00231 0.00229 0.01303 D78 -3.08964 0.00032 0.00000 0.01766 0.01744 -3.07220 D79 -1.64146 -0.00027 0.00000 -0.03844 -0.03852 -1.67998 D80 3.09171 -0.00023 0.00000 -0.01661 -0.01642 3.07529 D81 -0.00868 0.00014 0.00000 -0.00125 -0.00127 -0.00995 D82 -1.85833 -0.00030 0.00000 -0.00766 -0.00713 -1.86545 D83 1.27959 -0.00013 0.00000 -0.00549 -0.00504 1.27456 D84 3.08684 -0.00017 0.00000 -0.01371 -0.01377 3.07307 D85 -0.05843 0.00000 0.00000 -0.01154 -0.01168 -0.07011 D86 -0.00011 0.00003 0.00000 0.00390 0.00383 0.00372 D87 3.13781 0.00020 0.00000 0.00607 0.00593 -3.13945 D88 1.80461 0.00048 0.00000 0.00998 0.00944 1.81405 D89 -1.33312 0.00046 0.00000 0.00774 0.00727 -1.32585 D90 0.01475 -0.00026 0.00000 -0.00184 -0.00173 0.01302 D91 -3.12299 -0.00028 0.00000 -0.00408 -0.00389 -3.12688 D92 -3.08955 0.00008 0.00000 0.01240 0.01244 -3.07712 D93 0.05590 0.00007 0.00000 0.01016 0.01027 0.06617 D94 -0.01456 0.00030 0.00000 0.00425 0.00411 -0.01045 D95 3.12398 0.00031 0.00000 0.00604 0.00582 3.12980 D96 0.00932 -0.00020 0.00000 -0.00499 -0.00485 0.00447 D97 -3.12936 -0.00033 0.00000 -0.00671 -0.00651 -3.13586 Item Value Threshold Converged? Maximum Force 0.008349 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.308981 0.001800 NO RMS Displacement 0.069556 0.001200 NO Predicted change in Energy=-6.958209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.948186 -2.301364 -2.956382 2 6 0 3.383832 -2.358837 -3.047091 3 6 0 2.459655 0.159257 -3.070251 4 6 0 1.421209 -0.808455 -2.826024 5 1 0 1.475552 -2.679609 -3.904615 6 1 0 1.546598 -2.901179 -2.102177 7 1 0 0.606479 -0.740889 -3.598010 8 1 0 0.952067 -0.666257 -1.818917 9 6 0 4.047435 -1.549286 -4.026879 10 1 0 5.145916 -1.463859 -3.822076 11 1 0 3.917517 -1.965004 -5.063121 12 6 0 3.411304 -0.093693 -4.126588 13 1 0 4.235936 0.662412 -4.143338 14 1 0 2.904940 -0.094225 -5.130433 15 1 0 2.550965 1.071742 -2.472723 16 1 0 3.978361 -2.924616 -2.321030 17 6 0 3.659522 -0.016828 -0.671393 18 1 0 2.677426 0.367047 -0.395484 19 6 0 4.151502 -1.282955 -0.592395 20 1 0 3.667791 -2.195152 -0.245573 21 6 0 5.579252 -1.245422 -1.007809 22 6 0 4.763195 0.871978 -1.126972 23 8 0 5.919047 0.087552 -1.318264 24 8 0 6.462014 -2.076426 -1.129684 25 8 0 4.867830 2.064097 -1.356212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439657 0.000000 3 C 2.515795 2.682431 0.000000 4 C 1.588545 2.510865 1.440307 0.000000 5 H 1.124988 2.116548 3.118299 2.160447 0.000000 6 H 1.118355 2.135985 3.337231 2.217921 1.817395 7 H 2.155678 3.261129 2.126748 1.124417 2.146609 8 H 2.227029 3.207292 2.126060 1.120080 2.945804 9 C 2.473546 1.433780 2.520973 2.981266 2.811967 10 H 3.417063 2.122858 3.227343 3.910897 3.867355 11 H 2.903404 2.122333 3.257205 3.545950 2.795709 12 C 2.895498 2.509371 1.444115 2.482505 3.237803 13 H 3.927676 3.325024 2.135382 3.438234 4.341177 14 H 3.242428 3.114180 2.122942 2.832293 3.198436 15 H 3.460508 3.576652 1.094534 2.221782 4.156858 16 H 2.216693 1.095781 3.518249 3.357408 2.971839 17 C 3.656358 3.347380 2.687974 3.206112 4.723754 18 H 3.769670 3.867877 2.691649 2.977820 4.800064 19 C 3.388244 2.787897 3.328977 3.559319 4.481312 20 H 3.211979 2.820626 3.870613 3.691719 4.292925 21 C 4.254009 3.196597 3.994831 4.559185 5.223862 22 C 4.619645 4.003456 3.096869 4.108467 5.580114 23 O 4.915088 3.924407 3.878400 4.827703 5.838753 24 O 4.874635 3.637500 4.978248 5.467635 5.738369 25 O 5.490184 4.962224 3.516483 4.721345 6.364327 6 7 8 9 10 6 H 0.000000 7 H 2.790734 0.000000 8 H 2.329932 1.813884 0.000000 9 C 3.433115 3.560564 3.903350 0.000000 10 H 4.240169 4.602106 4.715632 1.120671 0.000000 11 H 3.907029 3.822039 4.583176 1.124054 1.816674 12 C 3.931584 2.926654 3.420676 1.591652 2.231358 13 H 4.908978 3.929325 4.236991 2.222770 2.335016 14 H 4.346772 2.837150 3.886782 2.154142 2.934223 15 H 4.114628 2.886682 2.450424 3.394792 3.870890 16 H 2.441704 4.215321 3.809300 2.192311 2.397944 17 C 3.851113 4.290737 3.011458 3.709204 3.772276 18 H 3.856537 3.971463 2.463887 4.328544 4.602955 19 C 3.418131 4.679182 3.481531 3.446367 3.384143 20 H 2.906013 4.767111 3.491145 3.854809 3.938403 21 C 4.494605 5.629580 4.733304 3.399056 2.855800 22 C 5.053141 5.097613 4.167691 3.845035 3.586947 23 O 5.354002 5.840114 5.048739 3.676787 3.045272 24 O 5.078117 6.493349 5.729148 3.808124 3.058812 25 O 6.020051 5.572497 4.796053 4.567499 4.313269 11 12 13 14 15 11 H 0.000000 12 C 2.152940 0.000000 13 H 2.801911 1.118925 0.000000 14 H 2.128299 1.124326 1.821649 0.000000 15 H 4.218940 2.198565 2.407827 2.923730 0.000000 16 H 2.905791 3.405249 4.031616 4.129902 4.246334 17 C 4.811364 3.464952 3.584415 4.523099 2.378797 18 H 5.363126 3.830404 4.069718 4.762801 2.197160 19 C 4.528502 3.801678 4.049788 4.853945 3.412030 20 H 4.829503 4.420882 4.866317 5.371936 4.108540 21 C 4.441252 3.969038 3.908437 5.047101 4.084819 22 C 4.925130 3.428968 3.069264 4.518225 2.597097 23 O 4.716255 3.769390 3.338319 4.863179 3.693965 24 O 4.686023 4.713756 4.640988 5.708580 5.197213 25 O 5.556791 3.801646 3.183094 4.770328 2.756670 16 17 18 19 20 16 H 0.000000 17 C 3.358302 0.000000 18 H 4.029294 1.089954 0.000000 19 C 2.390232 1.360647 2.221302 0.000000 20 H 2.221732 2.219569 2.751030 1.089205 0.000000 21 C 2.665913 2.303906 3.375736 1.487429 2.266423 22 C 4.056583 1.488497 2.267259 2.302971 3.374028 23 O 3.720881 2.352614 3.381974 2.351465 3.380763 24 O 2.882232 3.507982 4.564287 2.501348 2.933160 25 O 5.158419 2.501847 2.932720 3.507035 4.562326 21 22 23 24 25 21 C 0.000000 22 C 2.272341 0.000000 23 O 1.410200 1.409933 0.000000 24 O 1.218478 3.402805 2.239012 0.000000 25 O 3.403002 1.218461 2.239024 4.442597 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.490951 0.817530 -0.704319 2 6 0 -1.455732 1.359471 0.136654 3 6 0 -1.432937 -1.322451 0.089603 4 6 0 -2.379680 -0.761333 -0.839541 5 1 0 -3.503777 0.984933 -0.244147 6 1 0 -2.493378 1.267637 -1.728094 7 1 0 -3.423471 -1.124690 -0.632698 8 1 0 -2.127450 -1.027099 -1.897996 9 6 0 -1.260881 0.798348 1.441606 10 1 0 -0.275033 1.099100 1.881556 11 1 0 -2.071225 1.115585 2.153084 12 6 0 -1.374965 -0.789170 1.430394 13 1 0 -0.526402 -1.218204 2.020194 14 1 0 -2.333279 -0.989673 1.983152 15 1 0 -0.753650 -2.131787 -0.195963 16 1 0 -0.754922 2.114346 -0.237198 17 6 0 0.796726 -0.680182 -1.267342 18 1 0 0.311879 -1.368630 -1.959412 19 6 0 0.844416 0.679523 -1.284389 20 1 0 0.398724 1.380874 -1.988543 21 6 0 1.717711 1.120457 -0.163953 22 6 0 1.650448 -1.150786 -0.142481 23 8 0 2.198097 -0.024331 0.504891 24 8 0 2.080954 2.199305 0.270595 25 8 0 1.954330 -2.241328 0.308098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1543210 0.7087602 0.5829869 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.3965555712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007820 -0.000680 -0.003479 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.665072983389E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9999 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 0.000115774 -0.001372285 0.000231373 2 6 -0.002947576 -0.001862489 0.002564662 3 6 0.002402202 -0.000080388 -0.008325725 4 6 0.000876751 0.000029040 0.002021711 5 1 0.000038404 0.000065268 0.000086097 6 1 0.000099927 0.000108256 0.000101290 7 1 0.000472072 -0.000545627 -0.000406666 8 1 -0.000582973 0.000522353 -0.000224146 9 6 0.002580455 0.003844211 -0.003016088 10 1 0.000207499 -0.000030053 -0.000289475 11 1 -0.000008492 -0.000145183 -0.000241089 12 6 -0.002987050 0.000394375 0.003162467 13 1 -0.000088389 -0.000112671 -0.000184025 14 1 -0.000239658 0.000325514 0.000154079 15 1 0.000322586 -0.001110521 0.002049891 16 1 -0.000823610 0.000001843 0.000813836 17 6 -0.000495313 -0.005720275 0.002942521 18 1 -0.000077651 -0.000440135 0.000087761 19 6 -0.005380096 0.003700328 0.000682202 20 1 -0.000197705 -0.000214470 -0.000018039 21 6 0.003391140 -0.000447987 -0.000625470 22 6 0.002510370 0.002615600 -0.001227884 23 8 0.000481703 0.000184512 -0.000173907 24 8 0.000311563 -0.000387739 -0.000126869 25 8 0.000018068 0.000678523 -0.000038505 ------------------------------------------------------------------- Cartesian Forces: Max 0.008325725 RMS 0.001903533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004928879 RMS 0.000794312 Search for a saddle point. Step number 26 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01090 0.00018 0.00271 0.00405 0.00807 Eigenvalues --- 0.01119 0.01289 0.01360 0.01647 0.01938 Eigenvalues --- 0.02085 0.02404 0.02719 0.02982 0.03160 Eigenvalues --- 0.03481 0.03534 0.03597 0.03656 0.03769 Eigenvalues --- 0.03861 0.03887 0.03983 0.04248 0.04298 Eigenvalues --- 0.04516 0.05109 0.05505 0.05597 0.06317 Eigenvalues --- 0.06801 0.06900 0.07236 0.08105 0.08361 Eigenvalues --- 0.08760 0.09318 0.10932 0.11572 0.14503 Eigenvalues --- 0.17410 0.18914 0.21422 0.26057 0.29398 Eigenvalues --- 0.30579 0.31900 0.32196 0.32298 0.32564 Eigenvalues --- 0.32618 0.32747 0.33547 0.33693 0.34234 Eigenvalues --- 0.34409 0.34829 0.37185 0.39517 0.41072 Eigenvalues --- 0.45356 0.45689 0.55179 0.56987 0.63137 Eigenvalues --- 1.07908 1.19596 1.43444 1.50433 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D42 1 -0.55016 -0.38541 -0.22798 -0.22778 -0.21114 A18 D51 D49 D50 A12 1 0.20244 0.19400 0.18692 0.17589 0.16017 RFO step: Lambda0=5.852489462D-04 Lambda=-4.21899517D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02434297 RMS(Int)= 0.00022556 Iteration 2 RMS(Cart)= 0.00023614 RMS(Int)= 0.00010228 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72056 -0.00113 0.00000 0.00145 0.00150 2.72206 R2 3.00191 -0.00050 0.00000 -0.00278 -0.00286 2.99905 R3 2.12592 -0.00011 0.00000 -0.00022 -0.00022 2.12570 R4 2.11338 -0.00002 0.00000 0.00011 0.00011 2.11350 R5 2.70945 0.00493 0.00000 0.00482 0.00474 2.71419 R6 2.07073 0.00009 0.00000 -0.00056 -0.00056 2.07017 R7 5.26836 -0.00003 0.00000 -0.12457 -0.12449 5.14387 R8 2.72179 0.00023 0.00000 0.00325 0.00313 2.72491 R9 2.72898 -0.00407 0.00000 -0.00362 -0.00361 2.72537 R10 2.06837 0.00022 0.00000 0.00060 0.00060 2.06897 R11 5.07954 0.00166 0.00000 -0.11966 -0.11965 4.95989 R12 2.12484 -0.00010 0.00000 0.00119 0.00119 2.12603 R13 2.11664 0.00011 0.00000 -0.00039 -0.00039 2.11625 R14 2.11776 0.00015 0.00000 0.00069 0.00069 2.11845 R15 2.12415 0.00028 0.00000 0.00100 0.00100 2.12515 R16 3.00779 -0.00044 0.00000 -0.00853 -0.00861 2.99917 R17 2.11446 -0.00014 0.00000 0.00089 0.00089 2.11535 R18 2.12467 -0.00003 0.00000 0.00123 0.00123 2.12590 R19 2.05971 -0.00006 0.00000 -0.00030 -0.00030 2.05941 R20 2.57125 -0.00355 0.00000 -0.00626 -0.00607 2.56518 R21 2.81285 0.00423 0.00000 0.00157 0.00155 2.81440 R22 2.05830 0.00026 0.00000 0.00100 0.00100 2.05930 R23 2.81083 0.00397 0.00000 -0.00038 -0.00035 2.81049 R24 2.66489 0.00062 0.00000 0.00118 0.00118 2.66607 R25 2.30259 0.00050 0.00000 0.00053 0.00053 2.30312 R26 2.66439 0.00047 0.00000 0.00189 0.00185 2.66624 R27 2.30256 0.00067 0.00000 0.00060 0.00060 2.30316 A1 1.95358 -0.00099 0.00000 -0.00238 -0.00238 1.95119 A2 1.93096 0.00046 0.00000 -0.00081 -0.00082 1.93014 A3 1.96579 0.00005 0.00000 -0.00171 -0.00170 1.96409 A4 1.81912 0.00009 0.00000 0.00347 0.00359 1.82271 A5 1.89890 0.00052 0.00000 0.00035 0.00023 1.89913 A6 1.88874 -0.00009 0.00000 0.00160 0.00159 1.89033 A7 2.07380 0.00017 0.00000 0.00274 0.00277 2.07657 A8 2.11755 -0.00061 0.00000 -0.00780 -0.00807 2.10947 A9 1.77594 0.00016 0.00000 -0.01215 -0.01214 1.76380 A10 2.08657 0.00043 0.00000 0.00856 0.00822 2.09479 A11 1.83004 -0.00024 0.00000 0.00356 0.00346 1.83349 A12 1.00801 -0.00017 0.00000 0.03916 0.03923 1.04723 A13 2.07313 0.00094 0.00000 0.00249 0.00257 2.07569 A14 2.12670 -0.00121 0.00000 -0.01051 -0.01052 2.11618 A15 1.69763 -0.00106 0.00000 -0.02193 -0.02199 1.67564 A16 2.08332 0.00026 0.00000 0.00831 0.00778 2.09110 A17 1.92534 0.00074 0.00000 0.00906 0.00896 1.93431 A18 1.08170 -0.00041 0.00000 0.04009 0.04012 1.12182 A19 1.95880 0.00058 0.00000 0.00239 0.00228 1.96108 A20 1.81368 -0.00026 0.00000 -0.00403 -0.00391 1.80977 A21 1.90926 -0.00012 0.00000 0.00636 0.00629 1.91555 A22 1.94510 -0.00032 0.00000 -0.00538 -0.00535 1.93974 A23 1.94889 -0.00001 0.00000 0.00131 0.00130 1.95019 A24 1.88200 0.00010 0.00000 -0.00096 -0.00097 1.88102 A25 1.95177 0.00058 0.00000 -0.00174 -0.00174 1.95003 A26 1.94729 0.00008 0.00000 -0.00584 -0.00580 1.94149 A27 1.95432 -0.00110 0.00000 0.00174 0.00164 1.95596 A28 1.88594 -0.00026 0.00000 -0.00135 -0.00139 1.88456 A29 1.91080 0.00013 0.00000 0.00178 0.00182 1.91262 A30 1.80727 0.00058 0.00000 0.00591 0.00594 1.81321 A31 1.95815 0.00044 0.00000 0.00100 0.00099 1.95913 A32 1.95870 -0.00003 0.00000 -0.00056 -0.00053 1.95817 A33 1.93520 -0.00036 0.00000 -0.00380 -0.00383 1.93136 A34 1.90114 -0.00035 0.00000 0.00069 0.00065 1.90179 A35 1.80853 0.00029 0.00000 0.00668 0.00674 1.81527 A36 1.89533 0.00001 0.00000 -0.00362 -0.00363 1.89170 A37 1.37008 0.00022 0.00000 0.01168 0.01187 1.38195 A38 1.84853 0.00010 0.00000 0.00881 0.00887 1.85740 A39 1.58951 -0.00039 0.00000 -0.00366 -0.00385 1.58567 A40 2.26377 -0.00049 0.00000 -0.00803 -0.00822 2.25555 A41 2.13563 -0.00002 0.00000 0.00610 0.00605 2.14167 A42 1.88106 0.00050 0.00000 0.00054 0.00059 1.88165 A43 1.78076 0.00018 0.00000 0.00393 0.00387 1.78463 A44 1.40492 -0.00035 0.00000 -0.00040 -0.00049 1.40442 A45 1.59894 0.00021 0.00000 0.01455 0.01468 1.61363 A46 2.26169 0.00006 0.00000 -0.00137 -0.00133 2.26035 A47 1.88323 0.00010 0.00000 0.00238 0.00224 1.88547 A48 2.13689 -0.00016 0.00000 -0.00199 -0.00207 2.13482 A49 1.89296 -0.00004 0.00000 -0.00132 -0.00125 1.89171 A50 2.35482 -0.00003 0.00000 0.00050 0.00046 2.35529 A51 2.03540 0.00007 0.00000 0.00081 0.00077 2.03617 A52 1.89353 -0.00036 0.00000 -0.00127 -0.00128 1.89226 A53 2.35387 0.00011 0.00000 0.00036 0.00036 2.35423 A54 2.03578 0.00025 0.00000 0.00091 0.00092 2.03669 A55 1.87390 -0.00020 0.00000 -0.00035 -0.00034 1.87356 D1 -0.90648 0.00031 0.00000 0.00754 0.00745 -0.89903 D2 2.12449 0.00017 0.00000 0.04470 0.04444 2.16892 D3 1.09043 0.00020 0.00000 0.00478 0.00456 1.09499 D4 1.11407 0.00010 0.00000 0.00988 0.00993 1.12400 D5 -2.13815 -0.00004 0.00000 0.04703 0.04692 -2.09123 D6 3.11098 -0.00001 0.00000 0.00711 0.00704 3.11802 D7 -3.05274 0.00034 0.00000 0.01017 0.01021 -3.04253 D8 -0.02178 0.00020 0.00000 0.04732 0.04720 0.02542 D9 -1.05583 0.00023 0.00000 0.00740 0.00732 -1.04851 D10 0.18420 0.00044 0.00000 -0.00436 -0.00437 0.17983 D11 2.28809 0.00020 0.00000 -0.01208 -0.01203 2.27606 D12 -1.98903 0.00012 0.00000 -0.01244 -0.01238 -2.00141 D13 -1.90332 0.00035 0.00000 -0.00426 -0.00433 -1.90764 D14 0.20057 0.00011 0.00000 -0.01198 -0.01198 0.18859 D15 2.20663 0.00004 0.00000 -0.01233 -0.01233 2.19430 D16 2.36792 0.00019 0.00000 -0.00797 -0.00804 2.35988 D17 -1.81138 -0.00005 0.00000 -0.01568 -0.01570 -1.82708 D18 0.19468 -0.00013 0.00000 -0.01604 -0.01605 0.17863 D19 2.87073 0.00004 0.00000 0.00117 0.00119 2.87193 D20 -1.29784 0.00017 0.00000 -0.00592 -0.00587 -1.30371 D21 0.71876 0.00025 0.00000 -0.00117 -0.00112 0.71764 D22 -0.16223 0.00025 0.00000 -0.03426 -0.03443 -0.19666 D23 1.95237 0.00037 0.00000 -0.04135 -0.04149 1.91088 D24 -2.31421 0.00045 0.00000 -0.03659 -0.03674 -2.35095 D25 0.90314 -0.00007 0.00000 0.01245 0.01254 0.91568 D26 3.01775 0.00005 0.00000 0.00536 0.00547 3.02322 D27 -1.24883 0.00013 0.00000 0.01012 0.01023 -1.23861 D28 -1.09744 -0.00045 0.00000 0.01425 0.01412 -1.08332 D29 1.14839 -0.00044 0.00000 0.01261 0.01252 1.16091 D30 -2.99439 -0.00062 0.00000 0.00799 0.00787 -2.98652 D31 1.07329 -0.00030 0.00000 0.01323 0.01309 1.08639 D32 -2.96406 -0.00029 0.00000 0.01160 0.01149 -2.95257 D33 -0.82366 -0.00046 0.00000 0.00698 0.00684 -0.81682 D34 3.09524 0.00035 0.00000 0.02088 0.02090 3.11614 D35 -0.94212 0.00036 0.00000 0.01925 0.01930 -0.92281 D36 1.19829 0.00018 0.00000 0.01463 0.01465 1.21294 D37 0.69061 0.00040 0.00000 -0.00144 -0.00138 0.68924 D38 -1.33544 0.00057 0.00000 0.00558 0.00553 -1.32991 D39 2.84175 0.00067 0.00000 0.00965 0.00958 2.85134 D40 -2.44075 0.00075 0.00000 -0.03433 -0.03410 -2.47484 D41 1.81638 0.00092 0.00000 -0.02731 -0.02719 1.78920 D42 -0.28961 0.00102 0.00000 -0.02324 -0.02313 -0.31274 D43 -1.36875 -0.00018 0.00000 0.00153 0.00169 -1.36706 D44 2.88839 -0.00002 0.00000 0.00855 0.00859 2.89698 D45 0.78239 0.00009 0.00000 0.01262 0.01265 0.79504 D46 -0.87726 -0.00007 0.00000 0.00618 0.00609 -0.87117 D47 -3.02460 0.00008 0.00000 0.00493 0.00490 -3.01971 D48 1.13563 0.00034 0.00000 0.01269 0.01265 1.14827 D49 2.25436 -0.00042 0.00000 0.03813 0.03822 2.29258 D50 0.10702 -0.00027 0.00000 0.03688 0.03703 0.14404 D51 -2.01594 -0.00001 0.00000 0.04464 0.04478 -1.97116 D52 1.05887 -0.00032 0.00000 -0.01403 -0.01425 1.04462 D53 -1.08848 -0.00017 0.00000 -0.01528 -0.01545 -1.10392 D54 3.07175 0.00009 0.00000 -0.00751 -0.00769 3.06405 D55 -1.11174 0.00065 0.00000 0.03035 0.03032 -1.08142 D56 1.12765 0.00019 0.00000 0.02406 0.02409 1.15174 D57 3.02720 0.00060 0.00000 0.02453 0.02455 3.05175 D58 3.00050 -0.00016 0.00000 0.03556 0.03557 3.03607 D59 -1.04329 -0.00063 0.00000 0.02927 0.02934 -1.01395 D60 0.85626 -0.00021 0.00000 0.02973 0.02979 0.88606 D61 1.02328 -0.00008 0.00000 0.02287 0.02268 1.04596 D62 -3.02051 -0.00054 0.00000 0.01658 0.01645 -3.00406 D63 -1.12096 -0.00013 0.00000 0.01705 0.01690 -1.10405 D64 0.16269 0.00012 0.00000 -0.00356 -0.00360 0.15908 D65 2.34213 0.00013 0.00000 -0.00307 -0.00312 2.33902 D66 -1.92583 0.00014 0.00000 -0.00359 -0.00364 -1.92946 D67 -2.01223 0.00004 0.00000 -0.00386 -0.00386 -2.01609 D68 0.16722 0.00006 0.00000 -0.00337 -0.00337 0.16384 D69 2.18244 0.00007 0.00000 -0.00389 -0.00390 2.17855 D70 2.26293 -0.00001 0.00000 -0.00606 -0.00607 2.25686 D71 -1.84081 0.00001 0.00000 -0.00556 -0.00558 -1.84640 D72 0.17441 0.00002 0.00000 -0.00609 -0.00610 0.16831 D73 0.00290 -0.00051 0.00000 -0.01991 -0.02022 -0.01732 D74 -1.52502 -0.00022 0.00000 -0.02236 -0.02249 -1.54751 D75 1.67293 -0.00020 0.00000 -0.00227 -0.00243 1.67050 D76 1.54095 -0.00026 0.00000 0.00074 0.00051 1.54146 D77 0.01303 0.00003 0.00000 -0.00171 -0.00177 0.01126 D78 -3.07220 0.00005 0.00000 0.01838 0.01830 -3.05391 D79 -1.67998 -0.00028 0.00000 -0.01919 -0.01933 -1.69931 D80 3.07529 0.00002 0.00000 -0.02164 -0.02161 3.05368 D81 -0.00995 0.00003 0.00000 -0.00154 -0.00154 -0.01149 D82 -1.86545 -0.00003 0.00000 -0.00814 -0.00814 -1.87359 D83 1.27456 0.00002 0.00000 -0.00865 -0.00863 1.26593 D84 3.07307 -0.00004 0.00000 -0.01891 -0.01903 3.05404 D85 -0.07011 0.00001 0.00000 -0.01943 -0.01952 -0.08963 D86 0.00372 0.00001 0.00000 -0.00001 -0.00001 0.00372 D87 -3.13945 0.00005 0.00000 -0.00053 -0.00050 -3.13995 D88 1.81405 0.00022 0.00000 0.01192 0.01196 1.82601 D89 -1.32585 0.00024 0.00000 0.01571 0.01575 -1.31010 D90 0.01302 -0.00005 0.00000 0.00260 0.00259 0.01561 D91 -3.12688 -0.00003 0.00000 0.00638 0.00638 -3.12050 D92 -3.07712 -0.00004 0.00000 0.02093 0.02089 -3.05623 D93 0.06617 -0.00002 0.00000 0.02472 0.02468 0.09085 D94 -0.01045 0.00006 0.00000 -0.00253 -0.00252 -0.01297 D95 3.12980 0.00004 0.00000 -0.00554 -0.00553 3.12428 D96 0.00447 -0.00003 0.00000 0.00163 0.00162 0.00609 D97 -3.13586 -0.00006 0.00000 0.00204 0.00201 -3.13386 Item Value Threshold Converged? Maximum Force 0.004929 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.084219 0.001800 NO RMS Displacement 0.024319 0.001200 NO Predicted change in Energy= 9.227785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955975 -2.290641 -2.928416 2 6 0 3.391265 -2.355884 -3.031301 3 6 0 2.485065 0.167358 -3.060677 4 6 0 1.441445 -0.794381 -2.805396 5 1 0 1.474040 -2.676449 -3.868751 6 1 0 1.560994 -2.880074 -2.063886 7 1 0 0.629369 -0.727400 -3.581136 8 1 0 0.969479 -0.637740 -1.801988 9 6 0 4.055551 -1.550267 -4.017518 10 1 0 5.156253 -1.474753 -3.818846 11 1 0 3.917484 -1.974054 -5.050002 12 6 0 3.431742 -0.094285 -4.116752 13 1 0 4.261755 0.656543 -4.136207 14 1 0 2.920952 -0.084630 -5.119035 15 1 0 2.556085 1.095024 -2.483541 16 1 0 3.978569 -2.954666 -2.326585 17 6 0 3.630530 -0.039360 -0.708228 18 1 0 2.643515 0.324781 -0.423887 19 6 0 4.135041 -1.297505 -0.636302 20 1 0 3.661660 -2.215460 -0.288747 21 6 0 5.567335 -1.242483 -1.033048 22 6 0 4.729872 0.868328 -1.139054 23 8 0 5.897707 0.098185 -1.322676 24 8 0 6.458582 -2.064463 -1.157145 25 8 0 4.823264 2.064305 -1.354316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440452 0.000000 3 C 2.517774 2.681196 0.000000 4 C 1.587031 2.508211 1.441962 0.000000 5 H 1.124873 2.116562 3.124483 2.161936 0.000000 6 H 1.118415 2.135547 3.336815 2.216809 1.818396 7 H 2.151662 3.253053 2.124870 1.125045 2.143592 8 H 2.230268 3.213764 2.128257 1.119873 2.946596 9 C 2.478410 1.436286 2.516387 2.978952 2.820392 10 H 3.420573 2.124100 3.225926 3.910216 3.873662 11 H 2.906695 2.120815 3.254978 3.544102 2.803414 12 C 2.900691 2.508919 1.442202 2.484164 3.249873 13 H 3.932083 3.324648 2.133705 3.439533 4.353358 14 H 3.255224 3.120645 2.119041 2.836480 3.220915 15 H 3.467099 3.592539 1.094850 2.217175 4.160966 16 H 2.212242 1.095486 3.537863 3.366465 2.954377 17 C 3.577937 3.289407 2.624660 3.124142 4.646891 18 H 3.685893 3.813621 2.646233 2.892936 4.716157 19 C 3.314881 2.722020 3.278085 3.494791 4.408077 20 H 3.143703 2.759427 3.840025 3.644495 4.220737 21 C 4.211054 3.157208 3.949598 4.512758 5.181943 22 C 4.568961 3.970895 3.036965 4.044138 5.533275 23 O 4.880793 3.901808 3.830347 4.780523 5.809468 24 O 4.843761 3.606358 4.938957 5.431528 5.707275 25 O 5.446530 4.939734 3.460817 4.659873 6.325696 6 7 8 9 10 6 H 0.000000 7 H 2.793560 0.000000 8 H 2.333782 1.813582 0.000000 9 C 3.436259 3.550529 3.907059 0.000000 10 H 4.240366 4.594314 4.722011 1.121035 0.000000 11 H 3.910346 3.810960 4.585419 1.124581 1.816479 12 C 3.933773 2.922501 3.422895 1.587095 2.228987 13 H 4.908796 3.926529 4.238258 2.219598 2.333081 14 H 4.358661 2.833662 3.888056 2.156095 2.935900 15 H 4.119189 2.870223 2.446283 3.405738 3.892001 16 H 2.432949 4.213283 3.833793 2.199435 2.409134 17 C 3.767020 4.211171 2.938633 3.662633 3.750217 18 H 3.759326 3.889998 2.372341 4.292299 4.591070 19 C 3.341891 4.613763 3.437280 3.391582 3.347070 20 H 2.829422 4.716878 3.467987 3.808066 3.904364 21 C 4.449168 5.580464 4.700773 3.359656 2.825529 22 C 4.994758 5.032319 4.104665 3.819668 3.585124 23 O 5.312861 5.791167 5.005872 3.656926 3.042163 24 O 5.047154 6.453153 5.708030 3.771033 3.021336 25 O 5.965967 5.508275 4.727908 4.554905 4.325474 11 12 13 14 15 11 H 0.000000 12 C 2.154167 0.000000 13 H 2.805991 1.119394 0.000000 14 H 2.137233 1.124976 1.820176 0.000000 15 H 4.226036 2.201956 2.415137 2.910420 0.000000 16 H 2.895225 3.418405 4.049167 4.141671 4.295124 17 C 4.761973 3.414757 3.554401 4.467748 2.364951 18 H 5.320581 3.799232 4.063261 4.721123 2.200702 19 C 4.470548 3.749120 4.010448 4.799998 3.410219 20 H 4.774231 4.382450 4.838540 5.331114 4.122951 21 C 4.403763 3.922799 3.865286 5.003925 4.078664 22 C 4.902512 3.387986 3.040874 4.474435 2.566006 23 O 4.701959 3.731607 3.302130 4.827715 3.675287 24 O 4.649697 4.669329 4.593988 5.668433 5.193377 25 O 5.548592 3.771855 3.167965 4.733901 2.711965 16 17 18 19 20 16 H 0.000000 17 C 3.352494 0.000000 18 H 4.019627 1.089793 0.000000 19 C 2.372283 1.357436 2.213952 0.000000 20 H 2.190809 2.216381 2.740019 1.089736 0.000000 21 C 2.670017 2.303090 3.372850 1.487246 2.265451 22 C 4.073078 1.489315 2.271518 2.301611 3.372513 23 O 3.743104 2.352988 3.383627 2.350755 3.379625 24 O 2.882797 3.507198 4.560799 2.501668 2.932522 25 O 5.181591 2.503088 2.939889 3.505847 4.560827 21 22 23 24 25 21 C 0.000000 22 C 2.273346 0.000000 23 O 1.410823 1.410912 0.000000 24 O 1.218758 3.404412 2.240319 0.000000 25 O 3.404659 1.218779 2.240771 4.445207 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.467350 0.799568 -0.714377 2 6 0 -1.437955 1.359946 0.123013 3 6 0 -1.395532 -1.320911 0.118666 4 6 0 -2.345732 -0.779202 -0.820974 5 1 0 -3.482780 0.972681 -0.262411 6 1 0 -2.463520 1.232039 -1.745787 7 1 0 -3.387355 -1.142091 -0.599483 8 1 0 -2.099257 -1.069568 -1.874090 9 6 0 -1.237530 0.816472 1.437313 10 1 0 -0.254557 1.134491 1.872454 11 1 0 -2.050945 1.143346 2.141721 12 6 0 -1.337057 -0.767454 1.449159 13 1 0 -0.482496 -1.181224 2.042087 14 1 0 -2.290768 -0.976183 2.008123 15 1 0 -0.738168 -2.152862 -0.154145 16 1 0 -0.769222 2.140965 -0.255000 17 6 0 0.746463 -0.677249 -1.254795 18 1 0 0.254366 -1.357162 -1.949926 19 6 0 0.798075 0.679097 -1.271980 20 1 0 0.352541 1.380968 -1.976539 21 6 0 1.696283 1.119545 -0.171467 22 6 0 1.624838 -1.152577 -0.149997 23 8 0 2.190999 -0.027037 0.485059 24 8 0 2.067021 2.198274 0.257798 25 8 0 1.935124 -2.244838 0.292847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1562322 0.7245378 0.5927509 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.9683015641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003388 -0.003323 -0.000470 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.657106695581E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9999 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 -0.000716522 0.001155960 0.000832886 2 6 -0.001756465 -0.002218977 0.003821466 3 6 0.000064790 0.000718354 -0.002982127 4 6 0.000172956 -0.001841674 0.000022324 5 1 -0.000038604 -0.000055865 0.000104657 6 1 0.000047035 -0.000144563 -0.000035875 7 1 0.000176732 -0.000077664 -0.000159114 8 1 -0.000331612 0.000169700 -0.000195251 9 6 0.001956860 0.003929258 -0.002673607 10 1 0.000101377 -0.000059577 -0.000182742 11 1 0.000058241 -0.000072449 -0.000162261 12 6 -0.000213923 -0.000955029 0.000902618 13 1 -0.000101680 0.000024455 -0.000091154 14 1 -0.000111800 0.000137107 0.000116499 15 1 0.000534550 -0.000234269 0.001075627 16 1 0.000238228 -0.000226322 0.000089992 17 6 -0.002846321 0.001260022 0.001136551 18 1 0.000043474 0.000398222 0.000195556 19 6 -0.002688683 -0.004355219 -0.000043119 20 1 -0.000107644 0.000048551 -0.000025094 21 6 0.002860187 0.000104773 -0.000770847 22 6 0.002216701 0.001777681 -0.000768843 23 8 -0.000124458 0.000317778 -0.000130659 24 8 0.000358871 -0.000135582 -0.000075221 25 8 0.000207711 0.000335330 -0.000002260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004355219 RMS 0.001283256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004314959 RMS 0.000584079 Search for a saddle point. Step number 27 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00997 -0.00079 0.00293 0.00373 0.00826 Eigenvalues --- 0.01126 0.01293 0.01353 0.01618 0.01944 Eigenvalues --- 0.02093 0.02405 0.02725 0.02995 0.03202 Eigenvalues --- 0.03486 0.03560 0.03621 0.03658 0.03804 Eigenvalues --- 0.03869 0.03902 0.04013 0.04261 0.04331 Eigenvalues --- 0.04567 0.05112 0.05522 0.05617 0.06322 Eigenvalues --- 0.06795 0.06903 0.07241 0.08108 0.08364 Eigenvalues --- 0.08754 0.09320 0.10931 0.11575 0.14543 Eigenvalues --- 0.17435 0.18923 0.21448 0.26129 0.29286 Eigenvalues --- 0.30594 0.31906 0.32196 0.32298 0.32557 Eigenvalues --- 0.32613 0.32747 0.33547 0.33696 0.34237 Eigenvalues --- 0.34413 0.34833 0.37141 0.39543 0.41075 Eigenvalues --- 0.45387 0.45734 0.55193 0.56990 0.63156 Eigenvalues --- 1.07909 1.19579 1.43444 1.50400 Eigenvectors required to have negative eigenvalues: R11 R7 A18 D51 D41 1 -0.52076 -0.51759 0.18787 0.18157 -0.18090 D40 D23 D5 D49 A12 1 -0.17371 -0.16988 0.16622 0.16078 0.16010 RFO step: Lambda0=3.987838143D-06 Lambda=-1.26068520D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07482080 RMS(Int)= 0.00319989 Iteration 2 RMS(Cart)= 0.00395635 RMS(Int)= 0.00078957 Iteration 3 RMS(Cart)= 0.00000692 RMS(Int)= 0.00078954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72206 0.00040 0.00000 -0.00434 -0.00387 2.71819 R2 2.99905 -0.00069 0.00000 -0.00198 -0.00110 2.99795 R3 2.12570 -0.00005 0.00000 -0.00131 -0.00131 2.12440 R4 2.11350 0.00003 0.00000 0.00247 0.00247 2.11596 R5 2.71419 0.00431 0.00000 0.03335 0.03299 2.74718 R6 2.07017 0.00031 0.00000 0.00088 0.00088 2.07104 R7 5.14387 -0.00126 0.00000 -0.15172 -0.15196 4.99191 R8 2.72491 0.00113 0.00000 -0.00082 -0.00062 2.72430 R9 2.72537 -0.00079 0.00000 -0.01773 -0.01788 2.70749 R10 2.06897 0.00040 0.00000 0.00385 0.00385 2.07281 R11 4.95989 0.00057 0.00000 0.05653 0.05666 5.01655 R12 2.12603 -0.00002 0.00000 0.00041 0.00041 2.12644 R13 2.11625 -0.00001 0.00000 -0.00107 -0.00107 2.11518 R14 2.11845 0.00006 0.00000 -0.00188 -0.00188 2.11657 R15 2.12515 0.00017 0.00000 -0.00152 -0.00152 2.12363 R16 2.99917 -0.00106 0.00000 0.00073 0.00005 2.99922 R17 2.11535 -0.00006 0.00000 0.00248 0.00248 2.11783 R18 2.12590 -0.00005 0.00000 0.00034 0.00034 2.12624 R19 2.05941 0.00014 0.00000 -0.00335 -0.00335 2.05606 R20 2.56518 0.00285 0.00000 0.01582 0.01534 2.58052 R21 2.81440 0.00303 0.00000 -0.00512 -0.00515 2.80925 R22 2.05930 0.00000 0.00000 -0.00174 -0.00174 2.05757 R23 2.81049 0.00322 0.00000 -0.00007 -0.00021 2.81028 R24 2.66607 0.00077 0.00000 -0.00482 -0.00463 2.66144 R25 2.30312 0.00036 0.00000 -0.00011 -0.00011 2.30301 R26 2.66624 0.00032 0.00000 -0.00362 -0.00336 2.66288 R27 2.30316 0.00035 0.00000 0.00027 0.00027 2.30343 A1 1.95119 -0.00007 0.00000 0.00837 0.00449 1.95568 A2 1.93014 0.00009 0.00000 0.00894 0.00991 1.94004 A3 1.96409 -0.00010 0.00000 -0.01268 -0.01163 1.95246 A4 1.82271 -0.00025 0.00000 0.00024 0.00111 1.82382 A5 1.89913 0.00038 0.00000 0.00291 0.00447 1.90360 A6 1.89033 -0.00005 0.00000 -0.00726 -0.00781 1.88251 A7 2.07657 -0.00036 0.00000 -0.00356 -0.00473 2.07184 A8 2.10947 0.00026 0.00000 0.00582 0.00622 2.11569 A9 1.76380 0.00016 0.00000 -0.01849 -0.01910 1.74470 A10 2.09479 0.00009 0.00000 -0.00154 -0.00085 2.09394 A11 1.83349 0.00004 0.00000 0.04818 0.04874 1.88224 A12 1.04723 -0.00014 0.00000 -0.01933 -0.01875 1.02848 A13 2.07569 0.00014 0.00000 0.00291 0.00158 2.07727 A14 2.11618 -0.00006 0.00000 -0.01451 -0.01335 2.10283 A15 1.67564 -0.00031 0.00000 0.01989 0.01929 1.69494 A16 2.09110 -0.00007 0.00000 0.01239 0.01183 2.10293 A17 1.93431 0.00032 0.00000 -0.02055 -0.01968 1.91463 A18 1.12182 -0.00026 0.00000 -0.03891 -0.03864 1.08318 A19 1.96108 0.00034 0.00000 0.00375 -0.00042 1.96066 A20 1.80977 -0.00002 0.00000 0.00583 0.00701 1.81678 A21 1.91555 -0.00013 0.00000 -0.00755 -0.00607 1.90948 A22 1.93974 -0.00022 0.00000 -0.01109 -0.01017 1.92957 A23 1.95019 0.00001 0.00000 0.00994 0.01127 1.96146 A24 1.88102 0.00001 0.00000 -0.00166 -0.00225 1.87877 A25 1.95003 0.00021 0.00000 -0.00168 -0.00061 1.94942 A26 1.94149 0.00012 0.00000 -0.00595 -0.00536 1.93612 A27 1.95596 -0.00052 0.00000 0.00056 -0.00263 1.95333 A28 1.88456 -0.00016 0.00000 0.00055 0.00008 1.88463 A29 1.91262 0.00025 0.00000 -0.00637 -0.00533 1.90729 A30 1.81321 0.00010 0.00000 0.01381 0.01481 1.82802 A31 1.95913 0.00064 0.00000 0.00455 0.00161 1.96074 A32 1.95817 -0.00014 0.00000 -0.00057 0.00011 1.95829 A33 1.93136 -0.00033 0.00000 -0.00227 -0.00145 1.92991 A34 1.90179 -0.00023 0.00000 -0.00028 0.00099 1.90278 A35 1.81527 -0.00002 0.00000 0.00907 0.00968 1.82495 A36 1.89170 0.00007 0.00000 -0.01036 -0.01080 1.88090 A37 1.38195 0.00029 0.00000 0.02388 0.02432 1.40627 A38 1.85740 -0.00045 0.00000 -0.02944 -0.03020 1.82720 A39 1.58567 0.00021 0.00000 -0.01943 -0.01936 1.56630 A40 2.25555 0.00006 0.00000 0.00550 0.00498 2.26054 A41 2.14167 0.00012 0.00000 0.00054 0.00081 2.14248 A42 1.88165 -0.00018 0.00000 -0.00394 -0.00394 1.87771 A43 1.78463 0.00002 0.00000 0.02870 0.02769 1.81232 A44 1.40442 -0.00016 0.00000 -0.02906 -0.02874 1.37568 A45 1.61363 0.00034 0.00000 0.00067 0.00120 1.61483 A46 2.26035 0.00023 0.00000 0.00830 0.00782 2.26818 A47 1.88547 -0.00066 0.00000 -0.00459 -0.00421 1.88126 A48 2.13482 0.00042 0.00000 -0.00347 -0.00336 2.13146 A49 1.89171 -0.00007 0.00000 0.00415 0.00383 1.89554 A50 2.35529 0.00020 0.00000 -0.00285 -0.00268 2.35261 A51 2.03617 -0.00014 0.00000 -0.00131 -0.00115 2.03502 A52 1.89226 -0.00013 0.00000 0.00565 0.00549 1.89775 A53 2.35423 0.00025 0.00000 -0.00268 -0.00261 2.35163 A54 2.03669 -0.00012 0.00000 -0.00297 -0.00289 2.03380 A55 1.87356 0.00104 0.00000 -0.00117 -0.00109 1.87247 D1 -0.89903 0.00047 0.00000 0.07519 0.07581 -0.82322 D2 2.16892 0.00036 0.00000 0.08631 0.08640 2.25532 D3 1.09499 0.00046 0.00000 0.12012 0.12040 1.21539 D4 1.12400 0.00017 0.00000 0.08622 0.08629 1.21029 D5 -2.09123 0.00007 0.00000 0.09734 0.09688 -1.99435 D6 3.11802 0.00016 0.00000 0.13115 0.13088 -3.03428 D7 -3.04253 0.00009 0.00000 0.07451 0.07524 -2.96729 D8 0.02542 -0.00001 0.00000 0.08562 0.08582 0.11125 D9 -1.04851 0.00008 0.00000 0.11943 0.11983 -0.92868 D10 0.17983 0.00004 0.00000 -0.15097 -0.15087 0.02896 D11 2.27606 -0.00006 0.00000 -0.15873 -0.15898 2.11708 D12 -2.00141 -0.00011 0.00000 -0.16095 -0.16067 -2.16208 D13 -1.90764 0.00012 0.00000 -0.16620 -0.16584 -2.07348 D14 0.18859 0.00002 0.00000 -0.17396 -0.17395 0.01464 D15 2.19430 -0.00003 0.00000 -0.17619 -0.17564 2.01866 D16 2.35988 0.00014 0.00000 -0.15930 -0.15942 2.20045 D17 -1.82708 0.00004 0.00000 -0.16706 -0.16753 -1.99461 D18 0.17863 -0.00002 0.00000 -0.16928 -0.16922 0.00941 D19 2.87193 -0.00004 0.00000 0.07132 0.07061 2.94254 D20 -1.30371 -0.00001 0.00000 0.06673 0.06658 -1.23713 D21 0.71764 -0.00013 0.00000 0.08052 0.07998 0.79762 D22 -0.19666 0.00006 0.00000 0.05998 0.05985 -0.13681 D23 1.91088 0.00009 0.00000 0.05539 0.05582 1.96670 D24 -2.35095 -0.00003 0.00000 0.06918 0.06922 -2.28172 D25 0.91568 -0.00008 0.00000 0.06228 0.06242 0.97810 D26 3.02322 -0.00005 0.00000 0.05769 0.05839 3.08162 D27 -1.23861 -0.00017 0.00000 0.07148 0.07179 -1.16681 D28 -1.08332 -0.00006 0.00000 0.01849 0.02054 -1.06278 D29 1.16091 0.00016 0.00000 0.02162 0.02291 1.18382 D30 -2.98652 0.00054 0.00000 0.01960 0.02110 -2.96542 D31 1.08639 -0.00037 0.00000 0.02626 0.02679 1.11318 D32 -2.95257 -0.00015 0.00000 0.02939 0.02916 -2.92341 D33 -0.81682 0.00023 0.00000 0.02737 0.02735 -0.78947 D34 3.11614 -0.00028 0.00000 -0.00042 -0.00005 3.11609 D35 -0.92281 -0.00007 0.00000 0.00271 0.00232 -0.92050 D36 1.21294 0.00031 0.00000 0.00069 0.00051 1.21345 D37 0.68924 0.00018 0.00000 0.10715 0.10692 0.79616 D38 -1.32991 0.00014 0.00000 0.10464 0.10495 -1.22496 D39 2.85134 0.00027 0.00000 0.10761 0.10722 2.95856 D40 -2.47484 0.00043 0.00000 0.14832 0.14833 -2.32651 D41 1.78920 0.00039 0.00000 0.14581 0.14636 1.93556 D42 -0.31274 0.00052 0.00000 0.14879 0.14863 -0.16412 D43 -1.36706 -0.00005 0.00000 0.11737 0.11702 -1.25004 D44 2.89698 -0.00010 0.00000 0.11486 0.11505 3.01203 D45 0.79504 0.00003 0.00000 0.11783 0.11732 0.91236 D46 -0.87117 0.00004 0.00000 0.04920 0.05020 -0.82096 D47 -3.01971 -0.00003 0.00000 0.04657 0.04760 -2.97211 D48 1.14827 0.00020 0.00000 0.06184 0.06233 1.21060 D49 2.29258 -0.00020 0.00000 0.00898 0.00913 2.30171 D50 0.14404 -0.00028 0.00000 0.00635 0.00652 0.15056 D51 -1.97116 -0.00004 0.00000 0.02162 0.02125 -1.94991 D52 1.04462 -0.00004 0.00000 0.06177 0.06175 1.10636 D53 -1.10392 -0.00011 0.00000 0.05914 0.05914 -1.04478 D54 3.06405 0.00012 0.00000 0.07441 0.07387 3.13793 D55 -1.08142 -0.00028 0.00000 0.02281 0.02162 -1.05980 D56 1.15174 -0.00015 0.00000 0.03428 0.03223 1.18397 D57 3.05175 -0.00033 0.00000 0.02057 0.01942 3.07117 D58 3.03607 -0.00040 0.00000 0.01685 0.01738 3.05345 D59 -1.01395 -0.00026 0.00000 0.02832 0.02799 -0.98596 D60 0.88606 -0.00044 0.00000 0.01461 0.01519 0.90124 D61 1.04596 -0.00015 0.00000 0.00336 0.00311 1.04907 D62 -3.00406 -0.00002 0.00000 0.01483 0.01372 -2.99033 D63 -1.10405 -0.00020 0.00000 0.00112 0.00092 -1.10313 D64 0.15908 -0.00002 0.00000 -0.13546 -0.13520 0.02388 D65 2.33902 0.00008 0.00000 -0.13320 -0.13318 2.20583 D66 -1.92946 0.00005 0.00000 -0.14067 -0.14029 -2.06975 D67 -2.01609 -0.00010 0.00000 -0.12898 -0.12866 -2.14475 D68 0.16384 0.00000 0.00000 -0.12672 -0.12664 0.03721 D69 2.17855 -0.00003 0.00000 -0.13418 -0.13375 2.04480 D70 2.25686 -0.00008 0.00000 -0.13384 -0.13392 2.12294 D71 -1.84640 0.00002 0.00000 -0.13158 -0.13190 -1.97830 D72 0.16831 -0.00001 0.00000 -0.13904 -0.13901 0.02930 D73 -0.01732 -0.00018 0.00000 -0.04018 -0.04023 -0.05755 D74 -1.54751 -0.00002 0.00000 -0.02710 -0.02670 -1.57421 D75 1.67050 0.00003 0.00000 -0.03050 -0.03027 1.64023 D76 1.54146 -0.00014 0.00000 -0.03099 -0.03144 1.51002 D77 0.01126 0.00002 0.00000 -0.01790 -0.01791 -0.00664 D78 -3.05391 0.00006 0.00000 -0.02130 -0.02148 -3.07539 D79 -1.69931 -0.00019 0.00000 -0.00698 -0.00734 -1.70664 D80 3.05368 -0.00003 0.00000 0.00610 0.00620 3.05988 D81 -0.01149 0.00002 0.00000 0.00271 0.00263 -0.00886 D82 -1.87359 0.00042 0.00000 0.04007 0.04053 -1.83306 D83 1.26593 0.00037 0.00000 0.03798 0.03836 1.30429 D84 3.05404 -0.00005 0.00000 0.02432 0.02425 3.07829 D85 -0.08963 -0.00010 0.00000 0.02222 0.02208 -0.06754 D86 0.00372 -0.00001 0.00000 0.00186 0.00182 0.00554 D87 -3.13995 -0.00006 0.00000 -0.00024 -0.00034 -3.14029 D88 1.82601 0.00004 0.00000 0.02371 0.02301 1.84901 D89 -1.31010 0.00002 0.00000 0.02452 0.02391 -1.28618 D90 0.01561 -0.00002 0.00000 -0.00635 -0.00619 0.00942 D91 -3.12050 -0.00003 0.00000 -0.00554 -0.00528 -3.12578 D92 -3.05623 0.00003 0.00000 -0.01008 -0.01002 -3.06625 D93 0.09085 0.00002 0.00000 -0.00927 -0.00911 0.08174 D94 -0.01297 0.00000 0.00000 0.00735 0.00718 -0.00579 D95 3.12428 0.00001 0.00000 0.00670 0.00645 3.13073 D96 0.00609 0.00000 0.00000 -0.00580 -0.00566 0.00043 D97 -3.13386 0.00005 0.00000 -0.00413 -0.00395 -3.13780 Item Value Threshold Converged? Maximum Force 0.004315 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.304312 0.001800 NO RMS Displacement 0.074801 0.001200 NO Predicted change in Energy=-1.011268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.967085 -2.276276 -2.846019 2 6 0 3.396584 -2.344015 -2.990757 3 6 0 2.496340 0.173092 -3.078582 4 6 0 1.435582 -0.781800 -2.875393 5 1 0 1.447795 -2.776646 -3.708430 6 1 0 1.619547 -2.769656 -1.902851 7 1 0 0.716520 -0.763667 -3.740747 8 1 0 0.850311 -0.576860 -1.943564 9 6 0 4.029674 -1.564945 -4.042239 10 1 0 5.143244 -1.538877 -3.924853 11 1 0 3.797505 -1.993669 -5.054745 12 6 0 3.473441 -0.079445 -4.095563 13 1 0 4.334964 0.635313 -4.041912 14 1 0 3.013158 0.013746 -5.118027 15 1 0 2.564588 1.070711 -2.451859 16 1 0 4.011710 -2.920964 -2.290860 17 6 0 3.615816 -0.064556 -0.683288 18 1 0 2.627096 0.277628 -0.384746 19 6 0 4.139811 -1.325498 -0.669481 20 1 0 3.690990 -2.265812 -0.353422 21 6 0 5.562517 -1.230920 -1.092009 22 6 0 4.696214 0.866194 -1.103287 23 8 0 5.867671 0.120792 -1.343542 24 8 0 6.463267 -2.034236 -1.261002 25 8 0 4.772098 2.070390 -1.276263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438403 0.000000 3 C 2.516665 2.674693 0.000000 4 C 1.586447 2.509851 1.441635 0.000000 5 H 1.124182 2.121321 3.193291 2.161830 0.000000 6 H 1.119720 2.126633 3.287990 2.220642 1.813743 7 H 2.156951 3.200426 2.117484 1.125263 2.141936 8 H 2.224775 3.271537 2.135440 1.119307 2.882845 9 C 2.488214 1.453743 2.510084 2.950281 2.871541 10 H 3.434475 2.138130 3.263911 3.926994 3.903236 11 H 2.882495 2.131556 3.208287 3.434659 2.818999 12 C 2.942199 2.520869 1.432742 2.476890 3.395292 13 H 3.938827 3.295736 2.126545 3.431529 4.482010 14 H 3.391237 3.198645 2.109935 2.855003 3.496228 15 H 3.422673 3.555697 1.096886 2.210392 4.198613 16 H 2.214569 1.095950 3.534124 3.399137 2.933256 17 C 3.505342 3.250909 2.654644 3.173828 4.605131 18 H 3.607756 3.775767 2.699033 2.957266 4.665428 19 C 3.219011 2.641606 3.278801 3.531927 4.311379 20 H 3.030677 2.654869 3.847329 3.694523 4.068041 21 C 4.134785 3.087959 3.913971 4.518159 5.115258 22 C 4.512247 3.944239 3.036713 4.060538 5.532565 23 O 4.818500 3.859386 3.791961 4.775422 5.789918 24 O 4.773522 3.534482 4.890031 5.427013 5.629923 25 O 5.406084 4.931380 3.468021 4.671675 6.360832 6 7 8 9 10 6 H 0.000000 7 H 2.866586 0.000000 8 H 2.324164 1.811812 0.000000 9 C 3.440498 3.421978 3.935619 0.000000 10 H 4.244967 4.497858 4.824961 1.120043 0.000000 11 H 3.908977 3.568188 4.513618 1.123777 1.815077 12 C 3.934736 2.862632 3.429188 1.587120 2.224259 13 H 4.852101 3.891141 4.244436 2.221336 2.322525 14 H 4.475135 2.788515 3.886378 2.163998 2.893366 15 H 3.992860 2.905431 2.431379 3.409174 3.953369 16 H 2.428145 4.196949 3.950934 2.215048 2.420839 17 C 3.576310 4.271151 3.082008 3.702026 3.874842 18 H 3.550456 3.999668 2.513371 4.328921 4.707764 19 C 3.155713 4.633276 3.606183 3.383040 3.413188 20 H 2.635425 4.751620 3.667502 3.770053 3.923340 21 C 4.309546 5.542367 4.832994 3.341412 2.880213 22 C 4.829553 5.044859 4.192784 3.871970 3.734359 23 O 5.168566 5.750062 5.101044 3.674630 3.153167 24 O 4.941097 6.386594 5.839102 3.725304 3.013958 25 O 5.810098 5.527502 4.778456 4.627903 4.492170 11 12 13 14 15 11 H 0.000000 12 C 2.165480 0.000000 13 H 2.868142 1.120705 0.000000 14 H 2.156135 1.125156 1.814260 0.000000 15 H 4.205416 2.202415 2.419106 2.902902 0.000000 16 H 2.923153 3.408946 3.977157 4.195533 4.248947 17 C 4.781644 3.415276 3.505331 4.476185 2.349841 18 H 5.323302 3.822821 4.052113 4.756325 2.214914 19 C 4.449063 3.706040 3.905912 4.780426 3.376390 20 H 4.710398 4.339487 4.736686 5.325157 4.099342 21 C 4.404580 3.835554 3.700222 4.925164 4.016749 22 C 4.959891 3.367955 2.969735 4.435931 2.530672 23 O 4.746531 3.653225 3.145651 4.733544 3.611242 24 O 4.636854 4.560154 4.403365 5.565440 5.124308 25 O 5.634123 3.775812 3.146324 4.699235 2.693415 16 17 18 19 20 16 H 0.000000 17 C 3.301528 0.000000 18 H 3.972583 1.088019 0.000000 19 C 2.278331 1.365554 2.222474 0.000000 20 H 2.070206 2.227104 2.757161 1.088818 0.000000 21 C 2.588145 2.305885 3.375298 1.487134 2.262549 22 C 4.027585 1.486591 2.268030 2.302452 3.373757 23 O 3.687042 2.353963 3.383078 2.351938 3.378485 24 O 2.803039 3.510181 4.563852 2.500131 2.926235 25 O 5.149875 2.499320 2.934252 3.507139 4.563231 21 22 23 24 25 21 C 0.000000 22 C 2.269030 0.000000 23 O 1.408373 1.409134 0.000000 24 O 1.218698 3.399978 2.237341 0.000000 25 O 3.399612 1.218921 2.237351 4.439397 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.414233 0.740489 -0.795882 2 6 0 -1.418944 1.342676 0.050154 3 6 0 -1.372905 -1.327998 0.189307 4 6 0 -2.371858 -0.844047 -0.730583 5 1 0 -3.451726 1.008509 -0.455943 6 1 0 -2.307451 1.065657 -1.862014 7 1 0 -3.402392 -1.131581 -0.381957 8 1 0 -2.235787 -1.255277 -1.762680 9 6 0 -1.277864 0.860746 1.414415 10 1 0 -0.349152 1.256685 1.899411 11 1 0 -2.156532 1.170847 2.042632 12 6 0 -1.270679 -0.724794 1.484855 13 1 0 -0.355989 -1.061699 2.037863 14 1 0 -2.167005 -0.984095 2.113616 15 1 0 -0.689454 -2.133932 -0.104843 16 1 0 -0.735340 2.108614 -0.333421 17 6 0 0.752470 -0.687098 -1.266428 18 1 0 0.267355 -1.377236 -1.953565 19 6 0 0.768572 0.678343 -1.273295 20 1 0 0.307112 1.379607 -1.966699 21 6 0 1.653925 1.127829 -0.166190 22 6 0 1.637651 -1.141138 -0.161777 23 8 0 2.169708 -0.008674 0.486375 24 8 0 1.999939 2.211740 0.270429 25 8 0 1.975296 -2.227585 0.275713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1547113 0.7335906 0.5995476 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.8469050072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.010976 -0.000918 -0.006101 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.631175858115E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9999 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 -0.001032565 0.000055488 0.002146039 2 6 0.006460668 0.005601815 -0.008128176 3 6 -0.006697531 0.002207182 0.007210974 4 6 -0.001150412 -0.000339360 -0.000699604 5 1 0.000110245 0.000428668 -0.000549606 6 1 -0.000290255 -0.000121463 -0.000070754 7 1 0.000104833 -0.000426664 -0.000240052 8 1 0.000576302 0.000188773 0.000144037 9 6 -0.004311153 -0.004015670 0.007566410 10 1 -0.000177476 -0.000057641 0.000306124 11 1 -0.000704338 0.000403105 0.000410296 12 6 0.006538681 -0.002680326 -0.005243052 13 1 0.000008579 -0.000012283 0.000214039 14 1 0.000199460 -0.001069955 -0.000461230 15 1 0.000303692 0.000028465 -0.000870447 16 1 -0.000021746 -0.001632435 -0.003217470 17 6 0.000871332 -0.008545884 -0.000372186 18 1 -0.000609898 0.000186806 0.000871680 19 6 -0.005849479 0.005350056 -0.000162608 20 1 -0.000956121 0.000557209 0.002073176 21 6 0.003078335 -0.001060020 -0.000003302 22 6 0.001301769 0.003899191 -0.000447071 23 8 0.000964739 0.000684925 -0.000106852 24 8 0.001116425 -0.001104027 -0.000214500 25 8 0.000165915 0.001474047 -0.000155868 ------------------------------------------------------------------- Cartesian Forces: Max 0.008545884 RMS 0.002858312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009427377 RMS 0.001246963 Search for a saddle point. Step number 28 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00930 -0.00051 0.00154 0.00366 0.00766 Eigenvalues --- 0.01064 0.01297 0.01342 0.01600 0.01956 Eigenvalues --- 0.02198 0.02465 0.02749 0.02986 0.03186 Eigenvalues --- 0.03485 0.03544 0.03613 0.03657 0.03805 Eigenvalues --- 0.03867 0.03895 0.04023 0.04250 0.04294 Eigenvalues --- 0.04548 0.05110 0.05529 0.05618 0.06312 Eigenvalues --- 0.06797 0.06930 0.07246 0.08110 0.08365 Eigenvalues --- 0.08754 0.09321 0.10945 0.11600 0.14592 Eigenvalues --- 0.17513 0.18944 0.21451 0.26152 0.29676 Eigenvalues --- 0.30610 0.31912 0.32197 0.32298 0.32585 Eigenvalues --- 0.32653 0.32747 0.33550 0.33696 0.34252 Eigenvalues --- 0.34414 0.34839 0.37328 0.39551 0.41080 Eigenvalues --- 0.45510 0.45749 0.55314 0.57011 0.63169 Eigenvalues --- 1.07912 1.19440 1.43445 1.50236 Eigenvectors required to have negative eigenvalues: R7 R11 D51 D5 A18 1 -0.51854 -0.51067 0.18372 0.18271 0.17780 D23 D2 A12 D24 D41 1 -0.17526 0.17263 0.17166 -0.16421 -0.16218 RFO step: Lambda0=5.731718179D-05 Lambda=-1.74397853D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08771104 RMS(Int)= 0.00394528 Iteration 2 RMS(Cart)= 0.00473943 RMS(Int)= 0.00098162 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00098159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71819 0.00185 0.00000 0.00467 0.00430 2.72249 R2 2.99795 -0.00078 0.00000 0.00448 0.00378 3.00173 R3 2.12440 0.00018 0.00000 0.00336 0.00336 2.12776 R4 2.11596 0.00008 0.00000 -0.00209 -0.00209 2.11388 R5 2.74718 -0.00943 0.00000 -0.04687 -0.04676 2.70041 R6 2.07104 -0.00121 0.00000 -0.00079 -0.00079 2.07025 R7 4.99191 0.00258 0.00000 0.18035 0.18016 5.17207 R8 2.72430 -0.00046 0.00000 -0.00314 -0.00329 2.72101 R9 2.70749 0.00713 0.00000 0.03341 0.03351 2.74100 R10 2.07281 -0.00046 0.00000 -0.00750 -0.00750 2.06532 R11 5.01655 -0.00049 0.00000 0.01827 0.01864 5.03519 R12 2.12644 0.00011 0.00000 0.00190 0.00190 2.12834 R13 2.11518 -0.00015 0.00000 -0.00354 -0.00354 2.11164 R14 2.11657 -0.00015 0.00000 -0.00305 -0.00305 2.11352 R15 2.12363 -0.00038 0.00000 0.00489 0.00489 2.12852 R16 2.99922 -0.00164 0.00000 -0.00295 -0.00264 2.99658 R17 2.11783 0.00001 0.00000 -0.00272 -0.00272 2.11510 R18 2.12624 0.00025 0.00000 0.00037 0.00037 2.12660 R19 2.05606 0.00085 0.00000 0.00634 0.00634 2.06240 R20 2.58052 -0.00411 0.00000 -0.01917 -0.01886 2.56167 R21 2.80925 0.00464 0.00000 0.00205 0.00220 2.81145 R22 2.05757 0.00051 0.00000 0.00315 0.00315 2.06072 R23 2.81028 0.00416 0.00000 0.00179 0.00157 2.81184 R24 2.66144 0.00161 0.00000 0.00885 0.00883 2.67026 R25 2.30301 0.00158 0.00000 0.00022 0.00022 2.30322 R26 2.66288 0.00123 0.00000 0.00463 0.00485 2.66772 R27 2.30343 0.00149 0.00000 0.00034 0.00034 2.30377 A1 1.95568 0.00068 0.00000 0.00444 -0.00143 1.95426 A2 1.94004 -0.00064 0.00000 -0.01149 -0.01006 1.92998 A3 1.95246 0.00037 0.00000 0.00774 0.00918 1.96164 A4 1.82382 -0.00031 0.00000 -0.01607 -0.01466 1.80916 A5 1.90360 -0.00036 0.00000 0.01391 0.01605 1.91964 A6 1.88251 0.00021 0.00000 0.00014 -0.00060 1.88191 A7 2.07184 0.00112 0.00000 0.01484 0.01402 2.08585 A8 2.11569 -0.00038 0.00000 0.00007 0.00121 2.11690 A9 1.74470 -0.00092 0.00000 -0.05695 -0.05720 1.68751 A10 2.09394 -0.00069 0.00000 -0.01450 -0.01487 2.07907 A11 1.88224 -0.00021 0.00000 0.03864 0.03877 1.92101 A12 1.02848 0.00147 0.00000 0.02253 0.02365 1.05214 A13 2.07727 -0.00074 0.00000 -0.01309 -0.01445 2.06282 A14 2.10283 0.00072 0.00000 0.02336 0.02472 2.12755 A15 1.69494 0.00128 0.00000 0.05091 0.05112 1.74606 A16 2.10293 0.00001 0.00000 -0.01067 -0.01095 2.09198 A17 1.91463 -0.00165 0.00000 -0.02336 -0.02340 1.89123 A18 1.08318 0.00036 0.00000 -0.04430 -0.04452 1.03865 A19 1.96066 -0.00093 0.00000 -0.00552 -0.01080 1.94986 A20 1.81678 -0.00044 0.00000 -0.01133 -0.01017 1.80660 A21 1.90948 0.00091 0.00000 0.00343 0.00557 1.91505 A22 1.92957 0.00080 0.00000 -0.00491 -0.00398 1.92559 A23 1.96146 -0.00038 0.00000 0.00622 0.00793 1.96939 A24 1.87877 0.00010 0.00000 0.01157 0.01082 1.88959 A25 1.94942 -0.00089 0.00000 0.01764 0.01887 1.96829 A26 1.93612 -0.00041 0.00000 -0.01298 -0.01224 1.92389 A27 1.95333 0.00206 0.00000 0.00518 0.00096 1.95429 A28 1.88463 0.00062 0.00000 0.00518 0.00467 1.88930 A29 1.90729 -0.00019 0.00000 0.00499 0.00609 1.91338 A30 1.82802 -0.00125 0.00000 -0.02233 -0.02112 1.80690 A31 1.96074 -0.00143 0.00000 -0.00193 -0.00603 1.95471 A32 1.95829 0.00041 0.00000 -0.00479 -0.00374 1.95455 A33 1.92991 0.00081 0.00000 0.00243 0.00330 1.93321 A34 1.90278 0.00058 0.00000 0.02163 0.02305 1.92582 A35 1.82495 -0.00033 0.00000 -0.02419 -0.02296 1.80199 A36 1.88090 -0.00003 0.00000 0.00622 0.00576 1.88666 A37 1.40627 -0.00019 0.00000 -0.02638 -0.02617 1.38009 A38 1.82720 0.00001 0.00000 0.02614 0.02556 1.85276 A39 1.56630 0.00034 0.00000 0.02985 0.02965 1.59595 A40 2.26054 -0.00016 0.00000 -0.00308 -0.00303 2.25751 A41 2.14248 -0.00063 0.00000 -0.01095 -0.01076 2.13171 A42 1.87771 0.00077 0.00000 0.01204 0.01141 1.88912 A43 1.81232 0.00060 0.00000 -0.03381 -0.03451 1.77781 A44 1.37568 0.00065 0.00000 0.01820 0.01779 1.39348 A45 1.61483 -0.00060 0.00000 0.05578 0.05588 1.67071 A46 2.26818 -0.00080 0.00000 -0.02540 -0.02560 2.24258 A47 1.88126 0.00058 0.00000 0.00023 0.00084 1.88210 A48 2.13146 0.00015 0.00000 0.02259 0.02142 2.15288 A49 1.89554 -0.00053 0.00000 -0.00446 -0.00482 1.89072 A50 2.35261 0.00017 0.00000 0.00412 0.00429 2.35689 A51 2.03502 0.00036 0.00000 0.00038 0.00054 2.03557 A52 1.89775 -0.00075 0.00000 -0.01054 -0.01032 1.88743 A53 2.35163 0.00044 0.00000 0.00588 0.00576 2.35739 A54 2.03380 0.00031 0.00000 0.00468 0.00456 2.03836 A55 1.87247 -0.00007 0.00000 0.00263 0.00272 1.87520 D1 -0.82322 -0.00009 0.00000 0.09984 0.10077 -0.72245 D2 2.25532 0.00077 0.00000 0.10697 0.10710 2.36242 D3 1.21539 -0.00047 0.00000 0.11457 0.11468 1.33007 D4 1.21029 -0.00047 0.00000 0.07512 0.07529 1.28558 D5 -1.99435 0.00039 0.00000 0.08225 0.08161 -1.91274 D6 -3.03428 -0.00085 0.00000 0.08985 0.08920 -2.94509 D7 -2.96729 -0.00040 0.00000 0.07262 0.07377 -2.89353 D8 0.11125 0.00047 0.00000 0.07976 0.08009 0.19134 D9 -0.92868 -0.00078 0.00000 0.08736 0.08768 -0.84101 D10 0.02896 -0.00088 0.00000 -0.18841 -0.18808 -0.15913 D11 2.11708 -0.00068 0.00000 -0.20417 -0.20442 1.91265 D12 -2.16208 -0.00038 0.00000 -0.19510 -0.19473 -2.35681 D13 -2.07348 -0.00027 0.00000 -0.16695 -0.16634 -2.23983 D14 0.01464 -0.00008 0.00000 -0.18270 -0.18268 -0.16804 D15 2.01866 0.00022 0.00000 -0.17364 -0.17299 1.84567 D16 2.20045 -0.00019 0.00000 -0.16525 -0.16530 2.03516 D17 -1.99461 0.00000 0.00000 -0.18101 -0.18163 -2.17625 D18 0.00941 0.00030 0.00000 -0.17194 -0.17194 -0.16253 D19 2.94254 0.00008 0.00000 0.09709 0.09634 3.03887 D20 -1.23713 -0.00001 0.00000 0.10673 0.10658 -1.13055 D21 0.79762 -0.00053 0.00000 0.07379 0.07334 0.87096 D22 -0.13681 -0.00078 0.00000 0.08953 0.08958 -0.04723 D23 1.96670 -0.00087 0.00000 0.09917 0.09983 2.06653 D24 -2.28172 -0.00139 0.00000 0.06623 0.06658 -2.21514 D25 0.97810 0.00076 0.00000 0.13321 0.13326 1.11136 D26 3.08162 0.00068 0.00000 0.14285 0.14350 -3.05806 D27 -1.16681 0.00015 0.00000 0.10991 0.11026 -1.05655 D28 -1.06278 -0.00020 0.00000 -0.00039 0.00052 -1.06226 D29 1.18382 -0.00095 0.00000 -0.02184 -0.02117 1.16265 D30 -2.96542 -0.00072 0.00000 -0.01156 -0.00988 -2.97531 D31 1.11318 0.00051 0.00000 0.00414 0.00288 1.11606 D32 -2.92341 -0.00024 0.00000 -0.01731 -0.01881 -2.94222 D33 -0.78947 -0.00001 0.00000 -0.00703 -0.00753 -0.79699 D34 3.11609 -0.00007 0.00000 -0.03100 -0.03069 3.08540 D35 -0.92050 -0.00082 0.00000 -0.05245 -0.05238 -0.97287 D36 1.21345 -0.00059 0.00000 -0.04217 -0.04109 1.17236 D37 0.79616 -0.00118 0.00000 0.10376 0.10266 0.89882 D38 -1.22496 -0.00057 0.00000 0.12438 0.12421 -1.10074 D39 2.95856 -0.00100 0.00000 0.10885 0.10777 3.06633 D40 -2.32651 -0.00080 0.00000 0.12827 0.12799 -2.19852 D41 1.93556 -0.00019 0.00000 0.14889 0.14954 2.08510 D42 -0.16412 -0.00061 0.00000 0.13337 0.13311 -0.03101 D43 -1.25004 0.00026 0.00000 0.10280 0.10250 -1.14754 D44 3.01203 0.00088 0.00000 0.12343 0.12405 3.13608 D45 0.91236 0.00045 0.00000 0.10790 0.10762 1.01997 D46 -0.82096 0.00027 0.00000 0.06915 0.06942 -0.75154 D47 -2.97211 0.00028 0.00000 0.04570 0.04640 -2.92571 D48 1.21060 -0.00051 0.00000 0.03933 0.03930 1.24990 D49 2.30171 -0.00011 0.00000 0.04502 0.04502 2.34673 D50 0.15056 -0.00010 0.00000 0.02156 0.02200 0.17256 D51 -1.94991 -0.00088 0.00000 0.01520 0.01490 -1.93501 D52 1.10636 0.00028 0.00000 0.10998 0.10953 1.21589 D53 -1.04478 0.00029 0.00000 0.08653 0.08651 -0.95828 D54 3.13793 -0.00050 0.00000 0.08017 0.07941 -3.06585 D55 -1.05980 -0.00002 0.00000 0.01987 0.01907 -1.04074 D56 1.18397 -0.00022 0.00000 0.01124 0.01016 1.19413 D57 3.07117 0.00067 0.00000 0.03404 0.03348 3.10466 D58 3.05345 0.00081 0.00000 0.01754 0.01867 3.07212 D59 -0.98596 0.00060 0.00000 0.00891 0.00976 -0.97619 D60 0.90124 0.00149 0.00000 0.03171 0.03309 0.93433 D61 1.04907 0.00005 0.00000 0.02654 0.02608 1.07516 D62 -2.99033 -0.00016 0.00000 0.01792 0.01718 -2.97316 D63 -1.10313 0.00074 0.00000 0.04071 0.04050 -1.06263 D64 0.02388 0.00000 0.00000 -0.14656 -0.14633 -0.12244 D65 2.20583 -0.00006 0.00000 -0.13805 -0.13824 2.06759 D66 -2.06975 0.00000 0.00000 -0.13336 -0.13318 -2.20293 D67 -2.14475 -0.00016 0.00000 -0.17644 -0.17594 -2.32069 D68 0.03721 -0.00022 0.00000 -0.16792 -0.16786 -0.13065 D69 2.04480 -0.00017 0.00000 -0.16324 -0.16280 1.88201 D70 2.12294 -0.00016 0.00000 -0.17325 -0.17325 1.94969 D71 -1.97830 -0.00021 0.00000 -0.16474 -0.16516 -2.14346 D72 0.02930 -0.00016 0.00000 -0.16005 -0.16010 -0.13080 D73 -0.05755 0.00104 0.00000 -0.01442 -0.01399 -0.07154 D74 -1.57421 -0.00016 0.00000 -0.00541 -0.00481 -1.57902 D75 1.64023 0.00077 0.00000 0.03441 0.03458 1.67481 D76 1.51002 0.00076 0.00000 -0.02856 -0.02846 1.48156 D77 -0.00664 -0.00044 0.00000 -0.01954 -0.01928 -0.02592 D78 -3.07539 0.00049 0.00000 0.02027 0.02011 -3.05528 D79 -1.70664 0.00044 0.00000 -0.05920 -0.05904 -1.76568 D80 3.05988 -0.00075 0.00000 -0.05019 -0.04986 3.01002 D81 -0.00886 0.00017 0.00000 -0.01037 -0.01047 -0.01933 D82 -1.83306 -0.00026 0.00000 -0.02855 -0.02852 -1.86158 D83 1.30429 -0.00005 0.00000 -0.02236 -0.02242 1.28188 D84 3.07829 -0.00034 0.00000 -0.01807 -0.01783 3.06046 D85 -0.06754 -0.00014 0.00000 -0.01188 -0.01173 -0.07927 D86 0.00554 -0.00007 0.00000 0.00971 0.00978 0.01532 D87 -3.14029 0.00013 0.00000 0.01591 0.01588 -3.12441 D88 1.84901 0.00029 0.00000 -0.00883 -0.00919 1.83982 D89 -1.28618 0.00013 0.00000 -0.01712 -0.01760 -1.30379 D90 0.00942 -0.00022 0.00000 0.00770 0.00770 0.01711 D91 -3.12578 -0.00037 0.00000 -0.00059 -0.00072 -3.12650 D92 -3.06625 0.00067 0.00000 0.04606 0.04692 -3.01934 D93 0.08174 0.00051 0.00000 0.03777 0.03850 0.12024 D94 -0.00579 0.00018 0.00000 -0.00151 -0.00146 -0.00725 D95 3.13073 0.00030 0.00000 0.00509 0.00521 3.13594 D96 0.00043 -0.00006 0.00000 -0.00470 -0.00470 -0.00428 D97 -3.13780 -0.00022 0.00000 -0.00963 -0.00954 3.13584 Item Value Threshold Converged? Maximum Force 0.009427 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.464907 0.001800 NO RMS Displacement 0.087590 0.001200 NO Predicted change in Energy=-1.504401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.961838 -2.270111 -2.801342 2 6 0 3.378459 -2.353195 -3.050012 3 6 0 2.495208 0.165043 -3.074764 4 6 0 1.420124 -0.783437 -2.941055 5 1 0 1.388163 -2.837032 -3.587018 6 1 0 1.679220 -2.687793 -1.802859 7 1 0 0.806272 -0.814664 -3.884817 8 1 0 0.738333 -0.548699 -2.087409 9 6 0 3.949874 -1.602834 -4.123546 10 1 0 5.066135 -1.666973 -4.150532 11 1 0 3.551487 -1.970335 -5.110933 12 6 0 3.504464 -0.081390 -4.086965 13 1 0 4.396684 0.582257 -3.959418 14 1 0 3.086039 0.089649 -5.117537 15 1 0 2.587728 1.030171 -2.413353 16 1 0 4.036842 -2.939640 -2.399779 17 6 0 3.632781 -0.081173 -0.677911 18 1 0 2.626314 0.234493 -0.397774 19 6 0 4.184918 -1.318841 -0.647805 20 1 0 3.735661 -2.254476 -0.313270 21 6 0 5.620176 -1.186733 -1.017421 22 6 0 4.695941 0.894275 -1.040694 23 8 0 5.896667 0.180314 -1.244191 24 8 0 6.550176 -1.962367 -1.155251 25 8 0 4.744024 2.103516 -1.187783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440678 0.000000 3 C 2.507831 2.668757 0.000000 4 C 1.588450 2.512187 1.439895 0.000000 5 H 1.125962 2.117488 3.240434 2.153031 0.000000 6 H 1.118616 2.134189 3.228352 2.233650 1.813894 7 H 2.151180 3.111289 2.113887 1.126267 2.125383 8 H 2.229332 3.339622 2.137969 1.117432 2.812041 9 C 2.479066 1.428997 2.518211 2.910211 2.893695 10 H 3.438132 2.128449 3.335150 3.941683 3.900522 11 H 2.819762 2.103310 3.133935 3.264935 2.784502 12 C 2.970357 2.500449 1.450475 2.480010 3.510305 13 H 3.924998 3.237387 2.138290 3.429590 4.569619 14 H 3.492428 3.213666 2.127836 2.876564 3.713587 15 H 3.381439 3.532386 1.092918 2.220572 4.215650 16 H 2.217017 1.095532 3.531472 3.433570 2.904405 17 C 3.477421 3.294484 2.664507 3.242043 4.593035 18 H 3.534361 3.781034 2.681098 2.993218 4.597669 19 C 3.238011 2.736944 3.308649 3.631767 4.331941 20 H 3.055682 2.761720 3.875389 3.798805 4.070325 21 C 4.211831 3.243047 3.978113 4.637181 5.218837 22 C 4.537459 4.039700 3.084225 4.142108 5.598912 23 O 4.890008 4.002628 3.862791 4.883400 5.909300 24 O 4.884380 3.715192 4.965196 5.558453 5.772773 25 O 5.428880 5.019456 3.517889 4.738857 6.436392 6 7 8 9 10 6 H 0.000000 7 H 2.933462 0.000000 8 H 2.354136 1.818249 0.000000 9 C 3.423244 3.249683 3.946017 0.000000 10 H 4.245568 4.352410 4.923098 1.118428 0.000000 11 H 3.868267 3.221047 4.367675 1.126366 1.818944 12 C 3.916886 2.803354 3.445009 1.585724 2.226417 13 H 4.767450 3.853311 4.262277 2.236336 2.354512 14 H 4.547572 2.744944 3.885986 2.144464 2.818085 15 H 3.875738 2.956722 2.453433 3.422413 4.053995 16 H 2.445021 4.142155 4.085870 2.183114 2.396719 17 C 3.446212 4.337212 3.253167 3.780000 4.077789 18 H 3.378019 4.070964 2.651929 4.359926 4.863280 19 C 3.080049 4.706133 3.813728 3.495235 3.628613 20 H 2.575964 4.838422 3.878301 3.871527 4.103645 21 C 4.289666 5.615520 5.038289 3.551206 3.217760 22 C 4.744756 5.112634 4.340559 4.036848 4.045754 23 O 5.130791 5.820224 5.277394 3.906444 3.542467 24 O 4.967077 6.462212 6.053503 3.962525 3.355793 25 O 5.720838 5.594252 4.887651 4.794414 4.806061 11 12 13 14 15 11 H 0.000000 12 C 2.149147 0.000000 13 H 2.925075 1.119264 0.000000 14 H 2.111923 1.125350 1.817056 0.000000 15 H 4.148348 2.208381 2.421417 2.906115 0.000000 16 H 2.919842 3.361490 3.868554 4.179333 4.226051 17 C 4.819462 3.411468 3.433944 4.476425 2.310623 18 H 5.284985 3.805398 3.992549 4.744311 2.167291 19 C 4.554688 3.717811 3.824368 4.813510 3.344552 20 H 4.809597 4.360794 4.666732 5.384971 4.064111 21 C 4.652993 3.888460 3.644394 4.986177 4.007372 22 C 5.107113 3.413401 2.950569 4.456440 2.519369 23 O 5.007679 3.724579 3.127933 4.786508 3.610854 24 O 4.963830 4.627027 4.356144 5.648958 5.122411 25 O 5.780095 3.836089 3.180697 4.716730 2.702536 16 17 18 19 20 16 H 0.000000 17 C 3.361387 0.000000 18 H 4.009081 1.091374 0.000000 19 C 2.391302 1.355575 2.214635 0.000000 20 H 2.216682 2.206081 2.726308 1.090485 0.000000 21 C 2.736885 2.299406 3.371506 1.487963 2.277564 22 C 4.120731 1.487756 2.265394 2.305078 3.371337 23 O 3.811620 2.348239 3.378544 2.352281 3.385965 24 O 2.969976 3.503989 4.560335 2.503212 2.952246 25 O 5.234736 2.503537 2.932926 3.509516 4.557813 21 22 23 24 25 21 C 0.000000 22 C 2.277136 0.000000 23 O 1.413043 1.411698 0.000000 24 O 1.218813 3.407596 2.241889 0.000000 25 O 3.409166 1.219103 2.242872 4.449118 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.398764 0.716664 -0.886144 2 6 0 -1.501518 1.344415 0.050036 3 6 0 -1.392664 -1.319039 0.178232 4 6 0 -2.422132 -0.862814 -0.719182 5 1 0 -3.462843 1.021574 -0.679849 6 1 0 -2.164907 0.985654 -1.946453 7 1 0 -3.440178 -1.066214 -0.282506 8 1 0 -2.368452 -1.349077 -1.723831 9 6 0 -1.457077 0.881330 1.401186 10 1 0 -0.651927 1.373687 2.001352 11 1 0 -2.443345 1.071726 1.910819 12 6 0 -1.295047 -0.693947 1.483456 13 1 0 -0.341398 -0.960254 2.005361 14 1 0 -2.152764 -1.007397 2.141091 15 1 0 -0.669527 -2.084676 -0.113899 16 1 0 -0.813107 2.136228 -0.265102 17 6 0 0.773485 -0.665944 -1.229200 18 1 0 0.276219 -1.349128 -1.919913 19 6 0 0.819274 0.688775 -1.244152 20 1 0 0.381400 1.374689 -1.970063 21 6 0 1.727984 1.126190 -0.150101 22 6 0 1.669918 -1.150199 -0.145077 23 8 0 2.233131 -0.025046 0.495013 24 8 0 2.105938 2.202736 0.278506 25 8 0 1.999690 -2.245113 0.277566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1566327 0.7010540 0.5771434 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.7569228410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.002963 0.007679 0.000636 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.625111381737E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9999 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 0.000205632 -0.000983873 -0.000826465 2 6 -0.001508177 -0.007236266 0.007205037 3 6 0.004358746 -0.001900458 -0.008364285 4 6 0.000860534 0.001657008 -0.001462890 5 1 -0.000284388 0.000293455 0.000523068 6 1 0.000477453 0.000230980 0.000244112 7 1 -0.000352111 0.000527736 0.000646680 8 1 0.000565092 -0.000669828 0.000643175 9 6 0.001472503 0.003383793 -0.007924386 10 1 0.000293344 0.000790886 0.000116396 11 1 0.000902868 -0.000158248 -0.000635452 12 6 -0.006434500 0.003046781 0.005001837 13 1 0.000082492 -0.000762364 0.000462983 14 1 0.000096054 0.000931344 0.000592449 15 1 -0.000936406 0.001310276 -0.000393622 16 1 -0.000611939 0.000518177 0.002351591 17 6 -0.005541898 0.002418622 0.004658876 18 1 0.000280135 -0.000539624 -0.000254694 19 6 -0.002373007 -0.002797885 0.002478507 20 1 0.001093141 -0.000877084 -0.002138873 21 6 0.003804344 0.000404182 -0.001095698 22 6 0.004553999 0.001405788 -0.002332584 23 8 -0.000399267 -0.000463712 0.000357678 24 8 -0.000740142 0.000751081 0.000015804 25 8 0.000135498 -0.001280768 0.000130757 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364285 RMS 0.002598439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008864466 RMS 0.001189217 Search for a saddle point. Step number 29 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00980 -0.00118 0.00183 0.00367 0.00810 Eigenvalues --- 0.01063 0.01310 0.01342 0.01624 0.01954 Eigenvalues --- 0.02233 0.02528 0.02767 0.03000 0.03294 Eigenvalues --- 0.03489 0.03532 0.03627 0.03654 0.03801 Eigenvalues --- 0.03864 0.03897 0.04019 0.04247 0.04334 Eigenvalues --- 0.04580 0.05113 0.05526 0.05641 0.06306 Eigenvalues --- 0.06794 0.06932 0.07241 0.08107 0.08361 Eigenvalues --- 0.08754 0.09327 0.10941 0.11599 0.14620 Eigenvalues --- 0.17467 0.18950 0.21470 0.26182 0.29788 Eigenvalues --- 0.30611 0.31907 0.32197 0.32298 0.32588 Eigenvalues --- 0.32679 0.32747 0.33553 0.33702 0.34247 Eigenvalues --- 0.34407 0.34832 0.37406 0.39536 0.41092 Eigenvalues --- 0.45377 0.45763 0.55220 0.57026 0.63174 Eigenvalues --- 1.07925 1.19476 1.43449 1.50240 Eigenvectors required to have negative eigenvalues: R7 R11 D23 D24 D41 1 -0.51522 -0.51267 -0.19112 -0.18064 -0.18000 A18 D40 A12 D51 D5 1 0.17493 -0.17397 0.17059 0.16424 0.16385 RFO step: Lambda0=2.649663968D-04 Lambda=-1.98388473D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06689395 RMS(Int)= 0.00257933 Iteration 2 RMS(Cart)= 0.00300005 RMS(Int)= 0.00064266 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00064265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72249 -0.00046 0.00000 0.00549 0.00556 2.72805 R2 3.00173 0.00208 0.00000 -0.00952 -0.00932 2.99241 R3 2.12776 -0.00037 0.00000 -0.00239 -0.00239 2.12537 R4 2.11388 0.00001 0.00000 0.00396 0.00396 2.11784 R5 2.70041 0.00886 0.00000 0.03674 0.03665 2.73706 R6 2.07025 0.00075 0.00000 -0.00260 -0.00260 2.06765 R7 5.17207 -0.00127 0.00000 -0.16448 -0.16492 5.00716 R8 2.72101 -0.00038 0.00000 -0.00176 -0.00153 2.71948 R9 2.74100 -0.00708 0.00000 -0.02185 -0.02184 2.71916 R10 2.06532 0.00072 0.00000 0.00758 0.00758 2.07290 R11 5.03519 0.00308 0.00000 -0.04749 -0.04711 4.98808 R12 2.12834 -0.00036 0.00000 -0.00157 -0.00157 2.12676 R13 2.11164 0.00001 0.00000 0.00340 0.00340 2.11504 R14 2.11352 0.00024 0.00000 0.00145 0.00145 2.11497 R15 2.12852 0.00029 0.00000 -0.00261 -0.00261 2.12591 R16 2.99658 0.00193 0.00000 -0.01379 -0.01399 2.98260 R17 2.11510 -0.00033 0.00000 0.00562 0.00562 2.12072 R18 2.12660 -0.00044 0.00000 -0.00045 -0.00045 2.12615 R19 2.06240 -0.00048 0.00000 -0.00497 -0.00497 2.05742 R20 2.56167 0.00313 0.00000 0.02451 0.02472 2.58639 R21 2.81145 0.00396 0.00000 0.00140 0.00155 2.81300 R22 2.06072 -0.00035 0.00000 -0.00305 -0.00305 2.05767 R23 2.81184 0.00308 0.00000 0.00082 0.00088 2.81272 R24 2.67026 -0.00084 0.00000 -0.00521 -0.00552 2.66475 R25 2.30322 -0.00104 0.00000 -0.00026 -0.00026 2.30296 R26 2.66772 -0.00043 0.00000 -0.00553 -0.00578 2.66194 R27 2.30377 -0.00128 0.00000 -0.00032 -0.00032 2.30346 A1 1.95426 -0.00043 0.00000 0.00408 0.00221 1.95647 A2 1.92998 0.00100 0.00000 0.01617 0.01630 1.94628 A3 1.96164 -0.00064 0.00000 -0.01878 -0.01800 1.94363 A4 1.80916 -0.00036 0.00000 0.00749 0.00809 1.81725 A5 1.91964 0.00051 0.00000 -0.00070 -0.00037 1.91928 A6 1.88191 -0.00002 0.00000 -0.00632 -0.00651 1.87540 A7 2.08585 -0.00168 0.00000 -0.01736 -0.01800 2.06785 A8 2.11690 0.00006 0.00000 -0.00696 -0.00640 2.11050 A9 1.68751 0.00015 0.00000 -0.04436 -0.04359 1.64391 A10 2.07907 0.00157 0.00000 0.02400 0.02404 2.10310 A11 1.92101 0.00045 0.00000 0.03101 0.02985 1.95086 A12 1.05214 -0.00089 0.00000 0.01782 0.01745 1.06958 A13 2.06282 0.00061 0.00000 0.01453 0.01254 2.07536 A14 2.12755 -0.00044 0.00000 0.00297 0.00288 2.13042 A15 1.74606 -0.00161 0.00000 -0.01594 -0.01550 1.73056 A16 2.09198 -0.00015 0.00000 -0.01616 -0.01461 2.07736 A17 1.89123 0.00125 0.00000 -0.04068 -0.04042 1.85081 A18 1.03865 0.00041 0.00000 0.08331 0.08318 1.12184 A19 1.94986 0.00107 0.00000 0.00834 0.00667 1.95653 A20 1.80660 0.00033 0.00000 0.02118 0.02130 1.82790 A21 1.91505 -0.00119 0.00000 -0.01841 -0.01753 1.89752 A22 1.92559 -0.00048 0.00000 0.00016 0.00052 1.92610 A23 1.96939 0.00009 0.00000 -0.00522 -0.00501 1.96438 A24 1.88959 0.00016 0.00000 -0.00432 -0.00443 1.88516 A25 1.96829 0.00069 0.00000 -0.00216 -0.00149 1.96680 A26 1.92389 0.00085 0.00000 0.00376 0.00465 1.92854 A27 1.95429 -0.00171 0.00000 -0.00886 -0.01227 1.94202 A28 1.88930 -0.00049 0.00000 -0.00298 -0.00337 1.88592 A29 1.91338 -0.00004 0.00000 -0.01294 -0.01130 1.90208 A30 1.80690 0.00072 0.00000 0.02552 0.02594 1.83284 A31 1.95471 0.00197 0.00000 0.01860 0.01470 1.96941 A32 1.95455 -0.00053 0.00000 -0.01854 -0.01727 1.93728 A33 1.93321 -0.00075 0.00000 0.00634 0.00683 1.94004 A34 1.92582 -0.00098 0.00000 -0.00771 -0.00610 1.91972 A35 1.80199 -0.00005 0.00000 0.01206 0.01274 1.81473 A36 1.88666 0.00032 0.00000 -0.00913 -0.00966 1.87700 A37 1.38009 0.00004 0.00000 0.02619 0.02638 1.40648 A38 1.85276 0.00003 0.00000 -0.02597 -0.02618 1.82658 A39 1.59595 0.00012 0.00000 -0.01981 -0.02038 1.57558 A40 2.25751 0.00021 0.00000 -0.00715 -0.00690 2.25061 A41 2.13171 0.00131 0.00000 0.02112 0.02102 2.15274 A42 1.88912 -0.00150 0.00000 -0.01189 -0.01226 1.87686 A43 1.77781 -0.00013 0.00000 0.03768 0.03734 1.81516 A44 1.39348 -0.00081 0.00000 -0.06071 -0.06075 1.33272 A45 1.67071 0.00048 0.00000 -0.00757 -0.00756 1.66315 A46 2.24258 0.00104 0.00000 0.02409 0.02461 2.26719 A47 1.88210 -0.00039 0.00000 0.00004 -0.00011 1.88199 A48 2.15288 -0.00058 0.00000 -0.02001 -0.02115 2.13173 A49 1.89072 0.00047 0.00000 0.00224 0.00239 1.89312 A50 2.35689 -0.00009 0.00000 -0.00221 -0.00229 2.35460 A51 2.03557 -0.00038 0.00000 -0.00002 -0.00010 2.03547 A52 1.88743 0.00063 0.00000 0.00913 0.00943 1.89686 A53 2.35739 -0.00010 0.00000 -0.00429 -0.00444 2.35295 A54 2.03836 -0.00053 0.00000 -0.00484 -0.00499 2.03338 A55 1.87520 0.00080 0.00000 0.00095 0.00074 1.87594 D1 -0.72245 0.00058 0.00000 0.06212 0.06193 -0.66052 D2 2.36242 -0.00046 0.00000 0.05618 0.05575 2.41817 D3 1.33007 0.00052 0.00000 0.06165 0.06149 1.39156 D4 1.28558 0.00049 0.00000 0.08387 0.08371 1.36929 D5 -1.91274 -0.00055 0.00000 0.07793 0.07753 -1.83521 D6 -2.94509 0.00043 0.00000 0.08340 0.08328 -2.86181 D7 -2.89353 0.00073 0.00000 0.07436 0.07441 -2.81911 D8 0.19134 -0.00030 0.00000 0.06842 0.06824 0.25957 D9 -0.84101 0.00067 0.00000 0.07389 0.07398 -0.76703 D10 -0.15913 0.00071 0.00000 -0.08304 -0.08337 -0.24250 D11 1.91265 0.00087 0.00000 -0.06634 -0.06652 1.84613 D12 -2.35681 0.00071 0.00000 -0.06850 -0.06863 -2.42545 D13 -2.23983 -0.00004 0.00000 -0.10882 -0.10896 -2.34879 D14 -0.16804 0.00011 0.00000 -0.09212 -0.09212 -0.26016 D15 1.84567 -0.00005 0.00000 -0.09428 -0.09423 1.75145 D16 2.03516 -0.00006 0.00000 -0.10509 -0.10547 1.92968 D17 -2.17625 0.00010 0.00000 -0.08840 -0.08863 -2.26487 D18 -0.16253 -0.00007 0.00000 -0.09056 -0.09074 -0.25327 D19 3.03887 -0.00106 0.00000 0.03874 0.03793 3.07680 D20 -1.13055 -0.00061 0.00000 0.03612 0.03589 -1.09466 D21 0.87096 -0.00022 0.00000 0.06458 0.06335 0.93431 D22 -0.04723 0.00000 0.00000 0.04553 0.04507 -0.00217 D23 2.06653 0.00045 0.00000 0.04291 0.04303 2.10956 D24 -2.21514 0.00085 0.00000 0.07136 0.07049 -2.14466 D25 1.11136 -0.00058 0.00000 0.08374 0.08343 1.19479 D26 -3.05806 -0.00013 0.00000 0.08112 0.08140 -2.97666 D27 -1.05655 0.00027 0.00000 0.10958 0.10885 -0.94770 D28 -1.06226 0.00025 0.00000 0.01466 0.01477 -1.04749 D29 1.16265 0.00122 0.00000 0.02916 0.02912 1.19176 D30 -2.97531 0.00055 0.00000 0.00974 0.01009 -2.96522 D31 1.11606 -0.00140 0.00000 -0.01611 -0.01741 1.09864 D32 -2.94222 -0.00043 0.00000 -0.00162 -0.00307 -2.94529 D33 -0.79699 -0.00110 0.00000 -0.02103 -0.02210 -0.81909 D34 3.08540 0.00007 0.00000 0.00012 0.00025 3.08565 D35 -0.97287 0.00105 0.00000 0.01461 0.01459 -0.95828 D36 1.17236 0.00038 0.00000 -0.00480 -0.00444 1.16792 D37 0.89882 0.00075 0.00000 0.00104 0.00051 0.89933 D38 -1.10074 0.00000 0.00000 -0.02997 -0.03012 -1.13087 D39 3.06633 0.00007 0.00000 -0.02094 -0.02138 3.04495 D40 -2.19852 0.00049 0.00000 -0.03344 -0.03379 -2.23232 D41 2.08510 -0.00027 0.00000 -0.06445 -0.06443 2.02067 D42 -0.03101 -0.00019 0.00000 -0.05542 -0.05569 -0.08669 D43 -1.14754 0.00004 0.00000 0.05524 0.05497 -1.09257 D44 3.13608 -0.00071 0.00000 0.02423 0.02434 -3.12276 D45 1.01997 -0.00063 0.00000 0.03326 0.03308 1.05305 D46 -0.75154 0.00023 0.00000 0.12677 0.12741 -0.62413 D47 -2.92571 0.00042 0.00000 0.13694 0.13759 -2.78812 D48 1.24990 0.00089 0.00000 0.15682 0.15681 1.40672 D49 2.34673 0.00048 0.00000 0.16101 0.16109 2.50782 D50 0.17256 0.00067 0.00000 0.17118 0.17127 0.34383 D51 -1.93501 0.00114 0.00000 0.19105 0.19050 -1.74451 D52 1.21589 -0.00057 0.00000 0.08563 0.08611 1.30200 D53 -0.95828 -0.00038 0.00000 0.09579 0.09629 -0.86199 D54 -3.06585 0.00009 0.00000 0.11567 0.11551 -2.95034 D55 -1.04074 -0.00008 0.00000 0.00626 0.00603 -1.03471 D56 1.19413 0.00014 0.00000 0.00497 0.00472 1.19885 D57 3.10466 -0.00140 0.00000 -0.01712 -0.01699 3.08767 D58 3.07212 -0.00049 0.00000 0.01595 0.01618 3.08830 D59 -0.97619 -0.00027 0.00000 0.01466 0.01487 -0.96132 D60 0.93433 -0.00180 0.00000 -0.00743 -0.00683 0.92750 D61 1.07516 0.00027 0.00000 0.00650 0.00688 1.08204 D62 -2.97316 0.00049 0.00000 0.00521 0.00558 -2.96758 D63 -1.06263 -0.00104 0.00000 -0.01688 -0.01613 -1.07876 D64 -0.12244 -0.00030 0.00000 -0.15278 -0.15271 -0.27515 D65 2.06759 -0.00028 0.00000 -0.16910 -0.16912 1.89847 D66 -2.20293 -0.00036 0.00000 -0.17669 -0.17632 -2.37926 D67 -2.32069 0.00008 0.00000 -0.13366 -0.13374 -2.45443 D68 -0.13065 0.00010 0.00000 -0.14998 -0.15016 -0.28081 D69 1.88201 0.00002 0.00000 -0.15757 -0.15736 1.72465 D70 1.94969 0.00029 0.00000 -0.13760 -0.13800 1.81169 D71 -2.14346 0.00031 0.00000 -0.15391 -0.15441 -2.29787 D72 -0.13080 0.00023 0.00000 -0.16151 -0.16161 -0.29241 D73 -0.07154 -0.00066 0.00000 -0.01842 -0.01857 -0.09011 D74 -1.57902 0.00032 0.00000 0.02637 0.02666 -1.55236 D75 1.67481 -0.00029 0.00000 -0.01290 -0.01309 1.66171 D76 1.48156 -0.00053 0.00000 -0.00693 -0.00690 1.47466 D77 -0.02592 0.00044 0.00000 0.03787 0.03834 0.01242 D78 -3.05528 -0.00016 0.00000 -0.00140 -0.00142 -3.05670 D79 -1.76568 -0.00030 0.00000 0.01696 0.01684 -1.74884 D80 3.01002 0.00068 0.00000 0.06175 0.06208 3.07210 D81 -0.01933 0.00007 0.00000 0.02248 0.02232 0.00299 D82 -1.86158 -0.00003 0.00000 0.01600 0.01597 -1.84561 D83 1.28188 0.00007 0.00000 0.01640 0.01627 1.29814 D84 3.06046 0.00000 0.00000 -0.00016 0.00021 3.06066 D85 -0.07927 0.00010 0.00000 0.00024 0.00050 -0.07877 D86 0.01532 -0.00015 0.00000 -0.02011 -0.02001 -0.00469 D87 -3.12441 -0.00005 0.00000 -0.01971 -0.01971 3.13906 D88 1.83982 0.00003 0.00000 0.02003 0.01965 1.85947 D89 -1.30379 0.00017 0.00000 0.02374 0.02327 -1.28052 D90 0.01711 0.00007 0.00000 -0.01747 -0.01746 -0.00035 D91 -3.12650 0.00022 0.00000 -0.01377 -0.01384 -3.14034 D92 -3.01934 -0.00063 0.00000 -0.05765 -0.05695 -3.07629 D93 0.12024 -0.00048 0.00000 -0.05395 -0.05333 0.06691 D94 -0.00725 -0.00016 0.00000 0.00462 0.00465 -0.00259 D95 3.13594 -0.00027 0.00000 0.00169 0.00179 3.13773 D96 -0.00428 0.00018 0.00000 0.00861 0.00869 0.00441 D97 3.13584 0.00010 0.00000 0.00829 0.00845 -3.13889 Item Value Threshold Converged? Maximum Force 0.008864 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.339878 0.001800 NO RMS Displacement 0.066755 0.001200 NO Predicted change in Energy=-1.479640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.990791 -2.259418 -2.735362 2 6 0 3.401251 -2.360378 -3.025967 3 6 0 2.502341 0.171683 -3.083652 4 6 0 1.440429 -0.791320 -2.957428 5 1 0 1.378938 -2.890833 -3.436717 6 1 0 1.763595 -2.599539 -1.691957 7 1 0 0.848616 -0.849034 -3.912954 8 1 0 0.732768 -0.543477 -2.126486 9 6 0 3.932116 -1.605745 -4.142454 10 1 0 5.042887 -1.702364 -4.239660 11 1 0 3.466480 -1.949406 -5.107165 12 6 0 3.557744 -0.076620 -4.029672 13 1 0 4.471669 0.524710 -3.779562 14 1 0 3.242367 0.203580 -5.072696 15 1 0 2.536794 1.083672 -2.475091 16 1 0 4.067158 -2.944904 -2.384037 17 6 0 3.590162 -0.086953 -0.692602 18 1 0 2.584231 0.208984 -0.399545 19 6 0 4.151816 -1.335032 -0.700868 20 1 0 3.719918 -2.297129 -0.429810 21 6 0 5.585512 -1.187174 -1.072452 22 6 0 4.653919 0.886055 -1.063461 23 8 0 5.853483 0.181099 -1.283334 24 8 0 6.518625 -1.956176 -1.224450 25 8 0 4.699920 2.095747 -1.206060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443620 0.000000 3 C 2.508633 2.687508 0.000000 4 C 1.583516 2.512262 1.439084 0.000000 5 H 1.124699 2.130691 3.281111 2.154403 0.000000 6 H 1.120712 2.125722 3.187826 2.230585 1.810248 7 H 2.163439 3.096264 2.112916 1.125435 2.162634 8 H 2.213098 3.351268 2.135183 1.119229 2.764836 9 C 2.485143 1.448389 2.514870 2.876817 2.944186 10 H 3.447972 2.144995 3.361961 3.930881 3.934679 11 H 2.810554 2.122390 3.085967 3.172919 2.834521 12 C 2.982479 2.499493 1.438917 2.478613 3.608127 13 H 3.872528 3.168191 2.118294 3.405327 4.620439 14 H 3.618829 3.284543 2.122488 2.951468 3.965373 15 H 3.397368 3.593360 1.096931 2.224918 4.249946 16 H 2.214637 1.094156 3.556856 3.444765 2.887487 17 C 3.383852 3.263241 2.639577 3.201081 4.503490 18 H 3.449814 3.763939 2.685615 2.975173 4.503999 19 C 3.108646 2.649674 3.266284 3.569216 4.194548 20 H 2.882165 2.616406 3.823663 3.721879 3.856703 21 C 4.103290 3.156522 3.923947 4.570727 5.117369 22 C 4.447640 3.994989 3.036575 4.089892 5.533780 23 O 4.794256 3.938187 3.804127 4.819048 5.839124 24 O 4.782895 3.623102 4.910697 5.490735 5.673102 25 O 5.352158 4.985545 3.472279 4.693264 6.393022 6 7 8 9 10 6 H 0.000000 7 H 2.972252 0.000000 8 H 2.340686 1.816109 0.000000 9 C 3.419801 3.183277 3.927896 0.000000 10 H 4.248467 4.292648 4.938183 1.119195 0.000000 11 H 3.871193 3.080613 4.281853 1.124983 1.816221 12 C 3.879304 2.819507 3.438104 1.578321 2.211965 13 H 4.631705 3.877045 4.225288 2.227476 2.344747 14 H 4.633965 2.860602 3.941615 2.148199 2.751081 15 H 3.844110 2.941555 2.454312 3.458322 4.142005 16 H 2.429949 4.133917 4.117200 2.214410 2.437066 17 C 3.263150 4.297384 3.229418 3.784857 4.159517 18 H 3.198683 4.059040 2.641295 4.372574 4.944161 19 C 2.878339 4.633014 3.787985 3.459201 3.667696 20 H 2.347694 4.740638 3.857081 3.782429 4.076635 21 C 4.121360 5.533622 5.007440 3.511956 3.254392 22 C 4.571471 5.060680 4.306856 4.026198 4.115756 23 O 4.962469 5.746718 5.240003 3.880597 3.597827 24 O 4.821077 6.372034 6.023747 3.915045 3.366558 25 O 5.559120 5.552617 4.852936 4.786750 4.872986 11 12 13 14 15 11 H 0.000000 12 C 2.162556 0.000000 13 H 2.982313 1.122235 0.000000 14 H 2.164893 1.125111 1.812872 0.000000 15 H 4.122098 2.192108 2.399547 2.831951 0.000000 16 H 2.960955 3.345843 3.761560 4.221625 4.310421 17 C 4.792953 3.337243 3.268104 4.403475 2.378490 18 H 5.253447 3.769233 3.884150 4.719271 2.252826 19 C 4.501400 3.607971 3.610997 4.723061 3.406801 20 H 4.697105 4.232725 4.443955 5.295091 4.124654 21 C 4.620629 3.753708 3.391112 4.840091 4.052015 22 C 5.079508 3.305564 2.746086 4.304907 2.552249 23 O 4.985832 3.588761 2.873783 4.601923 3.638042 24 O 4.938736 4.490970 4.107726 5.496126 5.163309 25 O 5.753543 3.741193 3.023767 4.544847 2.704413 16 17 18 19 20 16 H 0.000000 17 C 3.355050 0.000000 18 H 4.010523 1.088742 0.000000 19 C 2.330647 1.368657 2.220833 0.000000 20 H 2.087868 2.229523 2.751600 1.088870 0.000000 21 C 2.667446 2.310020 3.377832 1.488429 2.263940 22 C 4.094442 1.488576 2.276581 2.305820 3.377355 23 O 3.764890 2.354450 3.386719 2.352358 3.379676 24 O 2.886506 3.514647 4.565943 2.502348 2.929242 25 O 5.214995 2.501875 2.947284 3.510823 4.567310 21 22 23 24 25 21 C 0.000000 22 C 2.272933 0.000000 23 O 1.410124 1.408638 0.000000 24 O 1.218674 3.403134 2.239157 0.000000 25 O 3.402895 1.218936 2.236639 4.441407 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.339477 0.679478 -0.908139 2 6 0 -1.475060 1.343523 0.038364 3 6 0 -1.355586 -1.335392 0.216804 4 6 0 -2.399644 -0.884071 -0.664794 5 1 0 -3.407111 1.015593 -0.797990 6 1 0 -2.027776 0.890778 -1.963690 7 1 0 -3.408949 -1.062736 -0.200051 8 1 0 -2.378409 -1.402983 -1.656234 9 6 0 -1.463671 0.876168 1.409233 10 1 0 -0.713529 1.413746 2.042396 11 1 0 -2.476824 1.010114 1.879518 12 6 0 -1.180439 -0.674776 1.483055 13 1 0 -0.152059 -0.857898 1.893317 14 1 0 -1.920496 -1.050300 2.242774 15 1 0 -0.684046 -2.160569 -0.050356 16 1 0 -0.799043 2.142102 -0.281711 17 6 0 0.741668 -0.678270 -1.245073 18 1 0 0.247439 -1.357398 -1.937809 19 6 0 0.751238 0.690348 -1.241374 20 1 0 0.264824 1.394052 -1.915051 21 6 0 1.668582 1.136774 -0.157582 22 6 0 1.651033 -1.136091 -0.159111 23 8 0 2.198843 -0.005170 0.477428 24 8 0 2.033247 2.218189 0.269883 25 8 0 2.000924 -2.223100 0.267262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1574312 0.7254580 0.5936678 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.2539596416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.003856 -0.004573 -0.005607 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.642275256450E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 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 -0.000159046 0.000411391 0.000021533 2 6 0.001405688 0.004049055 -0.003328758 3 6 -0.001248614 0.002274376 0.004460687 4 6 -0.002205417 -0.001017789 0.001682733 5 1 0.000337924 0.000398166 -0.000592019 6 1 -0.000446334 0.000045822 -0.000207863 7 1 0.000264542 -0.000734939 -0.000164809 8 1 0.000141838 0.000257462 -0.000033055 9 6 -0.001975957 -0.002382691 0.004293948 10 1 -0.000281528 -0.000054587 0.000600972 11 1 -0.000285288 -0.000035273 0.000328491 12 6 0.005353599 -0.001495055 -0.004315226 13 1 0.000418200 0.000246178 -0.000254832 14 1 -0.000219676 -0.000220119 -0.000374270 15 1 -0.001413447 -0.000964689 0.000673393 16 1 0.001065334 -0.001247497 -0.001891015 17 6 0.002389899 -0.010743531 -0.002203802 18 1 0.000158395 0.000779383 0.000082163 19 6 -0.005058177 0.007287643 -0.001538538 20 1 -0.000535447 0.000727679 0.002519090 21 6 0.000757018 0.000072943 -0.000041826 22 6 0.000129573 0.001680645 0.001325005 23 8 0.000996570 -0.000178669 -0.000446828 24 8 0.000596959 -0.000519710 -0.000132113 25 8 -0.000186608 0.001363807 -0.000463060 ------------------------------------------------------------------- Cartesian Forces: Max 0.010743531 RMS 0.002247865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007240515 RMS 0.000995414 Search for a saddle point. Step number 30 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01096 -0.00022 0.00186 0.00367 0.00820 Eigenvalues --- 0.01086 0.01314 0.01343 0.01660 0.01959 Eigenvalues --- 0.02246 0.02555 0.02762 0.02985 0.03274 Eigenvalues --- 0.03489 0.03543 0.03637 0.03653 0.03814 Eigenvalues --- 0.03866 0.03892 0.04066 0.04252 0.04356 Eigenvalues --- 0.04582 0.05110 0.05520 0.05616 0.06307 Eigenvalues --- 0.06796 0.06932 0.07243 0.08112 0.08365 Eigenvalues --- 0.08742 0.09316 0.10922 0.11529 0.14536 Eigenvalues --- 0.17384 0.18931 0.21482 0.26208 0.29826 Eigenvalues --- 0.30585 0.31880 0.32197 0.32298 0.32590 Eigenvalues --- 0.32696 0.32747 0.33552 0.33700 0.34197 Eigenvalues --- 0.34397 0.34798 0.37430 0.39495 0.41088 Eigenvalues --- 0.45192 0.45829 0.55090 0.57032 0.63150 Eigenvalues --- 1.07921 1.19472 1.43449 1.50254 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 -0.51467 -0.50652 0.19221 0.17957 -0.17546 A12 D5 D23 D40 D49 1 0.17425 0.17289 -0.17152 -0.16962 0.16578 RFO step: Lambda0=1.824786609D-04 Lambda=-9.31538658D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06373549 RMS(Int)= 0.00243922 Iteration 2 RMS(Cart)= 0.00294700 RMS(Int)= 0.00066387 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00066386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72805 0.00035 0.00000 -0.00331 -0.00332 2.72473 R2 2.99241 -0.00175 0.00000 0.00269 0.00287 2.99528 R3 2.12537 -0.00004 0.00000 0.00061 0.00061 2.12599 R4 2.11784 -0.00012 0.00000 -0.00191 -0.00191 2.11593 R5 2.73706 -0.00510 0.00000 -0.01118 -0.01126 2.72580 R6 2.06765 0.00021 0.00000 0.00166 0.00166 2.06931 R7 5.00716 0.00110 0.00000 0.06503 0.06481 5.07197 R8 2.71948 0.00112 0.00000 0.00235 0.00251 2.72199 R9 2.71916 0.00583 0.00000 0.00607 0.00608 2.72524 R10 2.07290 -0.00047 0.00000 -0.00281 -0.00281 2.07009 R11 4.98808 -0.00169 0.00000 0.01861 0.01879 5.00686 R12 2.12676 0.00004 0.00000 0.00022 0.00022 2.12698 R13 2.11504 -0.00006 0.00000 -0.00065 -0.00065 2.11438 R14 2.11497 -0.00033 0.00000 0.00065 0.00065 2.11562 R15 2.12591 -0.00015 0.00000 0.00030 0.00030 2.12621 R16 2.98260 -0.00085 0.00000 0.00736 0.00726 2.98985 R17 2.12072 0.00042 0.00000 -0.00256 -0.00256 2.11815 R18 2.12615 0.00035 0.00000 0.00014 0.00014 2.12629 R19 2.05742 0.00009 0.00000 0.00146 0.00146 2.05888 R20 2.58639 -0.00724 0.00000 -0.01206 -0.01205 2.57434 R21 2.81300 0.00204 0.00000 0.00002 0.00005 2.81305 R22 2.05767 0.00020 0.00000 0.00118 0.00118 2.05884 R23 2.81272 0.00179 0.00000 0.00000 0.00004 2.81277 R24 2.66475 0.00016 0.00000 0.00123 0.00115 2.66590 R25 2.30296 0.00080 0.00000 0.00012 0.00012 2.30308 R26 2.66194 0.00062 0.00000 0.00261 0.00251 2.66445 R27 2.30346 0.00140 0.00000 0.00007 0.00007 2.30352 A1 1.95647 0.00066 0.00000 0.00704 0.00409 1.96056 A2 1.94628 -0.00046 0.00000 -0.00974 -0.00906 1.93722 A3 1.94363 0.00023 0.00000 0.00645 0.00739 1.95102 A4 1.81725 -0.00011 0.00000 -0.00323 -0.00233 1.81492 A5 1.91928 -0.00058 0.00000 -0.00765 -0.00668 1.91260 A6 1.87540 0.00022 0.00000 0.00632 0.00588 1.88128 A7 2.06785 0.00096 0.00000 0.00848 0.00767 2.07552 A8 2.11050 0.00016 0.00000 0.00088 0.00141 2.11191 A9 1.64391 -0.00038 0.00000 0.04033 0.04068 1.68459 A10 2.10310 -0.00108 0.00000 -0.00915 -0.00891 2.09419 A11 1.95086 -0.00038 0.00000 -0.03575 -0.03612 1.91474 A12 1.06958 0.00119 0.00000 -0.00796 -0.00788 1.06170 A13 2.07536 0.00009 0.00000 -0.00077 -0.00198 2.07338 A14 2.13042 -0.00079 0.00000 -0.01013 -0.00979 2.12063 A15 1.73056 0.00046 0.00000 -0.01095 -0.01065 1.71991 A16 2.07736 0.00070 0.00000 0.01084 0.01169 2.08905 A17 1.85081 -0.00095 0.00000 0.03050 0.03031 1.88111 A18 1.12184 0.00021 0.00000 -0.02555 -0.02571 1.09612 A19 1.95653 -0.00096 0.00000 0.00758 0.00486 1.96139 A20 1.82790 -0.00027 0.00000 -0.01208 -0.01144 1.81646 A21 1.89752 0.00061 0.00000 0.00599 0.00710 1.90462 A22 1.92610 0.00048 0.00000 0.00071 0.00141 1.92751 A23 1.96438 0.00014 0.00000 -0.00430 -0.00358 1.96079 A24 1.88516 0.00001 0.00000 0.00149 0.00110 1.88626 A25 1.96680 -0.00062 0.00000 -0.00864 -0.00759 1.95921 A26 1.92854 -0.00057 0.00000 0.00014 0.00100 1.92954 A27 1.94202 0.00147 0.00000 0.01696 0.01337 1.95539 A28 1.88592 0.00048 0.00000 0.00189 0.00134 1.88727 A29 1.90208 -0.00050 0.00000 0.00149 0.00302 1.90509 A30 1.83284 -0.00025 0.00000 -0.01240 -0.01163 1.82122 A31 1.96941 -0.00204 0.00000 0.00195 -0.00174 1.96767 A32 1.93728 0.00078 0.00000 0.00819 0.00925 1.94653 A33 1.94004 0.00053 0.00000 -0.00695 -0.00603 1.93401 A34 1.91972 0.00045 0.00000 -0.00768 -0.00622 1.91350 A35 1.81473 0.00064 0.00000 -0.00281 -0.00193 1.81280 A36 1.87700 -0.00032 0.00000 0.00670 0.00616 1.88316 A37 1.40648 -0.00023 0.00000 -0.01067 -0.01045 1.39603 A38 1.82658 0.00079 0.00000 0.01241 0.01194 1.83852 A39 1.57558 -0.00051 0.00000 0.00422 0.00428 1.57985 A40 2.25061 -0.00006 0.00000 0.00418 0.00423 2.25484 A41 2.15274 -0.00107 0.00000 -0.00906 -0.00910 2.14364 A42 1.87686 0.00111 0.00000 0.00439 0.00437 1.88123 A43 1.81516 0.00037 0.00000 -0.01183 -0.01249 1.80266 A44 1.33272 0.00073 0.00000 0.03424 0.03456 1.36728 A45 1.66315 -0.00071 0.00000 -0.01698 -0.01675 1.64640 A46 2.26719 -0.00080 0.00000 -0.00703 -0.00702 2.26017 A47 1.88199 0.00066 0.00000 0.00068 0.00057 1.88256 A48 2.13173 0.00009 0.00000 0.00561 0.00567 2.13740 A49 1.89312 0.00000 0.00000 -0.00070 -0.00061 1.89251 A50 2.35460 -0.00001 0.00000 0.00039 0.00035 2.35494 A51 2.03547 0.00002 0.00000 0.00031 0.00026 2.03573 A52 1.89686 -0.00051 0.00000 -0.00332 -0.00327 1.89359 A53 2.35295 0.00007 0.00000 0.00131 0.00128 2.35423 A54 2.03338 0.00044 0.00000 0.00202 0.00199 2.03537 A55 1.87594 -0.00125 0.00000 -0.00102 -0.00108 1.87485 D1 -0.66052 -0.00040 0.00000 -0.07112 -0.07088 -0.73140 D2 2.41817 0.00039 0.00000 -0.06784 -0.06803 2.35014 D3 1.39156 -0.00074 0.00000 -0.08451 -0.08441 1.30715 D4 1.36929 -0.00041 0.00000 -0.07697 -0.07706 1.29223 D5 -1.83521 0.00037 0.00000 -0.07370 -0.07420 -1.90941 D6 -2.86181 -0.00076 0.00000 -0.09036 -0.09059 -2.95240 D7 -2.81911 -0.00029 0.00000 -0.07116 -0.07074 -2.88986 D8 0.25957 0.00049 0.00000 -0.06788 -0.06789 0.19168 D9 -0.76703 -0.00063 0.00000 -0.08455 -0.08427 -0.85130 D10 -0.24250 -0.00010 0.00000 0.12269 0.12271 -0.11978 D11 1.84613 -0.00020 0.00000 0.12014 0.11992 1.96605 D12 -2.42545 -0.00005 0.00000 0.11852 0.11863 -2.30682 D13 -2.34879 0.00017 0.00000 0.13267 0.13289 -2.21589 D14 -0.26016 0.00007 0.00000 0.13012 0.13010 -0.13006 D15 1.75145 0.00022 0.00000 0.12850 0.12881 1.88026 D16 1.92968 0.00023 0.00000 0.13046 0.13027 2.05996 D17 -2.26487 0.00013 0.00000 0.12790 0.12748 -2.13739 D18 -0.25327 0.00028 0.00000 0.12629 0.12619 -0.12707 D19 3.07680 0.00039 0.00000 -0.06325 -0.06407 3.01273 D20 -1.09466 0.00017 0.00000 -0.06667 -0.06684 -1.16150 D21 0.93431 0.00040 0.00000 -0.07156 -0.07244 0.86187 D22 -0.00217 -0.00044 0.00000 -0.06689 -0.06727 -0.06944 D23 2.10956 -0.00066 0.00000 -0.07030 -0.07005 2.03952 D24 -2.14466 -0.00043 0.00000 -0.07519 -0.07564 -2.22029 D25 1.19479 0.00056 0.00000 -0.09509 -0.09518 1.09961 D26 -2.97666 0.00034 0.00000 -0.09851 -0.09795 -3.07462 D27 -0.94770 0.00057 0.00000 -0.10340 -0.10355 -1.05124 D28 -1.04749 0.00001 0.00000 -0.01590 -0.01521 -1.06270 D29 1.19176 -0.00076 0.00000 -0.01754 -0.01672 1.17504 D30 -2.96522 -0.00054 0.00000 -0.00932 -0.00878 -2.97400 D31 1.09864 0.00077 0.00000 0.00242 0.00135 1.09999 D32 -2.94529 0.00000 0.00000 0.00078 -0.00017 -2.94546 D33 -0.81909 0.00023 0.00000 0.00901 0.00778 -0.81131 D34 3.08565 -0.00009 0.00000 0.00539 0.00550 3.09115 D35 -0.95828 -0.00086 0.00000 0.00375 0.00399 -0.95430 D36 1.16792 -0.00063 0.00000 0.01197 0.01193 1.17985 D37 0.89933 -0.00053 0.00000 -0.04714 -0.04774 0.85159 D38 -1.13087 0.00009 0.00000 -0.03725 -0.03740 -1.16827 D39 3.04495 -0.00035 0.00000 -0.03674 -0.03737 3.00758 D40 -2.23232 -0.00034 0.00000 -0.04066 -0.04088 -2.27319 D41 2.02067 0.00028 0.00000 -0.03076 -0.03054 1.99013 D42 -0.08669 -0.00016 0.00000 -0.03025 -0.03051 -0.11720 D43 -1.09257 0.00028 0.00000 -0.07656 -0.07660 -1.16917 D44 -3.12276 0.00090 0.00000 -0.06667 -0.06626 3.09416 D45 1.05305 0.00046 0.00000 -0.06615 -0.06623 0.98682 D46 -0.62413 -0.00018 0.00000 -0.09770 -0.09709 -0.72122 D47 -2.78812 0.00014 0.00000 -0.09532 -0.09467 -2.88279 D48 1.40672 -0.00033 0.00000 -0.10459 -0.10458 1.30214 D49 2.50782 -0.00038 0.00000 -0.10411 -0.10394 2.40388 D50 0.34383 -0.00005 0.00000 -0.10173 -0.10153 0.24230 D51 -1.74451 -0.00052 0.00000 -0.11100 -0.11143 -1.85595 D52 1.30200 -0.00023 0.00000 -0.09058 -0.09027 1.21173 D53 -0.86199 0.00010 0.00000 -0.08820 -0.08785 -0.94984 D54 -2.95034 -0.00037 0.00000 -0.09748 -0.09776 -3.04810 D55 -1.03471 0.00018 0.00000 -0.01528 -0.01596 -1.05068 D56 1.19885 0.00006 0.00000 -0.01320 -0.01384 1.18501 D57 3.08767 0.00114 0.00000 -0.00635 -0.00692 3.08075 D58 3.08830 0.00023 0.00000 -0.02124 -0.02061 3.06769 D59 -0.96132 0.00012 0.00000 -0.01915 -0.01848 -0.97981 D60 0.92750 0.00120 0.00000 -0.01230 -0.01157 0.91593 D61 1.08204 -0.00094 0.00000 -0.01881 -0.01870 1.06334 D62 -2.96758 -0.00106 0.00000 -0.01672 -0.01657 -2.98415 D63 -1.07876 0.00003 0.00000 -0.00987 -0.00965 -1.08841 D64 -0.27515 0.00008 0.00000 0.14866 0.14885 -0.12630 D65 1.89847 -0.00004 0.00000 0.15496 0.15494 2.05341 D66 -2.37926 0.00012 0.00000 0.15782 0.15829 -2.22097 D67 -2.45443 0.00021 0.00000 0.14691 0.14707 -2.30736 D68 -0.28081 0.00009 0.00000 0.15320 0.15315 -0.12766 D69 1.72465 0.00025 0.00000 0.15607 0.15650 1.88115 D70 1.81169 0.00002 0.00000 0.15036 0.15005 1.96175 D71 -2.29787 -0.00010 0.00000 0.15666 0.15614 -2.14173 D72 -0.29241 0.00006 0.00000 0.15952 0.15949 -0.13292 D73 -0.09011 0.00030 0.00000 0.02361 0.02351 -0.06660 D74 -1.55236 -0.00084 0.00000 -0.01061 -0.01047 -1.56283 D75 1.66171 -0.00014 0.00000 0.00081 0.00077 1.66249 D76 1.47466 0.00062 0.00000 0.02070 0.02055 1.49522 D77 0.01242 -0.00052 0.00000 -0.01352 -0.01342 -0.00100 D78 -3.05670 0.00018 0.00000 -0.00210 -0.00218 -3.05888 D79 -1.74884 0.00026 0.00000 0.01353 0.01342 -1.73542 D80 3.07210 -0.00088 0.00000 -0.02069 -0.02056 3.05154 D81 0.00299 -0.00018 0.00000 -0.00927 -0.00932 -0.00633 D82 -1.84561 -0.00043 0.00000 -0.00698 -0.00661 -1.85222 D83 1.29814 -0.00066 0.00000 -0.00903 -0.00873 1.28941 D84 3.06066 0.00005 0.00000 0.00191 0.00197 3.06263 D85 -0.07877 -0.00017 0.00000 -0.00013 -0.00016 -0.07893 D86 -0.00469 0.00034 0.00000 0.00788 0.00783 0.00314 D87 3.13906 0.00011 0.00000 0.00583 0.00571 -3.13842 D88 1.85947 0.00023 0.00000 -0.01090 -0.01136 1.84811 D89 -1.28052 0.00007 0.00000 -0.01054 -0.01094 -1.29146 D90 -0.00035 -0.00003 0.00000 0.00776 0.00787 0.00752 D91 -3.14034 -0.00020 0.00000 0.00812 0.00829 -3.13205 D92 -3.07629 0.00064 0.00000 0.01872 0.01876 -3.05753 D93 0.06691 0.00048 0.00000 0.01908 0.01918 0.08609 D94 -0.00259 0.00024 0.00000 -0.00270 -0.00283 -0.00542 D95 3.13773 0.00037 0.00000 -0.00299 -0.00316 3.13457 D96 0.00441 -0.00036 0.00000 -0.00293 -0.00280 0.00161 D97 -3.13889 -0.00018 0.00000 -0.00131 -0.00111 -3.14001 Item Value Threshold Converged? Maximum Force 0.007241 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.275367 0.001800 NO RMS Displacement 0.063614 0.001200 NO Predicted change in Energy=-5.091224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.975130 -2.272293 -2.795255 2 6 0 3.395472 -2.357454 -3.028384 3 6 0 2.494131 0.172382 -3.077830 4 6 0 1.432643 -0.788021 -2.917640 5 1 0 1.402904 -2.836725 -3.582435 6 1 0 1.691709 -2.694412 -1.797648 7 1 0 0.780489 -0.809677 -3.834749 8 1 0 0.783270 -0.561102 -2.035188 9 6 0 3.972934 -1.589974 -4.104544 10 1 0 5.091613 -1.633808 -4.103821 11 1 0 3.608326 -1.968287 -5.099472 12 6 0 3.512693 -0.076676 -4.067906 13 1 0 4.404736 0.584729 -3.915686 14 1 0 3.116748 0.109916 -5.104463 15 1 0 2.550140 1.072671 -2.456269 16 1 0 4.040828 -2.947721 -2.369446 17 6 0 3.611432 -0.073583 -0.688042 18 1 0 2.611485 0.246999 -0.397572 19 6 0 4.153853 -1.323099 -0.670701 20 1 0 3.707414 -2.268144 -0.363167 21 6 0 5.586708 -1.204208 -1.055774 22 6 0 4.684303 0.882526 -1.076288 23 8 0 5.873938 0.156798 -1.290988 24 8 0 6.506480 -1.990144 -1.202878 25 8 0 4.744151 2.089334 -1.237294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441865 0.000000 3 C 2.515084 2.686063 0.000000 4 C 1.585034 2.515569 1.440414 0.000000 5 H 1.125023 2.122970 3.240389 2.154071 0.000000 6 H 1.119702 2.128629 3.240564 2.226168 1.813595 7 H 2.155681 3.143879 2.115168 1.125549 2.135412 8 H 2.219551 3.322186 2.133576 1.118883 2.820705 9 C 2.484153 1.442431 2.519305 2.916325 2.903797 10 H 3.439837 2.134742 3.325942 3.938330 3.914770 11 H 2.840628 2.118057 3.148163 3.299548 2.814156 12 C 2.967233 2.509242 1.442133 2.481075 3.507814 13 H 3.914196 3.234558 2.126604 3.422554 4.563814 14 H 3.508654 3.236619 2.121036 2.902532 3.733165 15 H 3.410914 3.578779 1.095443 2.218972 4.227029 16 H 2.214639 1.095033 3.553747 3.430372 2.905564 17 C 3.457190 3.277180 2.649518 3.198227 4.570565 18 H 3.535628 3.784044 2.683863 2.968447 4.594928 19 C 3.187716 2.683971 3.284114 3.569317 4.282169 20 H 2.985947 2.684896 3.846767 3.727020 3.999717 21 C 4.148505 3.165861 3.943062 4.571216 5.152993 22 C 4.499706 3.996153 3.050791 4.093238 5.557083 23 O 4.833633 3.934820 3.823106 4.823255 5.848252 24 O 4.811280 3.625708 4.928581 5.489020 5.694337 25 O 5.396157 4.980047 3.482078 4.697747 6.397630 6 7 8 9 10 6 H 0.000000 7 H 2.921015 0.000000 8 H 2.330815 1.816650 0.000000 9 C 3.427177 3.297477 3.938879 0.000000 10 H 4.242955 4.397429 4.898138 1.119537 0.000000 11 H 3.886223 3.307350 4.398971 1.125141 1.817509 12 C 3.914409 2.838413 3.437493 1.582162 2.217868 13 H 4.753880 3.884081 4.238422 2.225187 2.330043 14 H 4.563991 2.813526 3.913544 2.150004 2.818146 15 H 3.919388 2.928327 2.443021 3.439598 4.061839 16 H 2.430942 4.165111 4.052081 2.204235 2.416314 17 C 3.432974 4.296259 3.170328 3.755345 4.036432 18 H 3.384981 4.035256 2.584024 4.355417 4.839912 19 C 3.035237 4.653427 3.715278 3.448946 3.572429 20 H 2.510479 4.769266 3.776276 3.811603 4.038673 21 C 4.235811 5.565796 4.944274 3.471034 3.117734 22 C 4.719160 5.070741 4.268677 3.973618 3.957752 23 O 5.086958 5.774774 5.194623 3.818525 3.424958 24 O 4.902221 6.411491 5.957351 3.872810 3.247198 25 O 5.702248 5.555326 4.832186 4.727918 4.711634 11 12 13 14 15 11 H 0.000000 12 C 2.156726 0.000000 13 H 2.924638 1.120879 0.000000 14 H 2.135556 1.125184 1.815915 0.000000 15 H 4.165778 2.201109 2.409878 2.874173 0.000000 16 H 2.932472 3.377364 3.873176 4.205161 4.288734 17 C 4.801108 3.381307 3.388273 4.447826 2.359421 18 H 5.292358 3.793190 3.963198 4.735916 2.218948 19 C 4.508645 3.675004 3.772622 4.773610 3.391144 20 H 4.746822 4.308774 4.609288 5.337035 4.108699 21 C 4.566104 3.826983 3.574417 4.921331 4.045530 22 C 5.046868 3.352986 2.868628 4.390939 2.548559 23 O 4.914625 3.652569 3.038211 4.706048 3.639277 24 O 4.856256 4.564264 4.290295 5.578790 5.157950 25 O 5.715838 3.771002 3.090765 4.639130 2.707987 16 17 18 19 20 16 H 0.000000 17 C 3.357406 0.000000 18 H 4.017156 1.089514 0.000000 19 C 2.353276 1.362282 2.217816 0.000000 20 H 2.144328 2.220553 2.743755 1.089493 0.000000 21 C 2.674942 2.305484 3.375083 1.488452 2.267908 22 C 4.093546 1.488600 2.271811 2.304487 3.374845 23 O 3.763164 2.352775 3.383774 2.352348 3.381571 24 O 2.890896 3.509924 4.563367 2.502602 2.935501 25 O 5.210409 2.502586 2.940680 3.509156 4.563610 21 22 23 24 25 21 C 0.000000 22 C 2.273591 0.000000 23 O 1.410732 1.409968 0.000000 24 O 1.218735 3.404202 2.239918 0.000000 25 O 3.404449 1.218971 2.239196 4.443999 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.384503 0.721994 -0.857251 2 6 0 -1.466286 1.349336 0.060515 3 6 0 -1.375529 -1.332276 0.185626 4 6 0 -2.394727 -0.856539 -0.714208 5 1 0 -3.445540 1.022130 -0.634100 6 1 0 -2.166188 1.001189 -1.919381 7 1 0 -3.418056 -1.087837 -0.306579 8 1 0 -2.313629 -1.317285 -1.730591 9 6 0 -1.396539 0.865217 1.417487 10 1 0 -0.561129 1.337755 1.993823 11 1 0 -2.359108 1.074018 1.961366 12 6 0 -1.244701 -0.708430 1.479245 13 1 0 -0.271304 -0.974042 1.967423 14 1 0 -2.075449 -1.032766 2.165323 15 1 0 -0.693826 -2.141485 -0.098022 16 1 0 -0.789138 2.142615 -0.273066 17 6 0 0.753375 -0.675473 -1.248363 18 1 0 0.261497 -1.357619 -1.941020 19 6 0 0.778310 0.686571 -1.253346 20 1 0 0.314512 1.385613 -1.948491 21 6 0 1.684367 1.130636 -0.159108 22 6 0 1.650150 -1.142696 -0.155922 23 8 0 2.200487 -0.013630 0.484663 24 8 0 2.049255 2.210950 0.271116 25 8 0 1.986988 -2.232612 0.273628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1543476 0.7205067 0.5902253 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5332100855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005436 0.000189 0.003879 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.686080150973E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9999 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 0.000245264 -0.000159483 0.000232839 2 6 0.000403766 0.001788166 -0.000253767 3 6 0.000201190 -0.000707351 0.000263866 4 6 -0.000599420 0.000195492 0.000125751 5 1 0.000122334 0.000067825 -0.000089823 6 1 -0.000070986 -0.000119764 -0.000038451 7 1 -0.000052920 -0.000008192 0.000038047 8 1 0.000062711 0.000046591 0.000057493 9 6 -0.000845371 -0.000753105 0.000792733 10 1 -0.000102792 0.000062493 0.000065638 11 1 0.000063087 -0.000217018 0.000049524 12 6 0.000984463 0.000086221 -0.000624892 13 1 0.000064261 0.000103313 -0.000057738 14 1 -0.000054158 0.000117074 -0.000026588 15 1 -0.000421315 -0.000087263 0.000272630 16 1 0.000367464 -0.000338917 -0.000396125 17 6 -0.000883656 -0.004371410 0.000374933 18 1 0.000048160 0.000299500 0.000038712 19 6 -0.003550738 0.001818934 -0.000347505 20 1 -0.000138064 0.000215608 0.000531936 21 6 0.001970516 -0.000016012 -0.000440436 22 6 0.001670225 0.001801021 -0.000305497 23 8 0.000315612 -0.000044486 -0.000027396 24 8 0.000205665 -0.000156159 -0.000069577 25 8 -0.000005295 0.000376921 -0.000166307 ------------------------------------------------------------------- Cartesian Forces: Max 0.004371410 RMS 0.000862240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002769551 RMS 0.000363884 Search for a saddle point. Step number 31 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01227 0.00026 0.00167 0.00345 0.00842 Eigenvalues --- 0.01114 0.01310 0.01343 0.01651 0.01957 Eigenvalues --- 0.02246 0.02542 0.02766 0.02992 0.03307 Eigenvalues --- 0.03494 0.03551 0.03641 0.03656 0.03812 Eigenvalues --- 0.03868 0.03900 0.04076 0.04255 0.04351 Eigenvalues --- 0.04588 0.05111 0.05536 0.05624 0.06310 Eigenvalues --- 0.06795 0.06934 0.07245 0.08110 0.08366 Eigenvalues --- 0.08756 0.09329 0.10941 0.11586 0.14625 Eigenvalues --- 0.17497 0.18954 0.21486 0.26229 0.30024 Eigenvalues --- 0.30631 0.31908 0.32198 0.32298 0.32591 Eigenvalues --- 0.32706 0.32748 0.33553 0.33699 0.34245 Eigenvalues --- 0.34409 0.34832 0.37544 0.39547 0.41093 Eigenvalues --- 0.45430 0.45865 0.55276 0.57060 0.63212 Eigenvalues --- 1.07919 1.19475 1.43449 1.50276 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D40 1 -0.51234 -0.50746 0.19816 -0.18954 -0.18039 A18 D23 A12 D49 D42 1 0.18026 -0.17297 0.17038 0.16851 -0.16605 RFO step: Lambda0=1.780661701D-05 Lambda=-1.11691536D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02667090 RMS(Int)= 0.00036650 Iteration 2 RMS(Cart)= 0.00045172 RMS(Int)= 0.00008835 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72473 -0.00016 0.00000 -0.00164 -0.00162 2.72311 R2 2.99528 -0.00020 0.00000 0.00341 0.00342 2.99870 R3 2.12599 -0.00003 0.00000 -0.00022 -0.00022 2.12577 R4 2.11593 0.00003 0.00000 -0.00069 -0.00069 2.11524 R5 2.72580 -0.00122 0.00000 -0.00500 -0.00498 2.72082 R6 2.06931 0.00016 0.00000 0.00117 0.00117 2.07048 R7 5.07197 -0.00026 0.00000 0.00233 0.00233 5.07430 R8 2.72199 0.00002 0.00000 -0.00035 -0.00035 2.72164 R9 2.72524 0.00074 0.00000 -0.00330 -0.00330 2.72193 R10 2.07009 0.00006 0.00000 0.00041 0.00041 2.07050 R11 5.00686 -0.00023 0.00000 0.01107 0.01106 5.01792 R12 2.12698 0.00000 0.00000 -0.00072 -0.00072 2.12626 R13 2.11438 0.00002 0.00000 0.00015 0.00015 2.11453 R14 2.11562 -0.00011 0.00000 0.00006 0.00006 2.11568 R15 2.12621 0.00001 0.00000 -0.00016 -0.00016 2.12605 R16 2.98985 -0.00011 0.00000 0.00527 0.00529 2.99514 R17 2.11815 0.00010 0.00000 -0.00080 -0.00080 2.11735 R18 2.12629 0.00006 0.00000 -0.00014 -0.00014 2.12615 R19 2.05888 0.00005 0.00000 0.00025 0.00025 2.05913 R20 2.57434 -0.00226 0.00000 -0.00617 -0.00619 2.56815 R21 2.81305 0.00277 0.00000 0.00152 0.00152 2.81457 R22 2.05884 0.00002 0.00000 0.00006 0.00006 2.05890 R23 2.81277 0.00234 0.00000 0.00161 0.00162 2.81438 R24 2.66590 0.00013 0.00000 -0.00034 -0.00035 2.66555 R25 2.30308 0.00026 0.00000 -0.00018 -0.00018 2.30290 R26 2.66445 0.00024 0.00000 0.00030 0.00029 2.66474 R27 2.30352 0.00039 0.00000 -0.00021 -0.00021 2.30331 A1 1.96056 0.00007 0.00000 -0.00230 -0.00268 1.95788 A2 1.93722 -0.00008 0.00000 -0.00159 -0.00153 1.93569 A3 1.95102 -0.00001 0.00000 0.00333 0.00347 1.95449 A4 1.81492 0.00000 0.00000 0.00030 0.00045 1.81536 A5 1.91260 -0.00001 0.00000 -0.00158 -0.00147 1.91113 A6 1.88128 0.00002 0.00000 0.00173 0.00167 1.88295 A7 2.07552 0.00030 0.00000 0.00319 0.00303 2.07855 A8 2.11191 -0.00010 0.00000 -0.00327 -0.00317 2.10875 A9 1.68459 -0.00019 0.00000 0.00907 0.00910 1.69370 A10 2.09419 -0.00019 0.00000 0.00015 0.00020 2.09439 A11 1.91474 0.00012 0.00000 0.00098 0.00088 1.91562 A12 1.06170 0.00018 0.00000 -0.01153 -0.01150 1.05020 A13 2.07338 0.00031 0.00000 0.00448 0.00434 2.07772 A14 2.12063 -0.00036 0.00000 -0.00783 -0.00787 2.11277 A15 1.71991 -0.00003 0.00000 -0.00903 -0.00909 1.71082 A16 2.08905 0.00006 0.00000 0.00326 0.00342 2.09248 A17 1.88111 -0.00010 0.00000 0.01504 0.01506 1.89617 A18 1.09612 0.00001 0.00000 -0.01338 -0.01339 1.08273 A19 1.96139 -0.00041 0.00000 -0.00216 -0.00256 1.95882 A20 1.81646 0.00014 0.00000 -0.00022 -0.00012 1.81634 A21 1.90462 0.00014 0.00000 0.00093 0.00109 1.90571 A22 1.92751 0.00010 0.00000 0.00367 0.00379 1.93130 A23 1.96079 0.00009 0.00000 -0.00189 -0.00180 1.95899 A24 1.88626 -0.00006 0.00000 -0.00012 -0.00018 1.88608 A25 1.95921 -0.00009 0.00000 -0.00042 -0.00034 1.95886 A26 1.92954 -0.00013 0.00000 0.00140 0.00154 1.93107 A27 1.95539 0.00022 0.00000 0.00081 0.00042 1.95581 A28 1.88727 0.00004 0.00000 -0.00109 -0.00115 1.88612 A29 1.90509 -0.00015 0.00000 0.00033 0.00053 1.90563 A30 1.82122 0.00012 0.00000 -0.00115 -0.00110 1.82012 A31 1.96767 -0.00055 0.00000 -0.00484 -0.00527 1.96240 A32 1.94653 0.00023 0.00000 0.00511 0.00527 1.95180 A33 1.93401 0.00002 0.00000 -0.00099 -0.00094 1.93307 A34 1.91350 0.00014 0.00000 -0.00195 -0.00180 1.91170 A35 1.81280 0.00030 0.00000 0.00143 0.00155 1.81435 A36 1.88316 -0.00012 0.00000 0.00114 0.00107 1.88423 A37 1.39603 -0.00006 0.00000 -0.00865 -0.00856 1.38747 A38 1.83852 0.00012 0.00000 0.00103 0.00088 1.83941 A39 1.57985 -0.00005 0.00000 0.00843 0.00847 1.58832 A40 2.25484 0.00007 0.00000 0.00313 0.00311 2.25795 A41 2.14364 -0.00020 0.00000 -0.00415 -0.00414 2.13950 A42 1.88123 0.00013 0.00000 0.00102 0.00103 1.88226 A43 1.80266 0.00015 0.00000 -0.00236 -0.00251 1.80015 A44 1.36728 0.00012 0.00000 0.00871 0.00876 1.37604 A45 1.64640 -0.00017 0.00000 -0.00714 -0.00707 1.63933 A46 2.26017 -0.00012 0.00000 0.00002 0.00003 2.26019 A47 1.88256 0.00015 0.00000 0.00057 0.00056 1.88312 A48 2.13740 -0.00004 0.00000 -0.00066 -0.00065 2.13675 A49 1.89251 0.00005 0.00000 -0.00029 -0.00028 1.89223 A50 2.35494 0.00000 0.00000 -0.00031 -0.00031 2.35463 A51 2.03573 -0.00005 0.00000 0.00060 0.00059 2.03632 A52 1.89359 -0.00016 0.00000 -0.00070 -0.00070 1.89290 A53 2.35423 0.00009 0.00000 -0.00007 -0.00007 2.35416 A54 2.03537 0.00008 0.00000 0.00077 0.00076 2.03613 A55 1.87485 -0.00016 0.00000 -0.00059 -0.00060 1.87425 D1 -0.73140 -0.00016 0.00000 -0.03301 -0.03300 -0.76440 D2 2.35014 0.00010 0.00000 -0.03165 -0.03171 2.31843 D3 1.30715 -0.00002 0.00000 -0.02438 -0.02444 1.28271 D4 1.29223 -0.00016 0.00000 -0.03509 -0.03510 1.25714 D5 -1.90941 0.00009 0.00000 -0.03374 -0.03381 -1.94322 D6 -2.95240 -0.00002 0.00000 -0.02647 -0.02654 -2.97894 D7 -2.88986 -0.00020 0.00000 -0.03173 -0.03166 -2.92152 D8 0.19168 0.00006 0.00000 -0.03037 -0.03038 0.16130 D9 -0.85130 -0.00006 0.00000 -0.02310 -0.02311 -0.87441 D10 -0.11978 -0.00001 0.00000 0.04875 0.04871 -0.07108 D11 1.96605 -0.00001 0.00000 0.05189 0.05184 2.01789 D12 -2.30682 0.00005 0.00000 0.05205 0.05206 -2.25476 D13 -2.21589 0.00005 0.00000 0.05168 0.05167 -2.16422 D14 -0.13006 0.00004 0.00000 0.05482 0.05481 -0.07525 D15 1.88026 0.00011 0.00000 0.05499 0.05503 1.93528 D16 2.05996 0.00003 0.00000 0.05024 0.05018 2.11014 D17 -2.13739 0.00002 0.00000 0.05338 0.05332 -2.08407 D18 -0.12707 0.00009 0.00000 0.05354 0.05353 -0.07354 D19 3.01273 0.00008 0.00000 -0.01773 -0.01784 2.99489 D20 -1.16150 -0.00003 0.00000 -0.01842 -0.01846 -1.17996 D21 0.86187 0.00018 0.00000 -0.01846 -0.01860 0.84328 D22 -0.06944 -0.00017 0.00000 -0.01895 -0.01899 -0.08843 D23 2.03952 -0.00028 0.00000 -0.01964 -0.01961 2.01990 D24 -2.22029 -0.00008 0.00000 -0.01968 -0.01975 -2.24004 D25 1.09961 0.00007 0.00000 -0.03188 -0.03193 1.06768 D26 -3.07462 -0.00004 0.00000 -0.03257 -0.03255 -3.10717 D27 -1.05124 0.00017 0.00000 -0.03261 -0.03269 -1.08393 D28 -1.06270 -0.00018 0.00000 -0.02295 -0.02293 -1.08563 D29 1.17504 -0.00030 0.00000 -0.02155 -0.02150 1.15354 D30 -2.97400 -0.00031 0.00000 -0.02117 -0.02117 -2.99516 D31 1.09999 0.00011 0.00000 -0.01437 -0.01448 1.08551 D32 -2.94546 -0.00001 0.00000 -0.01296 -0.01305 -2.95851 D33 -0.81131 -0.00002 0.00000 -0.01259 -0.01272 -0.82403 D34 3.09115 -0.00013 0.00000 -0.01628 -0.01627 3.07489 D35 -0.95430 -0.00025 0.00000 -0.01488 -0.01483 -0.96913 D36 1.17985 -0.00026 0.00000 -0.01451 -0.01450 1.16535 D37 0.85159 0.00003 0.00000 -0.01663 -0.01670 0.83489 D38 -1.16827 0.00004 0.00000 -0.01737 -0.01738 -1.18565 D39 3.00758 -0.00002 0.00000 -0.01850 -0.01858 2.98900 D40 -2.27319 0.00000 0.00000 -0.01054 -0.01059 -2.28378 D41 1.99013 0.00001 0.00000 -0.01128 -0.01127 1.97886 D42 -0.11720 -0.00006 0.00000 -0.01241 -0.01247 -0.12967 D43 -1.16917 0.00004 0.00000 -0.03075 -0.03074 -1.19990 D44 3.09416 0.00005 0.00000 -0.03149 -0.03142 3.06274 D45 0.98682 -0.00001 0.00000 -0.03262 -0.03262 0.95420 D46 -0.72122 -0.00010 0.00000 -0.03542 -0.03537 -0.75659 D47 -2.88279 -0.00005 0.00000 -0.03312 -0.03305 -2.91584 D48 1.30214 -0.00006 0.00000 -0.03731 -0.03732 1.26483 D49 2.40388 -0.00007 0.00000 -0.04151 -0.04152 2.36236 D50 0.24230 -0.00002 0.00000 -0.03921 -0.03920 0.20310 D51 -1.85595 -0.00003 0.00000 -0.04340 -0.04347 -1.89941 D52 1.21173 -0.00004 0.00000 -0.03373 -0.03372 1.17801 D53 -0.94984 0.00001 0.00000 -0.03142 -0.03140 -0.98125 D54 -3.04810 -0.00001 0.00000 -0.03561 -0.03567 -3.08376 D55 -1.05068 0.00013 0.00000 -0.01422 -0.01438 -1.06505 D56 1.18501 0.00019 0.00000 -0.01280 -0.01293 1.17208 D57 3.08075 0.00032 0.00000 -0.00916 -0.00927 3.07148 D58 3.06769 -0.00017 0.00000 -0.02083 -0.02077 3.04692 D59 -0.97981 -0.00011 0.00000 -0.01940 -0.01933 -0.99913 D60 0.91593 0.00003 0.00000 -0.01577 -0.01566 0.90027 D61 1.06334 -0.00027 0.00000 -0.01668 -0.01665 1.04670 D62 -2.98415 -0.00021 0.00000 -0.01526 -0.01520 -2.99935 D63 -1.08841 -0.00008 0.00000 -0.01162 -0.01154 -1.09995 D64 -0.12630 -0.00009 0.00000 0.04964 0.04957 -0.07673 D65 2.05341 -0.00009 0.00000 0.05131 0.05127 2.10468 D66 -2.22097 -0.00001 0.00000 0.05249 0.05250 -2.16847 D67 -2.30736 -0.00002 0.00000 0.04936 0.04933 -2.25804 D68 -0.12766 -0.00002 0.00000 0.05103 0.05102 -0.07664 D69 1.88115 0.00006 0.00000 0.05222 0.05225 1.93340 D70 1.96175 -0.00006 0.00000 0.05105 0.05096 2.01271 D71 -2.14173 -0.00006 0.00000 0.05272 0.05265 -2.08908 D72 -0.13292 0.00002 0.00000 0.05390 0.05389 -0.07904 D73 -0.06660 0.00010 0.00000 0.02053 0.02051 -0.04609 D74 -1.56283 -0.00017 0.00000 0.01105 0.01108 -1.55174 D75 1.66249 0.00001 0.00000 0.01206 0.01206 1.67454 D76 1.49522 0.00014 0.00000 0.01082 0.01077 1.50598 D77 -0.00100 -0.00012 0.00000 0.00134 0.00133 0.00033 D78 -3.05888 0.00006 0.00000 0.00234 0.00231 -3.05657 D79 -1.73542 0.00007 0.00000 0.01063 0.01061 -1.72481 D80 3.05154 -0.00020 0.00000 0.00115 0.00118 3.05272 D81 -0.00633 -0.00002 0.00000 0.00216 0.00215 -0.00418 D82 -1.85222 -0.00008 0.00000 -0.00646 -0.00636 -1.85858 D83 1.28941 -0.00013 0.00000 -0.00684 -0.00675 1.28266 D84 3.06263 -0.00001 0.00000 -0.00217 -0.00216 3.06046 D85 -0.07893 -0.00006 0.00000 -0.00254 -0.00255 -0.08148 D86 0.00314 0.00004 0.00000 -0.00243 -0.00245 0.00069 D87 -3.13842 -0.00001 0.00000 -0.00280 -0.00284 -3.14125 D88 1.84811 0.00012 0.00000 -0.00615 -0.00626 1.84185 D89 -1.29146 0.00007 0.00000 -0.00643 -0.00652 -1.29798 D90 0.00752 -0.00001 0.00000 -0.00120 -0.00117 0.00634 D91 -3.13205 -0.00006 0.00000 -0.00148 -0.00144 -3.13349 D92 -3.05753 0.00016 0.00000 -0.00031 -0.00032 -3.05784 D93 0.08609 0.00011 0.00000 -0.00060 -0.00058 0.08551 D94 -0.00542 0.00004 0.00000 -0.00034 -0.00037 -0.00579 D95 3.13457 0.00008 0.00000 -0.00011 -0.00016 3.13441 D96 0.00161 -0.00004 0.00000 0.00164 0.00167 0.00329 D97 -3.14001 -0.00001 0.00000 0.00194 0.00198 -3.13803 Item Value Threshold Converged? Maximum Force 0.002770 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.114718 0.001800 NO RMS Displacement 0.026694 0.001200 NO Predicted change in Energy=-5.178273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979166 -2.277529 -2.814057 2 6 0 3.402369 -2.346043 -3.029216 3 6 0 2.488498 0.170026 -3.082055 4 6 0 1.431080 -0.790884 -2.901002 5 1 0 1.423593 -2.820668 -3.627541 6 1 0 1.681339 -2.728826 -1.833982 7 1 0 0.748337 -0.802952 -3.795273 8 1 0 0.811906 -0.573572 -1.994650 9 6 0 3.986687 -1.577549 -4.097390 10 1 0 5.105756 -1.595157 -4.068932 11 1 0 3.656822 -1.973650 -5.097414 12 6 0 3.489096 -0.072744 -4.089317 13 1 0 4.368692 0.612074 -3.976393 14 1 0 3.062491 0.077495 -5.119518 15 1 0 2.552397 1.065217 -2.453544 16 1 0 4.044035 -2.928804 -2.359063 17 6 0 3.617213 -0.065909 -0.690126 18 1 0 2.620733 0.272093 -0.407084 19 6 0 4.143079 -1.318724 -0.661459 20 1 0 3.683559 -2.256239 -0.350059 21 6 0 5.580592 -1.220360 -1.038181 22 6 0 4.702899 0.875989 -1.080559 23 8 0 5.885711 0.135090 -1.281710 24 8 0 6.491279 -2.018848 -1.172916 25 8 0 4.776200 2.080502 -1.251999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441005 0.000000 3 C 2.514313 2.677417 0.000000 4 C 1.586843 2.514148 1.440230 0.000000 5 H 1.124907 2.121041 3.221153 2.155907 0.000000 6 H 1.119338 2.130036 3.257689 2.226383 1.814310 7 H 2.156873 3.164153 2.117434 1.125169 2.134311 8 H 2.222024 3.304918 2.132216 1.118962 2.844280 9 C 2.483356 1.439794 2.515849 2.929388 2.887136 10 H 3.437427 2.132220 3.307543 3.938801 3.905768 11 H 2.849665 2.116805 3.165755 3.343215 2.804510 12 C 2.960954 2.509825 1.440386 2.482588 3.468519 13 H 3.925642 3.252903 2.128468 3.428457 4.536411 14 H 3.469132 3.218449 2.118793 2.887455 3.648469 15 H 3.410647 3.562379 1.095662 2.214200 4.213379 16 H 2.212434 1.095651 3.541915 3.419346 2.913322 17 C 3.476427 3.273608 2.655369 3.192607 4.585746 18 H 3.564506 3.786974 2.680181 2.960544 4.622732 19 C 3.199298 2.685203 3.288359 3.556558 4.295240 20 H 2.996114 2.695369 3.844312 3.705163 4.020934 21 C 4.152302 3.158486 3.958742 4.568698 5.152321 22 C 4.513138 3.983734 3.067237 4.098449 5.559338 23 O 4.840446 3.921324 3.844935 4.829418 5.843794 24 O 4.808267 3.618601 4.945528 5.486328 5.687666 25 O 5.408869 4.963891 3.497514 4.706793 6.395673 6 7 8 9 10 6 H 0.000000 7 H 2.902783 0.000000 8 H 2.329559 1.816287 0.000000 9 C 3.429736 3.343380 3.938111 0.000000 10 H 4.243446 4.437294 4.876825 1.119569 0.000000 11 H 3.888806 3.394907 4.436317 1.125058 1.816712 12 C 3.925467 2.851565 3.435957 1.584960 2.220753 13 H 4.793058 3.891282 4.240729 2.225987 2.328883 14 H 4.536272 2.807868 3.905613 2.153614 2.841905 15 H 3.941746 2.923170 2.434239 3.426898 4.025756 16 H 2.428587 4.176550 4.015790 2.202490 2.414439 17 C 3.485274 4.291342 3.135164 3.745800 3.996334 18 H 3.453116 4.017638 2.550955 4.348030 4.803237 19 C 3.069750 4.648773 3.664610 3.449214 3.551624 20 H 2.536582 4.753638 3.712471 3.820340 4.036048 21 C 4.255930 5.579111 4.906479 3.467978 3.090532 22 C 4.763629 5.082035 4.251661 3.953995 3.898619 23 O 5.117007 5.795735 5.172426 3.803614 3.372045 24 O 4.906792 6.429351 5.917715 3.875600 3.238224 25 O 5.748609 5.568324 4.828174 4.701161 4.642648 11 12 13 14 15 11 H 0.000000 12 C 2.158202 0.000000 13 H 2.906788 1.120454 0.000000 14 H 2.135629 1.125112 1.816224 0.000000 15 H 4.176663 2.201843 2.413159 2.888461 0.000000 16 H 2.925888 3.385086 3.906274 4.197781 4.264518 17 C 4.802628 3.401611 3.438594 4.466295 2.350090 18 H 5.302456 3.798921 3.988848 4.737093 2.195839 19 C 4.510330 3.705451 3.842873 4.794933 3.380091 20 H 4.755833 4.334456 4.674069 5.346005 4.090995 21 C 4.554746 3.873087 3.668733 4.968155 4.049331 22 C 5.034863 3.380242 2.926978 4.431898 2.558428 23 O 4.896359 3.697244 3.128926 4.764730 3.653672 24 O 4.841268 4.615822 4.391652 5.632664 5.163938 25 O 5.698804 3.787278 3.121644 4.680442 2.723934 16 17 18 19 20 16 H 0.000000 17 C 3.341211 0.000000 18 H 4.010206 1.089647 0.000000 19 C 2.341800 1.359007 2.216516 0.000000 20 H 2.149042 2.217564 2.743231 1.089524 0.000000 21 C 2.650380 2.304074 3.374384 1.489308 2.268323 22 C 4.067569 1.489405 2.270171 2.303434 3.373950 23 O 3.733618 2.352968 3.382872 2.352669 3.381701 24 O 2.867746 3.508178 4.562460 2.503159 2.935429 25 O 5.182161 2.503205 2.937731 3.507751 4.562311 21 22 23 24 25 21 C 0.000000 22 C 2.273064 0.000000 23 O 1.410549 1.410120 0.000000 24 O 1.218641 3.403956 2.240088 0.000000 25 O 3.404182 1.218858 2.239760 4.444369 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.385483 0.759465 -0.835776 2 6 0 -1.447318 1.348933 0.085566 3 6 0 -1.397045 -1.326978 0.159975 4 6 0 -2.393803 -0.825059 -0.750417 5 1 0 -3.440353 1.051751 -0.576484 6 1 0 -2.190822 1.075738 -1.891710 7 1 0 -3.427889 -1.073757 -0.383239 8 1 0 -2.279593 -1.249421 -1.779469 9 6 0 -1.376719 0.843570 1.431906 10 1 0 -0.514889 1.274905 2.001671 11 1 0 -2.321266 1.081519 1.994904 12 6 0 -1.286731 -0.738376 1.469971 13 1 0 -0.342244 -1.047527 1.987453 14 1 0 -2.153716 -1.043925 2.118703 15 1 0 -0.713300 -2.129880 -0.137203 16 1 0 -0.755898 2.133132 -0.242182 17 6 0 0.755829 -0.671168 -1.249292 18 1 0 0.264020 -1.352245 -1.943259 19 6 0 0.786004 0.687503 -1.250508 20 1 0 0.325633 1.390294 -1.944199 21 6 0 1.694128 1.126049 -0.154594 22 6 0 1.648539 -1.146558 -0.155949 23 8 0 2.204684 -0.021603 0.487182 24 8 0 2.063554 2.204139 0.277068 25 8 0 1.977500 -2.239394 0.271964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1538532 0.7181301 0.5890271 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3199834467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005890 0.001175 0.003123 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.691336124811E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9999 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 -0.000001589 0.000061751 -0.000090539 2 6 0.000065544 -0.000661116 0.000952509 3 6 -0.001023164 0.000720444 0.000465175 4 6 -0.000256171 -0.000182426 0.000109678 5 1 -0.000000828 0.000095385 -0.000056969 6 1 -0.000012820 -0.000026683 -0.000012555 7 1 0.000014136 -0.000088805 0.000005388 8 1 -0.000011152 0.000021115 -0.000006482 9 6 0.000031116 0.000228966 -0.000494546 10 1 -0.000017361 0.000084923 0.000056136 11 1 -0.000039830 0.000075838 -0.000035334 12 6 0.000789647 -0.000252394 -0.000772862 13 1 -0.000029893 -0.000015353 0.000038257 14 1 0.000076740 -0.000116708 -0.000075135 15 1 0.000075950 0.000101229 -0.000084002 16 1 0.000361066 -0.000204714 -0.000612898 17 6 -0.001892190 -0.000807922 0.000867260 18 1 -0.000078036 0.000098057 0.000119256 19 6 -0.001982954 -0.000882050 0.000278056 20 1 -0.000143149 0.000005758 0.000397213 21 6 0.001954297 -0.000121172 -0.000500395 22 6 0.001690754 0.001777093 -0.000402787 23 8 0.000201407 0.000015250 0.000028436 24 8 0.000200762 -0.000163359 -0.000062960 25 8 0.000027717 0.000236895 -0.000109902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982954 RMS 0.000587676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002551674 RMS 0.000301181 Search for a saddle point. Step number 32 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00985 -0.00015 0.00017 0.00294 0.00747 Eigenvalues --- 0.01038 0.01305 0.01346 0.01602 0.01955 Eigenvalues --- 0.02232 0.02517 0.02787 0.02994 0.03320 Eigenvalues --- 0.03493 0.03551 0.03643 0.03656 0.03818 Eigenvalues --- 0.03867 0.03897 0.04067 0.04254 0.04296 Eigenvalues --- 0.04606 0.05111 0.05542 0.05628 0.06299 Eigenvalues --- 0.06798 0.06936 0.07243 0.08109 0.08366 Eigenvalues --- 0.08763 0.09327 0.10944 0.11598 0.14631 Eigenvalues --- 0.17511 0.18958 0.21480 0.26228 0.30152 Eigenvalues --- 0.30647 0.31914 0.32198 0.32298 0.32591 Eigenvalues --- 0.32731 0.32749 0.33554 0.33699 0.34254 Eigenvalues --- 0.34412 0.34839 0.37629 0.39553 0.41096 Eigenvalues --- 0.45478 0.45889 0.55306 0.57053 0.63221 Eigenvalues --- 1.07917 1.19257 1.43445 1.50042 Eigenvectors required to have negative eigenvalues: R7 R11 D51 D41 D40 1 -0.50501 -0.49899 0.20486 -0.19213 -0.18217 A18 D49 A12 D23 D42 1 0.17768 0.17504 0.17409 -0.17114 -0.17057 RFO step: Lambda0=1.314670537D-06 Lambda=-2.72252042D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09025251 RMS(Int)= 0.00592626 Iteration 2 RMS(Cart)= 0.00656659 RMS(Int)= 0.00115500 Iteration 3 RMS(Cart)= 0.00004214 RMS(Int)= 0.00115417 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72311 0.00023 0.00000 -0.00348 -0.00357 2.71953 R2 2.99870 0.00027 0.00000 -0.00068 -0.00093 2.99777 R3 2.12577 0.00000 0.00000 0.00079 0.00079 2.12656 R4 2.11524 0.00000 0.00000 0.00051 0.00051 2.11576 R5 2.72082 0.00056 0.00000 0.01668 0.01688 2.73769 R6 2.07048 -0.00005 0.00000 -0.00052 -0.00052 2.06996 R7 5.07430 0.00027 0.00000 -0.01816 -0.01792 5.05637 R8 2.72164 0.00034 0.00000 0.00171 0.00164 2.72328 R9 2.72193 0.00114 0.00000 0.00236 0.00241 2.72435 R10 2.07050 0.00004 0.00000 -0.00132 -0.00132 2.06918 R11 5.01792 0.00039 0.00000 0.02654 0.02626 5.04418 R12 2.12626 -0.00001 0.00000 0.00127 0.00127 2.12753 R13 2.11453 0.00001 0.00000 0.00021 0.00021 2.11474 R14 2.11568 -0.00002 0.00000 0.00221 0.00221 2.11788 R15 2.12605 0.00002 0.00000 -0.00039 -0.00039 2.12566 R16 2.99514 -0.00007 0.00000 -0.00293 -0.00260 2.99254 R17 2.11735 -0.00003 0.00000 -0.00307 -0.00307 2.11428 R18 2.12615 0.00002 0.00000 0.00114 0.00114 2.12729 R19 2.05913 0.00013 0.00000 -0.00047 -0.00047 2.05866 R20 2.56815 0.00086 0.00000 0.01040 0.01069 2.57884 R21 2.81457 0.00255 0.00000 0.00481 0.00494 2.81950 R22 2.05890 0.00017 0.00000 0.00021 0.00021 2.05912 R23 2.81438 0.00217 0.00000 0.00494 0.00505 2.81943 R24 2.66555 0.00046 0.00000 -0.00241 -0.00273 2.66283 R25 2.30290 0.00026 0.00000 0.00043 0.00043 2.30333 R26 2.66474 0.00047 0.00000 0.00061 0.00030 2.66504 R27 2.30331 0.00025 0.00000 -0.00013 -0.00013 2.30318 A1 1.95788 0.00024 0.00000 0.00945 0.00571 1.96359 A2 1.93569 -0.00004 0.00000 -0.00269 -0.00174 1.93395 A3 1.95449 -0.00008 0.00000 -0.00260 -0.00156 1.95294 A4 1.81536 -0.00015 0.00000 0.00157 0.00251 1.81787 A5 1.91113 -0.00004 0.00000 -0.00669 -0.00522 1.90591 A6 1.88295 0.00005 0.00000 0.00091 0.00035 1.88330 A7 2.07855 -0.00015 0.00000 0.00671 0.00496 2.08351 A8 2.10875 0.00025 0.00000 0.00844 0.00846 2.11721 A9 1.69370 -0.00011 0.00000 0.01583 0.01665 1.71034 A10 2.09439 -0.00010 0.00000 -0.01373 -0.01237 2.08203 A11 1.91562 0.00008 0.00000 -0.03095 -0.03191 1.88372 A12 1.05020 0.00023 0.00000 0.03657 0.03676 1.08696 A13 2.07772 -0.00016 0.00000 -0.00943 -0.01078 2.06694 A14 2.11277 0.00018 0.00000 0.01620 0.01655 2.12932 A15 1.71082 -0.00003 0.00000 -0.03072 -0.02950 1.68131 A16 2.09248 -0.00002 0.00000 -0.00689 -0.00592 2.08656 A17 1.89617 0.00000 0.00000 0.04100 0.03949 1.93566 A18 1.08273 0.00007 0.00000 -0.00791 -0.00690 1.07583 A19 1.95882 -0.00004 0.00000 0.00363 -0.00013 1.95870 A20 1.81634 -0.00010 0.00000 -0.00391 -0.00279 1.81355 A21 1.90571 0.00008 0.00000 0.00707 0.00834 1.91405 A22 1.93130 0.00004 0.00000 -0.00208 -0.00128 1.93002 A23 1.95899 0.00001 0.00000 0.00071 0.00186 1.96085 A24 1.88608 0.00000 0.00000 -0.00603 -0.00657 1.87951 A25 1.95886 -0.00006 0.00000 -0.01622 -0.01431 1.94455 A26 1.93107 0.00005 0.00000 0.00462 0.00626 1.93734 A27 1.95581 0.00013 0.00000 0.01338 0.00666 1.96247 A28 1.88612 0.00005 0.00000 -0.00313 -0.00414 1.88198 A29 1.90563 -0.00004 0.00000 0.00810 0.01051 1.91614 A30 1.82012 -0.00014 0.00000 -0.00635 -0.00444 1.81568 A31 1.96240 0.00003 0.00000 0.00040 -0.00638 1.95603 A32 1.95180 -0.00003 0.00000 0.00808 0.01015 1.96195 A33 1.93307 0.00009 0.00000 -0.00825 -0.00672 1.92635 A34 1.91170 0.00001 0.00000 -0.00341 -0.00089 1.91082 A35 1.81435 -0.00012 0.00000 -0.00120 0.00057 1.81492 A36 1.88423 0.00002 0.00000 0.00377 0.00278 1.88701 A37 1.38747 0.00003 0.00000 -0.01179 -0.01098 1.37649 A38 1.83941 -0.00010 0.00000 -0.00218 -0.00414 1.83526 A39 1.58832 0.00015 0.00000 0.02248 0.02317 1.61149 A40 2.25795 0.00006 0.00000 -0.00129 -0.00087 2.25709 A41 2.13950 0.00010 0.00000 0.00343 0.00325 2.14275 A42 1.88226 -0.00016 0.00000 -0.00258 -0.00280 1.87945 A43 1.80015 0.00009 0.00000 0.00656 0.00474 1.80489 A44 1.37604 0.00006 0.00000 0.03271 0.03355 1.40959 A45 1.63933 -0.00003 0.00000 -0.04151 -0.04092 1.59840 A46 2.26019 0.00002 0.00000 -0.00127 -0.00120 2.25899 A47 1.88312 -0.00013 0.00000 -0.00150 -0.00170 1.88142 A48 2.13675 0.00010 0.00000 0.00242 0.00256 2.13931 A49 1.89223 -0.00002 0.00000 0.00084 0.00113 1.89336 A50 2.35463 0.00003 0.00000 -0.00191 -0.00205 2.35258 A51 2.03632 -0.00001 0.00000 0.00106 0.00092 2.03724 A52 1.89290 -0.00018 0.00000 0.00072 0.00101 1.89391 A53 2.35416 0.00012 0.00000 -0.00106 -0.00121 2.35295 A54 2.03613 0.00005 0.00000 0.00034 0.00018 2.03632 A55 1.87425 0.00049 0.00000 0.00248 0.00230 1.87655 D1 -0.76440 0.00002 0.00000 -0.05129 -0.05036 -0.81476 D2 2.31843 0.00013 0.00000 -0.02399 -0.02359 2.29483 D3 1.28271 -0.00002 0.00000 -0.07530 -0.07575 1.20696 D4 1.25714 -0.00004 0.00000 -0.04517 -0.04479 1.21235 D5 -1.94322 0.00007 0.00000 -0.01787 -0.01802 -1.96124 D6 -2.97894 -0.00008 0.00000 -0.06919 -0.07017 -3.04911 D7 -2.92152 -0.00004 0.00000 -0.04765 -0.04660 -2.96813 D8 0.16130 0.00006 0.00000 -0.02035 -0.01984 0.14146 D9 -0.87441 -0.00009 0.00000 -0.07167 -0.07199 -0.94641 D10 -0.07108 0.00002 0.00000 0.13770 0.13782 0.06674 D11 2.01789 -0.00001 0.00000 0.13469 0.13451 2.15241 D12 -2.25476 -0.00002 0.00000 0.12893 0.12922 -2.12554 D13 -2.16422 0.00003 0.00000 0.13502 0.13535 -2.02887 D14 -0.07525 0.00000 0.00000 0.13202 0.13205 0.05680 D15 1.93528 -0.00001 0.00000 0.12626 0.12676 2.06204 D16 2.11014 0.00006 0.00000 0.13613 0.13599 2.24613 D17 -2.08407 0.00003 0.00000 0.13313 0.13268 -1.95139 D18 -0.07354 0.00002 0.00000 0.12737 0.12739 0.05385 D19 2.99489 -0.00008 0.00000 -0.12223 -0.12343 2.87146 D20 -1.17996 -0.00002 0.00000 -0.13406 -0.13407 -1.31403 D21 0.84328 -0.00008 0.00000 -0.13078 -0.13145 0.71183 D22 -0.08843 -0.00019 0.00000 -0.15005 -0.15035 -0.23878 D23 2.01990 -0.00013 0.00000 -0.16188 -0.16099 1.85891 D24 -2.24004 -0.00020 0.00000 -0.15860 -0.15837 -2.39841 D25 1.06768 0.00010 0.00000 -0.12405 -0.12448 0.94320 D26 -3.10717 0.00016 0.00000 -0.13589 -0.13512 3.04089 D27 -1.08393 0.00009 0.00000 -0.13261 -0.13250 -1.21643 D28 -1.08563 0.00005 0.00000 -0.05942 -0.05931 -1.14493 D29 1.15354 0.00007 0.00000 -0.05653 -0.05543 1.09812 D30 -2.99516 0.00017 0.00000 -0.04760 -0.04728 -3.04244 D31 1.08551 -0.00015 0.00000 -0.05583 -0.05789 1.02762 D32 -2.95851 -0.00013 0.00000 -0.05295 -0.05401 -3.01252 D33 -0.82403 -0.00002 0.00000 -0.04402 -0.04586 -0.86989 D34 3.07489 -0.00027 0.00000 -0.05225 -0.05306 3.02183 D35 -0.96913 -0.00025 0.00000 -0.04937 -0.04918 -1.01831 D36 1.16535 -0.00014 0.00000 -0.04044 -0.04103 1.12432 D37 0.83489 -0.00014 0.00000 -0.05673 -0.05757 0.77732 D38 -1.18565 -0.00002 0.00000 -0.05277 -0.05322 -1.23887 D39 2.98900 -0.00006 0.00000 -0.04410 -0.04519 2.94380 D40 -2.28378 -0.00009 0.00000 -0.05102 -0.05094 -2.33471 D41 1.97886 0.00003 0.00000 -0.04707 -0.04658 1.93228 D42 -0.12967 0.00000 0.00000 -0.03839 -0.03856 -0.16824 D43 -1.19990 -0.00005 0.00000 -0.08156 -0.08094 -1.28084 D44 3.06274 0.00006 0.00000 -0.07760 -0.07659 2.98615 D45 0.95420 0.00003 0.00000 -0.06892 -0.06857 0.88564 D46 -0.75659 0.00008 0.00000 -0.12465 -0.12373 -0.88032 D47 -2.91584 0.00006 0.00000 -0.12662 -0.12545 -3.04129 D48 1.26483 0.00001 0.00000 -0.13120 -0.13119 1.13363 D49 2.36236 0.00003 0.00000 -0.12998 -0.12990 2.23246 D50 0.20310 0.00002 0.00000 -0.13195 -0.13161 0.07149 D51 -1.89941 -0.00004 0.00000 -0.13653 -0.13735 -2.03677 D52 1.17801 -0.00005 0.00000 -0.13971 -0.13954 1.03847 D53 -0.98125 -0.00006 0.00000 -0.14168 -0.14125 -1.12250 D54 -3.08376 -0.00012 0.00000 -0.14626 -0.14700 3.05242 D55 -1.06505 -0.00019 0.00000 -0.05788 -0.05863 -1.12369 D56 1.17208 -0.00012 0.00000 -0.06158 -0.06158 1.11050 D57 3.07148 -0.00026 0.00000 -0.05784 -0.05810 3.01338 D58 3.04692 0.00001 0.00000 -0.04818 -0.04670 3.00022 D59 -0.99913 0.00007 0.00000 -0.05189 -0.04964 -1.04877 D60 0.90027 -0.00007 0.00000 -0.04815 -0.04616 0.85410 D61 1.04670 0.00002 0.00000 -0.02172 -0.02201 1.02469 D62 -2.99935 0.00009 0.00000 -0.02542 -0.02495 -3.02430 D63 -1.09995 -0.00005 0.00000 -0.02168 -0.02147 -1.12143 D64 -0.07673 -0.00002 0.00000 0.20445 0.20430 0.12757 D65 2.10468 -0.00003 0.00000 0.21269 0.21222 2.31689 D66 -2.16847 -0.00007 0.00000 0.21490 0.21531 -1.95316 D67 -2.25804 -0.00001 0.00000 0.20993 0.21026 -2.04778 D68 -0.07664 -0.00002 0.00000 0.21817 0.21817 0.14154 D69 1.93340 -0.00005 0.00000 0.22039 0.22127 2.15467 D70 2.01271 0.00002 0.00000 0.21313 0.21260 2.22531 D71 -2.08908 0.00001 0.00000 0.22136 0.22052 -1.86856 D72 -0.07904 -0.00002 0.00000 0.22358 0.22361 0.14457 D73 -0.04609 0.00009 0.00000 0.06770 0.06777 0.02168 D74 -1.55174 -0.00007 0.00000 0.01981 0.02017 -1.53157 D75 1.67454 0.00006 0.00000 0.02445 0.02449 1.69903 D76 1.50598 0.00007 0.00000 0.05004 0.04973 1.55571 D77 0.00033 -0.00009 0.00000 0.00215 0.00213 0.00246 D78 -3.05657 0.00004 0.00000 0.00678 0.00645 -3.05012 D79 -1.72481 0.00002 0.00000 0.04463 0.04473 -1.68008 D80 3.05272 -0.00015 0.00000 -0.00325 -0.00287 3.04985 D81 -0.00418 -0.00002 0.00000 0.00138 0.00145 -0.00273 D82 -1.85858 0.00008 0.00000 -0.01051 -0.00896 -1.86754 D83 1.28266 0.00004 0.00000 -0.01435 -0.01307 1.26959 D84 3.06046 -0.00004 0.00000 -0.01065 -0.01058 3.04989 D85 -0.08148 -0.00009 0.00000 -0.01450 -0.01468 -0.09616 D86 0.00069 0.00001 0.00000 -0.00543 -0.00575 -0.00506 D87 -3.14125 -0.00003 0.00000 -0.00928 -0.00985 3.13208 D88 1.84185 0.00008 0.00000 -0.00481 -0.00605 1.83580 D89 -1.29798 0.00003 0.00000 -0.00174 -0.00276 -1.30074 D90 0.00634 0.00002 0.00000 0.00312 0.00332 0.00966 D91 -3.13349 -0.00004 0.00000 0.00619 0.00661 -3.12688 D92 -3.05784 0.00014 0.00000 0.00755 0.00748 -3.05036 D93 0.08551 0.00008 0.00000 0.01063 0.01077 0.09628 D94 -0.00579 -0.00001 0.00000 -0.00647 -0.00688 -0.01267 D95 3.13441 0.00003 0.00000 -0.00891 -0.00950 3.12491 D96 0.00329 0.00000 0.00000 0.00729 0.00775 0.01104 D97 -3.13803 0.00004 0.00000 0.01034 0.01101 -3.12702 Item Value Threshold Converged? Maximum Force 0.002552 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.431957 0.001800 NO RMS Displacement 0.091548 0.001200 NO Predicted change in Energy=-2.701537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.996197 -2.283125 -2.861383 2 6 0 3.425528 -2.325620 -3.023425 3 6 0 2.460508 0.177860 -3.086449 4 6 0 1.430597 -0.801105 -2.846303 5 1 0 1.480084 -2.765774 -3.737189 6 1 0 1.665418 -2.812949 -1.932191 7 1 0 0.673658 -0.791825 -3.679651 8 1 0 0.883306 -0.616589 -1.887790 9 6 0 4.049212 -1.511900 -4.046986 10 1 0 5.154619 -1.425346 -3.883790 11 1 0 3.885404 -1.953521 -5.068470 12 6 0 3.407191 -0.067664 -4.145647 13 1 0 4.219937 0.700569 -4.177896 14 1 0 2.886801 -0.068846 -5.143858 15 1 0 2.557668 1.080120 -2.473725 16 1 0 4.054601 -2.938454 -2.368792 17 6 0 3.629832 -0.032591 -0.696186 18 1 0 2.650674 0.355476 -0.417908 19 6 0 4.100499 -1.312319 -0.640758 20 1 0 3.598438 -2.220593 -0.308671 21 6 0 5.544333 -1.283832 -1.015639 22 6 0 4.761854 0.849392 -1.104534 23 8 0 5.910864 0.050785 -1.280279 24 8 0 6.416836 -2.126243 -1.136968 25 8 0 4.889470 2.044120 -1.308952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439115 0.000000 3 C 2.514495 2.683775 0.000000 4 C 1.586352 2.516996 1.441097 0.000000 5 H 1.125326 2.118478 3.170122 2.157788 0.000000 6 H 1.119610 2.127503 3.302941 2.222219 1.815101 7 H 2.154680 3.218066 2.117784 1.125838 2.133098 8 H 2.227948 3.267009 2.134362 1.119072 2.897485 9 C 2.493054 1.448724 2.510358 2.967156 2.875517 10 H 3.428809 2.130839 3.234850 3.915916 3.914134 11 H 2.923863 2.128886 3.240605 3.506019 2.866641 12 C 2.923783 2.521525 1.441662 2.476521 3.340715 13 H 3.947234 3.334923 2.135432 3.436362 4.440332 14 H 3.302408 3.143166 2.115542 2.817001 3.351267 15 H 3.431755 3.557305 1.094963 2.224435 4.189084 16 H 2.215656 1.095373 3.573175 3.417847 2.920697 17 C 3.524450 3.273494 2.669263 3.170213 4.619459 18 H 3.655288 3.818036 2.681198 2.953535 4.704265 19 C 3.209630 2.675717 3.300244 3.500592 4.308943 20 H 3.014536 2.722281 3.842332 3.626852 4.066864 21 C 4.122454 3.099332 3.991838 4.528485 5.110881 22 C 4.532995 3.943173 3.110488 4.105505 5.547100 23 O 4.824070 3.855225 3.896582 4.821923 5.796656 24 O 4.747659 3.542088 4.976133 5.435107 5.616197 25 O 5.431954 4.917029 3.541508 4.735246 6.376153 6 7 8 9 10 6 H 0.000000 7 H 2.849938 0.000000 8 H 2.331881 1.812575 0.000000 9 C 3.442029 3.470995 3.935311 0.000000 10 H 4.231868 4.530125 4.783536 1.120736 0.000000 11 H 3.937411 3.686959 4.573479 1.124852 1.814757 12 C 3.933161 2.865966 3.430632 1.583585 2.228312 13 H 4.890150 3.879637 4.255890 2.222904 2.340864 14 H 4.397350 2.750382 3.862123 2.153307 2.927604 15 H 4.030553 2.916835 2.454715 3.379115 3.874248 16 H 2.431989 4.213923 3.959740 2.202595 2.407229 17 C 3.621743 4.268075 3.050308 3.686746 3.798099 18 H 3.647287 3.982946 2.495807 4.314303 4.631782 19 C 3.138361 4.609666 3.519866 3.412455 3.411920 20 H 2.592927 4.686066 3.526810 3.831507 3.979396 21 C 4.268987 5.573374 4.788636 3.387693 2.897963 22 C 4.866794 5.102761 4.219683 3.839477 3.612888 23 O 5.162342 5.821967 5.107915 3.682717 3.086931 24 O 4.866201 6.421059 5.784699 3.801482 3.103140 25 O 5.862940 5.606770 4.843942 4.565977 4.328660 11 12 13 14 15 11 H 0.000000 12 C 2.153310 0.000000 13 H 2.819438 1.118829 0.000000 14 H 2.134219 1.125714 1.817233 0.000000 15 H 4.206966 2.198732 2.410683 2.925416 0.000000 16 H 2.878712 3.437702 4.067270 4.159255 4.289611 17 C 4.782484 3.456816 3.606667 4.509456 2.355272 18 H 5.337018 3.827193 4.088910 4.750832 2.181775 19 C 4.479067 3.783396 4.071526 4.826717 3.385832 20 H 4.775915 4.403869 4.887775 5.339988 4.082324 21 C 4.430121 3.980376 3.961280 5.057752 4.078536 22 C 4.933283 3.453183 3.124320 4.546991 2.605064 23 O 4.740267 3.806934 3.417256 4.907801 3.705100 24 O 4.679176 4.727352 4.697284 5.722691 5.192385 25 O 5.578823 3.834531 3.237938 4.814750 2.779082 16 17 18 19 20 16 H 0.000000 17 C 3.379657 0.000000 18 H 4.077614 1.089397 0.000000 19 C 2.373293 1.364663 2.221080 0.000000 20 H 2.228791 2.222275 2.747057 1.089637 0.000000 21 C 2.605397 2.309322 3.379035 1.491980 2.272407 22 C 4.055408 1.492017 2.274311 2.307699 3.378127 23 O 3.683222 2.356103 3.386053 2.354668 3.383858 24 O 2.785180 3.513553 4.567270 2.504818 2.939106 25 O 5.162007 2.504974 2.942394 3.512071 4.566739 21 22 23 24 25 21 C 0.000000 22 C 2.273944 0.000000 23 O 1.409107 1.410277 0.000000 24 O 1.218868 3.405058 2.239643 0.000000 25 O 3.404431 1.218789 2.239967 4.444588 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.375885 0.858344 -0.753278 2 6 0 -1.381236 1.355852 0.160073 3 6 0 -1.453783 -1.325873 0.084344 4 6 0 -2.384428 -0.725728 -0.837874 5 1 0 -3.411144 1.120596 -0.398564 6 1 0 -2.247006 1.281320 -1.781873 7 1 0 -3.441887 -1.005286 -0.571153 8 1 0 -2.203860 -1.047446 -1.894384 9 6 0 -1.258843 0.756202 1.473177 10 1 0 -0.290518 1.037002 1.962612 11 1 0 -2.095039 1.089085 2.147905 12 6 0 -1.402041 -0.820396 1.433493 13 1 0 -0.578682 -1.285028 2.031803 14 1 0 -2.375003 -1.018670 1.963838 15 1 0 -0.773320 -2.128669 -0.218036 16 1 0 -0.694797 2.159283 -0.128272 17 6 0 0.756818 -0.674226 -1.262344 18 1 0 0.272560 -1.349311 -1.967001 19 6 0 0.789800 0.690019 -1.255106 20 1 0 0.337859 1.396919 -1.950340 21 6 0 1.693593 1.118467 -0.148041 22 6 0 1.642230 -1.154856 -0.161819 23 8 0 2.200169 -0.033380 0.486162 24 8 0 2.057670 2.193617 0.295960 25 8 0 1.960096 -2.249817 0.268842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1500714 0.7206262 0.5911936 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3246027641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.017106 0.000659 0.007620 Ang= -2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.679344063781E-02 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9999 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 -0.000521760 -0.000482450 0.000665632 2 6 0.003390228 0.003606818 -0.004234192 3 6 0.000795964 0.000067292 -0.000345802 4 6 -0.000288301 0.000273141 -0.000117873 5 1 0.000139625 0.000332893 -0.000127434 6 1 -0.000216948 0.000022583 -0.000098205 7 1 0.000148036 -0.000119661 0.000110005 8 1 0.000501762 -0.000016009 0.000220225 9 6 -0.002570329 -0.001739521 0.003725310 10 1 -0.000145969 0.000001810 0.000047593 11 1 -0.000208681 -0.000127845 0.000382048 12 6 -0.000139531 -0.001958206 -0.000695873 13 1 0.000457331 -0.000411041 0.000349674 14 1 0.000004493 0.000542672 -0.000001152 15 1 -0.000860875 -0.000104827 0.000451422 16 1 -0.000113733 0.000360974 0.000826560 17 6 0.003040858 -0.006209816 0.000304960 18 1 0.000202451 0.000095585 -0.000023184 19 6 -0.002419841 0.005615826 -0.001341350 20 1 0.000107847 0.000206504 -0.000415117 21 6 -0.000873282 -0.000506135 0.000286722 22 6 -0.000714517 0.000004585 0.000116193 23 8 0.000031109 0.000485149 -0.000219498 24 8 0.000158299 -0.000046278 0.000024334 25 8 0.000095762 0.000105959 0.000109001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006209816 RMS 0.001482599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005519988 RMS 0.000654951 Search for a saddle point. Step number 33 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00986 -0.00033 0.00061 0.00294 0.00747 Eigenvalues --- 0.01043 0.01308 0.01349 0.01603 0.01958 Eigenvalues --- 0.02232 0.02524 0.02790 0.03002 0.03332 Eigenvalues --- 0.03488 0.03563 0.03645 0.03657 0.03816 Eigenvalues --- 0.03867 0.03896 0.04076 0.04257 0.04312 Eigenvalues --- 0.04635 0.05111 0.05539 0.05633 0.06299 Eigenvalues --- 0.06800 0.06936 0.07246 0.08110 0.08368 Eigenvalues --- 0.08762 0.09324 0.10945 0.11593 0.14628 Eigenvalues --- 0.17509 0.18958 0.21486 0.26235 0.30148 Eigenvalues --- 0.30640 0.31910 0.32198 0.32298 0.32592 Eigenvalues --- 0.32735 0.32750 0.33554 0.33697 0.34238 Eigenvalues --- 0.34413 0.34837 0.37621 0.39556 0.41092 Eigenvalues --- 0.45481 0.45904 0.55307 0.57061 0.63233 Eigenvalues --- 1.07910 1.19258 1.43442 1.50044 Eigenvectors required to have negative eigenvalues: R7 R11 D51 D41 D40 1 -0.50485 -0.49843 0.20040 -0.19492 -0.18501 A18 D23 A12 D42 D49 1 0.17783 -0.17522 0.17428 -0.17304 0.17072 RFO step: Lambda0=1.198818249D-05 Lambda=-6.92170915D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06486914 RMS(Int)= 0.00403913 Iteration 2 RMS(Cart)= 0.00444117 RMS(Int)= 0.00088101 Iteration 3 RMS(Cart)= 0.00001931 RMS(Int)= 0.00088077 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71953 0.00037 0.00000 0.00339 0.00343 2.72296 R2 2.99777 -0.00094 0.00000 0.00944 0.01010 3.00787 R3 2.12656 -0.00011 0.00000 0.00015 0.00015 2.12671 R4 2.11576 -0.00003 0.00000 -0.00463 -0.00463 2.11113 R5 2.73769 -0.00522 0.00000 -0.03820 -0.03841 2.69928 R6 2.06996 0.00023 0.00000 0.00081 0.00081 2.07076 R7 5.05637 -0.00095 0.00000 0.05179 0.05151 5.10789 R8 2.72328 -0.00077 0.00000 -0.00337 -0.00296 2.72032 R9 2.72435 -0.00010 0.00000 0.01067 0.01056 2.73491 R10 2.06918 0.00009 0.00000 0.00068 0.00068 2.06986 R11 5.04418 -0.00016 0.00000 0.04202 0.04219 5.08637 R12 2.12753 -0.00018 0.00000 -0.00325 -0.00325 2.12427 R13 2.11474 -0.00006 0.00000 0.00163 0.00163 2.11637 R14 2.11788 -0.00014 0.00000 -0.00014 -0.00014 2.11775 R15 2.12566 -0.00027 0.00000 0.00004 0.00004 2.12570 R16 2.99254 -0.00107 0.00000 0.00882 0.00842 3.00097 R17 2.11428 0.00004 0.00000 0.00054 0.00054 2.11482 R18 2.12729 0.00000 0.00000 -0.00284 -0.00284 2.12445 R19 2.05866 -0.00015 0.00000 0.00115 0.00115 2.05981 R20 2.57884 -0.00552 0.00000 -0.01995 -0.02076 2.55808 R21 2.81950 -0.00027 0.00000 0.00466 0.00451 2.82402 R22 2.05912 -0.00035 0.00000 0.00083 0.00083 2.05994 R23 2.81943 -0.00037 0.00000 0.00108 0.00087 2.82030 R24 2.66283 -0.00013 0.00000 0.00222 0.00267 2.66550 R25 2.30333 0.00014 0.00000 -0.00034 -0.00034 2.30298 R26 2.66504 -0.00071 0.00000 0.00126 0.00175 2.66679 R27 2.30318 0.00010 0.00000 -0.00057 -0.00057 2.30261 A1 1.96359 -0.00034 0.00000 -0.01438 -0.01971 1.94388 A2 1.93395 -0.00003 0.00000 -0.01175 -0.01116 1.92278 A3 1.95294 0.00033 0.00000 0.02455 0.02654 1.97948 A4 1.81787 0.00020 0.00000 -0.00331 -0.00200 1.81587 A5 1.90591 -0.00017 0.00000 -0.00471 -0.00277 1.90314 A6 1.88330 0.00000 0.00000 0.00835 0.00759 1.89089 A7 2.08351 0.00051 0.00000 -0.01621 -0.01781 2.06570 A8 2.11721 -0.00058 0.00000 0.00985 0.01219 2.12940 A9 1.71034 -0.00015 0.00000 0.06105 0.06037 1.77072 A10 2.08203 0.00007 0.00000 0.00563 0.00456 2.08659 A11 1.88372 0.00000 0.00000 -0.02057 -0.01914 1.86457 A12 1.08696 -0.00015 0.00000 -0.06139 -0.06123 1.02573 A13 2.06694 -0.00006 0.00000 0.01404 0.01315 2.08009 A14 2.12932 -0.00054 0.00000 -0.02529 -0.02476 2.10456 A15 1.68131 0.00020 0.00000 -0.02419 -0.02553 1.65578 A16 2.08656 0.00059 0.00000 0.01100 0.01129 2.09784 A17 1.93566 -0.00046 0.00000 0.01509 0.01647 1.95212 A18 1.07583 0.00004 0.00000 -0.00645 -0.00661 1.06922 A19 1.95870 -0.00036 0.00000 -0.00500 -0.01003 1.94867 A20 1.81355 0.00006 0.00000 -0.00452 -0.00315 1.81040 A21 1.91405 0.00008 0.00000 0.00378 0.00556 1.91961 A22 1.93002 0.00024 0.00000 0.01845 0.02010 1.95012 A23 1.96085 -0.00009 0.00000 -0.01384 -0.01279 1.94806 A24 1.87951 0.00010 0.00000 0.00239 0.00169 1.88120 A25 1.94455 -0.00022 0.00000 0.01022 0.01065 1.95521 A26 1.93734 -0.00037 0.00000 0.00393 0.00425 1.94158 A27 1.96247 0.00070 0.00000 -0.00885 -0.01046 1.95201 A28 1.88198 0.00020 0.00000 0.00181 0.00152 1.88351 A29 1.91614 -0.00033 0.00000 -0.00099 -0.00011 1.91603 A30 1.81568 0.00002 0.00000 -0.00690 -0.00671 1.80897 A31 1.95603 -0.00060 0.00000 -0.00368 -0.00496 1.95107 A32 1.96195 0.00039 0.00000 -0.00308 -0.00284 1.95911 A33 1.92635 -0.00002 0.00000 0.00855 0.00881 1.93516 A34 1.91082 -0.00033 0.00000 -0.01303 -0.01239 1.89842 A35 1.81492 0.00065 0.00000 0.00762 0.00770 1.82262 A36 1.88701 -0.00007 0.00000 0.00470 0.00456 1.89157 A37 1.37649 0.00004 0.00000 0.01077 0.01078 1.38727 A38 1.83526 -0.00008 0.00000 -0.02467 -0.02505 1.81021 A39 1.61149 -0.00023 0.00000 -0.00041 0.00021 1.61170 A40 2.25709 -0.00005 0.00000 0.00726 0.00656 2.26365 A41 2.14275 -0.00066 0.00000 -0.00898 -0.00862 2.13413 A42 1.87945 0.00072 0.00000 0.00280 0.00306 1.88251 A43 1.80489 0.00067 0.00000 0.01905 0.01858 1.82347 A44 1.40959 -0.00025 0.00000 -0.01108 -0.01073 1.39886 A45 1.59840 -0.00047 0.00000 -0.00815 -0.00814 1.59027 A46 2.25899 -0.00006 0.00000 0.00086 0.00006 2.25904 A47 1.88142 0.00047 0.00000 0.00424 0.00473 1.88615 A48 2.13931 -0.00041 0.00000 -0.00509 -0.00478 2.13454 A49 1.89336 0.00001 0.00000 -0.00260 -0.00312 1.89024 A50 2.35258 0.00007 0.00000 0.00163 0.00189 2.35447 A51 2.03724 -0.00008 0.00000 0.00096 0.00123 2.03847 A52 1.89391 -0.00003 0.00000 -0.00307 -0.00350 1.89040 A53 2.35295 0.00008 0.00000 0.00101 0.00123 2.35418 A54 2.03632 -0.00005 0.00000 0.00207 0.00228 2.03860 A55 1.87655 -0.00117 0.00000 -0.00133 -0.00113 1.87542 D1 -0.81476 -0.00030 0.00000 -0.14498 -0.14469 -0.95945 D2 2.29483 -0.00036 0.00000 -0.17147 -0.17177 2.12306 D3 1.20696 -0.00018 0.00000 -0.13479 -0.13433 1.07263 D4 1.21235 -0.00028 0.00000 -0.16575 -0.16609 1.04626 D5 -1.96124 -0.00034 0.00000 -0.19224 -0.19317 -2.15441 D6 -3.04911 -0.00017 0.00000 -0.15556 -0.15574 3.07833 D7 -2.96813 -0.00008 0.00000 -0.14660 -0.14605 -3.11418 D8 0.14146 -0.00014 0.00000 -0.17309 -0.17313 -0.03167 D9 -0.94641 0.00004 0.00000 -0.13641 -0.13570 -1.08210 D10 0.06674 -0.00020 0.00000 0.17815 0.17714 0.24388 D11 2.15241 -0.00006 0.00000 0.19491 0.19408 2.34648 D12 -2.12554 0.00013 0.00000 0.19702 0.19685 -1.92869 D13 -2.02887 -0.00011 0.00000 0.20203 0.20183 -1.82704 D14 0.05680 0.00003 0.00000 0.21879 0.21877 0.27557 D15 2.06204 0.00021 0.00000 0.22090 0.22154 2.28358 D16 2.24613 -0.00013 0.00000 0.19620 0.19535 2.44148 D17 -1.95139 0.00001 0.00000 0.21295 0.21229 -1.73910 D18 0.05385 0.00019 0.00000 0.21506 0.21506 0.26891 D19 2.87146 0.00010 0.00000 0.01558 0.01485 2.88631 D20 -1.31403 -0.00005 0.00000 0.02740 0.02701 -1.28702 D21 0.71183 0.00019 0.00000 0.01574 0.01481 0.72663 D22 -0.23878 0.00017 0.00000 0.04144 0.04109 -0.19769 D23 1.85891 0.00003 0.00000 0.05326 0.05325 1.91216 D24 -2.39841 0.00026 0.00000 0.04160 0.04105 -2.35737 D25 0.94320 0.00002 0.00000 -0.03840 -0.03816 0.90504 D26 3.04089 -0.00013 0.00000 -0.02658 -0.02600 3.01489 D27 -1.21643 0.00010 0.00000 -0.03824 -0.03820 -1.25464 D28 -1.14493 -0.00032 0.00000 0.02266 0.02469 -1.12024 D29 1.09812 -0.00045 0.00000 0.02125 0.02246 1.12057 D30 -3.04244 -0.00077 0.00000 0.01831 0.01996 -3.02248 D31 1.02762 0.00017 0.00000 0.02624 0.02652 1.05413 D32 -3.01252 0.00005 0.00000 0.02484 0.02428 -2.98824 D33 -0.86989 -0.00027 0.00000 0.02190 0.02178 -0.84811 D34 3.02183 0.00023 0.00000 0.03425 0.03566 3.05749 D35 -1.01831 0.00010 0.00000 0.03285 0.03342 -0.98489 D36 1.12432 -0.00021 0.00000 0.02990 0.03092 1.15525 D37 0.77732 -0.00014 0.00000 -0.11786 -0.11808 0.65925 D38 -1.23887 -0.00015 0.00000 -0.12086 -0.12062 -1.35949 D39 2.94380 -0.00038 0.00000 -0.12740 -0.12801 2.81580 D40 -2.33471 0.00001 0.00000 -0.10781 -0.10763 -2.44234 D41 1.93228 0.00000 0.00000 -0.11081 -0.11017 1.82211 D42 -0.16824 -0.00023 0.00000 -0.11735 -0.11756 -0.28580 D43 -1.28084 0.00031 0.00000 -0.12566 -0.12609 -1.40693 D44 2.98615 0.00031 0.00000 -0.12866 -0.12863 2.85752 D45 0.88564 0.00007 0.00000 -0.13520 -0.13602 0.74962 D46 -0.88032 -0.00020 0.00000 -0.01243 -0.01134 -0.89166 D47 -3.04129 0.00040 0.00000 0.01001 0.01082 -3.03047 D48 1.13363 0.00023 0.00000 0.00011 0.00071 1.13434 D49 2.23246 -0.00037 0.00000 -0.02286 -0.02238 2.21009 D50 0.07149 0.00023 0.00000 -0.00042 -0.00021 0.07128 D51 -2.03677 0.00007 0.00000 -0.01032 -0.01032 -2.04709 D52 1.03847 -0.00031 0.00000 -0.02433 -0.02446 1.01401 D53 -1.12250 0.00029 0.00000 -0.00189 -0.00230 -1.12480 D54 3.05242 0.00012 0.00000 -0.01179 -0.01241 3.04001 D55 -1.12369 0.00030 0.00000 0.01154 0.01015 -1.11354 D56 1.11050 0.00026 0.00000 0.02205 0.01985 1.13035 D57 3.01338 0.00093 0.00000 0.02149 0.01979 3.03317 D58 3.00022 0.00044 0.00000 0.00260 0.00261 3.00283 D59 -1.04877 0.00040 0.00000 0.01311 0.01231 -1.03646 D60 0.85410 0.00107 0.00000 0.01255 0.01225 0.86635 D61 1.02469 -0.00045 0.00000 -0.00248 -0.00218 1.02251 D62 -3.02430 -0.00049 0.00000 0.00803 0.00752 -3.01678 D63 -1.12143 0.00018 0.00000 0.00747 0.00746 -1.11396 D64 0.12757 0.00004 0.00000 0.05645 0.05636 0.18393 D65 2.31689 -0.00014 0.00000 0.04002 0.04011 2.35701 D66 -1.95316 -0.00003 0.00000 0.04352 0.04372 -1.90944 D67 -2.04778 0.00007 0.00000 0.05028 0.05015 -1.99763 D68 0.14154 -0.00011 0.00000 0.03385 0.03391 0.17545 D69 2.15467 0.00000 0.00000 0.03736 0.03751 2.19219 D70 2.22531 -0.00002 0.00000 0.05219 0.05189 2.27720 D71 -1.86856 -0.00020 0.00000 0.03576 0.03565 -1.83291 D72 0.14457 -0.00009 0.00000 0.03927 0.03925 0.18382 D73 0.02168 0.00021 0.00000 -0.00639 -0.00588 0.01580 D74 -1.53157 0.00001 0.00000 -0.00762 -0.00698 -1.53855 D75 1.69903 0.00006 0.00000 -0.00744 -0.00686 1.69218 D76 1.55571 0.00018 0.00000 -0.01046 -0.01064 1.54507 D77 0.00246 -0.00002 0.00000 -0.01168 -0.01174 -0.00928 D78 -3.05012 0.00003 0.00000 -0.01151 -0.01162 -3.06174 D79 -1.68008 0.00026 0.00000 0.00199 0.00189 -1.67819 D80 3.04985 0.00006 0.00000 0.00076 0.00079 3.05065 D81 -0.00273 0.00011 0.00000 0.00094 0.00092 -0.00181 D82 -1.86754 0.00002 0.00000 0.02674 0.02690 -1.84064 D83 1.26959 0.00006 0.00000 0.02869 0.02885 1.29844 D84 3.04989 0.00006 0.00000 0.01334 0.01321 3.06309 D85 -0.09616 0.00010 0.00000 0.01528 0.01516 -0.08101 D86 -0.00506 -0.00004 0.00000 0.00088 0.00086 -0.00419 D87 3.13208 0.00000 0.00000 0.00282 0.00281 3.13489 D88 1.83580 0.00046 0.00000 0.01537 0.01497 1.85077 D89 -1.30074 0.00040 0.00000 0.01567 0.01533 -1.28541 D90 0.00966 -0.00014 0.00000 -0.00246 -0.00242 0.00724 D91 -3.12688 -0.00020 0.00000 -0.00217 -0.00206 -3.12894 D92 -3.05036 -0.00011 0.00000 -0.00263 -0.00255 -3.05292 D93 0.09628 -0.00017 0.00000 -0.00233 -0.00220 0.09408 D94 -0.01267 0.00013 0.00000 0.00300 0.00294 -0.00973 D95 3.12491 0.00017 0.00000 0.00278 0.00266 3.12757 D96 0.01104 -0.00006 0.00000 -0.00243 -0.00238 0.00865 D97 -3.12702 -0.00009 0.00000 -0.00397 -0.00393 -3.13095 Item Value Threshold Converged? Maximum Force 0.005520 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.352022 0.001800 NO RMS Displacement 0.065629 0.001200 NO Predicted change in Energy=-6.109764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.975348 -2.297225 -2.946766 2 6 0 3.413834 -2.332701 -3.022781 3 6 0 2.464413 0.159739 -3.090394 4 6 0 1.439013 -0.806354 -2.794636 5 1 0 1.526727 -2.651204 -3.916291 6 1 0 1.559028 -2.920645 -2.118473 7 1 0 0.590849 -0.751594 -3.530338 8 1 0 1.013228 -0.655443 -1.769848 9 6 0 4.059932 -1.544825 -4.023847 10 1 0 5.158779 -1.438929 -3.830958 11 1 0 3.929947 -1.997317 -5.045461 12 6 0 3.397895 -0.108126 -4.163427 13 1 0 4.210734 0.659071 -4.219319 14 1 0 2.869983 -0.138145 -5.155522 15 1 0 2.563225 1.069497 -2.488476 16 1 0 4.019512 -2.898608 -2.306064 17 6 0 3.639910 -0.008008 -0.674877 18 1 0 2.663496 0.386722 -0.393958 19 6 0 4.103899 -1.278932 -0.631241 20 1 0 3.603203 -2.187736 -0.297114 21 6 0 5.544023 -1.259624 -1.022446 22 6 0 4.768144 0.877655 -1.094327 23 8 0 5.912708 0.075474 -1.289189 24 8 0 6.410782 -2.105953 -1.155315 25 8 0 4.894917 2.073236 -1.292375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440930 0.000000 3 C 2.509280 2.668001 0.000000 4 C 1.591696 2.506333 1.439533 0.000000 5 H 1.125407 2.112103 3.076160 2.160850 0.000000 6 H 1.117159 2.145637 3.354567 2.223022 1.818184 7 H 2.155544 3.275173 2.129394 1.124116 2.152520 8 H 2.237467 3.185270 2.124688 1.119936 2.975560 9 C 2.464082 1.428399 2.514469 2.987560 2.766364 10 H 3.413605 2.120569 3.219283 3.912899 3.829974 11 H 2.883560 2.114258 3.259288 3.562212 2.734604 12 C 2.880287 2.500012 1.447252 2.489644 3.166953 13 H 3.918676 3.319255 2.138560 3.443781 4.272427 14 H 3.215680 3.108124 2.125552 2.840416 3.107329 15 H 3.448252 3.547389 1.095322 2.208258 4.117839 16 H 2.225031 1.095800 3.519515 3.357857 2.977922 17 C 3.629429 3.311791 2.691590 3.158272 4.686021 18 H 3.767486 3.856032 2.713287 2.947210 4.788327 19 C 3.305950 2.702977 3.287115 3.464856 4.395055 20 H 3.111680 2.736080 3.822289 3.581836 4.198214 21 C 4.185100 3.112963 3.971776 4.494132 5.142909 22 C 4.616395 3.982396 3.131591 4.100006 5.560856 23 O 4.886723 3.879307 3.891295 4.801868 5.794245 24 O 4.787375 3.538438 4.944868 5.393962 5.636869 25 O 5.510156 4.959858 3.577946 4.742584 6.367886 6 7 8 9 10 6 H 0.000000 7 H 2.763243 0.000000 8 H 2.355967 1.813000 0.000000 9 C 3.431888 3.592673 3.892803 0.000000 10 H 4.252799 4.629124 4.695489 1.120663 0.000000 11 H 3.878279 3.872595 4.586666 1.124873 1.815721 12 C 3.933641 2.948619 3.422778 1.588043 2.232103 13 H 4.925390 3.945660 4.236968 2.217680 2.334784 14 H 4.322566 2.865657 3.895885 2.162271 2.947049 15 H 4.131168 2.879603 2.427825 3.381150 3.851150 16 H 2.467723 4.226611 3.789071 2.187496 2.398728 17 C 3.859727 4.243035 2.918491 3.708615 3.783563 18 H 3.890049 3.927914 2.388005 4.342465 4.623031 19 C 3.373937 4.585233 3.352225 3.403294 3.372916 20 H 2.834282 4.646559 3.350349 3.809262 3.933012 21 C 4.454263 5.575083 4.631604 3.360398 2.840476 22 C 5.076848 5.102783 4.111704 3.866790 3.606703 23 O 5.349671 5.833435 4.976965 3.679199 3.053263 24 O 5.013075 6.430136 5.622742 3.750979 3.028449 25 O 6.062132 5.613657 4.768772 4.609610 4.341581 11 12 13 14 15 11 H 0.000000 12 C 2.151768 0.000000 13 H 2.796023 1.119117 0.000000 14 H 2.142931 1.124208 1.819242 0.000000 15 H 4.220361 2.211092 2.424573 2.943745 0.000000 16 H 2.885246 3.409251 4.044031 4.130494 4.230827 17 C 4.810766 3.498367 3.651562 4.548175 2.368418 18 H 5.378105 3.872094 4.135397 4.794853 2.205276 19 C 4.475676 3.787554 4.079408 4.826289 3.367211 20 H 4.763383 4.394918 4.884373 5.323773 4.061180 21 C 4.397054 3.974617 3.959678 5.048814 4.056995 22 C 4.957771 3.502674 3.181833 4.596539 2.615744 23 O 4.726244 3.823511 3.438454 4.924667 3.693968 24 O 4.615147 4.702929 4.676932 5.693082 5.163767 25 O 5.620162 3.904146 3.321893 4.890242 2.806232 16 17 18 19 20 16 H 0.000000 17 C 3.340724 0.000000 18 H 4.035879 1.090005 0.000000 19 C 2.331417 1.353676 2.214829 0.000000 20 H 2.171297 2.212526 2.742310 1.090075 0.000000 21 C 2.580325 2.304994 3.376817 1.492438 2.270305 22 C 4.035953 1.494406 2.271800 2.303592 3.374798 23 O 3.669249 2.355835 3.384626 2.353529 3.382329 24 O 2.769603 3.508551 4.564564 2.506058 2.936954 25 O 5.149090 2.507573 2.937810 3.507113 4.562342 21 22 23 24 25 21 C 0.000000 22 C 2.274889 0.000000 23 O 1.410521 1.411202 0.000000 24 O 1.218687 3.406450 2.241567 0.000000 25 O 3.406194 1.218486 2.242088 4.447725 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.469065 0.775716 -0.724227 2 6 0 -1.432099 1.326272 0.111158 3 6 0 -1.421083 -1.341688 0.121243 4 6 0 -2.328108 -0.804006 -0.858786 5 1 0 -3.474749 0.919867 -0.240118 6 1 0 -2.502700 1.226962 -1.745643 7 1 0 -3.376590 -1.179387 -0.705780 8 1 0 -2.016983 -1.073191 -1.900418 9 6 0 -1.272354 0.800422 1.429600 10 1 0 -0.295238 1.103182 1.887275 11 1 0 -2.096566 1.150169 2.110548 12 6 0 -1.410774 -0.781363 1.455585 13 1 0 -0.588970 -1.204469 2.086491 14 1 0 -2.389455 -0.968397 1.976205 15 1 0 -0.719860 -2.139295 -0.146785 16 1 0 -0.736449 2.090140 -0.254020 17 6 0 0.804006 -0.701449 -1.251247 18 1 0 0.346155 -1.415038 -1.936283 19 6 0 0.788365 0.651932 -1.274804 20 1 0 0.319182 1.326593 -1.991019 21 6 0 1.662785 1.144250 -0.170094 22 6 0 1.693287 -1.130069 -0.129323 23 8 0 2.202163 0.026184 0.499657 24 8 0 1.982767 2.242885 0.249204 25 8 0 2.045379 -2.203723 0.326755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1536229 0.7145122 0.5873561 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0267047702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.014133 0.001269 -0.012906 Ang= 2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.634919043603E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 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 0.000496574 0.000185516 0.000182863 2 6 -0.005930411 -0.008769256 0.006939919 3 6 0.002917380 0.001497547 -0.007474872 4 6 0.000765247 -0.002349154 0.000170997 5 1 -0.000365436 -0.000064025 0.000377895 6 1 0.000660158 0.000571705 0.000602734 7 1 0.000333443 -0.000512863 -0.000413840 8 1 -0.000484849 -0.000115283 -0.000208386 9 6 0.005054249 0.007018015 -0.007715909 10 1 0.000301614 0.000273500 -0.000099017 11 1 0.000121204 0.000258353 -0.000584644 12 6 -0.004226824 0.002998259 0.005560318 13 1 -0.000368510 0.000043032 -0.000065729 14 1 -0.000175298 -0.000355628 0.000466901 15 1 0.001712242 -0.000370719 0.000204257 16 1 -0.001537376 -0.001052399 0.000145630 17 6 -0.000520057 0.005398544 0.000002907 18 1 0.000100906 0.000040043 -0.000075684 19 6 0.001117927 -0.004836669 0.002516589 20 1 -0.000039715 -0.000142758 -0.000373699 21 6 0.000656080 0.000702254 -0.000379194 22 6 0.000094278 -0.000473148 -0.000202237 23 8 -0.000505530 0.000139381 0.000113354 24 8 -0.000262640 0.000460301 0.000113052 25 8 0.000085346 -0.000544546 0.000195794 ------------------------------------------------------------------- Cartesian Forces: Max 0.008769256 RMS 0.002577366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011550389 RMS 0.001200765 Search for a saddle point. Step number 34 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00922 -0.00119 0.00161 0.00279 0.00570 Eigenvalues --- 0.00916 0.01299 0.01341 0.01591 0.01964 Eigenvalues --- 0.02178 0.02564 0.02799 0.02997 0.03320 Eigenvalues --- 0.03479 0.03547 0.03625 0.03658 0.03819 Eigenvalues --- 0.03871 0.03892 0.04054 0.04250 0.04268 Eigenvalues --- 0.04606 0.05111 0.05566 0.05611 0.06297 Eigenvalues --- 0.06796 0.06931 0.07237 0.08103 0.08362 Eigenvalues --- 0.08774 0.09326 0.10943 0.11571 0.14556 Eigenvalues --- 0.17367 0.18917 0.21483 0.26206 0.30143 Eigenvalues --- 0.30622 0.31896 0.32198 0.32298 0.32591 Eigenvalues --- 0.32742 0.32759 0.33553 0.33696 0.34215 Eigenvalues --- 0.34406 0.34825 0.37629 0.39519 0.41079 Eigenvalues --- 0.45273 0.45943 0.55108 0.57047 0.63217 Eigenvalues --- 1.07910 1.19018 1.43440 1.49696 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D41 1 0.50060 0.48194 -0.21628 -0.18975 0.18247 A18 A12 D50 D5 D40 1 -0.18213 -0.17866 -0.17847 -0.17411 0.17328 RFO step: Lambda0=1.711682488D-04 Lambda=-1.56799957D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08185481 RMS(Int)= 0.00322935 Iteration 2 RMS(Cart)= 0.00405056 RMS(Int)= 0.00079316 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00079313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72296 -0.00171 0.00000 -0.00452 -0.00508 2.71788 R2 3.00787 -0.00035 0.00000 -0.01116 -0.01210 2.99577 R3 2.12671 -0.00016 0.00000 0.00198 0.00198 2.12869 R4 2.11113 -0.00012 0.00000 0.00059 0.00059 2.11171 R5 2.69928 0.01155 0.00000 0.06651 0.06708 2.76637 R6 2.07076 -0.00021 0.00000 -0.00454 -0.00454 2.06623 R7 5.10789 0.00097 0.00000 -0.17370 -0.17343 4.93446 R8 2.72032 0.00260 0.00000 0.00656 0.00652 2.72684 R9 2.73491 -0.00634 0.00000 -0.02929 -0.02956 2.70535 R10 2.06986 -0.00004 0.00000 -0.00013 -0.00013 2.06973 R11 5.08637 0.00119 0.00000 -0.00439 -0.00431 5.08205 R12 2.12427 -0.00001 0.00000 0.00105 0.00105 2.12533 R13 2.11637 -0.00002 0.00000 0.00072 0.00072 2.11709 R14 2.11775 0.00030 0.00000 0.00036 0.00036 2.11811 R15 2.12570 0.00041 0.00000 0.00030 0.00030 2.12601 R16 3.00097 0.00072 0.00000 -0.02132 -0.02114 2.97982 R17 2.11482 -0.00023 0.00000 0.00017 0.00017 2.11499 R18 2.12445 -0.00032 0.00000 0.00372 0.00372 2.12817 R19 2.05981 -0.00010 0.00000 0.00013 0.00013 2.05994 R20 2.55808 0.00435 0.00000 0.01946 0.02002 2.57809 R21 2.82402 -0.00077 0.00000 0.01036 0.01046 2.83448 R22 2.05994 0.00002 0.00000 -0.00238 -0.00238 2.05756 R23 2.82030 0.00031 0.00000 0.01274 0.01265 2.83295 R24 2.66550 0.00010 0.00000 -0.00318 -0.00327 2.66223 R25 2.30298 -0.00052 0.00000 0.00057 0.00057 2.30355 R26 2.66679 -0.00029 0.00000 -0.00160 -0.00157 2.66522 R27 2.30261 -0.00056 0.00000 -0.00005 -0.00005 2.30256 A1 1.94388 -0.00037 0.00000 0.00778 0.00582 1.94970 A2 1.92278 0.00074 0.00000 -0.00226 -0.00179 1.92099 A3 1.97948 -0.00054 0.00000 -0.00549 -0.00494 1.97454 A4 1.81587 -0.00072 0.00000 -0.00903 -0.00827 1.80759 A5 1.90314 0.00079 0.00000 0.00494 0.00548 1.90862 A6 1.89089 0.00011 0.00000 0.00377 0.00347 1.89436 A7 2.06570 -0.00091 0.00000 -0.00900 -0.00987 2.05583 A8 2.12940 -0.00003 0.00000 -0.00766 -0.00778 2.12162 A9 1.77072 0.00033 0.00000 -0.04240 -0.04229 1.72843 A10 2.08659 0.00091 0.00000 0.02124 0.01873 2.10532 A11 1.86457 -0.00078 0.00000 0.00874 0.00735 1.87192 A12 1.02573 0.00029 0.00000 0.11718 0.11753 1.14326 A13 2.08009 0.00041 0.00000 -0.00184 -0.00160 2.07849 A14 2.10456 0.00031 0.00000 0.02328 0.02216 2.12672 A15 1.65578 -0.00126 0.00000 -0.06878 -0.06739 1.58839 A16 2.09784 -0.00072 0.00000 -0.02305 -0.02317 2.07467 A17 1.95212 0.00125 0.00000 0.04051 0.03825 1.99038 A18 1.06922 -0.00016 0.00000 0.00085 0.00340 1.07263 A19 1.94867 0.00150 0.00000 0.00023 -0.00065 1.94802 A20 1.81040 -0.00054 0.00000 0.00034 0.00099 1.81139 A21 1.91961 -0.00080 0.00000 0.00487 0.00480 1.92441 A22 1.95012 -0.00048 0.00000 0.00060 0.00079 1.95091 A23 1.94806 0.00000 0.00000 -0.00084 -0.00055 1.94751 A24 1.88120 0.00024 0.00000 -0.00520 -0.00535 1.87585 A25 1.95521 0.00085 0.00000 -0.01277 -0.01189 1.94331 A26 1.94158 0.00051 0.00000 -0.01034 -0.00997 1.93162 A27 1.95201 -0.00167 0.00000 0.00362 0.00114 1.95315 A28 1.88351 -0.00034 0.00000 -0.00215 -0.00276 1.88075 A29 1.91603 0.00023 0.00000 0.01587 0.01624 1.93227 A30 1.80897 0.00041 0.00000 0.00738 0.00862 1.81759 A31 1.95107 0.00179 0.00000 0.00197 -0.00189 1.94918 A32 1.95911 -0.00077 0.00000 0.00464 0.00559 1.96469 A33 1.93516 -0.00039 0.00000 -0.00799 -0.00690 1.92827 A34 1.89842 -0.00017 0.00000 0.00294 0.00430 1.90272 A35 1.82262 -0.00086 0.00000 0.00343 0.00453 1.82715 A36 1.89157 0.00038 0.00000 -0.00521 -0.00579 1.88578 A37 1.38727 0.00011 0.00000 0.00002 0.00023 1.38750 A38 1.81021 0.00023 0.00000 -0.02757 -0.02924 1.78097 A39 1.61170 -0.00018 0.00000 0.04665 0.04822 1.65992 A40 2.26365 -0.00028 0.00000 0.00285 0.00357 2.26722 A41 2.13413 0.00030 0.00000 -0.00569 -0.00608 2.12806 A42 1.88251 -0.00002 0.00000 0.00148 0.00103 1.88354 A43 1.82347 -0.00060 0.00000 0.03884 0.03757 1.86104 A44 1.39886 -0.00030 0.00000 0.01338 0.01471 1.41357 A45 1.59027 0.00100 0.00000 -0.03392 -0.03386 1.55641 A46 2.25904 0.00048 0.00000 -0.00554 -0.00605 2.25299 A47 1.88615 -0.00109 0.00000 -0.00954 -0.00926 1.87689 A48 2.13454 0.00063 0.00000 0.01331 0.01333 2.14787 A49 1.89024 0.00014 0.00000 0.00415 0.00407 1.89431 A50 2.35447 0.00007 0.00000 -0.00282 -0.00278 2.35169 A51 2.03847 -0.00022 0.00000 -0.00136 -0.00133 2.03714 A52 1.89040 0.00010 0.00000 -0.00177 -0.00157 1.88883 A53 2.35418 0.00008 0.00000 0.00152 0.00142 2.35560 A54 2.03860 -0.00018 0.00000 0.00025 0.00015 2.03875 A55 1.87542 0.00087 0.00000 0.00560 0.00562 1.88104 D1 -0.95945 0.00162 0.00000 0.00601 0.00631 -0.95314 D2 2.12306 0.00099 0.00000 0.09686 0.09625 2.21932 D3 1.07263 0.00044 0.00000 -0.01744 -0.01796 1.05467 D4 1.04626 0.00097 0.00000 -0.00183 -0.00150 1.04476 D5 -2.15441 0.00033 0.00000 0.08901 0.08845 -2.06596 D6 3.07833 -0.00022 0.00000 -0.02528 -0.02576 3.05257 D7 -3.11418 0.00127 0.00000 -0.00245 -0.00175 -3.11593 D8 -0.03167 0.00064 0.00000 0.08840 0.08819 0.05653 D9 -1.08210 0.00009 0.00000 -0.02590 -0.02602 -1.10812 D10 0.24388 0.00048 0.00000 0.08525 0.08519 0.32906 D11 2.34648 0.00036 0.00000 0.08629 0.08639 2.43287 D12 -1.92869 0.00000 0.00000 0.08261 0.08285 -1.84584 D13 -1.82704 0.00022 0.00000 0.08931 0.08925 -1.73779 D14 0.27557 0.00009 0.00000 0.09034 0.09045 0.36602 D15 2.28358 -0.00027 0.00000 0.08667 0.08691 2.37049 D16 2.44148 0.00010 0.00000 0.08733 0.08703 2.52851 D17 -1.73910 -0.00002 0.00000 0.08837 0.08823 -1.65087 D18 0.26891 -0.00038 0.00000 0.08469 0.08469 0.35360 D19 2.88631 -0.00059 0.00000 -0.09761 -0.09775 2.78856 D20 -1.28702 -0.00007 0.00000 -0.11652 -0.11613 -1.40316 D21 0.72663 -0.00027 0.00000 -0.11160 -0.11098 0.61565 D22 -0.19769 0.00006 0.00000 -0.18519 -0.18591 -0.38360 D23 1.91216 0.00058 0.00000 -0.20410 -0.20429 1.70787 D24 -2.35737 0.00038 0.00000 -0.19918 -0.19914 -2.55651 D25 0.90504 0.00007 0.00000 -0.04502 -0.04429 0.86075 D26 3.01489 0.00059 0.00000 -0.06393 -0.06268 2.95221 D27 -1.25464 0.00038 0.00000 -0.05901 -0.05753 -1.31216 D28 -1.12024 -0.00002 0.00000 -0.07628 -0.07704 -1.19728 D29 1.12057 0.00043 0.00000 -0.08009 -0.07973 1.04084 D30 -3.02248 0.00090 0.00000 -0.06113 -0.06103 -3.08351 D31 1.05413 -0.00124 0.00000 -0.10406 -0.10579 0.94835 D32 -2.98824 -0.00080 0.00000 -0.10787 -0.10847 -3.09671 D33 -0.84811 -0.00033 0.00000 -0.08892 -0.08977 -0.93788 D34 3.05749 0.00025 0.00000 -0.07757 -0.07751 2.97998 D35 -0.98489 0.00069 0.00000 -0.08138 -0.08020 -1.06509 D36 1.15525 0.00116 0.00000 -0.06243 -0.06150 1.09375 D37 0.65925 0.00050 0.00000 -0.04706 -0.04712 0.61213 D38 -1.35949 0.00054 0.00000 -0.04800 -0.04844 -1.40793 D39 2.81580 0.00056 0.00000 -0.04115 -0.04174 2.77405 D40 -2.44234 0.00076 0.00000 0.00001 0.00112 -2.44123 D41 1.82211 0.00079 0.00000 -0.00094 -0.00020 1.82190 D42 -0.28580 0.00081 0.00000 0.00591 0.00649 -0.27930 D43 -1.40693 -0.00032 0.00000 -0.04862 -0.04789 -1.45482 D44 2.85752 -0.00028 0.00000 -0.04957 -0.04921 2.80832 D45 0.74962 -0.00026 0.00000 -0.04272 -0.04251 0.70711 D46 -0.89166 0.00058 0.00000 -0.05959 -0.05952 -0.95118 D47 -3.03047 0.00005 0.00000 -0.06830 -0.06787 -3.09833 D48 1.13434 0.00037 0.00000 -0.05916 -0.05941 1.07494 D49 2.21009 0.00035 0.00000 -0.10539 -0.10526 2.10483 D50 0.07128 -0.00018 0.00000 -0.11410 -0.11361 -0.04232 D51 -2.04709 0.00014 0.00000 -0.10495 -0.10514 -2.15223 D52 1.01401 0.00010 0.00000 -0.12068 -0.12078 0.89322 D53 -1.12480 -0.00043 0.00000 -0.12939 -0.12913 -1.25393 D54 3.04001 -0.00011 0.00000 -0.12024 -0.12067 2.91934 D55 -1.11354 -0.00056 0.00000 -0.06925 -0.06905 -1.18259 D56 1.13035 -0.00084 0.00000 -0.06513 -0.06375 1.06660 D57 3.03317 -0.00089 0.00000 -0.05440 -0.05426 2.97890 D58 3.00283 -0.00081 0.00000 -0.04503 -0.04379 2.95904 D59 -1.03646 -0.00109 0.00000 -0.04091 -0.03849 -1.07496 D60 0.86635 -0.00114 0.00000 -0.03018 -0.02900 0.83735 D61 1.02251 0.00059 0.00000 -0.00135 -0.00168 1.02084 D62 -3.01678 0.00030 0.00000 0.00277 0.00362 -3.01316 D63 -1.11396 0.00026 0.00000 0.01350 0.01311 -1.10085 D64 0.18393 0.00015 0.00000 0.12860 0.12878 0.31271 D65 2.35701 0.00027 0.00000 0.13800 0.13772 2.49473 D66 -1.90944 0.00020 0.00000 0.13505 0.13529 -1.77415 D67 -1.99763 0.00008 0.00000 0.13079 0.13129 -1.86634 D68 0.17545 0.00019 0.00000 0.14018 0.14024 0.31568 D69 2.19219 0.00013 0.00000 0.13724 0.13780 2.32999 D70 2.27720 0.00015 0.00000 0.12257 0.12267 2.39987 D71 -1.83291 0.00027 0.00000 0.13196 0.13162 -1.70129 D72 0.18382 0.00020 0.00000 0.12902 0.12918 0.31301 D73 0.01580 -0.00081 0.00000 0.06913 0.07072 0.08652 D74 -1.53855 -0.00004 0.00000 0.02107 0.02219 -1.51637 D75 1.69218 -0.00025 0.00000 0.04308 0.04387 1.73605 D76 1.54507 -0.00054 0.00000 0.04712 0.04763 1.59270 D77 -0.00928 0.00023 0.00000 -0.00094 -0.00090 -0.01018 D78 -3.06174 0.00002 0.00000 0.02108 0.02078 -3.04096 D79 -1.67819 -0.00069 0.00000 0.02770 0.02854 -1.64965 D80 3.05065 0.00008 0.00000 -0.02037 -0.02000 3.03065 D81 -0.00181 -0.00013 0.00000 0.00165 0.00169 -0.00012 D82 -1.84064 -0.00009 0.00000 0.00725 0.00815 -1.83250 D83 1.29844 0.00000 0.00000 0.00936 0.01003 1.30848 D84 3.06309 -0.00008 0.00000 -0.02287 -0.02257 3.04053 D85 -0.08101 0.00000 0.00000 -0.02076 -0.02068 -0.10169 D86 -0.00419 0.00008 0.00000 -0.00564 -0.00582 -0.01002 D87 3.13489 0.00017 0.00000 -0.00354 -0.00394 3.13096 D88 1.85077 -0.00029 0.00000 0.03123 0.03039 1.88116 D89 -1.28541 -0.00029 0.00000 0.03668 0.03593 -1.24949 D90 0.00724 0.00013 0.00000 0.00289 0.00301 0.01026 D91 -3.12894 0.00013 0.00000 0.00833 0.00855 -3.12039 D92 -3.05292 -0.00006 0.00000 0.02405 0.02419 -3.02873 D93 0.09408 -0.00006 0.00000 0.02949 0.02973 0.12381 D94 -0.00973 -0.00008 0.00000 -0.00644 -0.00672 -0.01645 D95 3.12757 -0.00008 0.00000 -0.01077 -0.01113 3.11644 D96 0.00865 0.00000 0.00000 0.00738 0.00767 0.01632 D97 -3.13095 -0.00007 0.00000 0.00571 0.00617 -3.12478 Item Value Threshold Converged? Maximum Force 0.011550 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.326766 0.001800 NO RMS Displacement 0.081558 0.001200 NO Predicted change in Energy=-1.230671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030442 -2.291936 -2.925527 2 6 0 3.466536 -2.310179 -3.001938 3 6 0 2.448225 0.171073 -3.124537 4 6 0 1.471648 -0.819831 -2.741648 5 1 0 1.586981 -2.622259 -3.906921 6 1 0 1.625610 -2.945729 -2.114721 7 1 0 0.565711 -0.791954 -3.407525 8 1 0 1.120296 -0.666918 -1.688902 9 6 0 4.107259 -1.462674 -4.009018 10 1 0 5.181618 -1.268652 -3.755203 11 1 0 4.077061 -1.955198 -5.020061 12 6 0 3.329892 -0.106717 -4.217698 13 1 0 4.069764 0.714712 -4.392236 14 1 0 2.744342 -0.256585 -5.167934 15 1 0 2.589249 1.094645 -2.552956 16 1 0 4.065993 -2.954650 -2.353223 17 6 0 3.618334 0.020604 -0.707809 18 1 0 2.662803 0.470669 -0.438250 19 6 0 4.014479 -1.284151 -0.664117 20 1 0 3.456175 -2.160583 -0.339031 21 6 0 5.472178 -1.325564 -1.011684 22 6 0 4.808792 0.851990 -1.083878 23 8 0 5.914547 -0.008533 -1.244993 24 8 0 6.299844 -2.211833 -1.135871 25 8 0 5.005752 2.040282 -1.267762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438240 0.000000 3 C 2.506105 2.684884 0.000000 4 C 1.585294 2.503691 1.442982 0.000000 5 H 1.126457 2.109292 3.025983 2.149398 0.000000 6 H 1.117471 2.140114 3.378000 2.221753 1.821567 7 H 2.151210 3.299135 2.133392 1.124674 2.154625 8 H 2.235686 3.151066 2.127598 1.120314 2.993454 9 C 2.484913 1.463899 2.490749 2.994315 2.776123 10 H 3.415463 2.143291 3.153092 3.872030 3.844046 11 H 2.947730 2.138124 3.281333 3.642582 2.807944 12 C 2.851921 2.520315 1.431609 2.477968 3.076081 13 H 3.917907 3.383309 2.128848 3.439400 4.187496 14 H 3.111381 3.070887 2.108565 2.797117 2.919940 15 H 3.452536 3.544579 1.095253 2.224827 4.080826 16 H 2.215894 1.093400 3.603088 3.382152 2.944479 17 C 3.575964 3.273931 2.689307 3.074263 4.620112 18 H 3.770732 3.866730 2.711446 2.896529 4.770249 19 C 3.172697 2.611204 3.259524 3.316281 4.266035 20 H 2.956338 2.667126 3.769832 3.392423 4.054241 21 C 4.054900 2.992186 3.981000 4.387799 5.015832 22 C 4.582049 3.934454 3.193778 4.084081 5.515438 23 O 4.808783 3.791727 3.947193 4.757892 5.713603 24 O 4.630019 3.394041 4.946515 5.275194 5.482540 25 O 5.510787 4.929815 3.671853 4.779381 6.355506 6 7 8 9 10 6 H 0.000000 7 H 2.726440 0.000000 8 H 2.372687 1.810211 0.000000 9 C 3.456356 3.654343 3.864986 0.000000 10 H 4.260161 4.653464 4.596306 1.120855 0.000000 11 H 3.928329 4.035219 4.636675 1.125034 1.814183 12 C 3.922637 2.960849 3.404548 1.576853 2.234476 13 H 4.955784 3.939300 4.232763 2.211170 2.361305 14 H 4.219617 2.851683 3.861290 2.157610 2.993393 15 H 4.176754 2.895557 2.451024 3.311246 3.708227 16 H 2.452026 4.247444 3.788426 2.229204 2.460236 17 C 3.840505 4.155385 2.770456 3.652005 3.659597 18 H 3.944376 3.848195 2.288572 4.309832 4.513518 19 C 3.251428 4.434247 3.131686 3.350947 3.304129 20 H 2.668427 4.432108 3.083751 3.792070 3.929749 21 C 4.317141 5.486183 4.453236 3.296333 2.759449 22 C 5.061419 5.109367 4.034618 3.795559 3.431049 23 O 5.270534 5.822400 4.859565 3.608414 2.902799 24 O 4.831689 6.329040 5.433261 3.691022 3.000154 25 O 6.083010 5.684551 4.754268 4.537894 4.143349 11 12 13 14 15 11 H 0.000000 12 C 2.149170 0.000000 13 H 2.742743 1.119205 0.000000 14 H 2.164092 1.126178 1.817104 0.000000 15 H 4.195443 2.182473 2.391491 2.947539 0.000000 16 H 2.847991 3.482647 4.197833 4.116905 4.314795 17 C 4.765474 3.524022 3.776318 4.553395 2.370052 18 H 5.373821 3.881057 4.203939 4.785964 2.206068 19 C 4.407774 3.805647 4.230530 4.790982 3.355244 20 H 4.726492 4.390714 5.007223 5.239295 4.031071 21 C 4.290673 4.043946 4.190182 5.085097 4.067457 22 C 4.889712 3.595427 3.392675 4.708546 2.672722 23 O 4.627851 3.940439 3.719066 5.049871 3.739702 24 O 4.482585 4.769674 4.913434 5.720325 5.168117 25 O 5.559324 4.015002 3.520732 5.059735 2.895762 16 17 18 19 20 16 H 0.000000 17 C 3.429274 0.000000 18 H 4.167598 1.090074 0.000000 19 C 2.376195 1.364268 2.226531 0.000000 20 H 2.249309 2.218078 2.750050 1.088814 0.000000 21 C 2.535942 2.311113 3.383470 1.499135 2.283415 22 C 4.080870 1.499941 2.273216 2.317377 3.385257 23 O 3.650333 2.358391 3.384421 2.361118 3.390527 24 O 2.650249 3.515325 4.572807 2.511183 2.953647 25 O 5.197185 2.513479 2.939589 3.521203 4.572855 21 22 23 24 25 21 C 0.000000 22 C 2.277507 0.000000 23 O 1.408792 1.410373 0.000000 24 O 1.218986 3.407778 2.239395 0.000000 25 O 3.407646 1.218460 2.241444 4.446634 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.395221 0.829345 -0.697491 2 6 0 -1.359718 1.318931 0.172321 3 6 0 -1.460834 -1.362438 0.079404 4 6 0 -2.271356 -0.733137 -0.935107 5 1 0 -3.400949 0.942518 -0.202912 6 1 0 -2.423626 1.352939 -1.684296 7 1 0 -3.335913 -1.094423 -0.902232 8 1 0 -1.877718 -0.939143 -1.963560 9 6 0 -1.209638 0.680941 1.481307 10 1 0 -0.191769 0.867711 1.911860 11 1 0 -1.968656 1.082445 2.208210 12 6 0 -1.514430 -0.864989 1.420738 13 1 0 -0.811931 -1.402367 2.106551 14 1 0 -2.555575 -0.967315 1.837661 15 1 0 -0.745630 -2.155992 -0.162123 16 1 0 -0.720719 2.158471 -0.114692 17 6 0 0.787337 -0.707278 -1.243042 18 1 0 0.356440 -1.434202 -1.931642 19 6 0 0.723086 0.655414 -1.255985 20 1 0 0.229170 1.312635 -1.969864 21 6 0 1.609964 1.159934 -0.157663 22 6 0 1.715921 -1.115021 -0.137918 23 8 0 2.201153 0.053990 0.484269 24 8 0 1.898847 2.262866 0.273631 25 8 0 2.112027 -2.178541 0.305557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1514308 0.7250979 0.5953989 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.0211865232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.015004 0.002291 -0.002095 Ang= -1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.581362335538E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9999 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 -0.001588265 0.001215528 -0.001334328 2 6 0.006590656 0.007525408 -0.010161379 3 6 -0.004222592 0.002449135 0.009308257 4 6 -0.000793649 -0.000353403 0.000672564 5 1 -0.000308078 -0.000773601 0.000328382 6 1 0.000103619 0.000577765 0.000505943 7 1 0.000414185 0.000124825 -0.000446314 8 1 -0.000346926 -0.000159558 -0.000171543 9 6 -0.006123301 -0.008176565 0.010221933 10 1 -0.000528884 -0.000139689 0.000638268 11 1 -0.000184245 0.000063895 0.000710420 12 6 0.006311578 -0.003097996 -0.008946628 13 1 0.000670729 -0.000181735 -0.000120032 14 1 0.000077780 0.000102740 -0.000302699 15 1 -0.001773106 0.000430528 0.001456563 16 1 0.001362958 0.000571398 -0.000149229 17 6 0.006299615 -0.000422308 -0.002556384 18 1 0.000733558 -0.000663054 -0.000109245 19 6 0.003884748 0.006858038 -0.002191355 20 1 0.000546607 -0.000559780 -0.000715792 21 6 -0.005447902 0.000409392 0.001409929 22 6 -0.005106818 -0.005708397 0.001861286 23 8 -0.000367350 0.000268037 -0.000481855 24 8 -0.000002564 0.000155275 0.000432553 25 8 -0.000202354 -0.000515878 0.000140687 ------------------------------------------------------------------- Cartesian Forces: Max 0.010221933 RMS 0.003427249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013436636 RMS 0.001639071 Search for a saddle point. Step number 35 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00997 -0.00074 0.00125 0.00275 0.00638 Eigenvalues --- 0.00919 0.01301 0.01344 0.01593 0.01973 Eigenvalues --- 0.02180 0.02588 0.02807 0.03015 0.03359 Eigenvalues --- 0.03462 0.03580 0.03642 0.03657 0.03805 Eigenvalues --- 0.03869 0.03892 0.04071 0.04247 0.04308 Eigenvalues --- 0.04692 0.05113 0.05554 0.05639 0.06295 Eigenvalues --- 0.06806 0.06936 0.07239 0.08105 0.08363 Eigenvalues --- 0.08753 0.09304 0.10920 0.11513 0.14490 Eigenvalues --- 0.17278 0.18912 0.21504 0.26236 0.30277 Eigenvalues --- 0.30590 0.31862 0.32199 0.32298 0.32593 Eigenvalues --- 0.32746 0.32857 0.33555 0.33698 0.34149 Eigenvalues --- 0.34393 0.34798 0.37788 0.39486 0.41079 Eigenvalues --- 0.45022 0.45961 0.54921 0.57041 0.63159 Eigenvalues --- 1.07909 1.19069 1.43441 1.49749 Eigenvectors required to have negative eigenvalues: R7 R11 D23 D51 A12 1 -0.49781 -0.48746 -0.19747 0.19058 0.18907 D5 D41 A18 D24 D2 1 0.18310 -0.17983 0.17900 -0.17637 0.17377 RFO step: Lambda0=1.165139888D-04 Lambda=-2.12996171D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07168253 RMS(Int)= 0.00366045 Iteration 2 RMS(Cart)= 0.00427034 RMS(Int)= 0.00085596 Iteration 3 RMS(Cart)= 0.00001232 RMS(Int)= 0.00085588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71788 0.00230 0.00000 -0.00174 -0.00149 2.71639 R2 2.99577 -0.00057 0.00000 -0.00522 -0.00510 2.99067 R3 2.12869 0.00006 0.00000 -0.00299 -0.00299 2.12570 R4 2.11171 -0.00001 0.00000 0.00352 0.00352 2.11524 R5 2.76637 -0.01344 0.00000 -0.06484 -0.06467 2.70170 R6 2.06623 0.00032 0.00000 0.00742 0.00742 2.07364 R7 4.93446 -0.00005 0.00000 0.04502 0.04485 4.97931 R8 2.72684 -0.00065 0.00000 0.00600 0.00584 2.73268 R9 2.70535 0.00949 0.00000 0.03423 0.03455 2.73990 R10 2.06973 0.00089 0.00000 0.00144 0.00144 2.07116 R11 5.08205 -0.00173 0.00000 0.13076 0.13056 5.21261 R12 2.12533 -0.00007 0.00000 0.00038 0.00038 2.12571 R13 2.11709 -0.00007 0.00000 -0.00030 -0.00030 2.11678 R14 2.11811 -0.00039 0.00000 0.00750 0.00750 2.12561 R15 2.12601 -0.00066 0.00000 -0.00059 -0.00059 2.12542 R16 2.97982 -0.00024 0.00000 0.00695 0.00753 2.98735 R17 2.11499 0.00033 0.00000 -0.00308 -0.00308 2.11191 R18 2.12817 0.00020 0.00000 -0.00354 -0.00354 2.12463 R19 2.05994 -0.00094 0.00000 -0.00334 -0.00334 2.05661 R20 2.57809 -0.00513 0.00000 -0.02408 -0.02412 2.55397 R21 2.83448 -0.00732 0.00000 -0.00873 -0.00858 2.82590 R22 2.05756 -0.00004 0.00000 0.00372 0.00372 2.06128 R23 2.83295 -0.00558 0.00000 -0.00558 -0.00534 2.82761 R24 2.66223 -0.00158 0.00000 0.00072 0.00023 2.66246 R25 2.30355 -0.00016 0.00000 -0.00019 -0.00019 2.30336 R26 2.66522 -0.00154 0.00000 0.00099 0.00045 2.66567 R27 2.30256 -0.00056 0.00000 -0.00049 -0.00049 2.30206 A1 1.94970 0.00059 0.00000 -0.00273 -0.00380 1.94590 A2 1.92099 -0.00066 0.00000 0.01141 0.01152 1.93251 A3 1.97454 0.00050 0.00000 -0.01057 -0.01036 1.96418 A4 1.80759 0.00094 0.00000 0.01906 0.01945 1.82704 A5 1.90862 -0.00135 0.00000 -0.01073 -0.01068 1.89794 A6 1.89436 0.00000 0.00000 -0.00394 -0.00398 1.89039 A7 2.05583 0.00096 0.00000 0.03626 0.03475 2.09057 A8 2.12162 0.00022 0.00000 0.00098 0.00114 2.12276 A9 1.72843 -0.00022 0.00000 0.01316 0.01501 1.74344 A10 2.10532 -0.00119 0.00000 -0.03620 -0.03550 2.06982 A11 1.87192 0.00013 0.00000 -0.06059 -0.06117 1.81075 A12 1.14326 -0.00006 0.00000 0.00287 0.00178 1.14504 A13 2.07849 -0.00129 0.00000 -0.03245 -0.03389 2.04460 A14 2.12672 -0.00013 0.00000 -0.02781 -0.02682 2.09990 A15 1.58839 0.00155 0.00000 0.03178 0.03253 1.62091 A16 2.07467 0.00139 0.00000 0.05842 0.05853 2.13320 A17 1.99038 -0.00166 0.00000 -0.00885 -0.00850 1.98188 A18 1.07263 -0.00014 0.00000 -0.04448 -0.04375 1.02888 A19 1.94802 -0.00099 0.00000 0.00441 0.00332 1.95134 A20 1.81139 0.00022 0.00000 -0.00447 -0.00393 1.80745 A21 1.92441 0.00041 0.00000 0.00361 0.00377 1.92818 A22 1.95091 0.00056 0.00000 -0.00686 -0.00657 1.94435 A23 1.94751 -0.00007 0.00000 0.00058 0.00085 1.94836 A24 1.87585 -0.00008 0.00000 0.00239 0.00223 1.87808 A25 1.94331 -0.00141 0.00000 -0.02486 -0.02334 1.91998 A26 1.93162 -0.00083 0.00000 0.03096 0.03225 1.96386 A27 1.95315 0.00315 0.00000 0.01666 0.01148 1.96463 A28 1.88075 0.00073 0.00000 -0.00746 -0.00804 1.87271 A29 1.93227 -0.00060 0.00000 -0.00720 -0.00492 1.92735 A30 1.81759 -0.00110 0.00000 -0.00705 -0.00665 1.81093 A31 1.94918 -0.00288 0.00000 -0.03918 -0.04187 1.90730 A32 1.96469 0.00119 0.00000 0.02350 0.02396 1.98865 A33 1.92827 0.00077 0.00000 -0.00425 -0.00356 1.92471 A34 1.90272 0.00064 0.00000 -0.00963 -0.00757 1.89515 A35 1.82715 0.00080 0.00000 0.02429 0.02395 1.85110 A36 1.88578 -0.00049 0.00000 0.00637 0.00591 1.89169 A37 1.38750 -0.00025 0.00000 -0.00014 0.00054 1.38804 A38 1.78097 -0.00005 0.00000 -0.02971 -0.03047 1.75050 A39 1.65992 0.00017 0.00000 0.01114 0.01067 1.67059 A40 2.26722 0.00001 0.00000 -0.00495 -0.00450 2.26272 A41 2.12806 -0.00011 0.00000 0.01177 0.01129 2.13934 A42 1.88354 0.00012 0.00000 -0.00468 -0.00489 1.87865 A43 1.86104 0.00089 0.00000 0.02189 0.02070 1.88174 A44 1.41357 -0.00025 0.00000 -0.02007 -0.02030 1.39327 A45 1.55641 -0.00076 0.00000 -0.03718 -0.03640 1.52002 A46 2.25299 -0.00014 0.00000 0.01535 0.01635 2.26934 A47 1.87689 0.00106 0.00000 0.01249 0.01202 1.88891 A48 2.14787 -0.00094 0.00000 -0.02443 -0.02550 2.12237 A49 1.89431 -0.00019 0.00000 -0.00675 -0.00632 1.88798 A50 2.35169 0.00010 0.00000 0.00363 0.00340 2.35509 A51 2.03714 0.00009 0.00000 0.00319 0.00297 2.04010 A52 1.88883 0.00114 0.00000 0.00476 0.00510 1.89394 A53 2.35560 -0.00071 0.00000 -0.00220 -0.00237 2.35323 A54 2.03875 -0.00043 0.00000 -0.00256 -0.00273 2.03602 A55 1.88104 -0.00213 0.00000 -0.00555 -0.00597 1.87507 D1 -0.95314 -0.00130 0.00000 0.04996 0.05014 -0.90300 D2 2.21932 -0.00112 0.00000 0.01199 0.01145 2.23076 D3 1.05467 -0.00089 0.00000 0.00079 0.00048 1.05515 D4 1.04476 -0.00022 0.00000 0.07859 0.07887 1.12363 D5 -2.06596 -0.00003 0.00000 0.04062 0.04018 -2.02579 D6 3.05257 0.00020 0.00000 0.02942 0.02921 3.08178 D7 -3.11593 -0.00035 0.00000 0.07449 0.07487 -3.04106 D8 0.05653 -0.00016 0.00000 0.03651 0.03618 0.09271 D9 -1.10812 0.00006 0.00000 0.02532 0.02521 -1.08291 D10 0.32906 -0.00088 0.00000 -0.00299 -0.00311 0.32596 D11 2.43287 -0.00059 0.00000 -0.01160 -0.01161 2.42126 D12 -1.84584 -0.00039 0.00000 -0.00957 -0.00943 -1.85527 D13 -1.73779 -0.00093 0.00000 -0.02626 -0.02642 -1.76420 D14 0.36602 -0.00064 0.00000 -0.03488 -0.03492 0.33110 D15 2.37049 -0.00044 0.00000 -0.03285 -0.03274 2.33775 D16 2.52851 -0.00081 0.00000 -0.02669 -0.02689 2.50161 D17 -1.65087 -0.00052 0.00000 -0.03531 -0.03539 -1.68627 D18 0.35360 -0.00032 0.00000 -0.03328 -0.03322 0.32038 D19 2.78856 0.00026 0.00000 -0.14664 -0.14741 2.64116 D20 -1.40316 -0.00030 0.00000 -0.15177 -0.15192 -1.55508 D21 0.61565 -0.00026 0.00000 -0.13088 -0.13192 0.48373 D22 -0.38360 0.00010 0.00000 -0.10836 -0.10925 -0.49285 D23 1.70787 -0.00046 0.00000 -0.11349 -0.11377 1.59410 D24 -2.55651 -0.00042 0.00000 -0.09260 -0.09377 -2.65027 D25 0.86075 -0.00006 0.00000 -0.14111 -0.14133 0.71942 D26 2.95221 -0.00062 0.00000 -0.14624 -0.14584 2.80637 D27 -1.31216 -0.00058 0.00000 -0.12536 -0.12584 -1.43800 D28 -1.19728 0.00026 0.00000 -0.05250 -0.05366 -1.25094 D29 1.04084 0.00008 0.00000 -0.04086 -0.04120 0.99964 D30 -3.08351 -0.00069 0.00000 -0.05586 -0.05618 -3.13969 D31 0.94835 0.00128 0.00000 -0.02941 -0.03203 0.91631 D32 -3.09671 0.00110 0.00000 -0.01777 -0.01957 -3.11629 D33 -0.93788 0.00033 0.00000 -0.03277 -0.03455 -0.97244 D34 2.97998 -0.00008 0.00000 -0.04760 -0.04834 2.93164 D35 -1.06509 -0.00026 0.00000 -0.03597 -0.03588 -1.10097 D36 1.09375 -0.00104 0.00000 -0.05097 -0.05086 1.04289 D37 0.61213 -0.00055 0.00000 0.01829 0.01854 0.63067 D38 -1.40793 -0.00055 0.00000 0.02541 0.02550 -1.38243 D39 2.77405 -0.00079 0.00000 0.02671 0.02660 2.80066 D40 -2.44123 -0.00017 0.00000 0.03984 0.04011 -2.40112 D41 1.82190 -0.00017 0.00000 0.04697 0.04706 1.86897 D42 -0.27930 -0.00041 0.00000 0.04826 0.04817 -0.23113 D43 -1.45482 0.00084 0.00000 0.01883 0.01932 -1.43550 D44 2.80832 0.00084 0.00000 0.02596 0.02628 2.83459 D45 0.70711 0.00060 0.00000 0.02725 0.02738 0.73449 D46 -0.95118 0.00022 0.00000 -0.09652 -0.09471 -1.04589 D47 -3.09833 0.00067 0.00000 -0.07182 -0.07076 3.11409 D48 1.07494 -0.00007 0.00000 -0.09305 -0.09255 0.98239 D49 2.10483 -0.00021 0.00000 -0.12167 -0.12119 1.98364 D50 -0.04232 0.00023 0.00000 -0.09697 -0.09723 -0.13955 D51 -2.15223 -0.00050 0.00000 -0.11820 -0.11902 -2.27126 D52 0.89322 0.00028 0.00000 -0.08150 -0.07938 0.81384 D53 -1.25393 0.00072 0.00000 -0.05680 -0.05543 -1.30936 D54 2.91934 -0.00001 0.00000 -0.07803 -0.07722 2.84213 D55 -1.18259 0.00026 0.00000 -0.05887 -0.05864 -1.24123 D56 1.06660 0.00024 0.00000 -0.06199 -0.06079 1.00581 D57 2.97890 0.00040 0.00000 -0.06903 -0.06842 2.91048 D58 2.95904 0.00140 0.00000 -0.03644 -0.03501 2.92403 D59 -1.07496 0.00138 0.00000 -0.03956 -0.03715 -1.11211 D60 0.83735 0.00154 0.00000 -0.04661 -0.04479 0.79256 D61 1.02084 -0.00087 0.00000 -0.09647 -0.09722 0.92361 D62 -3.01316 -0.00089 0.00000 -0.09959 -0.09937 -3.11252 D63 -1.10085 -0.00073 0.00000 -0.10663 -0.10700 -1.20786 D64 0.31271 -0.00001 0.00000 0.15517 0.15451 0.46722 D65 2.49473 -0.00003 0.00000 0.15093 0.15123 2.64596 D66 -1.77415 0.00010 0.00000 0.16619 0.16675 -1.60740 D67 -1.86634 -0.00005 0.00000 0.18076 0.18024 -1.68610 D68 0.31568 -0.00007 0.00000 0.17652 0.17695 0.49264 D69 2.32999 0.00006 0.00000 0.19178 0.19248 2.52246 D70 2.39987 -0.00004 0.00000 0.19656 0.19531 2.59518 D71 -1.70129 -0.00006 0.00000 0.19232 0.19202 -1.50927 D72 0.31301 0.00007 0.00000 0.20758 0.20755 0.52055 D73 0.08652 0.00069 0.00000 0.04943 0.04844 0.13497 D74 -1.51637 0.00033 0.00000 0.05311 0.05286 -1.46350 D75 1.73605 0.00051 0.00000 0.02012 0.01943 1.75548 D76 1.59270 0.00032 0.00000 0.02397 0.02357 1.61628 D77 -0.01018 -0.00004 0.00000 0.02765 0.02799 0.01781 D78 -3.04096 0.00014 0.00000 -0.00534 -0.00544 -3.04640 D79 -1.64965 0.00049 0.00000 0.04940 0.04906 -1.60059 D80 3.03065 0.00013 0.00000 0.05307 0.05348 3.08413 D81 -0.00012 0.00031 0.00000 0.02009 0.02005 0.01992 D82 -1.83250 -0.00016 0.00000 0.01980 0.02081 -1.81169 D83 1.30848 -0.00010 0.00000 0.02210 0.02278 1.33126 D84 3.04053 0.00003 0.00000 0.01321 0.01356 3.05408 D85 -0.10169 0.00008 0.00000 0.01551 0.01553 -0.08615 D86 -0.01002 -0.00013 0.00000 -0.00870 -0.00872 -0.01874 D87 3.13096 -0.00007 0.00000 -0.00640 -0.00675 3.12421 D88 1.88116 0.00038 0.00000 -0.01336 -0.01446 1.86670 D89 -1.24949 0.00035 0.00000 -0.02121 -0.02230 -1.27178 D90 0.01026 -0.00040 0.00000 -0.02529 -0.02513 -0.01487 D91 -3.12039 -0.00043 0.00000 -0.03313 -0.03297 3.12983 D92 -3.02873 -0.00028 0.00000 -0.05873 -0.05817 -3.08690 D93 0.12381 -0.00032 0.00000 -0.06658 -0.06601 0.05780 D94 -0.01645 0.00035 0.00000 0.01964 0.01922 0.00277 D95 3.11644 0.00037 0.00000 0.02590 0.02546 -3.14129 D96 0.01632 -0.00015 0.00000 -0.00740 -0.00720 0.00912 D97 -3.12478 -0.00019 0.00000 -0.00922 -0.00877 -3.13355 Item Value Threshold Converged? Maximum Force 0.013437 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.417840 0.001800 NO RMS Displacement 0.071761 0.001200 NO Predicted change in Energy=-1.598108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025310 -2.296316 -2.953818 2 6 0 3.461202 -2.283517 -3.019573 3 6 0 2.402538 0.178070 -3.129572 4 6 0 1.440536 -0.837972 -2.764419 5 1 0 1.585551 -2.655950 -3.924701 6 1 0 1.639324 -2.948415 -2.129989 7 1 0 0.546825 -0.821447 -3.447318 8 1 0 1.069199 -0.697669 -1.716961 9 6 0 4.122362 -1.406028 -3.934371 10 1 0 5.135276 -1.124927 -3.534092 11 1 0 4.280330 -1.875751 -4.944026 12 6 0 3.275051 -0.109609 -4.251243 13 1 0 3.977504 0.721947 -4.504316 14 1 0 2.667261 -0.351100 -5.165758 15 1 0 2.524544 1.073037 -2.508771 16 1 0 4.072432 -2.929156 -2.376403 17 6 0 3.672598 0.051044 -0.684260 18 1 0 2.739112 0.531497 -0.397580 19 6 0 4.013396 -1.256495 -0.656693 20 1 0 3.429376 -2.127457 -0.356448 21 6 0 5.458072 -1.371552 -1.028994 22 6 0 4.881100 0.825550 -1.103654 23 8 0 5.947477 -0.077615 -1.295913 24 8 0 6.246631 -2.293824 -1.144212 25 8 0 5.120522 2.003682 -1.300357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437454 0.000000 3 C 2.509139 2.681843 0.000000 4 C 1.582593 2.497558 1.446072 0.000000 5 H 1.124873 2.115663 3.054729 2.161557 0.000000 6 H 1.119335 2.133703 3.369951 2.212688 1.819181 7 H 2.145856 3.288497 2.131589 1.124875 2.161538 8 H 2.235986 3.151728 2.130770 1.120154 2.995930 9 C 2.480267 1.429677 2.472824 2.980548 2.828040 10 H 3.373538 2.099900 3.054389 3.784949 3.885505 11 H 3.036926 2.130906 3.322127 3.727210 2.984890 12 C 2.833170 2.505502 1.449891 2.471154 3.073255 13 H 3.914718 3.391732 2.160148 3.449173 4.179424 14 H 3.014738 2.995111 2.120413 2.740132 2.832429 15 H 3.435089 3.522031 1.096013 2.211873 4.097793 16 H 2.219144 1.097324 3.607029 3.383856 2.942184 17 C 3.657123 3.308860 2.758394 3.177973 4.709994 18 H 3.878194 3.914149 2.775242 3.027155 4.891942 19 C 3.210996 2.634937 3.281458 3.352205 4.304971 20 H 2.957405 2.667884 3.749676 3.378844 4.051102 21 C 4.042770 2.963373 4.018711 4.408742 5.003121 22 C 4.617867 3.918311 3.266014 4.166885 5.562356 23 O 4.801528 3.744138 3.999284 4.800746 5.708304 24 O 4.592845 3.357930 4.982866 5.276658 5.439478 25 O 5.550157 4.908067 3.750509 4.874501 6.410567 6 7 8 9 10 6 H 0.000000 7 H 2.730000 0.000000 8 H 2.358281 1.811720 0.000000 9 C 3.435147 3.655602 3.839333 0.000000 10 H 4.185486 4.599295 4.474091 1.124826 0.000000 11 H 4.005537 4.158215 4.702466 1.124721 1.811790 12 C 3.903094 2.931933 3.410892 1.580837 2.237322 13 H 4.957426 3.907541 4.271170 2.207736 2.385941 14 H 4.125360 2.769569 3.816819 2.178648 3.058143 15 H 4.135113 2.895050 2.424952 3.275838 3.563460 16 H 2.445630 4.244903 3.799184 2.179376 2.392723 17 C 3.901422 4.262182 2.899091 3.590065 3.412313 18 H 4.039871 3.992178 2.457687 4.263363 4.280543 19 C 3.266407 4.471461 3.178797 3.282895 3.091173 20 H 2.650228 4.423601 3.076642 3.715134 3.743338 21 C 4.275690 5.501932 4.493287 3.197894 2.537821 22 C 5.079891 5.195316 4.150534 3.683556 3.126659 23 O 5.243792 5.860791 4.935518 3.472345 2.601150 24 O 4.756840 6.321390 5.448077 3.617414 2.883219 25 O 6.109852 5.788739 4.887133 4.422722 3.844214 11 12 13 14 15 11 H 0.000000 12 C 2.147042 0.000000 13 H 2.651997 1.117574 0.000000 14 H 2.230632 1.124307 1.818151 0.000000 15 H 4.208158 2.235647 2.493302 3.017964 0.000000 16 H 2.783087 3.478604 4.227006 4.049862 4.293137 17 C 4.714603 3.592662 3.890489 4.610450 2.385653 18 H 5.370322 3.943217 4.293619 4.849707 2.190076 19 C 4.340041 3.844644 4.326629 4.792023 3.327700 20 H 4.672617 4.389186 5.062051 5.183216 3.961613 21 C 4.119317 4.091573 4.318875 5.093404 4.095283 22 C 4.733541 3.655302 3.520188 4.773498 2.754807 23 O 4.395612 3.984577 3.848889 5.080385 3.809396 24 O 4.298803 4.822314 5.053129 5.723539 5.201125 25 O 5.388158 4.071791 3.635201 5.148282 3.010891 16 17 18 19 20 16 H 0.000000 17 C 3.450334 0.000000 18 H 4.203522 1.088309 0.000000 19 C 2.399725 1.351503 2.210849 0.000000 20 H 2.266376 2.216413 2.747398 1.090780 0.000000 21 C 2.482266 2.308796 3.378316 1.496308 2.267007 22 C 4.046190 1.495403 2.274449 2.299478 3.374326 23 O 3.579740 2.359183 3.386978 2.353514 3.380130 24 O 2.578581 3.512208 4.565368 2.510192 2.930046 25 O 5.156477 2.507758 2.941674 3.502682 4.562592 21 22 23 24 25 21 C 0.000000 22 C 2.272824 0.000000 23 O 1.408913 1.410613 0.000000 24 O 1.218887 3.405410 2.241448 0.000000 25 O 3.402907 1.218199 2.239569 4.445341 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.402989 0.889152 -0.632205 2 6 0 -1.332351 1.301659 0.233732 3 6 0 -1.521318 -1.365534 0.027206 4 6 0 -2.336131 -0.662099 -0.938393 5 1 0 -3.399449 1.038343 -0.132056 6 1 0 -2.409402 1.447332 -1.602414 7 1 0 -3.411266 -0.988320 -0.883549 8 1 0 -1.981151 -0.839823 -1.985841 9 6 0 -1.103381 0.605250 1.461152 10 1 0 -0.015531 0.665652 1.740736 11 1 0 -1.693000 1.035333 2.316942 12 6 0 -1.574528 -0.902511 1.400146 13 1 0 -0.946684 -1.500655 2.105133 14 1 0 -2.634854 -0.912413 1.773881 15 1 0 -0.820573 -2.141711 -0.301046 16 1 0 -0.673404 2.140027 -0.025204 17 6 0 0.824431 -0.709302 -1.267228 18 1 0 0.405223 -1.427341 -1.969439 19 6 0 0.736626 0.639310 -1.257416 20 1 0 0.215967 1.313360 -1.938866 21 6 0 1.602234 1.156641 -0.151963 22 6 0 1.730181 -1.112575 -0.147756 23 8 0 2.187578 0.053693 0.500656 24 8 0 1.884760 2.263033 0.274372 25 8 0 2.131097 -2.175442 0.292231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1605130 0.7208583 0.5924831 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.2380147716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.010456 -0.002901 0.004108 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498119168884E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 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 -0.001200226 -0.001684703 0.001885045 2 6 -0.003555496 -0.011235326 0.007899281 3 6 0.000205932 -0.002844806 -0.003481466 4 6 -0.000252202 0.002916775 -0.000820476 5 1 -0.000391301 0.000643049 -0.000244890 6 1 0.000070927 -0.000172230 -0.000396085 7 1 0.000114965 0.000389411 -0.000202341 8 1 0.000242613 -0.000454373 -0.000136732 9 6 0.006025902 0.011401393 -0.011253030 10 1 0.001024925 0.000373454 -0.001844109 11 1 -0.001186735 0.000193898 -0.000608034 12 6 -0.002410592 0.001451285 0.007793644 13 1 -0.000451766 0.000434920 0.001311179 14 1 0.000897367 -0.001019994 0.000144144 15 1 0.001755830 -0.000463208 -0.003091478 16 1 -0.001993947 -0.000186426 0.001569538 17 6 0.001492447 0.007201179 -0.002173459 18 1 -0.000561323 0.000908583 -0.000297160 19 6 0.003351329 -0.011391252 0.001176459 20 1 -0.000284054 0.000724617 0.000235007 21 6 -0.001171199 0.001127867 0.001084187 22 6 -0.001808514 0.000846875 0.001303538 23 8 0.000185071 0.000080206 -0.000079949 24 8 -0.000085890 0.000539703 0.000298745 25 8 -0.000014064 0.000219102 -0.000071559 ------------------------------------------------------------------- Cartesian Forces: Max 0.011401393 RMS 0.003355171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015508003 RMS 0.001655484 Search for a saddle point. Step number 36 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01064 -0.00021 0.00123 0.00293 0.00652 Eigenvalues --- 0.00963 0.01315 0.01344 0.01591 0.01969 Eigenvalues --- 0.02193 0.02607 0.02807 0.02993 0.03334 Eigenvalues --- 0.03456 0.03574 0.03634 0.03656 0.03801 Eigenvalues --- 0.03867 0.03881 0.04078 0.04212 0.04282 Eigenvalues --- 0.04662 0.05109 0.05534 0.05614 0.06303 Eigenvalues --- 0.06800 0.06938 0.07236 0.08107 0.08365 Eigenvalues --- 0.08751 0.09297 0.10917 0.11506 0.14223 Eigenvalues --- 0.17209 0.18888 0.21489 0.26203 0.30346 Eigenvalues --- 0.30565 0.31830 0.32200 0.32298 0.32594 Eigenvalues --- 0.32746 0.32973 0.33555 0.33695 0.34046 Eigenvalues --- 0.34383 0.34766 0.37960 0.39379 0.41079 Eigenvalues --- 0.44931 0.46034 0.54863 0.57076 0.63138 Eigenvalues --- 1.07911 1.19062 1.43444 1.49748 Eigenvectors required to have negative eigenvalues: R7 R11 D51 D49 D41 1 -0.49746 -0.49103 0.21574 0.18623 -0.17923 A12 D50 A18 D5 D40 1 0.17887 0.17745 0.17475 0.16969 -0.16783 RFO step: Lambda0=1.427238193D-04 Lambda=-2.62854710D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09422667 RMS(Int)= 0.00715163 Iteration 2 RMS(Cart)= 0.00751519 RMS(Int)= 0.00131998 Iteration 3 RMS(Cart)= 0.00006332 RMS(Int)= 0.00131835 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00131835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71639 0.00137 0.00000 0.00236 0.00235 2.71875 R2 2.99067 0.00171 0.00000 0.00666 0.00610 2.99677 R3 2.12570 0.00016 0.00000 0.00074 0.00074 2.12644 R4 2.11524 -0.00022 0.00000 -0.00155 -0.00155 2.11368 R5 2.70170 0.01551 0.00000 0.01856 0.01879 2.72049 R6 2.07364 -0.00008 0.00000 -0.00280 -0.00280 2.07084 R7 4.97931 0.00101 0.00000 0.05160 0.05146 5.03077 R8 2.73268 -0.00043 0.00000 -0.00547 -0.00583 2.72685 R9 2.73990 -0.00619 0.00000 -0.01539 -0.01475 2.72514 R10 2.07116 -0.00193 0.00000 -0.00066 -0.00066 2.07051 R11 5.21261 0.00076 0.00000 -0.07963 -0.07977 5.13284 R12 2.12571 0.00004 0.00000 -0.00023 -0.00023 2.12548 R13 2.11678 -0.00027 0.00000 -0.00036 -0.00036 2.11642 R14 2.12561 0.00036 0.00000 -0.00523 -0.00523 2.12038 R15 2.12542 0.00030 0.00000 0.00012 0.00012 2.12554 R16 2.98735 -0.00236 0.00000 0.00329 0.00433 2.99168 R17 2.11191 -0.00026 0.00000 0.00250 0.00250 2.11441 R18 2.12463 -0.00038 0.00000 0.00101 0.00101 2.12564 R19 2.05661 0.00080 0.00000 0.00130 0.00130 2.05790 R20 2.55397 0.00833 0.00000 0.00878 0.00890 2.56287 R21 2.82590 -0.00188 0.00000 -0.00264 -0.00249 2.82341 R22 2.06128 -0.00036 0.00000 -0.00117 -0.00117 2.06010 R23 2.82761 -0.00149 0.00000 -0.00463 -0.00437 2.82324 R24 2.66246 0.00114 0.00000 0.00108 0.00057 2.66303 R25 2.30336 -0.00049 0.00000 -0.00020 -0.00020 2.30317 R26 2.66567 0.00061 0.00000 0.00065 0.00008 2.66576 R27 2.30206 0.00022 0.00000 0.00049 0.00049 2.30255 A1 1.94590 -0.00061 0.00000 0.00943 0.00701 1.95291 A2 1.93251 0.00063 0.00000 -0.00499 -0.00443 1.92809 A3 1.96418 -0.00009 0.00000 0.00128 0.00195 1.96613 A4 1.82704 -0.00108 0.00000 -0.01059 -0.00985 1.81719 A5 1.89794 0.00117 0.00000 0.00346 0.00424 1.90219 A6 1.89039 -0.00006 0.00000 0.00050 0.00015 1.89054 A7 2.09057 -0.00163 0.00000 -0.01173 -0.01393 2.07665 A8 2.12276 -0.00010 0.00000 -0.00127 -0.00134 2.12142 A9 1.74344 0.00008 0.00000 -0.00247 -0.00045 1.74299 A10 2.06982 0.00173 0.00000 0.01290 0.01505 2.08487 A11 1.81075 -0.00010 0.00000 0.04272 0.04074 1.85148 A12 1.14504 -0.00001 0.00000 -0.05065 -0.05048 1.09456 A13 2.04460 0.00129 0.00000 0.02548 0.02362 2.06822 A14 2.09990 0.00061 0.00000 0.00507 0.00486 2.10477 A15 1.62091 -0.00046 0.00000 0.01874 0.02025 1.64116 A16 2.13320 -0.00184 0.00000 -0.02676 -0.02542 2.10779 A17 1.98188 0.00045 0.00000 -0.02110 -0.02275 1.95912 A18 1.02888 0.00036 0.00000 0.02481 0.02475 1.05363 A19 1.95134 0.00114 0.00000 0.00856 0.00589 1.95723 A20 1.80745 -0.00026 0.00000 0.00035 0.00132 1.80877 A21 1.92818 -0.00054 0.00000 -0.00946 -0.00871 1.91947 A22 1.94435 -0.00083 0.00000 -0.00162 -0.00098 1.94337 A23 1.94836 0.00013 0.00000 -0.00071 0.00010 1.94845 A24 1.87808 0.00029 0.00000 0.00264 0.00223 1.88031 A25 1.91998 0.00164 0.00000 0.01553 0.01774 1.93772 A26 1.96386 0.00108 0.00000 -0.02126 -0.01918 1.94468 A27 1.96463 -0.00300 0.00000 0.00802 0.00021 1.96484 A28 1.87271 -0.00066 0.00000 0.00899 0.00790 1.88061 A29 1.92735 0.00009 0.00000 -0.01203 -0.00914 1.91821 A30 1.81093 0.00087 0.00000 -0.00059 0.00139 1.81233 A31 1.90730 0.00386 0.00000 0.04260 0.03614 1.94345 A32 1.98865 -0.00141 0.00000 -0.02189 -0.02006 1.96859 A33 1.92471 -0.00074 0.00000 0.00165 0.00315 1.92786 A34 1.89515 -0.00106 0.00000 -0.00096 0.00214 1.89729 A35 1.85110 -0.00171 0.00000 -0.02067 -0.01967 1.83143 A36 1.89169 0.00100 0.00000 -0.00122 -0.00232 1.88937 A37 1.38804 -0.00070 0.00000 0.00340 0.00455 1.39259 A38 1.75050 0.00042 0.00000 0.04136 0.03921 1.78971 A39 1.67059 0.00066 0.00000 -0.04564 -0.04498 1.62560 A40 2.26272 0.00011 0.00000 -0.00173 -0.00091 2.26182 A41 2.13934 -0.00058 0.00000 -0.00045 -0.00109 2.13825 A42 1.87865 0.00045 0.00000 0.00192 0.00176 1.88041 A43 1.88174 -0.00148 0.00000 -0.02960 -0.03214 1.84960 A44 1.39327 0.00020 0.00000 0.00529 0.00601 1.39928 A45 1.52002 0.00207 0.00000 0.03919 0.04026 1.56027 A46 2.26934 0.00025 0.00000 -0.00724 -0.00598 2.26337 A47 1.88891 -0.00180 0.00000 -0.00317 -0.00375 1.88517 A48 2.12237 0.00153 0.00000 0.00961 0.00890 2.13127 A49 1.88798 0.00047 0.00000 0.00233 0.00286 1.89085 A50 2.35509 0.00000 0.00000 -0.00100 -0.00127 2.35382 A51 2.04010 -0.00048 0.00000 -0.00134 -0.00161 2.03849 A52 1.89394 -0.00053 0.00000 -0.00146 -0.00108 1.89285 A53 2.35323 0.00021 0.00000 0.00063 0.00044 2.35367 A54 2.03602 0.00032 0.00000 0.00084 0.00065 2.03666 A55 1.87507 0.00142 0.00000 0.00075 0.00038 1.87545 D1 -0.90300 0.00171 0.00000 0.00276 0.00375 -0.89925 D2 2.23076 0.00100 0.00000 -0.01244 -0.01219 2.21857 D3 1.05515 0.00095 0.00000 0.04853 0.04738 1.10253 D4 1.12363 0.00039 0.00000 -0.00767 -0.00693 1.11671 D5 -2.02579 -0.00032 0.00000 -0.02287 -0.02287 -2.04865 D6 3.08178 -0.00037 0.00000 0.03810 0.03670 3.11849 D7 -3.04106 0.00070 0.00000 -0.00970 -0.00855 -3.04961 D8 0.09271 -0.00001 0.00000 -0.02490 -0.02449 0.06822 D9 -1.08291 -0.00006 0.00000 0.03606 0.03508 -1.04783 D10 0.32596 0.00035 0.00000 -0.09669 -0.09687 0.22909 D11 2.42126 -0.00021 0.00000 -0.09404 -0.09421 2.32705 D12 -1.85527 -0.00026 0.00000 -0.09497 -0.09477 -1.95005 D13 -1.76420 0.00057 0.00000 -0.08930 -0.08929 -1.85349 D14 0.33110 0.00001 0.00000 -0.08666 -0.08663 0.24447 D15 2.33775 -0.00004 0.00000 -0.08758 -0.08719 2.25056 D16 2.50161 0.00066 0.00000 -0.08613 -0.08643 2.41519 D17 -1.68627 0.00009 0.00000 -0.08349 -0.08377 -1.77004 D18 0.32038 0.00005 0.00000 -0.08442 -0.08433 0.23605 D19 2.64116 -0.00047 0.00000 0.15889 0.15778 2.79894 D20 -1.55508 0.00052 0.00000 0.16697 0.16713 -1.38795 D21 0.48373 0.00034 0.00000 0.15726 0.15627 0.64000 D22 -0.49285 0.00023 0.00000 0.17369 0.17346 -0.31939 D23 1.59410 0.00122 0.00000 0.18176 0.18281 1.77691 D24 -2.65027 0.00104 0.00000 0.17206 0.17195 -2.47833 D25 0.71942 0.00027 0.00000 0.13762 0.13665 0.85607 D26 2.80637 0.00126 0.00000 0.14569 0.14600 2.95237 D27 -1.43800 0.00108 0.00000 0.13599 0.13514 -1.30287 D28 -1.25094 0.00026 0.00000 0.08938 0.08770 -1.16324 D29 0.99964 0.00054 0.00000 0.08233 0.08236 1.08201 D30 -3.13969 0.00157 0.00000 0.08166 0.08136 -3.05834 D31 0.91631 -0.00153 0.00000 0.09160 0.08804 1.00435 D32 -3.11629 -0.00126 0.00000 0.08455 0.08270 -3.03359 D33 -0.97244 -0.00022 0.00000 0.08388 0.08170 -0.89074 D34 2.93164 0.00041 0.00000 0.08651 0.08482 3.01645 D35 -1.10097 0.00068 0.00000 0.07946 0.07948 -1.02148 D36 1.04289 0.00172 0.00000 0.07879 0.07848 1.12136 D37 0.63067 0.00007 0.00000 0.04399 0.04381 0.67447 D38 -1.38243 0.00021 0.00000 0.03924 0.03909 -1.34334 D39 2.80066 0.00033 0.00000 0.03747 0.03686 2.83751 D40 -2.40112 -0.00052 0.00000 0.00787 0.00797 -2.39316 D41 1.86897 -0.00039 0.00000 0.00312 0.00325 1.87222 D42 -0.23113 -0.00027 0.00000 0.00135 0.00102 -0.23011 D43 -1.43550 -0.00060 0.00000 0.04878 0.04966 -1.38583 D44 2.83459 -0.00047 0.00000 0.04403 0.04495 2.87954 D45 0.73449 -0.00035 0.00000 0.04227 0.04271 0.77721 D46 -1.04589 -0.00052 0.00000 0.11064 0.11240 -0.93349 D47 3.11409 -0.00102 0.00000 0.09546 0.09700 -3.07210 D48 0.98239 -0.00076 0.00000 0.11146 0.11179 1.09418 D49 1.98364 0.00026 0.00000 0.14974 0.15036 2.13401 D50 -0.13955 -0.00024 0.00000 0.13457 0.13495 -0.00460 D51 -2.27126 0.00002 0.00000 0.15056 0.14975 -2.12151 D52 0.81384 -0.00002 0.00000 0.13604 0.13715 0.95099 D53 -1.30936 -0.00053 0.00000 0.12086 0.12174 -1.18762 D54 2.84213 -0.00026 0.00000 0.13685 0.13654 2.97866 D55 -1.24123 -0.00007 0.00000 0.08601 0.08569 -1.15554 D56 1.00581 -0.00006 0.00000 0.08075 0.08245 1.08826 D57 2.91048 0.00062 0.00000 0.07936 0.07940 2.98988 D58 2.92403 -0.00144 0.00000 0.05371 0.05563 2.97967 D59 -1.11211 -0.00143 0.00000 0.04845 0.05239 -1.05972 D60 0.79256 -0.00075 0.00000 0.04706 0.04934 0.84190 D61 0.92361 0.00086 0.00000 0.07061 0.07029 0.99390 D62 -3.11252 0.00088 0.00000 0.06536 0.06704 -3.04548 D63 -1.20786 0.00156 0.00000 0.06396 0.06399 -1.14387 D64 0.46722 -0.00069 0.00000 -0.20534 -0.20612 0.26110 D65 2.64596 -0.00064 0.00000 -0.20540 -0.20573 2.44023 D66 -1.60740 -0.00088 0.00000 -0.21797 -0.21744 -1.82484 D67 -1.68610 -0.00073 0.00000 -0.22237 -0.22252 -1.90863 D68 0.49264 -0.00067 0.00000 -0.22242 -0.22213 0.27051 D69 2.52246 -0.00092 0.00000 -0.23500 -0.23384 2.28862 D70 2.59518 -0.00046 0.00000 -0.22713 -0.22833 2.36685 D71 -1.50927 -0.00040 0.00000 -0.22718 -0.22793 -1.73721 D72 0.52055 -0.00065 0.00000 -0.23976 -0.23964 0.28091 D73 0.13497 -0.00027 0.00000 -0.08404 -0.08425 0.05072 D74 -1.46350 0.00062 0.00000 -0.06355 -0.06340 -1.52690 D75 1.75548 0.00090 0.00000 -0.05200 -0.05230 1.70318 D76 1.61628 -0.00083 0.00000 -0.04607 -0.04644 1.56984 D77 0.01781 0.00007 0.00000 -0.02558 -0.02559 -0.00778 D78 -3.04640 0.00034 0.00000 -0.01403 -0.01449 -3.06089 D79 -1.60059 -0.00123 0.00000 -0.04997 -0.04995 -1.65054 D80 3.08413 -0.00034 0.00000 -0.02948 -0.02910 3.05503 D81 0.01992 -0.00006 0.00000 -0.01794 -0.01800 0.00192 D82 -1.81169 -0.00066 0.00000 -0.01673 -0.01491 -1.82660 D83 1.33126 -0.00047 0.00000 -0.01908 -0.01760 1.31366 D84 3.05408 -0.00025 0.00000 0.00805 0.00818 3.06226 D85 -0.08615 -0.00006 0.00000 0.00570 0.00549 -0.08066 D86 -0.01874 0.00009 0.00000 0.01169 0.01139 -0.00735 D87 3.12421 0.00028 0.00000 0.00934 0.00870 3.13291 D88 1.86670 -0.00092 0.00000 0.00014 -0.00176 1.86494 D89 -1.27178 -0.00091 0.00000 0.00451 0.00289 -1.26889 D90 -0.01487 0.00005 0.00000 0.01860 0.01898 0.00411 D91 3.12983 0.00006 0.00000 0.02296 0.02363 -3.12972 D92 -3.08690 0.00034 0.00000 0.02981 0.02980 -3.05710 D93 0.05780 0.00036 0.00000 0.03417 0.03445 0.09225 D94 0.00277 0.00004 0.00000 -0.01079 -0.01141 -0.00864 D95 -3.14129 0.00003 0.00000 -0.01425 -0.01510 3.12679 D96 0.00912 -0.00005 0.00000 0.00015 0.00069 0.00980 D97 -3.13355 -0.00021 0.00000 0.00202 0.00282 -3.13073 Item Value Threshold Converged? Maximum Force 0.015508 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.453441 0.001800 NO RMS Displacement 0.096157 0.001200 NO Predicted change in Energy=-2.069622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.999156 -2.293276 -2.918811 2 6 0 3.434492 -2.319428 -3.013560 3 6 0 2.446074 0.173589 -3.110539 4 6 0 1.441411 -0.813742 -2.797431 5 1 0 1.535016 -2.684694 -3.866220 6 1 0 1.612931 -2.899251 -2.061667 7 1 0 0.596243 -0.787307 -3.539094 8 1 0 1.006201 -0.651287 -1.778356 9 6 0 4.083777 -1.493457 -3.997792 10 1 0 5.164153 -1.334083 -3.740107 11 1 0 4.040379 -1.961159 -5.019807 12 6 0 3.363699 -0.096685 -4.189669 13 1 0 4.144279 0.696775 -4.303869 14 1 0 2.808946 -0.187971 -5.163931 15 1 0 2.552693 1.074794 -2.496583 16 1 0 4.042385 -2.935040 -2.340981 17 6 0 3.642061 0.007271 -0.677519 18 1 0 2.679225 0.427696 -0.390988 19 6 0 4.066955 -1.280269 -0.645591 20 1 0 3.542014 -2.178648 -0.320320 21 6 0 5.508058 -1.301062 -1.039043 22 6 0 4.797154 0.857602 -1.095826 23 8 0 5.916040 0.022677 -1.298190 24 8 0 6.348334 -2.172564 -1.179942 25 8 0 4.961852 2.049546 -1.287608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438698 0.000000 3 C 2.514343 2.683563 0.000000 4 C 1.585822 2.507224 1.442985 0.000000 5 H 1.125263 2.113873 3.093681 2.156741 0.000000 6 H 1.118513 2.135505 3.352105 2.218133 1.818933 7 H 2.149618 3.267910 2.128111 1.124754 2.142051 8 H 2.232202 3.194530 2.127996 1.119962 2.962020 9 C 2.479830 1.439622 2.499666 2.980767 2.816477 10 H 3.407607 2.119080 3.171337 3.875331 3.874363 11 H 2.948063 2.126142 3.277844 3.606958 2.851510 12 C 2.881332 2.515716 1.442084 2.479453 3.185356 13 H 3.931965 3.356512 2.140482 3.443329 4.293498 14 H 3.182551 3.091684 2.116322 2.803936 3.088782 15 H 3.439270 3.544796 1.095664 2.211793 4.128598 16 H 2.218228 1.095844 3.578268 3.387228 2.945492 17 C 3.607638 3.303589 2.716180 3.164009 4.674840 18 H 3.775722 3.872338 2.741329 2.977301 4.803480 19 C 3.235662 2.662168 3.288910 3.426593 4.330771 20 H 3.024188 2.699060 3.810437 3.523008 4.105792 21 C 4.102489 3.038991 3.980131 4.457245 5.068770 22 C 4.591307 3.953235 3.170886 4.117021 5.555581 23 O 4.830325 3.819166 3.917658 4.792664 5.754825 24 O 4.685465 3.445896 4.945632 5.342336 5.535918 25 O 5.504408 4.939603 3.629247 4.782415 6.387917 6 7 8 9 10 6 H 0.000000 7 H 2.770696 0.000000 8 H 2.345577 1.812944 0.000000 9 C 3.439465 3.587749 3.886724 0.000000 10 H 4.228249 4.604907 4.647928 1.122057 0.000000 11 H 3.939938 3.928423 4.629147 1.124786 1.814862 12 C 3.930389 2.925581 3.417574 1.583130 2.230446 13 H 4.936254 3.921217 4.247708 2.212343 2.341442 14 H 4.290167 2.809867 3.863505 2.165495 2.981249 15 H 4.106744 2.895159 2.426282 3.345708 3.764142 16 H 2.445719 4.233689 3.840636 2.196565 2.403951 17 C 3.805405 4.254054 2.931433 3.670355 3.673614 18 H 3.872561 3.965554 2.426521 4.321183 4.527176 19 C 3.263220 4.545461 3.323701 3.359015 3.283713 20 H 2.696835 4.579728 3.299856 3.779788 3.878088 21 C 4.332665 5.535353 4.608200 3.289345 2.723070 22 C 5.018572 5.130588 4.136897 3.802340 3.454040 23 O 5.257120 5.829062 4.979087 3.597735 2.892938 24 O 4.871298 6.369543 5.586659 3.678271 2.942751 25 O 6.025366 5.672343 4.814822 4.546315 4.183853 11 12 13 14 15 11 H 0.000000 12 C 2.150183 0.000000 13 H 2.754629 1.118895 0.000000 14 H 2.163653 1.124843 1.818131 0.000000 15 H 4.218635 2.212834 2.437689 2.962260 0.000000 16 H 2.850360 3.454637 4.129575 4.127566 4.280440 17 C 4.784228 3.524697 3.725326 4.567285 2.373884 18 H 5.383802 3.895312 4.186815 4.814234 2.206417 19 C 4.426972 3.802095 4.159048 4.815713 3.356410 20 H 4.730840 4.397526 4.949692 5.287793 4.037297 21 C 4.293750 3.996904 4.063291 5.053601 4.062426 22 C 4.890373 3.540808 3.277750 4.647114 2.654600 23 O 4.615641 3.858671 3.553540 4.964107 3.722258 24 O 4.485076 4.719722 4.780155 5.686655 5.165827 25 O 5.555554 3.947450 3.405326 4.966626 2.866324 16 17 18 19 20 16 H 0.000000 17 C 3.403610 0.000000 18 H 4.119304 1.088995 0.000000 19 C 2.369223 1.356213 2.215346 0.000000 20 H 2.214852 2.217170 2.746349 1.090160 0.000000 21 C 2.552083 2.307462 3.377999 1.493994 2.269813 22 C 4.062538 1.494083 2.273156 2.303561 3.375737 23 O 3.653229 2.357213 3.385857 2.354288 3.382020 24 O 2.691984 3.511129 4.565759 2.507272 2.935032 25 O 5.176979 2.506979 2.940189 3.507235 4.563904 21 22 23 24 25 21 C 0.000000 22 C 2.273420 0.000000 23 O 1.409217 1.410658 0.000000 24 O 1.218783 3.405164 2.240524 0.000000 25 O 3.403924 1.218457 2.240264 4.445238 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.422010 0.812938 -0.714082 2 6 0 -1.389288 1.324580 0.147056 3 6 0 -1.450302 -1.357902 0.101493 4 6 0 -2.333728 -0.762550 -0.871811 5 1 0 -3.436182 0.986767 -0.258609 6 1 0 -2.407618 1.281708 -1.729522 7 1 0 -3.395249 -1.103717 -0.723993 8 1 0 -2.033253 -1.026115 -1.918025 9 6 0 -1.209763 0.734431 1.447827 10 1 0 -0.190242 0.963585 1.856580 11 1 0 -1.968636 1.120941 2.182582 12 6 0 -1.449569 -0.830425 1.443646 13 1 0 -0.681350 -1.312948 2.098580 14 1 0 -2.458131 -0.970398 1.921642 15 1 0 -0.746770 -2.144993 -0.191780 16 1 0 -0.725209 2.135351 -0.173137 17 6 0 0.805534 -0.702831 -1.262222 18 1 0 0.361437 -1.416112 -1.954984 19 6 0 0.761365 0.652635 -1.270803 20 1 0 0.277532 1.328876 -1.975823 21 6 0 1.629014 1.150155 -0.160994 22 6 0 1.702320 -1.122012 -0.143141 23 8 0 2.189210 0.036956 0.496927 24 8 0 1.927608 2.250520 0.269669 25 8 0 2.075960 -2.192109 0.303987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1521675 0.7219455 0.5927583 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.7161707126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.016587 -0.000211 -0.002251 Ang= 1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.671890025728E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9999 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 -0.000357373 -0.000510773 0.000411684 2 6 -0.000829003 -0.002408109 0.001191646 3 6 -0.000623328 -0.001194868 -0.000284781 4 6 -0.000061179 0.000894148 -0.000084247 5 1 -0.000203962 -0.000054084 0.000002236 6 1 0.000085066 0.000077730 0.000005398 7 1 0.000135292 0.000192524 -0.000172224 8 1 -0.000159953 -0.000160289 -0.000137134 9 6 0.001936124 0.002658505 -0.002365222 10 1 0.000356151 -0.000015938 -0.000406549 11 1 -0.000432226 0.000208060 -0.000116712 12 6 -0.000700573 0.000582021 0.001691255 13 1 -0.000191699 0.000108879 0.000245824 14 1 0.000190100 -0.000497314 0.000013803 15 1 0.001105810 -0.000154638 -0.000787382 16 1 -0.000665362 0.000075001 0.000595681 17 6 0.001241918 0.002464805 -0.001100193 18 1 -0.000199557 0.000426867 -0.000036294 19 6 0.001395580 -0.003806539 0.000909233 20 1 -0.000207723 0.000284901 -0.000297743 21 6 -0.000661570 0.000347735 0.000187328 22 6 -0.001022949 0.000101482 0.000368422 23 8 -0.000138756 0.000223753 -0.000111742 24 8 0.000026779 0.000161403 0.000206416 25 8 -0.000017608 -0.000005262 0.000071297 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806539 RMS 0.000920545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003534336 RMS 0.000438541 Search for a saddle point. Step number 37 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01160 0.00081 0.00204 0.00289 0.00590 Eigenvalues --- 0.00951 0.01309 0.01344 0.01599 0.01967 Eigenvalues --- 0.02198 0.02625 0.02821 0.03001 0.03356 Eigenvalues --- 0.03480 0.03582 0.03648 0.03657 0.03821 Eigenvalues --- 0.03874 0.03892 0.04104 0.04243 0.04299 Eigenvalues --- 0.04659 0.05111 0.05564 0.05625 0.06314 Eigenvalues --- 0.06802 0.06946 0.07240 0.08106 0.08366 Eigenvalues --- 0.08769 0.09325 0.10935 0.11622 0.14508 Eigenvalues --- 0.17384 0.18921 0.21494 0.26227 0.30552 Eigenvalues --- 0.30784 0.31920 0.32202 0.32298 0.32594 Eigenvalues --- 0.32746 0.33057 0.33558 0.33696 0.34227 Eigenvalues --- 0.34404 0.34854 0.38361 0.39508 0.41101 Eigenvalues --- 0.45264 0.46110 0.55121 0.57116 0.63283 Eigenvalues --- 1.07909 1.19063 1.43442 1.49749 Eigenvectors required to have negative eigenvalues: R7 R11 D51 A12 D5 1 0.51445 0.47558 -0.20034 -0.18721 -0.18306 D23 D2 D49 A18 D41 1 0.17910 -0.17642 -0.16869 -0.16767 0.16593 RFO step: Lambda0=3.244589233D-05 Lambda=-3.36852377D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02788880 RMS(Int)= 0.00040145 Iteration 2 RMS(Cart)= 0.00048759 RMS(Int)= 0.00010179 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71875 0.00052 0.00000 0.00284 0.00281 2.72156 R2 2.99677 0.00056 0.00000 0.00192 0.00183 2.99860 R3 2.12644 0.00010 0.00000 -0.00015 -0.00015 2.12629 R4 2.11368 -0.00007 0.00000 0.00053 0.00053 2.11421 R5 2.72049 0.00353 0.00000 0.00492 0.00496 2.72545 R6 2.07084 -0.00005 0.00000 -0.00029 -0.00029 2.07056 R7 5.03077 0.00026 0.00000 -0.00021 -0.00021 5.03056 R8 2.72685 -0.00021 0.00000 -0.00268 -0.00272 2.72413 R9 2.72514 -0.00141 0.00000 -0.00226 -0.00222 2.72293 R10 2.07051 -0.00046 0.00000 -0.00005 -0.00005 2.07045 R11 5.13284 0.00001 0.00000 -0.05914 -0.05916 5.07368 R12 2.12548 0.00002 0.00000 0.00060 0.00060 2.12608 R13 2.11642 -0.00009 0.00000 -0.00093 -0.00093 2.11549 R14 2.12038 0.00025 0.00000 -0.00060 -0.00060 2.11978 R15 2.12554 0.00004 0.00000 0.00012 0.00012 2.12566 R16 2.99168 -0.00055 0.00000 -0.00176 -0.00165 2.99003 R17 2.11441 -0.00008 0.00000 0.00029 0.00029 2.11469 R18 2.12564 -0.00007 0.00000 0.00056 0.00056 2.12621 R19 2.05790 0.00033 0.00000 0.00222 0.00222 2.06012 R20 2.56287 0.00250 0.00000 0.00668 0.00665 2.56952 R21 2.82341 -0.00114 0.00000 -0.00142 -0.00142 2.82199 R22 2.06010 -0.00022 0.00000 -0.00203 -0.00203 2.05808 R23 2.82324 -0.00067 0.00000 -0.00133 -0.00134 2.82190 R24 2.66303 0.00046 0.00000 0.00122 0.00123 2.66426 R25 2.30317 -0.00012 0.00000 0.00011 0.00011 2.30327 R26 2.66576 0.00000 0.00000 -0.00063 -0.00062 2.66514 R27 2.30255 -0.00002 0.00000 0.00020 0.00020 2.30276 A1 1.95291 -0.00020 0.00000 0.00450 0.00409 1.95700 A2 1.92809 0.00013 0.00000 0.00244 0.00252 1.93060 A3 1.96613 0.00003 0.00000 -0.00562 -0.00550 1.96063 A4 1.81719 -0.00015 0.00000 0.00121 0.00128 1.81847 A5 1.90219 0.00021 0.00000 -0.00029 -0.00012 1.90207 A6 1.89054 -0.00004 0.00000 -0.00187 -0.00193 1.88861 A7 2.07665 -0.00024 0.00000 0.00501 0.00485 2.08150 A8 2.12142 -0.00014 0.00000 -0.00729 -0.00724 2.11418 A9 1.74299 0.00013 0.00000 -0.00298 -0.00290 1.74009 A10 2.08487 0.00037 0.00000 0.00213 0.00222 2.08710 A11 1.85148 -0.00016 0.00000 0.00182 0.00176 1.85324 A12 1.09456 -0.00012 0.00000 -0.00705 -0.00707 1.08749 A13 2.06822 0.00034 0.00000 0.00290 0.00275 2.07097 A14 2.10477 0.00039 0.00000 0.01908 0.01890 2.12367 A15 1.64116 0.00013 0.00000 0.01975 0.01980 1.66096 A16 2.10779 -0.00072 0.00000 -0.02034 -0.02029 2.08750 A17 1.95912 -0.00001 0.00000 -0.01235 -0.01244 1.94669 A18 1.05363 -0.00004 0.00000 0.01482 0.01465 1.06828 A19 1.95723 0.00018 0.00000 -0.00161 -0.00206 1.95518 A20 1.80877 0.00002 0.00000 0.00378 0.00388 1.81265 A21 1.91947 -0.00011 0.00000 -0.00241 -0.00224 1.91723 A22 1.94337 -0.00026 0.00000 -0.00654 -0.00643 1.93694 A23 1.94845 0.00013 0.00000 0.00650 0.00664 1.95509 A24 1.88031 0.00003 0.00000 -0.00002 -0.00008 1.88023 A25 1.93772 0.00042 0.00000 0.00427 0.00437 1.94209 A26 1.94468 0.00028 0.00000 -0.00400 -0.00390 1.94078 A27 1.96484 -0.00087 0.00000 -0.00412 -0.00452 1.96033 A28 1.88061 -0.00014 0.00000 0.00209 0.00204 1.88265 A29 1.91821 0.00025 0.00000 0.00199 0.00214 1.92035 A30 1.81233 0.00005 0.00000 -0.00029 -0.00022 1.81211 A31 1.94345 0.00100 0.00000 0.00790 0.00754 1.95099 A32 1.96859 -0.00042 0.00000 -0.00490 -0.00480 1.96379 A33 1.92786 -0.00008 0.00000 0.00111 0.00119 1.92905 A34 1.89729 -0.00019 0.00000 0.00293 0.00308 1.90037 A35 1.83143 -0.00060 0.00000 -0.00772 -0.00764 1.82379 A36 1.88937 0.00027 0.00000 0.00037 0.00032 1.88969 A37 1.39259 -0.00019 0.00000 -0.00170 -0.00171 1.39088 A38 1.78971 0.00000 0.00000 0.01876 0.01867 1.80838 A39 1.62560 0.00021 0.00000 -0.01031 -0.01030 1.61530 A40 2.26182 0.00002 0.00000 0.00259 0.00259 2.26441 A41 2.13825 -0.00036 0.00000 -0.00620 -0.00623 2.13203 A42 1.88041 0.00033 0.00000 0.00296 0.00295 1.88336 A43 1.84960 -0.00039 0.00000 -0.01769 -0.01778 1.83182 A44 1.39928 0.00005 0.00000 0.00027 0.00020 1.39949 A45 1.56027 0.00052 0.00000 0.01649 0.01652 1.57680 A46 2.26337 0.00009 0.00000 -0.00427 -0.00427 2.25909 A47 1.88517 -0.00066 0.00000 -0.00438 -0.00435 1.88081 A48 2.13127 0.00057 0.00000 0.00900 0.00896 2.14023 A49 1.89085 0.00007 0.00000 0.00214 0.00213 1.89298 A50 2.35382 0.00005 0.00000 -0.00031 -0.00030 2.35352 A51 2.03849 -0.00012 0.00000 -0.00183 -0.00182 2.03667 A52 1.89285 -0.00018 0.00000 -0.00166 -0.00167 1.89118 A53 2.35367 0.00005 0.00000 0.00077 0.00077 2.35444 A54 2.03666 0.00013 0.00000 0.00090 0.00090 2.03757 A55 1.87545 0.00044 0.00000 0.00098 0.00098 1.87642 D1 -0.89925 0.00041 0.00000 0.02459 0.02469 -0.87456 D2 2.21857 0.00014 0.00000 0.01770 0.01776 2.23633 D3 1.10253 0.00020 0.00000 0.02701 0.02701 1.12954 D4 1.11671 0.00019 0.00000 0.03033 0.03035 1.14706 D5 -2.04865 -0.00007 0.00000 0.02344 0.02342 -2.02523 D6 3.11849 -0.00002 0.00000 0.03275 0.03268 -3.13202 D7 -3.04961 0.00025 0.00000 0.02579 0.02588 -3.02373 D8 0.06822 -0.00001 0.00000 0.01890 0.01895 0.08717 D9 -1.04783 0.00004 0.00000 0.02820 0.02820 -1.01962 D10 0.22909 0.00006 0.00000 -0.05225 -0.05226 0.17683 D11 2.32705 -0.00015 0.00000 -0.05860 -0.05865 2.26840 D12 -1.95005 -0.00016 0.00000 -0.05774 -0.05773 -2.00777 D13 -1.85349 0.00009 0.00000 -0.05820 -0.05817 -1.91166 D14 0.24447 -0.00012 0.00000 -0.06455 -0.06456 0.17992 D15 2.25056 -0.00013 0.00000 -0.06369 -0.06363 2.18693 D16 2.41519 0.00012 0.00000 -0.05653 -0.05654 2.35864 D17 -1.77004 -0.00009 0.00000 -0.06288 -0.06293 -1.83297 D18 0.23605 -0.00010 0.00000 -0.06202 -0.06201 0.17404 D19 2.79894 -0.00010 0.00000 0.02837 0.02829 2.82723 D20 -1.38795 0.00020 0.00000 0.03122 0.03120 -1.35675 D21 0.64000 -0.00011 0.00000 0.02558 0.02552 0.66553 D22 -0.31939 0.00016 0.00000 0.03524 0.03524 -0.28415 D23 1.77691 0.00046 0.00000 0.03809 0.03816 1.81506 D24 -2.47833 0.00016 0.00000 0.03246 0.03248 -2.44585 D25 0.85607 -0.00003 0.00000 0.02819 0.02813 0.88420 D26 2.95237 0.00027 0.00000 0.03104 0.03104 2.98341 D27 -1.30287 -0.00003 0.00000 0.02541 0.02537 -1.27750 D28 -1.16324 -0.00010 0.00000 0.01807 0.01799 -1.14526 D29 1.08201 0.00000 0.00000 0.01356 0.01362 1.09562 D30 -3.05834 0.00046 0.00000 0.01922 0.01932 -3.03902 D31 1.00435 -0.00037 0.00000 0.02302 0.02277 1.02712 D32 -3.03359 -0.00027 0.00000 0.01851 0.01840 -3.01519 D33 -0.89074 0.00020 0.00000 0.02417 0.02410 -0.86664 D34 3.01645 0.00011 0.00000 0.02410 0.02398 3.04044 D35 -1.02148 0.00021 0.00000 0.01960 0.01961 -1.00187 D36 1.12136 0.00067 0.00000 0.02525 0.02531 1.14667 D37 0.67447 0.00004 0.00000 0.03254 0.03260 0.70707 D38 -1.34334 0.00007 0.00000 0.03301 0.03313 -1.31021 D39 2.83751 0.00012 0.00000 0.03309 0.03314 2.87065 D40 -2.39316 -0.00009 0.00000 0.00822 0.00800 -2.38516 D41 1.87222 -0.00006 0.00000 0.00869 0.00853 1.88075 D42 -0.23011 0.00000 0.00000 0.00876 0.00853 -0.22158 D43 -1.38583 -0.00017 0.00000 0.03336 0.03342 -1.35241 D44 2.87954 -0.00013 0.00000 0.03383 0.03395 2.91349 D45 0.77721 -0.00008 0.00000 0.03390 0.03395 0.81116 D46 -0.93349 -0.00017 0.00000 0.01583 0.01602 -0.91746 D47 -3.07210 -0.00035 0.00000 0.00967 0.00987 -3.06223 D48 1.09418 -0.00034 0.00000 0.01179 0.01192 1.10610 D49 2.13401 0.00001 0.00000 0.04193 0.04181 2.17582 D50 -0.00460 -0.00018 0.00000 0.03578 0.03565 0.03105 D51 -2.12151 -0.00017 0.00000 0.03789 0.03770 -2.08380 D52 0.95099 0.00020 0.00000 0.03436 0.03442 0.98541 D53 -1.18762 0.00002 0.00000 0.02820 0.02827 -1.15935 D54 2.97866 0.00003 0.00000 0.03032 0.03031 3.00898 D55 -1.15554 -0.00007 0.00000 0.01659 0.01642 -1.13912 D56 1.08826 -0.00008 0.00000 0.01801 0.01796 1.10622 D57 2.98988 0.00031 0.00000 0.02097 0.02078 3.01066 D58 2.97967 -0.00053 0.00000 0.00707 0.00721 2.98687 D59 -1.05972 -0.00053 0.00000 0.00849 0.00875 -1.05097 D60 0.84190 -0.00014 0.00000 0.01145 0.01157 0.85347 D61 0.99390 0.00032 0.00000 0.02245 0.02250 1.01640 D62 -3.04548 0.00032 0.00000 0.02387 0.02404 -3.02144 D63 -1.14387 0.00071 0.00000 0.02683 0.02686 -1.11701 D64 0.26110 -0.00003 0.00000 -0.04487 -0.04493 0.21617 D65 2.44023 -0.00002 0.00000 -0.04362 -0.04364 2.39659 D66 -1.82484 -0.00010 0.00000 -0.04573 -0.04571 -1.87055 D67 -1.90863 -0.00014 0.00000 -0.04894 -0.04896 -1.95759 D68 0.27051 -0.00013 0.00000 -0.04769 -0.04767 0.22283 D69 2.28862 -0.00021 0.00000 -0.04980 -0.04975 2.23887 D70 2.36685 -0.00011 0.00000 -0.05207 -0.05214 2.31470 D71 -1.73721 -0.00010 0.00000 -0.05082 -0.05085 -1.78806 D72 0.28091 -0.00019 0.00000 -0.05293 -0.05293 0.22798 D73 0.05072 0.00010 0.00000 -0.01800 -0.01800 0.03272 D74 -1.52690 0.00034 0.00000 -0.00241 -0.00242 -1.52932 D75 1.70318 0.00032 0.00000 -0.00746 -0.00744 1.69574 D76 1.56984 -0.00015 0.00000 -0.00444 -0.00445 1.56539 D77 -0.00778 0.00009 0.00000 0.01115 0.01114 0.00336 D78 -3.06089 0.00007 0.00000 0.00610 0.00612 -3.05477 D79 -1.65054 -0.00021 0.00000 -0.01422 -0.01425 -1.66478 D80 3.05503 0.00003 0.00000 0.00137 0.00134 3.05637 D81 0.00192 0.00001 0.00000 -0.00368 -0.00368 -0.00176 D82 -1.82660 -0.00011 0.00000 -0.01162 -0.01153 -1.83813 D83 1.31366 -0.00004 0.00000 -0.00864 -0.00856 1.30510 D84 3.06226 -0.00004 0.00000 -0.00339 -0.00337 3.05889 D85 -0.08066 0.00003 0.00000 -0.00040 -0.00041 -0.08107 D86 -0.00735 0.00000 0.00000 0.00510 0.00508 -0.00226 D87 3.13291 0.00007 0.00000 0.00809 0.00805 3.14096 D88 1.86494 -0.00032 0.00000 -0.01239 -0.01248 1.85246 D89 -1.26889 -0.00032 0.00000 -0.01411 -0.01419 -1.28309 D90 0.00411 -0.00002 0.00000 0.00111 0.00112 0.00523 D91 -3.12972 -0.00002 0.00000 -0.00062 -0.00058 -3.13031 D92 -3.05710 -0.00001 0.00000 -0.00274 -0.00274 -3.05984 D93 0.09225 -0.00001 0.00000 -0.00446 -0.00444 0.08781 D94 -0.00864 0.00002 0.00000 0.00210 0.00207 -0.00657 D95 3.12679 0.00002 0.00000 0.00347 0.00343 3.13022 D96 0.00980 -0.00001 0.00000 -0.00433 -0.00430 0.00551 D97 -3.13073 -0.00006 0.00000 -0.00670 -0.00665 -3.13738 Item Value Threshold Converged? Maximum Force 0.003534 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.122203 0.001800 NO RMS Displacement 0.027887 0.001200 NO Predicted change in Energy=-1.680583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.990240 -2.290324 -2.902309 2 6 0 3.425662 -2.326192 -3.013723 3 6 0 2.455567 0.171035 -3.093759 4 6 0 1.434680 -0.806753 -2.811311 5 1 0 1.510290 -2.708161 -3.830262 6 1 0 1.617328 -2.873100 -2.023102 7 1 0 0.621179 -0.775547 -3.587862 8 1 0 0.958602 -0.639772 -1.811972 9 6 0 4.076451 -1.506150 -4.005733 10 1 0 5.167126 -1.378744 -3.776606 11 1 0 3.990006 -1.961848 -5.030502 12 6 0 3.386594 -0.090786 -4.161872 13 1 0 4.181536 0.693020 -4.239202 14 1 0 2.849202 -0.146753 -5.148796 15 1 0 2.565967 1.078478 -2.489790 16 1 0 4.030939 -2.942880 -2.340022 17 6 0 3.636901 -0.011493 -0.689663 18 1 0 2.668757 0.397983 -0.400709 19 6 0 4.084928 -1.294673 -0.649851 20 1 0 3.570912 -2.197053 -0.321808 21 6 0 5.525018 -1.286856 -1.044798 22 6 0 4.775216 0.859544 -1.108677 23 8 0 5.907809 0.043765 -1.310586 24 8 0 6.383409 -2.141251 -1.181691 25 8 0 4.919212 2.054537 -1.298836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440186 0.000000 3 C 2.512263 2.680229 0.000000 4 C 1.586792 2.512702 1.441547 0.000000 5 H 1.125183 2.116905 3.118614 2.158548 0.000000 6 H 1.118793 2.133192 3.334023 2.219104 1.817826 7 H 2.153801 3.255650 2.122530 1.125073 2.141091 8 H 2.231016 3.220963 2.131030 1.119469 2.942122 9 C 2.486915 1.442248 2.504378 2.982407 2.839155 10 H 3.418768 2.124228 3.196975 3.897451 3.891359 11 H 2.938736 2.125707 3.264148 3.576136 2.854217 12 C 2.893833 2.513327 1.440911 2.479232 3.237458 13 H 3.935657 3.344964 2.136230 3.439973 4.344055 14 H 3.221710 3.104963 2.116392 2.810749 3.176795 15 H 3.442449 3.550402 1.095637 2.222000 4.153306 16 H 2.215050 1.095691 3.570208 3.394954 2.937615 17 C 3.577760 3.286900 2.684874 3.159685 4.653800 18 H 3.734352 3.849919 2.710992 2.964008 4.769907 19 C 3.233049 2.662058 3.282652 3.454532 4.329171 20 H 3.027575 2.698923 3.812552 3.562870 4.100810 21 C 4.117275 3.060095 3.968024 4.481287 5.088906 22 C 4.571091 3.949609 3.129755 4.103010 5.549350 23 O 4.830000 3.831244 3.887657 4.794209 5.767151 24 O 4.720454 3.484081 4.942734 5.378334 5.575268 25 O 5.479764 4.935819 3.583137 4.755683 6.380607 6 7 8 9 10 6 H 0.000000 7 H 2.800092 0.000000 8 H 2.338002 1.812753 0.000000 9 C 3.441898 3.556304 3.909499 0.000000 10 H 4.231896 4.589674 4.702929 1.121741 0.000000 11 H 3.937568 3.851950 4.614784 1.124849 1.816005 12 C 3.930129 2.906184 3.423238 1.582257 2.231045 13 H 4.919703 3.906031 4.249127 2.214023 2.340425 14 H 4.326713 2.792129 3.866759 2.158864 2.962006 15 H 4.090561 2.902650 2.448560 3.355584 3.802613 16 H 2.435328 4.228582 3.875874 2.200196 2.408572 17 C 3.747737 4.251814 2.971128 3.663813 3.706775 18 H 3.799691 3.965816 2.448108 4.313180 4.560185 19 C 3.235166 4.571538 3.399020 3.362549 3.309806 20 H 2.677299 4.624793 3.386721 3.782093 3.892706 21 C 4.329352 5.547635 4.675407 3.303570 2.756684 22 C 4.974039 5.106457 4.160423 3.804959 3.504479 23 O 5.236793 5.814268 5.021281 3.608314 2.941666 24 O 4.894804 6.392035 5.663942 3.701436 2.965527 25 O 5.975667 5.632238 4.817576 4.551486 4.241253 11 12 13 14 15 11 H 0.000000 12 C 2.149302 0.000000 13 H 2.776898 1.119046 0.000000 14 H 2.147090 1.125141 1.818707 0.000000 15 H 4.210307 2.199196 2.412277 2.941381 0.000000 16 H 2.864051 3.445107 4.104794 4.135704 4.282511 17 C 4.771944 3.482122 3.659534 4.530191 2.361228 18 H 5.361855 3.860121 4.136372 4.782639 2.199523 19 C 4.432182 3.777738 4.104107 4.804711 3.365185 20 H 4.733156 4.383655 4.906257 5.293809 4.054524 21 C 4.324085 3.964794 3.991123 5.030172 4.054478 22 C 4.894642 3.486172 3.190669 4.587453 2.614610 23 O 4.640929 3.808472 3.460974 4.911541 3.691755 24 O 4.535848 4.697531 4.714840 5.675084 5.162427 25 O 5.560584 3.892081 3.323197 4.894160 2.812263 16 17 18 19 20 16 H 0.000000 17 C 3.387031 0.000000 18 H 4.096077 1.090169 0.000000 19 C 2.361393 1.359730 2.220968 0.000000 20 H 2.200244 2.217283 2.748512 1.089089 0.000000 21 C 2.579204 2.306005 3.378130 1.493286 2.273699 22 C 4.065537 1.493332 2.269675 2.308175 3.378209 23 O 3.674565 2.354914 3.383017 2.356031 3.385267 24 O 2.741981 3.510167 4.566868 2.506504 2.941540 25 O 5.181436 2.506769 2.935191 3.512039 4.566017 21 22 23 24 25 21 C 0.000000 22 C 2.274493 0.000000 23 O 1.409867 1.410330 0.000000 24 O 1.218838 3.405348 2.239890 0.000000 25 O 3.405355 1.218566 2.240684 4.445474 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.420581 0.811880 -0.723315 2 6 0 -1.393551 1.335166 0.140118 3 6 0 -1.436155 -1.344540 0.108685 4 6 0 -2.351323 -0.768744 -0.844721 5 1 0 -3.440432 1.010950 -0.291677 6 1 0 -2.381845 1.257644 -1.748737 7 1 0 -3.406766 -1.101123 -0.641366 8 1 0 -2.099276 -1.058527 -1.896248 9 6 0 -1.212215 0.758689 1.449649 10 1 0 -0.207474 1.020692 1.874094 11 1 0 -1.996519 1.125501 2.167703 12 6 0 -1.406651 -0.811573 1.447080 13 1 0 -0.606374 -1.276633 2.076000 14 1 0 -2.395802 -0.973708 1.958192 15 1 0 -0.737224 -2.139996 -0.172680 16 1 0 -0.731318 2.142468 -0.191923 17 6 0 0.780027 -0.694153 -1.260285 18 1 0 0.323934 -1.402228 -1.952440 19 6 0 0.762477 0.665426 -1.270393 20 1 0 0.284527 1.345920 -1.973675 21 6 0 1.645209 1.140663 -0.163669 22 6 0 1.675815 -1.133578 -0.149201 23 8 0 2.185931 0.015017 0.490752 24 8 0 1.970362 2.233311 0.267565 25 8 0 2.035739 -2.211624 0.290315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1526791 0.7246287 0.5938802 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.9134925950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001352 -0.002447 0.003315 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.687773137651E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9999 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 0.000112031 0.000042463 0.000297070 2 6 -0.000259158 -0.000764745 0.000463450 3 6 0.000348734 0.000953103 0.000084079 4 6 0.000183786 -0.000091459 -0.000037814 5 1 0.000019176 0.000119751 0.000014697 6 1 -0.000020053 -0.000004419 -0.000059089 7 1 0.000088120 -0.000169891 -0.000076660 8 1 0.000101282 0.000065655 0.000010074 9 6 -0.000134311 0.000540696 -0.000350595 10 1 -0.000045363 0.000014473 -0.000209274 11 1 -0.000042110 -0.000038835 0.000007588 12 6 0.000394469 -0.000298835 -0.000392609 13 1 0.000036998 0.000022918 0.000050194 14 1 -0.000013502 0.000066609 -0.000012590 15 1 -0.000634698 -0.000402658 0.000333138 16 1 -0.000125028 -0.000026001 0.000234230 17 6 0.000521470 0.000417301 -0.000453714 18 1 0.000304888 -0.000506180 -0.000074989 19 6 0.000294511 0.001387075 -0.000764230 20 1 0.000067422 -0.000273562 0.000102961 21 6 -0.000605214 -0.000039802 0.000262948 22 6 -0.000603907 -0.001063367 0.000662320 23 8 0.000020871 -0.000014286 -0.000047926 24 8 0.000013787 0.000045682 0.000061052 25 8 -0.000024202 0.000018315 -0.000104311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387075 RMS 0.000362353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001075249 RMS 0.000174508 Search for a saddle point. Step number 38 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 33 34 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01190 -0.00032 0.00193 0.00238 0.00594 Eigenvalues --- 0.00930 0.01300 0.01336 0.01599 0.01969 Eigenvalues --- 0.02178 0.02632 0.02822 0.03002 0.03351 Eigenvalues --- 0.03484 0.03583 0.03657 0.03666 0.03823 Eigenvalues --- 0.03877 0.03893 0.04129 0.04253 0.04343 Eigenvalues --- 0.04650 0.05111 0.05571 0.05615 0.06307 Eigenvalues --- 0.06802 0.06948 0.07242 0.08108 0.08366 Eigenvalues --- 0.08766 0.09316 0.10938 0.11659 0.14552 Eigenvalues --- 0.17437 0.18925 0.21496 0.26240 0.30575 Eigenvalues --- 0.30834 0.31932 0.32201 0.32298 0.32595 Eigenvalues --- 0.32746 0.33066 0.33559 0.33697 0.34246 Eigenvalues --- 0.34408 0.34867 0.38410 0.39534 0.41101 Eigenvalues --- 0.45364 0.46137 0.55204 0.57116 0.63317 Eigenvalues --- 1.07909 1.18977 1.43439 1.49620 Eigenvectors required to have negative eigenvalues: R7 R11 D5 D2 A12 1 0.53742 0.46924 -0.20068 -0.19127 -0.19003 D23 D51 D8 D24 A18 1 0.18659 -0.18101 -0.17510 0.16994 -0.15687 RFO step: Lambda0=8.966324414D-07 Lambda=-5.09743577D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08254250 RMS(Int)= 0.00379817 Iteration 2 RMS(Cart)= 0.00466714 RMS(Int)= 0.00099977 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00099975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72156 -0.00028 0.00000 -0.00641 -0.00651 2.71505 R2 2.99860 -0.00020 0.00000 0.00485 0.00495 3.00355 R3 2.12629 -0.00006 0.00000 -0.00080 -0.00080 2.12549 R4 2.11421 -0.00004 0.00000 -0.00004 -0.00004 2.11417 R5 2.72545 0.00073 0.00000 -0.00436 -0.00445 2.72101 R6 2.07056 0.00009 0.00000 0.00101 0.00101 2.07157 R7 5.03056 -0.00011 0.00000 -0.01002 -0.01002 5.02054 R8 2.72413 -0.00007 0.00000 -0.00408 -0.00392 2.72021 R9 2.72293 0.00042 0.00000 -0.00598 -0.00610 2.71683 R10 2.07045 -0.00021 0.00000 -0.00234 -0.00234 2.06812 R11 5.07368 -0.00014 0.00000 0.05624 0.05632 5.13000 R12 2.12608 -0.00002 0.00000 -0.00076 -0.00076 2.12532 R13 2.11549 -0.00002 0.00000 -0.00089 -0.00089 2.11460 R14 2.11978 -0.00009 0.00000 -0.00303 -0.00303 2.11675 R15 2.12566 0.00001 0.00000 0.00065 0.00065 2.12631 R16 2.99003 -0.00006 0.00000 0.01655 0.01628 3.00631 R17 2.11469 0.00004 0.00000 0.00018 0.00018 2.11487 R18 2.12621 0.00001 0.00000 -0.00004 -0.00004 2.12617 R19 2.06012 -0.00048 0.00000 -0.00505 -0.00505 2.05507 R20 2.56952 -0.00073 0.00000 -0.01264 -0.01267 2.55685 R21 2.82199 -0.00108 0.00000 -0.00559 -0.00566 2.81633 R22 2.05808 0.00023 0.00000 0.00397 0.00397 2.06205 R23 2.82190 -0.00065 0.00000 -0.00293 -0.00299 2.81891 R24 2.66426 -0.00025 0.00000 -0.00091 -0.00075 2.66352 R25 2.30327 -0.00003 0.00000 -0.00058 -0.00058 2.30269 R26 2.66514 -0.00013 0.00000 0.00059 0.00075 2.66588 R27 2.30276 0.00003 0.00000 0.00016 0.00016 2.30292 A1 1.95700 -0.00008 0.00000 0.00231 -0.00273 1.95427 A2 1.93060 0.00004 0.00000 0.00336 0.00455 1.93515 A3 1.96063 0.00003 0.00000 -0.00043 0.00102 1.96165 A4 1.81847 -0.00004 0.00000 -0.00838 -0.00702 1.81145 A5 1.90207 0.00004 0.00000 0.00572 0.00761 1.90968 A6 1.88861 0.00000 0.00000 -0.00327 -0.00400 1.88461 A7 2.08150 -0.00008 0.00000 0.00167 0.00043 2.08192 A8 2.11418 -0.00007 0.00000 -0.00869 -0.00903 2.10515 A9 1.74009 -0.00008 0.00000 -0.03201 -0.03250 1.70759 A10 2.08710 0.00015 0.00000 0.00678 0.00831 2.09541 A11 1.85324 0.00002 0.00000 0.06107 0.06110 1.91435 A12 1.08749 0.00005 0.00000 -0.03817 -0.03760 1.04989 A13 2.07097 -0.00008 0.00000 0.00069 -0.00061 2.07037 A14 2.12367 -0.00036 0.00000 -0.03890 -0.03738 2.08629 A15 1.66096 -0.00022 0.00000 0.02103 0.02087 1.68183 A16 2.08750 0.00043 0.00000 0.03690 0.03620 2.12370 A17 1.94669 0.00016 0.00000 -0.01134 -0.01147 1.93522 A18 1.06828 0.00000 0.00000 -0.04543 -0.04416 1.02412 A19 1.95518 0.00029 0.00000 0.00913 0.00438 1.95956 A20 1.81265 -0.00012 0.00000 -0.00536 -0.00406 1.80859 A21 1.91723 -0.00012 0.00000 -0.00974 -0.00799 1.90924 A22 1.93694 0.00000 0.00000 -0.00100 0.00010 1.93704 A23 1.95509 -0.00015 0.00000 -0.00174 -0.00031 1.95479 A24 1.88023 0.00011 0.00000 0.00845 0.00772 1.88795 A25 1.94209 0.00006 0.00000 0.00920 0.01078 1.95287 A26 1.94078 -0.00006 0.00000 -0.00744 -0.00646 1.93433 A27 1.96033 0.00011 0.00000 0.00910 0.00439 1.96471 A28 1.88265 -0.00002 0.00000 0.00160 0.00088 1.88353 A29 1.92035 -0.00016 0.00000 -0.01088 -0.00948 1.91087 A30 1.81211 0.00005 0.00000 -0.00287 -0.00129 1.81082 A31 1.95099 -0.00018 0.00000 0.00084 -0.00395 1.94704 A32 1.96379 0.00009 0.00000 0.00160 0.00286 1.96665 A33 1.92905 -0.00003 0.00000 -0.00023 0.00105 1.93010 A34 1.90037 0.00007 0.00000 0.00325 0.00492 1.90529 A35 1.82379 0.00008 0.00000 -0.00202 -0.00061 1.82318 A36 1.88969 -0.00002 0.00000 -0.00382 -0.00454 1.88515 A37 1.39088 -0.00003 0.00000 0.00489 0.00550 1.39638 A38 1.80838 0.00011 0.00000 0.00028 -0.00089 1.80748 A39 1.61530 0.00001 0.00000 -0.01199 -0.01147 1.60384 A40 2.26441 -0.00020 0.00000 -0.01891 -0.01920 2.24521 A41 2.13203 0.00018 0.00000 0.02228 0.02244 2.15447 A42 1.88336 0.00001 0.00000 -0.00263 -0.00253 1.88083 A43 1.83182 0.00009 0.00000 -0.00013 -0.00149 1.83033 A44 1.39949 -0.00015 0.00000 -0.01319 -0.01252 1.38696 A45 1.57680 0.00012 0.00000 0.02792 0.02854 1.60534 A46 2.25909 0.00000 0.00000 0.00769 0.00731 2.26640 A47 1.88081 0.00016 0.00000 0.00620 0.00629 1.88710 A48 2.14023 -0.00017 0.00000 -0.01506 -0.01486 2.12538 A49 1.89298 -0.00006 0.00000 -0.00312 -0.00326 1.88972 A50 2.35352 0.00006 0.00000 0.00093 0.00100 2.35453 A51 2.03667 0.00000 0.00000 0.00220 0.00226 2.03893 A52 1.89118 0.00019 0.00000 0.00293 0.00277 1.89395 A53 2.35444 -0.00010 0.00000 -0.00135 -0.00128 2.35316 A54 2.03757 -0.00009 0.00000 -0.00158 -0.00151 2.03605 A55 1.87642 -0.00031 0.00000 -0.00341 -0.00332 1.87310 D1 -0.87456 0.00006 0.00000 0.07106 0.07183 -0.80274 D2 2.23633 0.00000 0.00000 0.06197 0.06224 2.29857 D3 1.12954 -0.00001 0.00000 0.12468 0.12445 1.25399 D4 1.14706 -0.00001 0.00000 0.06420 0.06431 1.21137 D5 -2.02523 -0.00007 0.00000 0.05511 0.05471 -1.97052 D6 -3.13202 -0.00008 0.00000 0.11782 0.11693 -3.01509 D7 -3.02373 0.00004 0.00000 0.06210 0.06309 -2.96063 D8 0.08717 -0.00002 0.00000 0.05300 0.05350 0.14067 D9 -1.01962 -0.00003 0.00000 0.11571 0.11572 -0.90390 D10 0.17683 -0.00005 0.00000 -0.16772 -0.16770 0.00913 D11 2.26840 0.00003 0.00000 -0.16746 -0.16780 2.10061 D12 -2.00777 0.00003 0.00000 -0.16478 -0.16449 -2.17226 D13 -1.91166 -0.00003 0.00000 -0.16783 -0.16746 -2.07912 D14 0.17992 0.00004 0.00000 -0.16757 -0.16756 0.01236 D15 2.18693 0.00004 0.00000 -0.16489 -0.16425 2.02268 D16 2.35864 -0.00003 0.00000 -0.16242 -0.16269 2.19595 D17 -1.83297 0.00004 0.00000 -0.16217 -0.16279 -1.99575 D18 0.17404 0.00005 0.00000 -0.15949 -0.15948 0.01456 D19 2.82723 -0.00002 0.00000 0.10835 0.10756 2.93479 D20 -1.35675 -0.00005 0.00000 0.11157 0.11156 -1.24518 D21 0.66553 0.00006 0.00000 0.10891 0.10853 0.77406 D22 -0.28415 0.00005 0.00000 0.11758 0.11740 -0.16675 D23 1.81506 0.00002 0.00000 0.12079 0.12141 1.93647 D24 -2.44585 0.00012 0.00000 0.11814 0.11838 -2.32747 D25 0.88420 0.00012 0.00000 0.10423 0.10434 0.98855 D26 2.98341 0.00009 0.00000 0.10745 0.10835 3.09176 D27 -1.27750 0.00020 0.00000 0.10479 0.10532 -1.17218 D28 -1.14526 0.00012 0.00000 0.02187 0.02380 -1.12146 D29 1.09562 0.00009 0.00000 0.02715 0.02892 1.12454 D30 -3.03902 -0.00010 0.00000 0.00751 0.00919 -3.02983 D31 1.02712 -0.00001 0.00000 0.03355 0.03319 1.06031 D32 -3.01519 -0.00004 0.00000 0.03883 0.03831 -2.97688 D33 -0.86664 -0.00022 0.00000 0.01919 0.01858 -0.84806 D34 3.04044 0.00015 0.00000 0.01138 0.01098 3.05142 D35 -1.00187 0.00012 0.00000 0.01666 0.01610 -0.98577 D36 1.14667 -0.00006 0.00000 -0.00298 -0.00362 1.14305 D37 0.70707 0.00011 0.00000 0.11217 0.11161 0.81869 D38 -1.31021 0.00009 0.00000 0.11383 0.11389 -1.19632 D39 2.87065 0.00006 0.00000 0.10493 0.10416 2.97481 D40 -2.38516 0.00014 0.00000 0.14205 0.14174 -2.24342 D41 1.88075 0.00012 0.00000 0.14370 0.14401 2.02476 D42 -0.22158 0.00009 0.00000 0.13480 0.13428 -0.08730 D43 -1.35241 0.00009 0.00000 0.11155 0.11170 -1.24072 D44 2.91349 0.00006 0.00000 0.11320 0.11397 3.02746 D45 0.81116 0.00003 0.00000 0.10430 0.10424 0.91540 D46 -0.91746 0.00013 0.00000 0.07010 0.07097 -0.84649 D47 -3.06223 0.00011 0.00000 0.06401 0.06536 -2.99687 D48 1.10610 0.00010 0.00000 0.06797 0.06846 1.17457 D49 2.17582 0.00007 0.00000 0.03869 0.03802 2.21384 D50 0.03105 0.00006 0.00000 0.03260 0.03241 0.06346 D51 -2.08380 0.00005 0.00000 0.03656 0.03551 -2.04829 D52 0.98541 -0.00008 0.00000 0.08957 0.08931 1.07472 D53 -1.15935 -0.00010 0.00000 0.08347 0.08370 -1.07565 D54 3.00898 -0.00011 0.00000 0.08743 0.08680 3.09578 D55 -1.13912 0.00016 0.00000 0.05981 0.05900 -1.08012 D56 1.10622 -0.00005 0.00000 0.04114 0.04018 1.14641 D57 3.01066 -0.00003 0.00000 0.03519 0.03437 3.04503 D58 2.98687 0.00030 0.00000 0.05201 0.05290 3.03978 D59 -1.05097 0.00009 0.00000 0.03333 0.03409 -1.01688 D60 0.85347 0.00012 0.00000 0.02738 0.02828 0.88174 D61 1.01640 -0.00013 0.00000 0.01332 0.01270 1.02910 D62 -3.02144 -0.00034 0.00000 -0.00536 -0.00611 -3.02755 D63 -1.11701 -0.00031 0.00000 -0.01131 -0.01192 -1.12893 D64 0.21617 -0.00008 0.00000 -0.16628 -0.16604 0.05013 D65 2.39659 -0.00005 0.00000 -0.16128 -0.16156 2.23504 D66 -1.87055 0.00000 0.00000 -0.16522 -0.16487 -2.03542 D67 -1.95759 -0.00012 0.00000 -0.17670 -0.17613 -2.13371 D68 0.22283 -0.00009 0.00000 -0.17170 -0.17164 0.05120 D69 2.23887 -0.00004 0.00000 -0.17564 -0.17495 2.06392 D70 2.31470 -0.00005 0.00000 -0.17223 -0.17231 2.14240 D71 -1.78806 -0.00002 0.00000 -0.16723 -0.16782 -1.95588 D72 0.22798 0.00002 0.00000 -0.17117 -0.17113 0.05684 D73 0.03272 -0.00016 0.00000 -0.04725 -0.04734 -0.01462 D74 -1.52932 -0.00004 0.00000 -0.03172 -0.03139 -1.56071 D75 1.69574 0.00005 0.00000 -0.01496 -0.01475 1.68099 D76 1.56539 -0.00015 0.00000 -0.04456 -0.04494 1.52045 D77 0.00336 -0.00003 0.00000 -0.02903 -0.02899 -0.02563 D78 -3.05477 0.00007 0.00000 -0.01227 -0.01234 -3.06711 D79 -1.66478 -0.00021 0.00000 -0.03353 -0.03384 -1.69862 D80 3.05637 -0.00009 0.00000 -0.01801 -0.01789 3.03848 D81 -0.00176 0.00000 0.00000 -0.00125 -0.00124 -0.00300 D82 -1.83813 -0.00009 0.00000 0.00277 0.00358 -1.83454 D83 1.30510 -0.00012 0.00000 -0.00654 -0.00588 1.29922 D84 3.05889 -0.00005 0.00000 0.00617 0.00630 3.06519 D85 -0.08107 -0.00008 0.00000 -0.00315 -0.00317 -0.08423 D86 -0.00226 0.00004 0.00000 -0.00144 -0.00162 -0.00389 D87 3.14096 0.00000 0.00000 -0.01076 -0.01109 3.12987 D88 1.85246 0.00011 0.00000 0.01336 0.01264 1.86509 D89 -1.28309 0.00007 0.00000 0.01141 0.01082 -1.27227 D90 0.00523 -0.00004 0.00000 0.00355 0.00371 0.00894 D91 -3.13031 -0.00009 0.00000 0.00159 0.00189 -3.12842 D92 -3.05984 0.00004 0.00000 0.01768 0.01755 -3.04228 D93 0.08781 -0.00001 0.00000 0.01572 0.01574 0.10354 D94 -0.00657 0.00006 0.00000 -0.00436 -0.00460 -0.01117 D95 3.13022 0.00010 0.00000 -0.00281 -0.00316 3.12706 D96 0.00551 -0.00006 0.00000 0.00363 0.00391 0.00941 D97 -3.13738 -0.00004 0.00000 0.01102 0.01142 -3.12597 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.391556 0.001800 NO RMS Displacement 0.082503 0.001200 NO Predicted change in Energy=-4.469071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.995567 -2.277024 -2.832290 2 6 0 3.420454 -2.319889 -3.011426 3 6 0 2.474287 0.177596 -3.112319 4 6 0 1.434004 -0.791065 -2.885179 5 1 0 1.469104 -2.792955 -3.681841 6 1 0 1.671064 -2.763519 -1.878526 7 1 0 0.708847 -0.812326 -3.744589 8 1 0 0.859468 -0.577477 -1.948990 9 6 0 4.021166 -1.546860 -4.067299 10 1 0 5.135780 -1.498497 -3.967295 11 1 0 3.782804 -1.990653 -5.073427 12 6 0 3.431792 -0.071817 -4.155351 13 1 0 4.276524 0.662266 -4.150242 14 1 0 2.937636 -0.026524 -5.165128 15 1 0 2.562762 1.040704 -2.445291 16 1 0 4.051428 -2.903133 -2.330680 17 6 0 3.629533 -0.042312 -0.665581 18 1 0 2.641859 0.309633 -0.376998 19 6 0 4.112481 -1.306170 -0.655196 20 1 0 3.634229 -2.234962 -0.340047 21 6 0 5.552375 -1.255868 -1.041654 22 6 0 4.744010 0.867122 -1.055430 23 8 0 5.902178 0.090457 -1.268934 24 8 0 6.431275 -2.085776 -1.195289 25 8 0 4.852904 2.069074 -1.224439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436742 0.000000 3 C 2.516495 2.672610 0.000000 4 C 1.589410 2.509826 1.439474 0.000000 5 H 1.124760 2.116840 3.187306 2.154870 0.000000 6 H 1.118769 2.130876 3.289007 2.227133 1.814827 7 H 2.152506 3.187960 2.120493 1.124673 2.122456 8 H 2.226971 3.274663 2.128641 1.119000 2.877980 9 C 2.482224 1.439895 2.505708 2.943135 2.866068 10 H 3.428597 2.128548 3.259420 3.921044 3.898925 11 H 2.880784 2.119326 3.203040 3.426996 2.816630 12 C 2.945534 2.522404 1.437685 2.474230 3.388355 13 H 3.947048 3.304997 2.135474 3.434018 4.476556 14 H 3.375556 3.182934 2.114328 2.836124 3.465525 15 H 3.388038 3.514219 1.094400 2.196128 4.173977 16 H 2.206850 1.096228 3.548130 3.408696 2.916534 17 C 3.515453 3.276288 2.714679 3.210545 4.618583 18 H 3.624492 3.802737 2.743628 2.993564 4.682242 19 C 3.188044 2.656756 3.304951 3.523124 4.284688 20 H 2.982994 2.681264 3.853750 3.661082 4.020784 21 C 4.110964 3.091478 3.977072 4.536035 5.099640 22 C 4.538372 3.966707 3.139726 4.129613 5.569488 23 O 4.828111 3.873629 3.893083 4.832588 5.812772 24 O 4.732003 3.523948 4.945262 5.431825 5.595193 25 O 5.444091 4.950579 3.577653 4.756820 6.413131 6 7 8 9 10 6 H 0.000000 7 H 2.866218 0.000000 8 H 2.332902 1.817145 0.000000 9 C 3.434234 3.408100 3.927248 0.000000 10 H 4.238808 4.485328 4.817539 1.120136 0.000000 11 H 3.906937 3.550138 4.506114 1.125194 1.815568 12 C 3.940730 2.851580 3.426452 1.590871 2.230326 13 H 4.866736 3.881662 4.249559 2.225382 2.332527 14 H 4.460616 2.757339 3.868576 2.165800 2.904022 15 H 3.948223 2.925559 2.401257 3.384279 3.922303 16 H 2.426946 4.188492 3.967742 2.203686 2.413986 17 C 3.565362 4.313192 3.099484 3.740151 3.910316 18 H 3.555460 4.041782 2.536739 4.355155 4.730667 19 C 3.095307 4.623090 3.575891 3.421801 3.471906 20 H 2.549569 4.708785 3.610436 3.809935 3.994241 21 C 4.247110 5.564383 4.827718 3.403499 2.965097 22 C 4.827218 5.131731 4.239691 3.926979 3.772081 23 O 5.139952 5.823622 5.132011 3.748314 3.223863 24 O 4.856517 6.392714 5.821346 3.787809 3.115642 25 O 5.822876 5.641527 4.845280 4.674251 4.508974 11 12 13 14 15 11 H 0.000000 12 C 2.155923 0.000000 13 H 2.852017 1.119141 0.000000 14 H 2.140215 1.125118 1.815777 0.000000 15 H 4.193414 2.217481 2.446846 2.945678 0.000000 16 H 2.903005 3.424868 4.009182 4.189213 4.217003 17 C 4.821683 3.495493 3.613571 4.552461 2.340575 18 H 5.352524 3.878847 4.127209 4.809020 2.195121 19 C 4.483076 3.773335 4.014598 4.832934 3.333750 20 H 4.742008 4.390526 4.829498 5.351994 4.038574 21 C 4.463909 3.948919 3.869154 5.034997 4.022714 22 C 5.023454 3.494715 3.136618 4.577249 2.592236 23 O 4.826689 3.802702 3.357328 4.897195 3.665854 24 O 4.697169 4.670642 4.574542 5.675003 5.128623 25 O 5.695718 3.897848 3.297218 4.856832 2.791554 16 17 18 19 20 16 H 0.000000 17 C 3.336892 0.000000 18 H 4.015672 1.087495 0.000000 19 C 2.315441 1.353028 2.202485 0.000000 20 H 2.140824 2.216688 2.731506 1.091192 0.000000 21 C 2.574473 2.304663 3.371004 1.491702 2.264986 22 C 4.039895 1.490339 2.278179 2.298306 3.371396 23 O 3.676161 2.355117 3.387220 2.351649 3.378461 24 O 2.760590 3.508004 4.557110 2.505253 2.928680 25 O 5.156450 2.503380 2.950001 3.502076 4.559829 21 22 23 24 25 21 C 0.000000 22 C 2.271724 0.000000 23 O 1.409472 1.410725 0.000000 24 O 1.218530 3.403826 2.240839 0.000000 25 O 3.402633 1.218652 2.240062 4.444647 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.372527 0.778932 -0.824600 2 6 0 -1.410313 1.331023 0.088400 3 6 0 -1.431474 -1.340742 0.152207 4 6 0 -2.379929 -0.810120 -0.791700 5 1 0 -3.419000 1.058219 -0.521325 6 1 0 -2.212558 1.128432 -1.875269 7 1 0 -3.433278 -1.063961 -0.490183 8 1 0 -2.208186 -1.203923 -1.824940 9 6 0 -1.333814 0.812704 1.429589 10 1 0 -0.417304 1.171508 1.964354 11 1 0 -2.231070 1.126625 2.031624 12 6 0 -1.385939 -0.776697 1.473842 13 1 0 -0.521809 -1.156030 2.075392 14 1 0 -2.331394 -1.011231 2.036869 15 1 0 -0.717602 -2.104418 -0.171669 16 1 0 -0.714212 2.112047 -0.238953 17 6 0 0.794272 -0.684949 -1.256861 18 1 0 0.319794 -1.365836 -1.959647 19 6 0 0.784554 0.668040 -1.253750 20 1 0 0.324681 1.365663 -1.955560 21 6 0 1.666149 1.135838 -0.145089 22 6 0 1.686777 -1.135783 -0.151739 23 8 0 2.205668 0.003718 0.498210 24 8 0 1.992192 2.224950 0.293483 25 8 0 2.034066 -2.219489 0.284245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1504937 0.7161394 0.5889389 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0885303044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.007257 0.004898 -0.000413 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.666303231657E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 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 -0.001741552 -0.000184408 -0.000404980 2 6 0.001993912 -0.001854980 -0.000751662 3 6 -0.002993608 -0.000754485 0.001165863 4 6 -0.002018143 0.000020158 -0.000042070 5 1 -0.000263890 -0.000013305 -0.000161090 6 1 0.000069656 0.000031437 0.000151537 7 1 -0.000227913 0.000378526 0.000078668 8 1 -0.000174576 -0.000477816 -0.000026195 9 6 0.000309611 0.000047424 -0.001172568 10 1 -0.000159327 0.000314678 0.000132659 11 1 -0.000234124 0.000403636 0.000110318 12 6 0.001050794 -0.000019743 0.000313511 13 1 -0.000030237 -0.000139271 0.000417869 14 1 0.000461076 -0.000758390 0.000067044 15 1 0.002345229 0.001884071 -0.001522982 16 1 0.000689622 0.000069191 -0.001126400 17 6 -0.001521543 0.002772226 0.001140413 18 1 -0.001143237 0.002235873 0.000123791 19 6 0.001714699 -0.008296625 0.002752002 20 1 -0.000575459 0.000820849 -0.000215852 21 6 0.001673901 0.000225987 -0.000300541 22 6 0.000553635 0.002968887 -0.001218695 23 8 -0.000078800 0.000325102 0.000092655 24 8 0.000147387 -0.000036420 0.000082389 25 8 0.000152887 0.000037399 0.000314316 ------------------------------------------------------------------- Cartesian Forces: Max 0.008296625 RMS 0.001441118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006762717 RMS 0.000807331 Search for a saddle point. Step number 39 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 28 33 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00847 0.00015 0.00149 0.00199 0.00535 Eigenvalues --- 0.00886 0.01288 0.01316 0.01604 0.01959 Eigenvalues --- 0.02166 0.02646 0.02863 0.02996 0.03377 Eigenvalues --- 0.03493 0.03566 0.03656 0.03692 0.03852 Eigenvalues --- 0.03890 0.03897 0.04138 0.04241 0.04398 Eigenvalues --- 0.04730 0.05110 0.05562 0.05596 0.06305 Eigenvalues --- 0.06804 0.06947 0.07240 0.08104 0.08358 Eigenvalues --- 0.08786 0.09316 0.10940 0.11723 0.14601 Eigenvalues --- 0.17506 0.18942 0.21513 0.26279 0.30599 Eigenvalues --- 0.30911 0.31951 0.32201 0.32298 0.32594 Eigenvalues --- 0.32747 0.33052 0.33567 0.33698 0.34286 Eigenvalues --- 0.34411 0.34909 0.38463 0.39552 0.41119 Eigenvalues --- 0.45504 0.46345 0.55321 0.57184 0.63573 Eigenvalues --- 1.07909 1.18936 1.43438 1.49559 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D49 1 0.53106 0.45763 -0.23616 0.20838 -0.20451 D50 D40 A18 D42 A12 1 -0.20250 0.19752 -0.19695 0.18255 -0.15727 RFO step: Lambda0=7.011936171D-05 Lambda=-7.52763957D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01811211 RMS(Int)= 0.00020738 Iteration 2 RMS(Cart)= 0.00022592 RMS(Int)= 0.00008354 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71505 0.00298 0.00000 0.00727 0.00723 2.72228 R2 3.00355 0.00165 0.00000 -0.00174 -0.00174 3.00181 R3 2.12549 0.00025 0.00000 0.00078 0.00078 2.12627 R4 2.11417 0.00010 0.00000 0.00030 0.00030 2.11447 R5 2.72101 0.00022 0.00000 -0.00322 -0.00314 2.71786 R6 2.07157 -0.00034 0.00000 -0.00077 -0.00077 2.07080 R7 5.02054 0.00204 0.00000 0.03107 0.03107 5.05161 R8 2.72021 0.00192 0.00000 0.00164 0.00168 2.72189 R9 2.71683 0.00092 0.00000 0.00878 0.00871 2.72555 R10 2.06812 0.00075 0.00000 0.00125 0.00125 2.06937 R11 5.13000 0.00089 0.00000 -0.05594 -0.05595 5.07405 R12 2.12532 0.00008 0.00000 0.00078 0.00078 2.12611 R13 2.11460 -0.00002 0.00000 -0.00009 -0.00009 2.11452 R14 2.11675 -0.00013 0.00000 -0.00042 -0.00042 2.11632 R15 2.12631 -0.00021 0.00000 -0.00006 -0.00006 2.12625 R16 3.00631 -0.00066 0.00000 -0.00916 -0.00914 2.99717 R17 2.11487 -0.00011 0.00000 0.00091 0.00091 2.11578 R18 2.12617 -0.00029 0.00000 -0.00044 -0.00044 2.12572 R19 2.05507 0.00179 0.00000 0.00463 0.00463 2.05970 R20 2.55685 0.00676 0.00000 0.01283 0.01282 2.56967 R21 2.81633 0.00199 0.00000 -0.00099 -0.00097 2.81536 R22 2.06205 -0.00051 0.00000 -0.00307 -0.00307 2.05899 R23 2.81891 0.00168 0.00000 -0.00210 -0.00211 2.81680 R24 2.66352 0.00132 0.00000 0.00144 0.00142 2.66494 R25 2.30269 0.00012 0.00000 0.00034 0.00034 2.30303 R26 2.66588 0.00069 0.00000 -0.00037 -0.00037 2.66552 R27 2.30292 0.00001 0.00000 0.00022 0.00022 2.30314 A1 1.95427 0.00055 0.00000 0.00566 0.00559 1.95986 A2 1.93515 -0.00012 0.00000 -0.00315 -0.00314 1.93200 A3 1.96165 -0.00011 0.00000 -0.00222 -0.00220 1.95945 A4 1.81145 -0.00034 0.00000 0.00262 0.00261 1.81406 A5 1.90968 -0.00012 0.00000 -0.00305 -0.00299 1.90669 A6 1.88461 0.00011 0.00000 0.00032 0.00031 1.88492 A7 2.08192 -0.00049 0.00000 -0.00300 -0.00301 2.07892 A8 2.10515 0.00079 0.00000 0.01354 0.01358 2.11873 A9 1.70759 0.00017 0.00000 -0.00233 -0.00242 1.70517 A10 2.09541 -0.00029 0.00000 -0.01042 -0.01045 2.08496 A11 1.91435 -0.00007 0.00000 -0.00583 -0.00581 1.90854 A12 1.04989 0.00021 0.00000 0.01491 0.01493 1.06482 A13 2.07037 -0.00037 0.00000 0.00163 0.00157 2.07193 A14 2.08629 0.00174 0.00000 0.03200 0.03185 2.11814 A15 1.68183 0.00095 0.00000 0.01234 0.01232 1.69415 A16 2.12370 -0.00136 0.00000 -0.03190 -0.03195 2.09174 A17 1.93522 -0.00062 0.00000 -0.01873 -0.01867 1.91655 A18 1.02412 0.00009 0.00000 0.03094 0.03072 1.05484 A19 1.95956 -0.00071 0.00000 -0.00089 -0.00088 1.95868 A20 1.80859 0.00003 0.00000 0.00400 0.00395 1.81254 A21 1.90924 0.00035 0.00000 -0.00025 -0.00020 1.90904 A22 1.93704 0.00010 0.00000 -0.00259 -0.00259 1.93444 A23 1.95479 0.00044 0.00000 0.00250 0.00250 1.95729 A24 1.88795 -0.00022 0.00000 -0.00281 -0.00280 1.88514 A25 1.95287 -0.00006 0.00000 0.00155 0.00152 1.95440 A26 1.93433 0.00031 0.00000 -0.00194 -0.00191 1.93242 A27 1.96471 -0.00002 0.00000 -0.00279 -0.00280 1.96191 A28 1.88353 0.00014 0.00000 0.00204 0.00204 1.88557 A29 1.91087 0.00004 0.00000 0.00066 0.00066 1.91153 A30 1.81082 -0.00042 0.00000 0.00059 0.00059 1.81141 A31 1.94704 0.00134 0.00000 0.01153 0.01136 1.95840 A32 1.96665 -0.00051 0.00000 -0.01004 -0.00997 1.95668 A33 1.93010 0.00010 0.00000 0.00272 0.00275 1.93285 A34 1.90529 -0.00031 0.00000 0.00176 0.00181 1.90710 A35 1.82318 -0.00106 0.00000 -0.00786 -0.00779 1.81539 A36 1.88515 0.00038 0.00000 0.00189 0.00186 1.88701 A37 1.39638 -0.00028 0.00000 -0.01193 -0.01204 1.38433 A38 1.80748 -0.00041 0.00000 0.01602 0.01594 1.82342 A39 1.60384 0.00054 0.00000 0.00354 0.00357 1.60740 A40 2.24521 0.00107 0.00000 0.01711 0.01712 2.26233 A41 2.15447 -0.00088 0.00000 -0.01994 -0.01993 2.13454 A42 1.88083 -0.00018 0.00000 0.00215 0.00209 1.88292 A43 1.83033 -0.00047 0.00000 -0.01436 -0.01438 1.81595 A44 1.38696 0.00030 0.00000 0.00393 0.00386 1.39083 A45 1.60534 0.00049 0.00000 0.00566 0.00557 1.61091 A46 2.26640 0.00012 0.00000 -0.01068 -0.01074 2.25566 A47 1.88710 -0.00115 0.00000 -0.00504 -0.00499 1.88211 A48 2.12538 0.00102 0.00000 0.01648 0.01646 2.14183 A49 1.88972 0.00007 0.00000 0.00258 0.00256 1.89228 A50 2.35453 0.00002 0.00000 -0.00071 -0.00070 2.35382 A51 2.03893 -0.00009 0.00000 -0.00187 -0.00186 2.03707 A52 1.89395 -0.00046 0.00000 -0.00170 -0.00168 1.89228 A53 2.35316 0.00031 0.00000 0.00127 0.00124 2.35440 A54 2.03605 0.00015 0.00000 0.00048 0.00046 2.03651 A55 1.87310 0.00172 0.00000 0.00206 0.00205 1.87516 D1 -0.80274 0.00023 0.00000 -0.00220 -0.00216 -0.80490 D2 2.29857 0.00023 0.00000 0.00124 0.00129 2.29986 D3 1.25399 0.00003 0.00000 -0.01239 -0.01233 1.24166 D4 1.21137 0.00007 0.00000 0.00254 0.00253 1.21390 D5 -1.97052 0.00007 0.00000 0.00599 0.00598 -1.96453 D6 -3.01509 -0.00013 0.00000 -0.00765 -0.00764 -3.02273 D7 -2.96063 0.00005 0.00000 -0.00081 -0.00080 -2.96143 D8 0.14067 0.00006 0.00000 0.00264 0.00265 0.14332 D9 -0.90390 -0.00014 0.00000 -0.01100 -0.01097 -0.91487 D10 0.00913 -0.00001 0.00000 0.00212 0.00214 0.01127 D11 2.10061 -0.00024 0.00000 0.00101 0.00100 2.10160 D12 -2.17226 -0.00033 0.00000 -0.00030 -0.00032 -2.17258 D13 -2.07912 0.00005 0.00000 0.00141 0.00143 -2.07768 D14 0.01236 -0.00018 0.00000 0.00029 0.00029 0.01265 D15 2.02268 -0.00027 0.00000 -0.00102 -0.00103 2.02165 D16 2.19595 0.00015 0.00000 0.00104 0.00107 2.19702 D17 -1.99575 -0.00008 0.00000 -0.00007 -0.00008 -1.99583 D18 0.01456 -0.00017 0.00000 -0.00138 -0.00139 0.01317 D19 2.93479 -0.00030 0.00000 0.00910 0.00907 2.94385 D20 -1.24518 0.00005 0.00000 0.01141 0.01138 -1.23381 D21 0.77406 -0.00028 0.00000 0.00916 0.00915 0.78321 D22 -0.16675 -0.00033 0.00000 0.00511 0.00512 -0.16162 D23 1.93647 0.00002 0.00000 0.00742 0.00743 1.94390 D24 -2.32747 -0.00031 0.00000 0.00517 0.00521 -2.32226 D25 0.98855 -0.00016 0.00000 0.01827 0.01827 1.00681 D26 3.09176 0.00019 0.00000 0.02058 0.02058 3.11234 D27 -1.17218 -0.00015 0.00000 0.01833 0.01835 -1.15383 D28 -1.12146 -0.00002 0.00000 -0.00713 -0.00710 -1.12856 D29 1.12454 0.00017 0.00000 -0.01706 -0.01706 1.10748 D30 -3.02983 0.00110 0.00000 -0.00167 -0.00164 -3.03147 D31 1.06031 -0.00052 0.00000 -0.01423 -0.01419 1.04612 D32 -2.97688 -0.00033 0.00000 -0.02416 -0.02415 -3.00102 D33 -0.84806 0.00059 0.00000 -0.00877 -0.00873 -0.85679 D34 3.05142 -0.00080 0.00000 -0.02157 -0.02154 3.02988 D35 -0.98577 -0.00061 0.00000 -0.03151 -0.03150 -1.01727 D36 1.14305 0.00031 0.00000 -0.01611 -0.01609 1.12696 D37 0.81869 -0.00073 0.00000 -0.01848 -0.01839 0.80030 D38 -1.19632 -0.00039 0.00000 -0.02126 -0.02111 -1.21743 D39 2.97481 -0.00048 0.00000 -0.01758 -0.01742 2.95739 D40 -2.24342 -0.00074 0.00000 -0.04114 -0.04155 -2.28498 D41 2.02476 -0.00039 0.00000 -0.04393 -0.04428 1.98048 D42 -0.08730 -0.00048 0.00000 -0.04024 -0.04059 -0.12789 D43 -1.24072 -0.00046 0.00000 -0.00480 -0.00473 -1.24545 D44 3.02746 -0.00012 0.00000 -0.00759 -0.00746 3.02000 D45 0.91540 -0.00021 0.00000 -0.00390 -0.00377 0.91163 D46 -0.84649 0.00002 0.00000 0.02360 0.02369 -0.82280 D47 -2.99687 -0.00021 0.00000 0.02003 0.02020 -2.97667 D48 1.17457 -0.00041 0.00000 0.02259 0.02272 1.19729 D49 2.21384 0.00017 0.00000 0.04986 0.04952 2.26335 D50 0.06346 -0.00006 0.00000 0.04629 0.04603 0.10949 D51 -2.04829 -0.00026 0.00000 0.04884 0.04855 -1.99974 D52 1.07472 0.00056 0.00000 0.02703 0.02705 1.10178 D53 -1.07565 0.00034 0.00000 0.02345 0.02356 -1.05209 D54 3.09578 0.00014 0.00000 0.02601 0.02609 3.12187 D55 -1.08012 -0.00107 0.00000 -0.03065 -0.03074 -1.11087 D56 1.14641 0.00000 0.00000 -0.01564 -0.01576 1.13064 D57 3.04503 -0.00009 0.00000 -0.01059 -0.01066 3.03437 D58 3.03978 -0.00091 0.00000 -0.03178 -0.03170 3.00808 D59 -1.01688 0.00016 0.00000 -0.01677 -0.01672 -1.03360 D60 0.88174 0.00007 0.00000 -0.01173 -0.01162 0.87013 D61 1.02910 0.00037 0.00000 -0.00761 -0.00755 1.02155 D62 -3.02755 0.00145 0.00000 0.00740 0.00743 -3.02013 D63 -1.12893 0.00135 0.00000 0.01244 0.01253 -1.11640 D64 0.05013 -0.00014 0.00000 -0.02085 -0.02092 0.02921 D65 2.23504 -0.00008 0.00000 -0.02436 -0.02440 2.21063 D66 -2.03542 -0.00032 0.00000 -0.02537 -0.02540 -2.06082 D67 -2.13371 -0.00007 0.00000 -0.02135 -0.02138 -2.15509 D68 0.05120 -0.00001 0.00000 -0.02485 -0.02486 0.02633 D69 2.06392 -0.00025 0.00000 -0.02587 -0.02586 2.03807 D70 2.14240 -0.00004 0.00000 -0.02427 -0.02431 2.11809 D71 -1.95588 0.00003 0.00000 -0.02778 -0.02779 -1.98367 D72 0.05684 -0.00022 0.00000 -0.02880 -0.02878 0.02806 D73 -0.01462 0.00053 0.00000 0.01419 0.01429 -0.00034 D74 -1.56071 0.00049 0.00000 0.02350 0.02348 -1.53723 D75 1.68099 0.00054 0.00000 0.01362 0.01371 1.69470 D76 1.52045 0.00007 0.00000 0.01502 0.01515 1.53561 D77 -0.02563 0.00003 0.00000 0.02433 0.02435 -0.00128 D78 -3.06711 0.00008 0.00000 0.01446 0.01458 -3.05254 D79 -1.69862 0.00014 0.00000 0.00415 0.00416 -1.69446 D80 3.03848 0.00010 0.00000 0.01345 0.01336 3.05184 D81 -0.00300 0.00015 0.00000 0.00358 0.00359 0.00059 D82 -1.83454 0.00007 0.00000 -0.01951 -0.01949 -1.85404 D83 1.29922 0.00031 0.00000 -0.01150 -0.01150 1.28771 D84 3.06519 -0.00004 0.00000 -0.00935 -0.00924 3.05595 D85 -0.08423 0.00021 0.00000 -0.00134 -0.00125 -0.08548 D86 -0.00389 -0.00021 0.00000 -0.00112 -0.00115 -0.00504 D87 3.12987 0.00004 0.00000 0.00688 0.00684 3.13671 D88 1.86509 -0.00052 0.00000 -0.01881 -0.01884 1.84625 D89 -1.27227 -0.00045 0.00000 -0.01727 -0.01729 -1.28956 D90 0.00894 -0.00004 0.00000 -0.00491 -0.00489 0.00405 D91 -3.12842 0.00002 0.00000 -0.00337 -0.00334 -3.13176 D92 -3.04228 0.00005 0.00000 -0.01208 -0.01211 -3.05440 D93 0.10354 0.00011 0.00000 -0.01054 -0.01056 0.09298 D94 -0.01117 -0.00011 0.00000 0.00405 0.00404 -0.00713 D95 3.12706 -0.00016 0.00000 0.00283 0.00281 3.12987 D96 0.00941 0.00019 0.00000 -0.00196 -0.00193 0.00749 D97 -3.12597 -0.00001 0.00000 -0.00832 -0.00827 -3.13423 Item Value Threshold Converged? Maximum Force 0.006763 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.104392 0.001800 NO RMS Displacement 0.018111 0.001200 NO Predicted change in Energy=-3.545727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.992934 -2.284453 -2.840437 2 6 0 3.421385 -2.328725 -3.021567 3 6 0 2.465097 0.173558 -3.093314 4 6 0 1.426997 -0.800582 -2.874125 5 1 0 1.467758 -2.794286 -3.694999 6 1 0 1.670344 -2.780743 -1.890892 7 1 0 0.698926 -0.809400 -3.731831 8 1 0 0.852663 -0.600828 -1.934817 9 6 0 4.018337 -1.546276 -4.070342 10 1 0 5.133873 -1.505910 -3.980060 11 1 0 3.765810 -1.974730 -5.079625 12 6 0 3.437685 -0.071552 -4.129757 13 1 0 4.284130 0.660486 -4.095000 14 1 0 2.961088 -0.007206 -5.146655 15 1 0 2.557304 1.060845 -2.458188 16 1 0 4.063099 -2.917895 -2.356810 17 6 0 3.630419 -0.037549 -0.683531 18 1 0 2.647598 0.339127 -0.400400 19 6 0 4.114876 -1.307705 -0.650370 20 1 0 3.621805 -2.225307 -0.330925 21 6 0 5.556297 -1.256558 -1.026575 22 6 0 4.744995 0.866938 -1.082528 23 8 0 5.904121 0.087005 -1.276761 24 8 0 6.440055 -2.085156 -1.159448 25 8 0 4.855933 2.066931 -1.264485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440569 0.000000 3 C 2.515691 2.679749 0.000000 4 C 1.588487 2.516851 1.440362 0.000000 5 H 1.125174 2.118234 3.188230 2.156467 0.000000 6 H 1.118930 2.132813 3.287148 2.224185 1.815497 7 H 2.155184 3.197593 2.119733 1.125088 2.128903 8 H 2.225973 3.281003 2.131134 1.118955 2.878861 9 C 2.481901 1.438231 2.514949 2.949922 2.864239 10 H 3.430797 2.127992 3.275561 3.932112 3.896354 11 H 2.872800 2.116493 3.201941 3.422411 2.805334 12 C 2.940507 2.514594 1.442297 2.480113 3.388644 13 H 3.936518 3.291196 2.132922 3.433434 4.475198 14 H 3.382575 3.180774 2.120117 2.854343 3.479246 15 H 3.414036 3.543052 1.095064 2.217094 4.192713 16 H 2.218271 1.095820 3.557124 3.420477 2.922640 17 C 3.518832 3.280183 2.685069 3.199373 4.620134 18 H 3.642188 3.819253 2.704164 2.984647 4.697306 19 C 3.202041 2.673199 3.299073 3.525188 4.299642 20 H 2.992385 2.700078 3.837098 3.648957 4.034929 21 C 4.128465 3.112457 3.983988 4.546699 5.118716 22 C 4.538210 3.965360 3.118008 4.123052 5.565056 23 O 4.833868 3.878670 3.890276 4.835703 5.816445 24 O 4.758396 3.555163 4.964063 5.451697 5.626333 25 O 5.441960 4.946419 3.556061 4.750913 6.404573 6 7 8 9 10 6 H 0.000000 7 H 2.866862 0.000000 8 H 2.328639 1.815598 0.000000 9 C 3.433218 3.417025 3.933933 0.000000 10 H 4.240973 4.496164 4.830212 1.119911 0.000000 11 H 3.899827 3.546874 4.501538 1.125164 1.816709 12 C 3.933920 2.864186 3.432234 1.586032 2.226398 13 H 4.850982 3.891805 4.246442 2.222847 2.329924 14 H 4.467496 2.786148 3.887640 2.155217 2.885836 15 H 3.983254 2.928063 2.437391 3.395694 3.942465 16 H 2.441550 4.201677 3.981680 2.195344 2.403165 17 C 3.581162 4.299015 3.098213 3.727899 3.909420 18 H 3.593073 4.026768 2.541602 4.347660 4.732831 19 C 3.111988 4.627355 3.576522 3.429643 3.487762 20 H 2.559337 4.702571 3.588809 3.821200 4.014981 21 C 4.262724 5.577850 4.835190 3.422540 2.993943 22 C 4.838647 5.118553 4.246290 3.908794 3.765279 23 O 5.150340 5.824514 5.140368 3.745382 3.230865 24 O 4.875346 6.419132 5.832956 3.824711 3.161881 25 O 5.834407 5.625103 4.857206 4.650771 4.496309 11 12 13 14 15 11 H 0.000000 12 C 2.152209 0.000000 13 H 2.860508 1.119624 0.000000 14 H 2.126786 1.124885 1.817204 0.000000 15 H 4.188930 2.202620 2.412752 2.920896 0.000000 16 H 2.896837 3.411181 3.984341 4.179686 4.255357 17 C 4.805897 3.451779 3.542981 4.513137 2.346796 18 H 5.338490 3.834188 4.053589 4.769189 2.182549 19 C 4.492780 3.754038 3.970882 4.820695 3.362181 20 H 4.757487 4.370777 4.789023 5.343012 4.056748 21 C 4.488745 3.939861 3.835193 5.027032 4.051398 22 C 5.001067 3.446075 3.054507 4.523669 2.591531 23 O 4.825443 3.774657 3.300867 4.862757 3.680396 24 O 4.746743 4.678843 4.561143 5.684972 5.163313 25 O 5.663805 3.846339 3.211988 4.792049 2.778638 16 17 18 19 20 16 H 0.000000 17 C 3.359087 0.000000 18 H 4.054550 1.089947 0.000000 19 C 2.346771 1.359813 2.219784 0.000000 20 H 2.186008 2.216008 2.744126 1.089568 0.000000 21 C 2.599848 2.304923 3.376216 1.490584 2.272590 22 C 4.051388 1.489824 2.267809 2.304969 3.374677 23 O 3.685823 2.353117 3.381792 2.353504 3.383838 24 O 2.788736 3.509024 4.564650 2.504007 2.940855 25 O 5.164325 2.503643 2.934058 3.509198 4.562665 21 22 23 24 25 21 C 0.000000 22 C 2.273890 0.000000 23 O 1.410225 1.410530 0.000000 24 O 1.218712 3.404997 2.240373 0.000000 25 O 3.404804 1.218769 2.240303 4.445256 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.382506 0.803302 -0.797460 2 6 0 -1.411352 1.342515 0.119790 3 6 0 -1.433532 -1.337141 0.122677 4 6 0 -2.389695 -0.785161 -0.802371 5 1 0 -3.426006 1.078069 -0.478668 6 1 0 -2.231058 1.174663 -1.842045 7 1 0 -3.439893 -1.050698 -0.498398 8 1 0 -2.227966 -1.153970 -1.846346 9 6 0 -1.325244 0.797530 1.447979 10 1 0 -0.411296 1.153371 1.988603 11 1 0 -2.225567 1.088590 2.056828 12 6 0 -1.361160 -0.788083 1.454412 13 1 0 -0.477475 -1.175366 2.022452 14 1 0 -2.289340 -1.037166 2.039054 15 1 0 -0.733233 -2.121910 -0.182092 16 1 0 -0.716499 2.133414 -0.184314 17 6 0 0.775859 -0.679390 -1.254114 18 1 0 0.302194 -1.371121 -1.950630 19 6 0 0.784519 0.680396 -1.253433 20 1 0 0.318152 1.372957 -1.953447 21 6 0 1.681992 1.130720 -0.151801 22 6 0 1.666175 -1.143115 -0.153263 23 8 0 2.204757 -0.010114 0.491588 24 8 0 2.031461 2.213877 0.283975 25 8 0 2.004739 -2.231296 0.278750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1512476 0.7168182 0.5884322 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0715918323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004442 -0.002239 0.003102 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.695602604713E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 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 0.000412546 -0.000198386 0.000063843 2 6 -0.000822517 -0.001634790 0.001293256 3 6 0.001177230 -0.001081825 -0.001673493 4 6 -0.000062061 0.000345173 0.000127806 5 1 -0.000016352 0.000125941 0.000049819 6 1 0.000190719 -0.000077460 0.000031518 7 1 0.000036866 0.000115637 0.000076491 8 1 -0.000004956 -0.000079638 0.000048743 9 6 0.000331896 0.001214652 -0.002020147 10 1 0.000050435 0.000219100 -0.000026868 11 1 0.000163829 -0.000070426 -0.000174538 12 6 -0.000754780 0.000602913 0.000985176 13 1 -0.000016724 -0.000099982 0.000048884 14 1 -0.000076386 0.000188270 0.000100794 15 1 -0.000255352 0.000279031 -0.000140089 16 1 -0.000517861 -0.000047858 0.000436440 17 6 -0.000899553 -0.001471700 0.000928266 18 1 -0.000000059 -0.000410219 -0.000039237 19 6 -0.002087371 0.001355817 0.000881019 20 1 0.000185889 -0.000261781 -0.000117058 21 6 0.001131332 -0.000129658 -0.000665405 22 6 0.001512150 0.001123051 -0.000286726 23 8 0.000160666 0.000003103 0.000035746 24 8 0.000123779 0.000003240 0.000102091 25 8 0.000036635 -0.000012205 -0.000066332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087371 RMS 0.000690096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002355138 RMS 0.000316294 Search for a saddle point. Step number 40 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 28 32 33 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00730 -0.00207 0.00034 0.00204 0.00524 Eigenvalues --- 0.00869 0.01275 0.01319 0.01560 0.01964 Eigenvalues --- 0.02164 0.02682 0.02803 0.03006 0.03379 Eigenvalues --- 0.03504 0.03573 0.03657 0.03682 0.03860 Eigenvalues --- 0.03891 0.03907 0.04198 0.04264 0.04370 Eigenvalues --- 0.04925 0.05110 0.05582 0.05598 0.06298 Eigenvalues --- 0.06818 0.06949 0.07244 0.08107 0.08361 Eigenvalues --- 0.08801 0.09323 0.10941 0.11715 0.14678 Eigenvalues --- 0.17515 0.18947 0.21516 0.26304 0.30645 Eigenvalues --- 0.30980 0.31956 0.32202 0.32298 0.32595 Eigenvalues --- 0.32747 0.33112 0.33580 0.33700 0.34294 Eigenvalues --- 0.34413 0.34917 0.38654 0.39599 0.41123 Eigenvalues --- 0.45512 0.46355 0.55330 0.57194 0.63607 Eigenvalues --- 1.07913 1.18905 1.43440 1.49530 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 D40 1 0.51661 0.44710 -0.23454 0.22555 0.21594 A18 D49 D50 D42 D23 1 -0.20399 -0.20223 -0.20039 0.19990 0.16828 RFO step: Lambda0=1.345286818D-05 Lambda=-2.11422943D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07408789 RMS(Int)= 0.00224194 Iteration 2 RMS(Cart)= 0.00301911 RMS(Int)= 0.00072770 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00072769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72228 -0.00063 0.00000 -0.00339 -0.00369 2.71859 R2 3.00181 0.00014 0.00000 -0.00306 -0.00338 2.99842 R3 2.12627 -0.00009 0.00000 -0.00086 -0.00086 2.12541 R4 2.11447 0.00001 0.00000 0.00081 0.00081 2.11528 R5 2.71786 0.00236 0.00000 0.02156 0.02113 2.73899 R6 2.07080 -0.00001 0.00000 -0.00077 -0.00077 2.07003 R7 5.05161 0.00023 0.00000 0.02335 0.02244 5.07405 R8 2.72189 -0.00003 0.00000 0.00067 0.00073 2.72262 R9 2.72555 -0.00125 0.00000 -0.01263 -0.01213 2.71342 R10 2.06937 0.00012 0.00000 0.00479 0.00479 2.07416 R11 5.07405 0.00062 0.00000 -0.03103 -0.03003 5.04402 R12 2.12611 -0.00008 0.00000 -0.00106 -0.00106 2.12505 R13 2.11452 0.00003 0.00000 0.00100 0.00100 2.11552 R14 2.11632 0.00006 0.00000 -0.00245 -0.00245 2.11388 R15 2.12625 0.00015 0.00000 0.00020 0.00020 2.12645 R16 2.99717 0.00001 0.00000 -0.00175 -0.00160 2.99557 R17 2.11578 -0.00008 0.00000 0.00200 0.00200 2.11778 R18 2.12572 -0.00005 0.00000 0.00025 0.00025 2.12597 R19 2.05970 -0.00015 0.00000 -0.00192 -0.00192 2.05778 R20 2.56967 -0.00091 0.00000 -0.01332 -0.01297 2.55671 R21 2.81536 0.00194 0.00000 0.00667 0.00673 2.82209 R22 2.05899 0.00010 0.00000 0.00055 0.00055 2.05954 R23 2.81680 0.00147 0.00000 0.00538 0.00542 2.82222 R24 2.66494 0.00005 0.00000 0.00023 0.00010 2.66504 R25 2.30303 0.00008 0.00000 -0.00043 -0.00043 2.30260 R26 2.66552 0.00004 0.00000 -0.00145 -0.00156 2.66395 R27 2.30314 0.00000 0.00000 -0.00083 -0.00083 2.30231 A1 1.95986 -0.00010 0.00000 -0.00445 -0.00597 1.95389 A2 1.93200 0.00017 0.00000 0.00400 0.00417 1.93617 A3 1.95945 -0.00019 0.00000 -0.00423 -0.00357 1.95589 A4 1.81406 -0.00009 0.00000 0.00168 0.00258 1.81664 A5 1.90669 0.00021 0.00000 0.00383 0.00389 1.91058 A6 1.88492 0.00002 0.00000 -0.00020 -0.00044 1.88448 A7 2.07892 -0.00012 0.00000 -0.00445 -0.00307 2.07584 A8 2.11873 -0.00029 0.00000 -0.01432 -0.01448 2.10425 A9 1.70517 -0.00012 0.00000 -0.08315 -0.08271 1.62247 A10 2.08496 0.00040 0.00000 0.01878 0.01756 2.10252 A11 1.90854 0.00004 0.00000 0.07874 0.07697 1.98552 A12 1.06482 -0.00004 0.00000 0.01134 0.01208 1.07690 A13 2.07193 0.00036 0.00000 0.02455 0.02455 2.09649 A14 2.11814 -0.00028 0.00000 -0.01459 -0.01471 2.10343 A15 1.69415 -0.00043 0.00000 -0.01488 -0.01476 1.67939 A16 2.09174 -0.00007 0.00000 -0.00887 -0.00899 2.08276 A17 1.91655 0.00037 0.00000 -0.00099 -0.00179 1.91476 A18 1.05484 0.00006 0.00000 0.02470 0.02526 1.08010 A19 1.95868 0.00010 0.00000 0.00254 0.00133 1.96001 A20 1.81254 0.00009 0.00000 0.00791 0.00845 1.82099 A21 1.90904 -0.00014 0.00000 -0.00695 -0.00671 1.90233 A22 1.93444 -0.00014 0.00000 0.00059 0.00104 1.93548 A23 1.95729 0.00008 0.00000 -0.00267 -0.00250 1.95478 A24 1.88514 0.00001 0.00000 -0.00086 -0.00103 1.88412 A25 1.95440 0.00026 0.00000 0.00799 0.00940 1.96380 A26 1.93242 0.00014 0.00000 -0.00659 -0.00614 1.92627 A27 1.96191 -0.00046 0.00000 -0.00487 -0.00836 1.95355 A28 1.88557 -0.00012 0.00000 0.00029 -0.00021 1.88536 A29 1.91153 -0.00009 0.00000 -0.00845 -0.00771 1.90382 A30 1.81141 0.00027 0.00000 0.01184 0.01336 1.82477 A31 1.95840 0.00024 0.00000 0.00214 -0.00023 1.95817 A32 1.95668 -0.00006 0.00000 -0.00533 -0.00502 1.95167 A33 1.93285 -0.00016 0.00000 0.00022 0.00116 1.93401 A34 1.90710 -0.00008 0.00000 0.00207 0.00289 1.90999 A35 1.81539 0.00002 0.00000 0.00626 0.00697 1.82236 A36 1.88701 0.00004 0.00000 -0.00474 -0.00512 1.88190 A37 1.38433 0.00000 0.00000 -0.03108 -0.03058 1.35375 A38 1.82342 0.00007 0.00000 0.00197 0.00022 1.82364 A39 1.60740 0.00003 0.00000 0.04900 0.04933 1.65673 A40 2.26233 -0.00020 0.00000 -0.01802 -0.01802 2.24432 A41 2.13454 0.00022 0.00000 0.01597 0.01617 2.15071 A42 1.88292 -0.00003 0.00000 0.00111 0.00086 1.88378 A43 1.81595 0.00005 0.00000 -0.00074 -0.00323 1.81272 A44 1.39083 -0.00015 0.00000 -0.01707 -0.01603 1.37479 A45 1.61091 0.00005 0.00000 -0.00517 -0.00414 1.60677 A46 2.25566 0.00019 0.00000 0.01919 0.01921 2.27487 A47 1.88211 0.00000 0.00000 0.00163 0.00153 1.88364 A48 2.14183 -0.00018 0.00000 -0.01881 -0.01898 2.12286 A49 1.89228 0.00012 0.00000 -0.00107 -0.00099 1.89129 A50 2.35382 0.00000 0.00000 0.00061 0.00053 2.35435 A51 2.03707 -0.00013 0.00000 0.00052 0.00044 2.03751 A52 1.89228 -0.00007 0.00000 -0.00092 -0.00078 1.89149 A53 2.35440 0.00009 0.00000 -0.00028 -0.00035 2.35405 A54 2.03651 -0.00003 0.00000 0.00119 0.00111 2.03762 A55 1.87516 -0.00002 0.00000 -0.00080 -0.00086 1.87430 D1 -0.80490 0.00013 0.00000 0.02014 0.01986 -0.78504 D2 2.29986 -0.00002 0.00000 0.02109 0.02062 2.32048 D3 1.24166 0.00004 0.00000 0.05683 0.05576 1.29742 D4 1.21390 0.00006 0.00000 0.02204 0.02203 1.23593 D5 -1.96453 -0.00008 0.00000 0.02298 0.02279 -1.94174 D6 -3.02273 -0.00002 0.00000 0.05873 0.05793 -2.96480 D7 -2.96143 0.00008 0.00000 0.02170 0.02195 -2.93948 D8 0.14332 -0.00007 0.00000 0.02265 0.02271 0.16603 D9 -0.91487 -0.00001 0.00000 0.05840 0.05784 -0.85703 D10 0.01127 0.00016 0.00000 -0.05121 -0.05157 -0.04030 D11 2.10160 0.00010 0.00000 -0.04435 -0.04441 2.05720 D12 -2.17258 0.00010 0.00000 -0.04438 -0.04430 -2.21688 D13 -2.07768 0.00007 0.00000 -0.05473 -0.05504 -2.13272 D14 0.01265 0.00001 0.00000 -0.04787 -0.04788 -0.03523 D15 2.02165 0.00000 0.00000 -0.04790 -0.04777 1.97389 D16 2.19702 -0.00001 0.00000 -0.05702 -0.05756 2.13946 D17 -1.99583 -0.00006 0.00000 -0.05016 -0.05040 -2.04623 D18 0.01317 -0.00007 0.00000 -0.05020 -0.05029 -0.03711 D19 2.94385 -0.00022 0.00000 0.06561 0.06512 3.00898 D20 -1.23381 -0.00009 0.00000 0.06684 0.06695 -1.16686 D21 0.78321 0.00005 0.00000 0.07437 0.07452 0.85774 D22 -0.16162 -0.00006 0.00000 0.06538 0.06505 -0.09657 D23 1.94390 0.00006 0.00000 0.06661 0.06688 2.01078 D24 -2.32226 0.00020 0.00000 0.07414 0.07445 -2.24781 D25 1.00681 -0.00003 0.00000 0.11772 0.11840 1.12521 D26 3.11234 0.00010 0.00000 0.11895 0.12022 -3.05062 D27 -1.15383 0.00024 0.00000 0.12649 0.12780 -1.02603 D28 -1.12856 -0.00011 0.00000 -0.10835 -0.10777 -1.23632 D29 1.10748 0.00005 0.00000 -0.09152 -0.09047 1.01701 D30 -3.03147 -0.00013 0.00000 -0.10851 -0.10780 -3.13927 D31 1.04612 -0.00030 0.00000 -0.12462 -0.12672 0.91940 D32 -3.00102 -0.00013 0.00000 -0.10779 -0.10943 -3.11045 D33 -0.85679 -0.00031 0.00000 -0.12478 -0.12676 -0.98355 D34 3.02988 0.00014 0.00000 -0.13691 -0.13673 2.89315 D35 -1.01727 0.00031 0.00000 -0.12007 -0.11943 -1.13670 D36 1.12696 0.00013 0.00000 -0.13706 -0.13676 0.99020 D37 0.80030 0.00022 0.00000 0.00974 0.00958 0.80988 D38 -1.21743 0.00013 0.00000 -0.00206 -0.00245 -1.21988 D39 2.95739 0.00016 0.00000 0.00046 -0.00015 2.95724 D40 -2.28498 0.00004 0.00000 -0.01240 -0.01209 -2.29707 D41 1.98048 -0.00005 0.00000 -0.02419 -0.02412 1.95636 D42 -0.12789 -0.00001 0.00000 -0.02167 -0.02182 -0.14971 D43 -1.24545 -0.00009 0.00000 0.01071 0.01169 -1.23376 D44 3.02000 -0.00018 0.00000 -0.00108 -0.00034 3.01966 D45 0.91163 -0.00015 0.00000 0.00144 0.00196 0.91360 D46 -0.82280 0.00003 0.00000 0.08571 0.08582 -0.73698 D47 -2.97667 0.00000 0.00000 0.08539 0.08598 -2.89069 D48 1.19729 0.00010 0.00000 0.09495 0.09510 1.29239 D49 2.26335 0.00019 0.00000 0.10728 0.10703 2.37038 D50 0.10949 0.00017 0.00000 0.10697 0.10719 0.21667 D51 -1.99974 0.00027 0.00000 0.11653 0.11631 -1.88344 D52 1.10178 -0.00004 0.00000 0.08032 0.07992 1.18170 D53 -1.05209 -0.00007 0.00000 0.08000 0.08008 -0.97200 D54 3.12187 0.00003 0.00000 0.08956 0.08920 -3.07211 D55 -1.11087 0.00026 0.00000 -0.04873 -0.04884 -1.15971 D56 1.13064 0.00005 0.00000 -0.07301 -0.07264 1.05800 D57 3.03437 0.00003 0.00000 -0.05760 -0.05712 2.97725 D58 3.00808 -0.00008 0.00000 -0.06846 -0.06830 2.93978 D59 -1.03360 -0.00028 0.00000 -0.09274 -0.09210 -1.12570 D60 0.87013 -0.00030 0.00000 -0.07732 -0.07658 0.79355 D61 1.02155 0.00016 0.00000 -0.06218 -0.06256 0.95899 D62 -3.02013 -0.00004 0.00000 -0.08646 -0.08636 -3.10648 D63 -1.11640 -0.00006 0.00000 -0.07104 -0.07084 -1.18724 D64 0.02921 -0.00006 0.00000 -0.12008 -0.11930 -0.09010 D65 2.21063 -0.00004 0.00000 -0.12391 -0.12381 2.08682 D66 -2.06082 -0.00001 0.00000 -0.12528 -0.12487 -2.18569 D67 -2.15509 -0.00001 0.00000 -0.12058 -0.11975 -2.27484 D68 0.02633 0.00002 0.00000 -0.12441 -0.12426 -0.09793 D69 2.03807 0.00005 0.00000 -0.12579 -0.12532 1.91275 D70 2.11809 0.00003 0.00000 -0.12322 -0.12285 1.99523 D71 -1.98367 0.00006 0.00000 -0.12706 -0.12736 -2.11104 D72 0.02806 0.00009 0.00000 -0.12843 -0.12842 -0.10036 D73 -0.00034 -0.00011 0.00000 0.07880 0.07822 0.07788 D74 -1.53723 0.00000 0.00000 0.09748 0.09795 -1.43928 D75 1.69470 -0.00004 0.00000 0.07338 0.07301 1.76771 D76 1.53561 -0.00011 0.00000 0.03531 0.03462 1.57023 D77 -0.00128 0.00001 0.00000 0.05399 0.05435 0.05307 D78 -3.05254 -0.00004 0.00000 0.02989 0.02941 -3.02313 D79 -1.69446 -0.00016 0.00000 0.02422 0.02383 -1.67063 D80 3.05184 -0.00004 0.00000 0.04290 0.04355 3.09539 D81 0.00059 -0.00009 0.00000 0.01880 0.01861 0.01920 D82 -1.85404 -0.00001 0.00000 -0.03736 -0.03617 -1.89021 D83 1.28771 -0.00005 0.00000 -0.04548 -0.04449 1.24323 D84 3.05595 0.00000 0.00000 -0.03029 -0.03042 3.02553 D85 -0.08548 -0.00005 0.00000 -0.03842 -0.03873 -0.12422 D86 -0.00504 0.00007 0.00000 -0.01817 -0.01829 -0.02332 D87 3.13671 0.00002 0.00000 -0.02630 -0.02660 3.11011 D88 1.84625 0.00015 0.00000 -0.01583 -0.01774 1.82850 D89 -1.28956 0.00002 0.00000 -0.03115 -0.03282 -1.32238 D90 0.00405 0.00008 0.00000 -0.01348 -0.01309 -0.00904 D91 -3.13176 -0.00005 0.00000 -0.02880 -0.02817 3.12326 D92 -3.05440 0.00001 0.00000 -0.03797 -0.03770 -3.09210 D93 0.09298 -0.00012 0.00000 -0.05329 -0.05278 0.04020 D94 -0.00713 -0.00004 0.00000 0.00187 0.00139 -0.00574 D95 3.12987 0.00007 0.00000 0.01403 0.01335 -3.13996 D96 0.00749 -0.00002 0.00000 0.00940 0.00972 0.01720 D97 -3.13423 0.00002 0.00000 0.01584 0.01632 -3.11792 Item Value Threshold Converged? Maximum Force 0.002355 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.377709 0.001800 NO RMS Displacement 0.074133 0.001200 NO Predicted change in Energy=-8.549484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054168 -2.301724 -2.800253 2 6 0 3.469829 -2.305908 -3.056180 3 6 0 2.450523 0.163108 -3.109740 4 6 0 1.444341 -0.838265 -2.863546 5 1 0 1.499414 -2.864295 -3.600724 6 1 0 1.803820 -2.767862 -1.813847 7 1 0 0.705377 -0.880933 -3.710113 8 1 0 0.876489 -0.638996 -1.919576 9 6 0 3.985240 -1.520794 -4.160147 10 1 0 5.103303 -1.491754 -4.179936 11 1 0 3.630539 -1.943744 -5.140723 12 6 0 3.428555 -0.036682 -4.141866 13 1 0 4.284053 0.681349 -4.049749 14 1 0 2.969859 0.102906 -5.159596 15 1 0 2.498314 1.068945 -2.491757 16 1 0 4.151621 -2.865786 -2.406857 17 6 0 3.619934 -0.007271 -0.716424 18 1 0 2.638577 0.395079 -0.469795 19 6 0 4.050476 -1.287639 -0.640481 20 1 0 3.515938 -2.196523 -0.364806 21 6 0 5.515806 -1.297686 -0.928758 22 6 0 4.787070 0.849335 -1.082780 23 8 0 5.926539 0.026155 -1.188827 24 8 0 6.377409 -2.158062 -0.974552 25 8 0 4.946334 2.037073 -1.302408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438615 0.000000 3 C 2.515606 2.671683 0.000000 4 C 1.586697 2.508722 1.440750 0.000000 5 H 1.124718 2.119166 3.211050 2.156678 0.000000 6 H 1.119356 2.128939 3.269274 2.225857 1.815184 7 H 2.160030 3.178109 2.120378 1.124528 2.139202 8 H 2.219726 3.285707 2.130127 1.119483 2.857665 9 C 2.487610 1.449412 2.508832 2.933119 2.880501 10 H 3.443371 2.143341 3.304713 3.943086 3.899663 11 H 2.844449 2.121865 3.155337 3.344709 2.785804 12 C 2.969727 2.515910 1.435879 2.492738 3.465517 13 H 3.928403 3.251745 2.124623 3.432239 4.530720 14 H 3.491022 3.236776 2.115478 2.912877 3.660133 15 H 3.413773 3.556971 1.097601 2.210551 4.206897 16 H 2.207315 1.095410 3.544288 3.413029 2.908527 17 C 3.472533 3.283401 2.669179 3.167632 4.580217 18 H 3.611830 3.830887 2.656780 2.945739 4.660893 19 C 3.110985 2.685074 3.280512 3.454836 4.213882 20 H 2.842401 2.693990 3.773278 3.518534 3.870847 21 C 4.061222 3.119047 4.035661 4.531148 5.071989 22 C 4.510836 3.947783 3.168427 4.146439 5.562354 23 O 4.796975 3.867937 3.973833 4.862304 5.811315 24 O 4.695129 3.578974 5.036595 5.444752 5.584835 25 O 5.425249 4.910933 3.606559 4.792564 6.417704 6 7 8 9 10 6 H 0.000000 7 H 2.891869 0.000000 8 H 2.324477 1.814892 0.000000 9 C 3.437863 3.371862 3.932182 0.000000 10 H 4.255986 4.464929 4.868508 1.118615 0.000000 11 H 3.883835 3.425315 4.434291 1.125268 1.815610 12 C 3.939389 2.883551 3.437207 1.585187 2.218888 13 H 4.800820 3.919566 4.229945 2.225064 2.326047 14 H 4.560154 2.863008 3.928148 2.160162 2.838003 15 H 3.957648 2.915654 2.423792 3.420704 4.024064 16 H 2.423514 4.185059 3.990304 2.216013 2.436692 17 C 3.481878 4.268501 3.061559 3.779343 4.049690 18 H 3.536593 3.983105 2.505220 4.370671 4.837371 19 C 2.935185 4.558260 3.482960 3.527983 3.698358 20 H 2.314627 4.563015 3.436552 3.883486 4.191854 21 C 4.089455 5.572239 4.789453 3.582497 3.282983 22 C 4.745351 5.153341 4.267083 3.966186 3.895263 23 O 5.019362 5.868579 5.145816 3.871747 3.453765 24 O 4.689775 6.425442 5.784527 4.034427 3.513089 25 O 5.764058 5.683090 4.909774 4.663560 4.556032 11 12 13 14 15 11 H 0.000000 12 C 2.162266 0.000000 13 H 2.916919 1.120683 0.000000 14 H 2.150728 1.125016 1.814790 0.000000 15 H 4.168363 2.193313 2.401340 2.876274 0.000000 16 H 2.931844 3.396602 3.911368 4.217496 4.268810 17 C 4.829541 3.430911 3.467897 4.491828 2.359678 18 H 5.317109 3.780819 3.950394 4.710557 2.135907 19 C 4.567165 3.769798 3.943930 4.850130 3.374895 20 H 4.783974 4.351865 4.738244 5.345614 4.027748 21 C 4.659642 4.033710 3.895431 5.132592 4.141155 22 C 5.060213 3.462456 3.013993 4.525467 2.696636 23 O 4.976906 3.868373 3.363319 4.951248 3.812841 24 O 4.994818 4.819531 4.679876 5.851323 5.269048 25 O 5.684266 3.829705 3.134404 4.746089 2.888706 16 17 18 19 20 16 H 0.000000 17 C 3.363237 0.000000 18 H 4.083473 1.088932 0.000000 19 C 2.370835 1.352952 2.203210 0.000000 20 H 2.240977 2.219747 2.738099 1.089861 0.000000 21 C 2.550434 2.303170 3.369652 1.493452 2.263940 22 C 3.994884 1.493384 2.279939 2.303228 3.377649 23 O 3.605169 2.354720 3.385824 2.355069 3.380873 24 O 2.739800 3.506594 4.555456 2.506763 2.925968 25 O 5.088163 2.506403 2.952140 3.506340 4.566012 21 22 23 24 25 21 C 0.000000 22 C 2.272550 0.000000 23 O 1.410281 1.409703 0.000000 24 O 1.218484 3.403723 2.240536 0.000000 25 O 3.403606 1.218328 2.239977 4.444618 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.288005 0.936192 -0.779413 2 6 0 -1.375428 1.335010 0.258739 3 6 0 -1.493608 -1.321125 -0.003701 4 6 0 -2.381141 -0.642118 -0.913094 5 1 0 -3.339018 1.252611 -0.533970 6 1 0 -2.016556 1.379195 -1.770887 7 1 0 -3.454899 -0.878645 -0.677163 8 1 0 -2.190497 -0.929480 -1.978138 9 6 0 -1.429293 0.656686 1.538494 10 1 0 -0.590798 0.954050 2.216579 11 1 0 -2.398546 0.885306 2.062432 12 6 0 -1.428006 -0.919882 1.373415 13 1 0 -0.530295 -1.348133 1.889793 14 1 0 -2.342466 -1.260795 1.933061 15 1 0 -0.838660 -2.126186 -0.360979 16 1 0 -0.628827 2.115151 0.074648 17 6 0 0.768797 -0.643496 -1.247428 18 1 0 0.287783 -1.295877 -1.974612 19 6 0 0.784969 0.708773 -1.207593 20 1 0 0.295880 1.439444 -1.851570 21 6 0 1.714037 1.125339 -0.115025 22 6 0 1.665895 -1.146162 -0.164498 23 8 0 2.233740 -0.036080 0.493174 24 8 0 2.098246 2.194122 0.326324 25 8 0 1.982715 -2.248284 0.246931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1474781 0.7082864 0.5840576 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.2597400015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 -0.029560 0.007786 0.007403 Ang= -3.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.646118870787E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 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 -0.001150237 0.000827415 -0.000898439 2 6 0.004053933 0.001710527 -0.005968680 3 6 -0.004466175 0.003459198 0.004428762 4 6 0.000150412 0.000504329 -0.000177949 5 1 -0.000278535 0.000115471 -0.000185562 6 1 -0.000398083 -0.000211350 -0.000178916 7 1 0.000234469 -0.000403736 -0.000337128 8 1 -0.000219176 0.000330105 -0.000180721 9 6 -0.003319864 -0.003281365 0.005574540 10 1 -0.000076938 -0.000312934 0.000593707 11 1 -0.000204445 0.000368937 0.000446198 12 6 0.002940131 -0.002948699 -0.002691755 13 1 -0.000140710 0.000218022 -0.000159742 14 1 0.000325584 -0.000855878 -0.000413789 15 1 0.000587393 -0.000764072 -0.000130673 16 1 0.001282807 0.000874073 -0.000708324 17 6 -0.002548020 0.005036262 0.000888617 18 1 -0.000338018 0.001689106 -0.000428084 19 6 0.004519202 -0.007698447 -0.000780243 20 1 -0.000500834 0.000601068 0.001093424 21 6 0.000496595 0.000348211 0.000113612 22 6 -0.000779292 0.000332725 0.000450318 23 8 -0.000146064 -0.000136275 -0.000166265 24 8 0.000022392 -0.000189736 -0.000269177 25 8 -0.000046528 0.000387041 0.000086270 ------------------------------------------------------------------- Cartesian Forces: Max 0.007698447 RMS 0.002043851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007687446 RMS 0.001000736 Search for a saddle point. Step number 41 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00729 -0.00041 0.00129 0.00226 0.00526 Eigenvalues --- 0.00876 0.01274 0.01318 0.01572 0.01966 Eigenvalues --- 0.02162 0.02674 0.02818 0.02996 0.03380 Eigenvalues --- 0.03507 0.03574 0.03657 0.03679 0.03859 Eigenvalues --- 0.03894 0.03914 0.04186 0.04262 0.04398 Eigenvalues --- 0.04953 0.05110 0.05589 0.05592 0.06298 Eigenvalues --- 0.06824 0.06950 0.07244 0.08110 0.08363 Eigenvalues --- 0.08809 0.09313 0.10924 0.11703 0.14671 Eigenvalues --- 0.17497 0.18953 0.21517 0.26327 0.30679 Eigenvalues --- 0.31017 0.31952 0.32201 0.32298 0.32595 Eigenvalues --- 0.32747 0.33142 0.33588 0.33702 0.34296 Eigenvalues --- 0.34410 0.34915 0.38763 0.39642 0.41130 Eigenvalues --- 0.45487 0.46373 0.55323 0.57223 0.63610 Eigenvalues --- 1.07915 1.18905 1.43440 1.49528 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D51 D40 1 0.51066 0.45093 0.22270 -0.21815 0.21417 A18 D42 D49 D50 D23 1 -0.20090 0.19716 -0.18718 -0.18554 0.17993 RFO step: Lambda0=4.966822209D-05 Lambda=-1.06518708D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08954314 RMS(Int)= 0.00333210 Iteration 2 RMS(Cart)= 0.00432062 RMS(Int)= 0.00079273 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00079271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71859 0.00242 0.00000 0.00862 0.00879 2.72738 R2 2.99842 0.00091 0.00000 -0.00110 -0.00124 2.99718 R3 2.12541 0.00021 0.00000 0.00161 0.00161 2.12702 R4 2.11528 0.00002 0.00000 -0.00028 -0.00028 2.11500 R5 2.73899 -0.00769 0.00000 -0.01607 -0.01610 2.72289 R6 2.07003 -0.00007 0.00000 -0.00245 -0.00245 2.06758 R7 5.07405 0.00110 0.00000 -0.05731 -0.05736 5.01669 R8 2.72262 -0.00065 0.00000 -0.00239 -0.00260 2.72003 R9 2.71342 0.00389 0.00000 0.02259 0.02290 2.73632 R10 2.07416 -0.00068 0.00000 -0.00474 -0.00474 2.06942 R11 5.04402 0.00001 0.00000 -0.08119 -0.08122 4.96280 R12 2.12505 0.00012 0.00000 0.00230 0.00230 2.12735 R13 2.11552 0.00002 0.00000 -0.00112 -0.00112 2.11439 R14 2.11388 -0.00010 0.00000 0.00046 0.00046 2.11433 R15 2.12645 -0.00046 0.00000 0.00132 0.00132 2.12777 R16 2.99557 -0.00100 0.00000 -0.01059 -0.01039 2.98518 R17 2.11778 0.00002 0.00000 0.00090 0.00090 2.11869 R18 2.12597 0.00014 0.00000 0.00028 0.00028 2.12625 R19 2.05778 0.00083 0.00000 0.00037 0.00037 2.05815 R20 2.55671 0.00684 0.00000 0.02842 0.02832 2.58503 R21 2.82209 -0.00065 0.00000 -0.00606 -0.00615 2.81594 R22 2.05954 0.00002 0.00000 0.00039 0.00039 2.05992 R23 2.82222 0.00003 0.00000 -0.00695 -0.00680 2.81541 R24 2.66504 0.00073 0.00000 -0.00106 -0.00106 2.66399 R25 2.30260 0.00016 0.00000 0.00090 0.00090 2.30350 R26 2.66395 0.00094 0.00000 -0.00073 -0.00088 2.66307 R27 2.30231 0.00036 0.00000 0.00166 0.00166 2.30396 A1 1.95389 0.00056 0.00000 0.00621 0.00429 1.95818 A2 1.93617 -0.00031 0.00000 -0.00352 -0.00317 1.93300 A3 1.95589 0.00031 0.00000 0.00163 0.00225 1.95814 A4 1.81664 -0.00017 0.00000 -0.00657 -0.00567 1.81098 A5 1.91058 -0.00043 0.00000 0.00640 0.00671 1.91729 A6 1.88448 -0.00003 0.00000 -0.00502 -0.00530 1.87918 A7 2.07584 -0.00068 0.00000 -0.02107 -0.02149 2.05435 A8 2.10425 0.00135 0.00000 0.03222 0.03223 2.13648 A9 1.62247 0.00044 0.00000 0.01501 0.01512 1.63758 A10 2.10252 -0.00067 0.00000 -0.01051 -0.01028 2.09224 A11 1.98552 0.00017 0.00000 -0.00634 -0.00756 1.97796 A12 1.07690 -0.00002 0.00000 0.02103 0.02152 1.09842 A13 2.09649 -0.00175 0.00000 -0.01696 -0.01737 2.07912 A14 2.10343 0.00121 0.00000 0.01548 0.01515 2.11858 A15 1.67939 0.00159 0.00000 0.03446 0.03395 1.71334 A16 2.08276 0.00053 0.00000 0.00198 0.00259 2.08535 A17 1.91476 -0.00099 0.00000 -0.03577 -0.03619 1.87857 A18 1.08010 -0.00017 0.00000 0.02178 0.02253 1.10264 A19 1.96001 -0.00026 0.00000 0.00309 0.00059 1.96059 A20 1.82099 -0.00060 0.00000 -0.00736 -0.00666 1.81433 A21 1.90233 0.00074 0.00000 0.00513 0.00596 1.90829 A22 1.93548 0.00035 0.00000 -0.00872 -0.00805 1.92743 A23 1.95478 -0.00026 0.00000 0.00517 0.00577 1.96055 A24 1.88412 0.00002 0.00000 0.00195 0.00161 1.88573 A25 1.96380 -0.00117 0.00000 0.00358 0.00440 1.96820 A26 1.92627 -0.00026 0.00000 -0.00506 -0.00390 1.92237 A27 1.95355 0.00204 0.00000 0.00143 -0.00228 1.95127 A28 1.88536 0.00054 0.00000 0.00206 0.00151 1.88687 A29 1.90382 -0.00022 0.00000 0.00035 0.00169 1.90552 A30 1.82477 -0.00094 0.00000 -0.00278 -0.00176 1.82301 A31 1.95817 -0.00014 0.00000 0.00750 0.00452 1.96269 A32 1.95167 0.00000 0.00000 -0.01388 -0.01275 1.93892 A33 1.93401 0.00051 0.00000 0.00542 0.00585 1.93987 A34 1.90999 0.00007 0.00000 0.01471 0.01521 1.92519 A35 1.82236 -0.00045 0.00000 -0.01029 -0.00883 1.81353 A36 1.88190 -0.00002 0.00000 -0.00329 -0.00372 1.87818 A37 1.35375 0.00009 0.00000 0.02844 0.02964 1.38340 A38 1.82364 -0.00077 0.00000 0.00417 0.00151 1.82515 A39 1.65673 0.00056 0.00000 -0.03481 -0.03452 1.62221 A40 2.24432 0.00117 0.00000 0.01710 0.01662 2.26094 A41 2.15071 -0.00052 0.00000 -0.01211 -0.01190 2.13881 A42 1.88378 -0.00064 0.00000 -0.00535 -0.00505 1.87873 A43 1.81272 -0.00022 0.00000 0.01043 0.00778 1.82050 A44 1.37479 0.00050 0.00000 0.00245 0.00314 1.37793 A45 1.60677 0.00007 0.00000 0.03080 0.03233 1.63910 A46 2.27487 -0.00046 0.00000 -0.02009 -0.02000 2.25487 A47 1.88364 -0.00046 0.00000 -0.00297 -0.00350 1.88014 A48 2.12286 0.00091 0.00000 0.02054 0.02012 2.14298 A49 1.89129 -0.00036 0.00000 0.00298 0.00318 1.89448 A50 2.35435 0.00012 0.00000 -0.00056 -0.00068 2.35367 A51 2.03751 0.00024 0.00000 -0.00235 -0.00247 2.03504 A52 1.89149 -0.00001 0.00000 0.00400 0.00386 1.89535 A53 2.35405 -0.00013 0.00000 -0.00096 -0.00089 2.35316 A54 2.03762 0.00015 0.00000 -0.00303 -0.00296 2.03466 A55 1.87430 0.00148 0.00000 0.00180 0.00170 1.87600 D1 -0.78504 -0.00027 0.00000 0.04587 0.04608 -0.73896 D2 2.32048 -0.00017 0.00000 0.06588 0.06576 2.38624 D3 1.29742 -0.00003 0.00000 0.04041 0.03897 1.33639 D4 1.23593 -0.00033 0.00000 0.03933 0.03968 1.27561 D5 -1.94174 -0.00023 0.00000 0.05934 0.05936 -1.88238 D6 -2.96480 -0.00009 0.00000 0.03387 0.03257 -2.93223 D7 -2.93948 -0.00036 0.00000 0.03156 0.03224 -2.90724 D8 0.16603 -0.00026 0.00000 0.05157 0.05192 0.21795 D9 -0.85703 -0.00012 0.00000 0.02610 0.02513 -0.83190 D10 -0.04030 -0.00035 0.00000 -0.10666 -0.10677 -0.14707 D11 2.05720 -0.00045 0.00000 -0.12011 -0.12024 1.93695 D12 -2.21688 -0.00039 0.00000 -0.11927 -0.11910 -2.33598 D13 -2.13272 -0.00017 0.00000 -0.10168 -0.10175 -2.23447 D14 -0.03523 -0.00027 0.00000 -0.11513 -0.11522 -0.15045 D15 1.97389 -0.00021 0.00000 -0.11429 -0.11408 1.85980 D16 2.13946 0.00013 0.00000 -0.09541 -0.09572 2.04374 D17 -2.04623 0.00004 0.00000 -0.10885 -0.10919 -2.15542 D18 -0.03711 0.00010 0.00000 -0.10802 -0.10805 -0.14517 D19 3.00898 0.00029 0.00000 0.08657 0.08560 3.09458 D20 -1.16686 0.00000 0.00000 0.08808 0.08777 -1.07909 D21 0.85774 -0.00008 0.00000 0.08233 0.08178 0.93952 D22 -0.09657 0.00014 0.00000 0.06567 0.06553 -0.03105 D23 2.01078 -0.00015 0.00000 0.06717 0.06769 2.07847 D24 -2.24781 -0.00023 0.00000 0.06143 0.06170 -2.18611 D25 1.12521 0.00003 0.00000 0.08501 0.08489 1.21010 D26 -3.05062 -0.00026 0.00000 0.08652 0.08705 -2.96357 D27 -1.02603 -0.00035 0.00000 0.08077 0.08107 -0.94496 D28 -1.23632 0.00087 0.00000 0.11320 0.11305 -1.12327 D29 1.01701 0.00048 0.00000 0.09228 0.09251 1.10952 D30 -3.13927 0.00136 0.00000 0.10657 0.10640 -3.03287 D31 0.91940 0.00040 0.00000 0.09520 0.09417 1.01357 D32 -3.11045 0.00001 0.00000 0.07428 0.07363 -3.03682 D33 -0.98355 0.00089 0.00000 0.08857 0.08752 -0.89603 D34 2.89315 -0.00046 0.00000 0.09074 0.09058 2.98373 D35 -1.13670 -0.00084 0.00000 0.06982 0.07005 -1.06666 D36 0.99020 0.00003 0.00000 0.08411 0.08393 1.07413 D37 0.80988 -0.00097 0.00000 0.04284 0.04232 0.85220 D38 -1.21988 -0.00028 0.00000 0.05573 0.05539 -1.16449 D39 2.95724 -0.00038 0.00000 0.05578 0.05502 3.01226 D40 -2.29707 -0.00066 0.00000 0.02588 0.02563 -2.27144 D41 1.95636 0.00002 0.00000 0.03877 0.03871 1.99507 D42 -0.14971 -0.00008 0.00000 0.03882 0.03833 -0.11137 D43 -1.23376 -0.00014 0.00000 0.06956 0.07033 -1.16343 D44 3.01966 0.00055 0.00000 0.08245 0.08341 3.10307 D45 0.91360 0.00045 0.00000 0.08250 0.08304 0.99663 D46 -0.73698 -0.00019 0.00000 0.08354 0.08315 -0.65383 D47 -2.89069 -0.00018 0.00000 0.06905 0.06943 -2.82126 D48 1.29239 -0.00051 0.00000 0.07887 0.07873 1.37112 D49 2.37038 -0.00048 0.00000 0.10057 0.09977 2.47015 D50 0.21667 -0.00047 0.00000 0.08608 0.08605 0.30272 D51 -1.88344 -0.00079 0.00000 0.09591 0.09535 -1.78808 D52 1.18170 0.00010 0.00000 0.09154 0.09044 1.27214 D53 -0.97200 0.00011 0.00000 0.07705 0.07672 -0.89529 D54 -3.07211 -0.00022 0.00000 0.08688 0.08602 -2.98609 D55 -1.15971 -0.00118 0.00000 0.06252 0.06133 -1.09837 D56 1.05800 0.00011 0.00000 0.08437 0.08346 1.14147 D57 2.97725 -0.00053 0.00000 0.06887 0.06809 3.04534 D58 2.93978 0.00036 0.00000 0.07772 0.07796 3.01774 D59 -1.12570 0.00165 0.00000 0.09957 0.10009 -1.02561 D60 0.79355 0.00101 0.00000 0.08407 0.08472 0.87827 D61 0.95899 -0.00064 0.00000 0.05674 0.05677 1.01577 D62 -3.10648 0.00065 0.00000 0.07859 0.07890 -3.02758 D63 -1.18724 0.00001 0.00000 0.06309 0.06353 -1.12370 D64 -0.09010 -0.00010 0.00000 -0.13910 -0.13953 -0.22963 D65 2.08682 -0.00015 0.00000 -0.14082 -0.14145 1.94537 D66 -2.18569 -0.00036 0.00000 -0.14324 -0.14349 -2.32919 D67 -2.27484 0.00013 0.00000 -0.14498 -0.14484 -2.41969 D68 -0.09793 0.00009 0.00000 -0.14670 -0.14676 -0.24469 D69 1.91275 -0.00013 0.00000 -0.14912 -0.14881 1.76394 D70 1.99523 0.00009 0.00000 -0.14610 -0.14645 1.84878 D71 -2.11104 0.00004 0.00000 -0.14782 -0.14837 -2.25940 D72 -0.10036 -0.00018 0.00000 -0.15025 -0.15041 -0.25078 D73 0.07788 0.00028 0.00000 -0.09599 -0.09714 -0.01925 D74 -1.43928 -0.00010 0.00000 -0.10393 -0.10347 -1.54275 D75 1.76771 0.00014 0.00000 -0.05958 -0.06009 1.70762 D76 1.57023 0.00003 0.00000 -0.05256 -0.05368 1.51655 D77 0.05307 -0.00035 0.00000 -0.06050 -0.06001 -0.00695 D78 -3.02313 -0.00011 0.00000 -0.01615 -0.01663 -3.03976 D79 -1.67063 0.00016 0.00000 -0.05760 -0.05828 -1.72891 D80 3.09539 -0.00023 0.00000 -0.06553 -0.06461 3.03078 D81 0.01920 0.00002 0.00000 -0.02118 -0.02123 -0.00203 D82 -1.89021 0.00072 0.00000 0.02718 0.02916 -1.86105 D83 1.24323 0.00054 0.00000 0.02944 0.03100 1.27422 D84 3.02553 0.00022 0.00000 0.01524 0.01540 3.04094 D85 -0.12422 0.00004 0.00000 0.01750 0.01724 -0.10698 D86 -0.02332 -0.00002 0.00000 0.01793 0.01765 -0.00567 D87 3.11011 -0.00020 0.00000 0.02020 0.01949 3.12960 D88 1.82850 -0.00026 0.00000 0.03906 0.03715 1.86565 D89 -1.32238 -0.00015 0.00000 0.04872 0.04692 -1.27546 D90 -0.00904 0.00001 0.00000 0.01776 0.01813 0.00908 D91 3.12326 0.00012 0.00000 0.02742 0.02790 -3.13203 D92 -3.09210 0.00028 0.00000 0.05919 0.05984 -3.03226 D93 0.04020 0.00040 0.00000 0.06884 0.06961 0.10981 D94 -0.00574 -0.00002 0.00000 -0.00615 -0.00675 -0.01249 D95 -3.13996 -0.00011 0.00000 -0.01382 -0.01450 3.12872 D96 0.01720 0.00005 0.00000 -0.00633 -0.00593 0.01127 D97 -3.11792 0.00020 0.00000 -0.00813 -0.00739 -3.12531 Item Value Threshold Converged? Maximum Force 0.007687 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.334597 0.001800 NO RMS Displacement 0.089446 0.001200 NO Predicted change in Energy=-7.655250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021377 -2.282829 -2.766213 2 6 0 3.438258 -2.342476 -3.034379 3 6 0 2.486405 0.168136 -3.080629 4 6 0 1.446147 -0.811603 -2.908079 5 1 0 1.445097 -2.870803 -3.533742 6 1 0 1.764101 -2.695981 -1.758371 7 1 0 0.796874 -0.861365 -3.826378 8 1 0 0.789393 -0.584423 -2.031166 9 6 0 3.940888 -1.585385 -4.152568 10 1 0 5.052963 -1.652141 -4.255877 11 1 0 3.477653 -1.954292 -5.110232 12 6 0 3.517706 -0.065689 -4.069791 13 1 0 4.415101 0.578131 -3.876974 14 1 0 3.146920 0.168618 -5.105945 15 1 0 2.522189 1.075752 -2.468931 16 1 0 4.128434 -2.922936 -2.414856 17 6 0 3.595502 -0.043758 -0.709569 18 1 0 2.601552 0.308987 -0.437855 19 6 0 4.107487 -1.311952 -0.681151 20 1 0 3.628406 -2.241519 -0.373534 21 6 0 5.556297 -1.223812 -1.017068 22 6 0 4.706960 0.884219 -1.061719 23 8 0 5.885208 0.130071 -1.231844 24 8 0 6.461528 -2.031178 -1.137817 25 8 0 4.801082 2.088254 -1.228754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443267 0.000000 3 C 2.514426 2.685393 0.000000 4 C 1.586039 2.515557 1.439375 0.000000 5 H 1.125572 2.121599 3.244193 2.152152 0.000000 6 H 1.119210 2.134470 3.236241 2.230203 1.812255 7 H 2.154975 3.130153 2.114362 1.125746 2.131589 8 H 2.223209 3.333717 2.132503 1.118889 2.813399 9 C 2.468386 1.440893 2.517818 2.893307 2.874756 10 H 3.436187 2.139134 3.358845 3.941090 3.875992 11 H 2.779047 2.112205 3.099446 3.206593 2.730678 12 C 2.975571 2.502429 1.447997 2.489442 3.528700 13 H 3.892145 3.192825 2.126529 3.418305 4.564414 14 H 3.570824 3.268311 2.130301 2.946876 3.821793 15 H 3.408703 3.583740 1.095090 2.216490 4.227203 16 H 2.229995 1.094114 3.562898 3.449009 2.907735 17 C 3.423608 3.273158 2.626199 3.169031 4.537882 18 H 3.532048 3.804243 2.649029 2.948336 4.586171 19 C 3.105147 2.654718 3.252086 3.506036 4.201858 20 H 2.882561 2.669540 3.799864 3.637421 3.892267 21 C 4.083710 3.131620 3.952220 4.543036 5.093937 22 C 4.488635 3.989054 3.085391 4.113121 5.554353 23 O 4.806824 3.917931 3.869278 4.837538 5.832543 24 O 4.736026 3.582460 4.940962 5.456670 5.622278 25 O 5.403416 4.974830 3.531858 4.741824 6.416218 6 7 8 9 10 6 H 0.000000 7 H 2.928822 0.000000 8 H 2.341612 1.816463 0.000000 9 C 3.421112 3.242750 3.928637 0.000000 10 H 4.259548 4.350183 4.926194 1.118857 0.000000 11 H 3.836840 3.166915 4.310908 1.125966 1.817366 12 C 3.916150 2.845220 3.445108 1.579687 2.215508 13 H 4.715515 3.894390 4.231347 2.231956 2.350436 14 H 4.617831 2.867206 3.947058 2.148450 2.769618 15 H 3.912233 2.927763 2.439345 3.453837 4.127880 16 H 2.464255 4.164344 4.094515 2.200877 2.420544 17 C 3.389439 4.267938 3.148521 3.788159 4.157811 18 H 3.387464 4.013561 2.573080 4.379676 4.942948 19 C 2.927011 4.588642 3.655350 3.486153 3.713264 20 H 2.366419 4.673813 3.681535 3.848280 4.177238 21 C 4.134920 5.538565 4.915342 3.545652 3.305556 22 C 4.686531 5.096977 4.294656 4.029785 4.093348 23 O 5.024671 5.797041 5.207374 3.905611 3.607449 24 O 4.784649 6.378490 5.921511 3.954882 3.442387 25 O 5.691454 5.610845 4.886790 4.773285 4.818452 11 12 13 14 15 11 H 0.000000 12 C 2.156605 0.000000 13 H 2.968653 1.121160 0.000000 14 H 2.148523 1.125166 1.812831 0.000000 15 H 4.131653 2.203791 2.411084 2.857801 0.000000 16 H 2.937148 3.357925 3.804922 4.214622 4.309577 17 C 4.798944 3.361194 3.330306 4.424302 2.345348 18 H 5.265083 3.764396 3.897299 4.701936 2.172441 19 C 4.519520 3.658401 3.725631 4.763778 3.377936 20 H 4.747793 4.290549 4.565458 5.332570 4.076603 21 C 4.648479 3.849185 3.567687 4.945997 4.074520 22 C 5.094979 3.371224 2.846846 4.393356 2.605792 23 O 5.018245 3.700990 3.059196 4.744298 3.706021 24 O 4.968854 4.596272 4.301086 5.618877 5.190691 25 O 5.758430 3.789197 3.072869 4.631832 2.785059 16 17 18 19 20 16 H 0.000000 17 C 3.388464 0.000000 18 H 4.084756 1.089126 0.000000 19 C 2.366738 1.367937 2.225865 0.000000 20 H 2.209379 2.223546 2.750208 1.090065 0.000000 21 C 2.622905 2.309069 3.378681 1.489853 2.273022 22 C 4.081680 1.490131 2.269987 2.308109 3.377443 23 O 3.715727 2.354940 3.383021 2.354355 3.384419 24 O 2.805244 3.513878 4.567903 2.503466 2.941931 25 O 5.193392 2.503687 2.937558 3.513167 4.566564 21 22 23 24 25 21 C 0.000000 22 C 2.273140 0.000000 23 O 1.409721 1.409238 0.000000 24 O 1.218960 3.403505 2.238746 0.000000 25 O 3.403666 1.219204 2.238262 4.442417 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.334224 0.750669 -0.866370 2 6 0 -1.448342 1.335318 0.111597 3 6 0 -1.383144 -1.349155 0.137884 4 6 0 -2.375689 -0.831715 -0.767054 5 1 0 -3.399558 1.059010 -0.674274 6 1 0 -2.074221 1.059295 -1.910295 7 1 0 -3.410695 -1.052594 -0.383285 8 1 0 -2.285516 -1.269796 -1.792659 9 6 0 -1.478504 0.798574 1.448448 10 1 0 -0.727383 1.278409 2.124772 11 1 0 -2.499373 0.942476 1.901127 12 6 0 -1.260221 -0.765933 1.457520 13 1 0 -0.270198 -1.017969 1.919399 14 1 0 -2.064130 -1.147169 2.146278 15 1 0 -0.710431 -2.161313 -0.157206 16 1 0 -0.758110 2.147938 -0.133990 17 6 0 0.755477 -0.678334 -1.230772 18 1 0 0.282184 -1.374248 -1.922069 19 6 0 0.748813 0.689586 -1.231187 20 1 0 0.270834 1.375925 -1.930271 21 6 0 1.666633 1.147953 -0.150831 22 6 0 1.680484 -1.125145 -0.151322 23 8 0 2.222067 0.014312 0.476593 24 8 0 2.015446 2.234589 0.277439 25 8 0 2.039849 -2.207761 0.279093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1541641 0.7186119 0.5892320 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3744638409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999250 0.034868 -0.005878 -0.015799 Ang= 4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.676684143252E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 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 -0.000221357 -0.000256731 0.001059819 2 6 -0.001108696 0.000058876 0.001051590 3 6 0.003773060 -0.000261766 -0.001344742 4 6 -0.000830458 -0.001118140 -0.000467560 5 1 0.000181517 -0.000079937 0.000074187 6 1 0.000163900 0.000229558 0.000107442 7 1 -0.000107761 0.000151554 0.000063731 8 1 0.000201354 -0.000275039 0.000127103 9 6 0.000878768 0.002375024 -0.001646271 10 1 0.000010273 0.000423103 0.000426594 11 1 0.000289608 -0.000162230 -0.000106533 12 6 -0.001659238 -0.000139774 0.001786417 13 1 0.000237542 -0.000236218 -0.000015312 14 1 -0.000340418 0.000093203 0.000338623 15 1 -0.000161035 0.000550004 -0.000126786 16 1 -0.000580558 -0.000504031 0.000947961 17 6 0.002594051 -0.008011964 -0.000963154 18 1 0.000015181 -0.000433979 0.000441615 19 6 -0.004144748 0.006967704 -0.000858100 20 1 0.000500365 0.000482184 -0.000359459 21 6 0.000012960 -0.000847092 0.000308329 22 6 -0.000110452 0.001004465 -0.000491020 23 8 0.000288482 0.000169585 -0.000387104 24 8 0.000219606 -0.000344289 -0.000027114 25 8 -0.000101946 0.000165931 0.000059744 ------------------------------------------------------------------- Cartesian Forces: Max 0.008011964 RMS 0.001556768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006967427 RMS 0.000704698 Search for a saddle point. Step number 42 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00823 0.00007 0.00147 0.00238 0.00480 Eigenvalues --- 0.00878 0.01268 0.01317 0.01536 0.01969 Eigenvalues --- 0.02170 0.02685 0.02818 0.03012 0.03427 Eigenvalues --- 0.03510 0.03601 0.03657 0.03678 0.03860 Eigenvalues --- 0.03896 0.03925 0.04207 0.04285 0.04443 Eigenvalues --- 0.04986 0.05115 0.05591 0.05618 0.06294 Eigenvalues --- 0.06825 0.06952 0.07244 0.08109 0.08365 Eigenvalues --- 0.08826 0.09319 0.10927 0.11692 0.14646 Eigenvalues --- 0.17449 0.18943 0.21548 0.26406 0.30673 Eigenvalues --- 0.30971 0.31940 0.32201 0.32299 0.32595 Eigenvalues --- 0.32747 0.33168 0.33587 0.33706 0.34271 Eigenvalues --- 0.34406 0.34886 0.38749 0.39624 0.41128 Eigenvalues --- 0.45376 0.46425 0.55237 0.57234 0.63620 Eigenvalues --- 1.07915 1.18922 1.43440 1.49543 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D50 1 0.51472 0.46236 -0.24296 -0.21334 -0.20984 D41 A18 D40 D42 D5 1 0.20187 -0.19647 0.19318 0.17799 -0.15335 RFO step: Lambda0=2.026916268D-04 Lambda=-5.39918486D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03937187 RMS(Int)= 0.00114559 Iteration 2 RMS(Cart)= 0.00140032 RMS(Int)= 0.00031930 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00031930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72738 -0.00061 0.00000 -0.00260 -0.00273 2.72465 R2 2.99718 -0.00099 0.00000 -0.00032 -0.00051 2.99667 R3 2.12702 -0.00010 0.00000 -0.00068 -0.00068 2.12634 R4 2.11500 -0.00003 0.00000 0.00034 0.00034 2.11534 R5 2.72289 0.00210 0.00000 -0.00080 -0.00089 2.72200 R6 2.06758 0.00044 0.00000 0.00214 0.00214 2.06972 R7 5.01669 -0.00144 0.00000 0.03124 0.03105 5.04774 R8 2.72003 0.00119 0.00000 0.00187 0.00185 2.72188 R9 2.73632 -0.00269 0.00000 -0.00741 -0.00724 2.72908 R10 2.06942 0.00038 0.00000 0.00083 0.00083 2.07025 R11 4.96280 -0.00085 0.00000 0.04968 0.04991 5.01271 R12 2.12735 0.00000 0.00000 -0.00081 -0.00081 2.12655 R13 2.11439 -0.00007 0.00000 0.00013 0.00013 2.11453 R14 2.11433 -0.00005 0.00000 0.00098 0.00098 2.11531 R15 2.12777 0.00002 0.00000 -0.00098 -0.00098 2.12679 R16 2.98518 -0.00098 0.00000 0.00399 0.00411 2.98929 R17 2.11869 0.00005 0.00000 -0.00067 -0.00067 2.11801 R18 2.12625 -0.00018 0.00000 -0.00018 -0.00018 2.12608 R19 2.05815 -0.00004 0.00000 0.00069 0.00069 2.05884 R20 2.58503 -0.00697 0.00000 -0.01263 -0.01239 2.57264 R21 2.81594 0.00084 0.00000 0.00212 0.00215 2.81809 R22 2.05992 -0.00073 0.00000 -0.00068 -0.00068 2.05924 R23 2.81541 0.00042 0.00000 0.00241 0.00247 2.81788 R24 2.66399 0.00007 0.00000 0.00093 0.00081 2.66480 R25 2.30350 0.00039 0.00000 -0.00044 -0.00044 2.30306 R26 2.66307 -0.00009 0.00000 0.00099 0.00086 2.66393 R27 2.30396 0.00015 0.00000 -0.00056 -0.00056 2.30341 A1 1.95818 -0.00050 0.00000 0.00319 0.00240 1.96058 A2 1.93300 0.00011 0.00000 0.00110 0.00128 1.93429 A3 1.95814 0.00003 0.00000 -0.00332 -0.00310 1.95504 A4 1.81098 0.00025 0.00000 0.00134 0.00150 1.81248 A5 1.91729 0.00015 0.00000 -0.00488 -0.00454 1.91275 A6 1.87918 0.00000 0.00000 0.00294 0.00283 1.88201 A7 2.05435 0.00053 0.00000 0.01699 0.01684 2.07119 A8 2.13648 -0.00079 0.00000 -0.01558 -0.01518 2.12130 A9 1.63758 0.00030 0.00000 0.02565 0.02617 1.66375 A10 2.09224 0.00026 0.00000 -0.00171 -0.00218 2.09006 A11 1.97796 -0.00090 0.00000 -0.03438 -0.03495 1.94301 A12 1.09842 -0.00007 0.00000 -0.02104 -0.02080 1.07762 A13 2.07912 0.00068 0.00000 -0.00067 -0.00105 2.07806 A14 2.11858 -0.00038 0.00000 -0.00408 -0.00405 2.11453 A15 1.71334 -0.00021 0.00000 -0.00802 -0.00764 1.70570 A16 2.08535 -0.00031 0.00000 0.00460 0.00491 2.09025 A17 1.87857 -0.00039 0.00000 0.01247 0.01212 1.89069 A18 1.10264 0.00039 0.00000 -0.01257 -0.01260 1.09004 A19 1.96059 -0.00014 0.00000 0.00083 0.00020 1.96080 A20 1.81433 0.00048 0.00000 0.00056 0.00065 1.81498 A21 1.90829 -0.00047 0.00000 -0.00241 -0.00212 1.90617 A22 1.92743 -0.00005 0.00000 0.00282 0.00296 1.93039 A23 1.96055 0.00021 0.00000 -0.00245 -0.00226 1.95829 A24 1.88573 -0.00001 0.00000 0.00091 0.00082 1.88655 A25 1.96820 0.00039 0.00000 -0.00903 -0.00835 1.95984 A26 1.92237 0.00002 0.00000 0.00438 0.00478 1.92716 A27 1.95127 -0.00068 0.00000 0.00881 0.00677 1.95805 A28 1.88687 -0.00005 0.00000 0.00014 -0.00016 1.88671 A29 1.90552 -0.00009 0.00000 -0.00121 -0.00054 1.90498 A30 1.82301 0.00043 0.00000 -0.00281 -0.00221 1.82080 A31 1.96269 0.00025 0.00000 0.00311 0.00139 1.96408 A32 1.93892 -0.00003 0.00000 0.00715 0.00761 1.94653 A33 1.93987 -0.00020 0.00000 -0.00551 -0.00503 1.93484 A34 1.92519 -0.00026 0.00000 -0.01161 -0.01101 1.91418 A35 1.81353 0.00010 0.00000 0.00220 0.00271 1.81624 A36 1.87818 0.00013 0.00000 0.00416 0.00391 1.88209 A37 1.38340 0.00016 0.00000 -0.00018 -0.00009 1.38330 A38 1.82515 0.00066 0.00000 0.00656 0.00642 1.83157 A39 1.62221 -0.00102 0.00000 -0.01862 -0.01861 1.60360 A40 2.26094 -0.00057 0.00000 0.00039 0.00056 2.26150 A41 2.13881 -0.00036 0.00000 -0.00217 -0.00234 2.13647 A42 1.87873 0.00092 0.00000 0.00288 0.00282 1.88154 A43 1.82050 0.00041 0.00000 -0.00806 -0.00842 1.81207 A44 1.37793 -0.00005 0.00000 0.00095 0.00112 1.37905 A45 1.63910 -0.00064 0.00000 -0.01060 -0.01050 1.62860 A46 2.25487 -0.00012 0.00000 0.00443 0.00459 2.25946 A47 1.88014 0.00081 0.00000 0.00154 0.00138 1.88152 A48 2.14298 -0.00068 0.00000 -0.00418 -0.00433 2.13865 A49 1.89448 -0.00015 0.00000 -0.00151 -0.00136 1.89311 A50 2.35367 -0.00005 0.00000 0.00025 0.00018 2.35385 A51 2.03504 0.00020 0.00000 0.00126 0.00119 2.03623 A52 1.89535 -0.00036 0.00000 -0.00222 -0.00211 1.89325 A53 2.35316 0.00003 0.00000 0.00074 0.00068 2.35384 A54 2.03466 0.00033 0.00000 0.00150 0.00144 2.03610 A55 1.87600 -0.00122 0.00000 -0.00061 -0.00067 1.87533 D1 -0.73896 0.00033 0.00000 -0.01167 -0.01147 -0.75043 D2 2.38624 0.00001 0.00000 -0.03332 -0.03327 2.35297 D3 1.33639 -0.00035 0.00000 -0.02994 -0.02982 1.30657 D4 1.27561 0.00040 0.00000 -0.00735 -0.00731 1.26829 D5 -1.88238 0.00007 0.00000 -0.02900 -0.02911 -1.91149 D6 -2.93223 -0.00028 0.00000 -0.02562 -0.02566 -2.95790 D7 -2.90724 0.00050 0.00000 -0.00509 -0.00492 -2.91216 D8 0.21795 0.00017 0.00000 -0.02674 -0.02672 0.19124 D9 -0.83190 -0.00018 0.00000 -0.02336 -0.02327 -0.85517 D10 -0.14707 0.00002 0.00000 0.05100 0.05102 -0.09605 D11 1.93695 0.00017 0.00000 0.05514 0.05507 1.99203 D12 -2.33598 0.00019 0.00000 0.05541 0.05541 -2.28057 D13 -2.23447 -0.00001 0.00000 0.04723 0.04733 -2.18714 D14 -0.15045 0.00015 0.00000 0.05138 0.05138 -0.09907 D15 1.85980 0.00017 0.00000 0.05164 0.05172 1.91152 D16 2.04374 -0.00020 0.00000 0.04530 0.04530 2.08905 D17 -2.15542 -0.00004 0.00000 0.04944 0.04935 -2.10607 D18 -0.14517 -0.00002 0.00000 0.04970 0.04969 -0.09548 D19 3.09458 -0.00031 0.00000 -0.07369 -0.07408 3.02050 D20 -1.07909 -0.00010 0.00000 -0.07654 -0.07658 -1.15567 D21 0.93952 0.00003 0.00000 -0.07201 -0.07221 0.86731 D22 -0.03105 0.00002 0.00000 -0.05247 -0.05255 -0.08360 D23 2.07847 0.00023 0.00000 -0.05532 -0.05505 2.02341 D24 -2.18611 0.00036 0.00000 -0.05079 -0.05068 -2.23679 D25 1.21010 -0.00041 0.00000 -0.09359 -0.09358 1.11653 D26 -2.96357 -0.00020 0.00000 -0.09644 -0.09608 -3.05965 D27 -0.94496 -0.00007 0.00000 -0.09191 -0.09171 -1.03667 D28 -1.12327 -0.00038 0.00000 0.00789 0.00773 -1.11554 D29 1.10952 -0.00054 0.00000 0.01303 0.01309 1.12261 D30 -3.03287 -0.00111 0.00000 0.01072 0.01062 -3.02226 D31 1.01357 0.00007 0.00000 0.02939 0.02845 1.04202 D32 -3.03682 -0.00008 0.00000 0.03453 0.03380 -3.00302 D33 -0.89603 -0.00065 0.00000 0.03221 0.03133 -0.86470 D34 2.98373 0.00068 0.00000 0.03492 0.03510 3.01883 D35 -1.06666 0.00053 0.00000 0.04006 0.04045 -1.02620 D36 1.07413 -0.00004 0.00000 0.03774 0.03798 1.11212 D37 0.85220 0.00043 0.00000 -0.01486 -0.01516 0.83704 D38 -1.16449 -0.00004 0.00000 -0.01784 -0.01797 -1.18245 D39 3.01226 -0.00013 0.00000 -0.01931 -0.01954 2.99272 D40 -2.27144 0.00037 0.00000 -0.00516 -0.00535 -2.27679 D41 1.99507 -0.00010 0.00000 -0.00814 -0.00816 1.98691 D42 -0.11137 -0.00019 0.00000 -0.00961 -0.00973 -0.12110 D43 -1.16343 0.00076 0.00000 -0.02430 -0.02426 -1.18769 D44 3.10307 0.00029 0.00000 -0.02728 -0.02707 3.07600 D45 0.99663 0.00019 0.00000 -0.02875 -0.02864 0.96799 D46 -0.65383 0.00002 0.00000 -0.06747 -0.06741 -0.72124 D47 -2.82126 0.00019 0.00000 -0.05997 -0.05976 -2.88101 D48 1.37112 0.00018 0.00000 -0.06632 -0.06641 1.30471 D49 2.47015 0.00008 0.00000 -0.07708 -0.07717 2.39298 D50 0.30272 0.00025 0.00000 -0.06958 -0.06952 0.23320 D51 -1.78808 0.00023 0.00000 -0.07593 -0.07617 -1.86425 D52 1.27214 -0.00015 0.00000 -0.06913 -0.06905 1.20308 D53 -0.89529 0.00003 0.00000 -0.06163 -0.06140 -0.95669 D54 -2.98609 0.00001 0.00000 -0.06798 -0.06805 -3.05415 D55 -1.09837 0.00057 0.00000 0.00406 0.00401 -1.09436 D56 1.14147 -0.00001 0.00000 0.00420 0.00436 1.14582 D57 3.04534 0.00074 0.00000 0.00269 0.00271 3.04805 D58 3.01774 0.00005 0.00000 0.00382 0.00420 3.02194 D59 -1.02561 -0.00053 0.00000 0.00395 0.00455 -1.02106 D60 0.87827 0.00023 0.00000 0.00245 0.00290 0.88117 D61 1.01577 0.00019 0.00000 0.00523 0.00523 1.02099 D62 -3.02758 -0.00039 0.00000 0.00536 0.00557 -3.02201 D63 -1.12370 0.00037 0.00000 0.00386 0.00392 -1.11978 D64 -0.22963 0.00021 0.00000 0.10608 0.10623 -0.12339 D65 1.94537 0.00016 0.00000 0.10892 0.10886 2.05423 D66 -2.32919 0.00025 0.00000 0.10970 0.10987 -2.21931 D67 -2.41969 0.00026 0.00000 0.11237 0.11260 -2.30708 D68 -0.24469 0.00021 0.00000 0.11521 0.11523 -0.12945 D69 1.76394 0.00030 0.00000 0.11599 0.11624 1.88018 D70 1.84878 0.00014 0.00000 0.11418 0.11415 1.96293 D71 -2.25940 0.00009 0.00000 0.11702 0.11678 -2.14263 D72 -0.25078 0.00018 0.00000 0.11780 0.11779 -0.13299 D73 -0.01925 -0.00024 0.00000 -0.00218 -0.00225 -0.02150 D74 -1.54275 -0.00047 0.00000 0.00209 0.00212 -1.54063 D75 1.70762 -0.00054 0.00000 -0.01624 -0.01635 1.69128 D76 1.51655 0.00039 0.00000 0.00303 0.00301 1.51956 D77 -0.00695 0.00016 0.00000 0.00731 0.00738 0.00044 D78 -3.03976 0.00008 0.00000 -0.01102 -0.01109 -3.05084 D79 -1.72891 0.00036 0.00000 0.01495 0.01495 -1.71395 D80 3.03078 0.00013 0.00000 0.01923 0.01932 3.05011 D81 -0.00203 0.00005 0.00000 0.00089 0.00086 -0.00117 D82 -1.86105 -0.00042 0.00000 0.00183 0.00199 -1.85906 D83 1.27422 -0.00034 0.00000 0.00607 0.00619 1.28041 D84 3.04094 0.00002 0.00000 0.01381 0.01383 3.05477 D85 -0.10698 0.00010 0.00000 0.01804 0.01803 -0.08895 D86 -0.00567 0.00006 0.00000 0.00276 0.00275 -0.00292 D87 3.12960 0.00014 0.00000 0.00699 0.00695 3.13655 D88 1.86565 0.00019 0.00000 -0.01632 -0.01661 1.84904 D89 -1.27546 0.00030 0.00000 -0.01554 -0.01579 -1.29126 D90 0.00908 -0.00015 0.00000 -0.00426 -0.00419 0.00489 D91 -3.13203 -0.00004 0.00000 -0.00348 -0.00338 -3.13541 D92 -3.03226 -0.00026 0.00000 -0.02178 -0.02175 -3.05401 D93 0.10981 -0.00014 0.00000 -0.02100 -0.02093 0.08888 D94 -0.01249 0.00020 0.00000 0.00594 0.00586 -0.00663 D95 3.12872 0.00012 0.00000 0.00532 0.00521 3.13393 D96 0.01127 -0.00017 0.00000 -0.00540 -0.00534 0.00593 D97 -3.12531 -0.00023 0.00000 -0.00876 -0.00867 -3.13398 Item Value Threshold Converged? Maximum Force 0.006967 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.238987 0.001800 NO RMS Displacement 0.039391 0.001200 NO Predicted change in Energy=-2.293401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.003133 -2.280000 -2.792675 2 6 0 3.423666 -2.340407 -3.032037 3 6 0 2.480187 0.172061 -3.085724 4 6 0 1.436408 -0.802784 -2.899107 5 1 0 1.439248 -2.842679 -3.587360 6 1 0 1.725790 -2.717860 -1.800511 7 1 0 0.759543 -0.835132 -3.797522 8 1 0 0.808910 -0.583328 -1.999020 9 6 0 3.974811 -1.571266 -4.118072 10 1 0 5.093811 -1.596979 -4.131542 11 1 0 3.604120 -1.964365 -5.105336 12 6 0 3.490732 -0.065560 -4.089690 13 1 0 4.373105 0.611992 -3.953517 14 1 0 3.078598 0.108601 -5.121969 15 1 0 2.532741 1.072281 -2.463613 16 1 0 4.088780 -2.925847 -2.388257 17 6 0 3.609454 -0.052462 -0.696018 18 1 0 2.617604 0.303414 -0.419298 19 6 0 4.117728 -1.315026 -0.665204 20 1 0 3.642071 -2.245698 -0.356892 21 6 0 5.562142 -1.233975 -1.026664 22 6 0 4.713882 0.874539 -1.076537 23 8 0 5.887931 0.117246 -1.264540 24 8 0 6.463703 -2.044319 -1.152449 25 8 0 4.805432 2.077581 -1.249889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441825 0.000000 3 C 2.515166 2.684312 0.000000 4 C 1.585771 2.516178 1.440355 0.000000 5 H 1.125210 2.120984 3.228598 2.152875 0.000000 6 H 1.119388 2.131175 3.251542 2.226695 1.813977 7 H 2.154966 3.154263 2.117005 1.125319 2.129885 8 H 2.221430 3.315329 2.131832 1.118960 2.832811 9 C 2.479213 1.440420 2.517703 2.918892 2.885693 10 H 3.436768 2.133303 3.324796 3.940335 3.899196 11 H 2.830404 2.114838 3.147439 3.303890 2.786101 12 C 2.966301 2.509593 1.444165 2.486209 3.489027 13 H 3.915091 3.235308 2.128319 3.426013 4.547124 14 H 3.505374 3.237982 2.123303 2.910073 3.708443 15 H 3.409773 3.572575 1.095527 2.215281 4.217279 16 H 2.220495 1.095248 3.559644 3.435614 2.909430 17 C 3.455164 3.275087 2.652611 3.184135 4.566723 18 H 3.561533 3.803410 2.673193 2.961139 4.617687 19 C 3.151003 2.671147 3.279006 3.527349 4.248173 20 H 2.936041 2.685716 3.826494 3.661941 3.955343 21 C 4.108468 3.133495 3.964229 4.551225 5.113056 22 C 4.499378 3.978004 3.085401 4.108164 5.553842 23 O 4.813901 3.903423 3.864251 4.830561 5.826442 24 O 4.758421 3.586411 4.951595 5.464972 5.640152 25 O 5.405698 4.960237 3.522507 4.729349 6.403430 6 7 8 9 10 6 H 0.000000 7 H 2.909700 0.000000 8 H 2.331588 1.816715 0.000000 9 C 3.426931 3.314000 3.935649 0.000000 10 H 4.246604 4.413373 4.892394 1.119376 0.000000 11 H 3.875273 3.328237 4.401098 1.125446 1.817258 12 C 3.923016 2.852542 3.439645 1.581862 2.217399 13 H 4.767769 3.895682 4.237020 2.225383 2.330377 14 H 4.566295 2.832456 3.922125 2.152431 2.819757 15 H 3.931417 2.926050 2.434847 3.435861 4.057834 16 H 2.443855 4.176235 4.049253 2.200031 2.411435 17 C 3.445641 4.284145 3.134116 3.761742 4.048663 18 H 3.439648 4.020084 2.559923 4.363182 4.850139 19 C 2.996370 4.617264 3.641802 3.465311 3.612165 20 H 2.445221 4.704956 3.672447 3.835629 4.095897 21 C 4.185492 5.558929 4.895103 3.491445 3.160914 22 C 4.728442 5.095443 4.269093 3.972294 3.947886 23 O 5.064436 5.798568 5.179452 3.828021 3.433496 24 O 4.829229 6.402811 5.901514 3.900421 3.309337 25 O 5.725699 5.598531 4.859405 4.714921 4.678619 11 12 13 14 15 11 H 0.000000 12 C 2.156351 0.000000 13 H 2.925002 1.120805 0.000000 14 H 2.138606 1.125071 1.815057 0.000000 15 H 4.165065 2.203760 2.412182 2.879842 0.000000 16 H 2.922646 3.381387 3.879069 4.207318 4.290916 17 C 4.805984 3.395773 3.411152 4.460581 2.355578 18 H 5.298583 3.790814 3.958245 4.729225 2.185768 19 C 4.516659 3.698837 3.819897 4.792625 3.383148 20 H 4.756922 4.325470 4.651506 5.344734 4.083855 21 C 4.582891 3.877895 3.658944 4.974136 4.069510 22 C 5.051947 3.385111 2.908964 4.430162 2.592385 23 O 4.929565 3.709644 3.125710 4.772021 3.688789 24 O 4.879439 4.624006 4.390053 5.643677 5.185056 25 O 5.713575 3.792883 3.105553 4.674595 2.765660 16 17 18 19 20 16 H 0.000000 17 C 3.368942 0.000000 18 H 4.058236 1.089490 0.000000 19 C 2.358919 1.361381 2.220402 0.000000 20 H 2.188286 2.219540 2.747981 1.089705 0.000000 21 C 2.624340 2.306141 3.376797 1.491159 2.271310 22 C 4.068697 1.491270 2.269918 2.306250 3.376766 23 O 3.709461 2.354458 3.382917 2.354618 3.383965 24 O 2.818611 3.510350 4.565286 2.504571 2.938549 25 O 5.181096 2.504839 2.936689 3.510637 4.565259 21 22 23 24 25 21 C 0.000000 22 C 2.273294 0.000000 23 O 1.410150 1.409691 0.000000 24 O 1.218726 3.404023 2.239742 0.000000 25 O 3.404239 1.218910 2.239404 4.444032 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.353374 0.773300 -0.841890 2 6 0 -1.435098 1.344623 0.111638 3 6 0 -1.403573 -1.339373 0.138188 4 6 0 -2.387058 -0.810556 -0.771611 5 1 0 -3.411794 1.075781 -0.608758 6 1 0 -2.126858 1.097835 -1.888980 7 1 0 -3.426862 -1.044820 -0.410678 8 1 0 -2.275433 -1.227462 -1.803987 9 6 0 -1.406160 0.810218 1.448943 10 1 0 -0.575166 1.243188 2.061307 11 1 0 -2.376960 1.021968 1.977470 12 6 0 -1.290829 -0.767399 1.459455 13 1 0 -0.335350 -1.072584 1.959579 14 1 0 -2.143640 -1.099495 2.113833 15 1 0 -0.727191 -2.146196 -0.164671 16 1 0 -0.741798 2.144693 -0.169061 17 6 0 0.758428 -0.672743 -1.246624 18 1 0 0.277342 -1.361508 -1.940272 19 6 0 0.770641 0.688582 -1.244589 20 1 0 0.300800 1.386371 -1.937261 21 6 0 1.680348 1.134729 -0.150541 22 6 0 1.661296 -1.138481 -0.154927 23 8 0 2.207324 -0.007890 0.486046 24 8 0 2.039651 2.216181 0.281495 25 8 0 2.002424 -2.227687 0.272863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1516771 0.7191903 0.5899796 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3277467951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001728 -0.001403 0.005722 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.695799647485E-02 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9999 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 0.000082320 -0.000290284 0.000277017 2 6 -0.000387722 0.000106249 0.000977576 3 6 0.001296422 -0.000655110 -0.000537732 4 6 -0.000153783 -0.000019850 -0.000179995 5 1 0.000094682 -0.000098939 -0.000000957 6 1 0.000042783 -0.000044658 -0.000002146 7 1 -0.000074039 0.000162598 0.000010845 8 1 -0.000040166 -0.000054282 0.000003899 9 6 0.000183089 0.000809503 -0.001041871 10 1 0.000048015 0.000129880 0.000026599 11 1 0.000103814 -0.000075973 -0.000077851 12 6 -0.000615483 0.000250812 0.001002272 13 1 -0.000049768 0.000054885 -0.000017933 14 1 -0.000099967 -0.000058990 0.000090362 15 1 0.000138266 0.000127785 -0.000114673 16 1 -0.000268671 -0.000176053 0.000296743 17 6 0.000185698 -0.001909148 -0.000280062 18 1 -0.000032203 -0.000247110 0.000232689 19 6 -0.001407487 0.001683879 -0.000592101 20 1 0.000141653 0.000180785 0.000108459 21 6 0.000301835 -0.000353789 0.000029615 22 6 0.000284040 0.000607734 -0.000072298 23 8 0.000154731 -0.000034445 -0.000036807 24 8 0.000143459 -0.000196140 -0.000037112 25 8 -0.000071517 0.000100663 -0.000064536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909148 RMS 0.000479088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662874 RMS 0.000224245 Search for a saddle point. Step number 43 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 31 32 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00812 0.00035 0.00134 0.00266 0.00498 Eigenvalues --- 0.00864 0.01253 0.01321 0.01523 0.01969 Eigenvalues --- 0.02162 0.02682 0.02807 0.03008 0.03398 Eigenvalues --- 0.03504 0.03593 0.03657 0.03680 0.03860 Eigenvalues --- 0.03894 0.03924 0.04182 0.04273 0.04409 Eigenvalues --- 0.04989 0.05112 0.05584 0.05607 0.06297 Eigenvalues --- 0.06824 0.06952 0.07243 0.08108 0.08367 Eigenvalues --- 0.08836 0.09326 0.10935 0.11702 0.14687 Eigenvalues --- 0.17491 0.18945 0.21536 0.26386 0.30688 Eigenvalues --- 0.31042 0.31954 0.32201 0.32299 0.32595 Eigenvalues --- 0.32747 0.33181 0.33588 0.33703 0.34296 Eigenvalues --- 0.34412 0.34910 0.38856 0.39656 0.41125 Eigenvalues --- 0.45463 0.46431 0.55294 0.57232 0.63626 Eigenvalues --- 1.07915 1.18873 1.43441 1.49505 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D49 D41 1 -0.51530 -0.46802 0.23192 0.20258 -0.20180 D50 A18 D40 D42 A12 1 0.19887 0.19324 -0.19222 -0.17875 0.15244 RFO step: Lambda0=1.938305678D-05 Lambda=-7.17949756D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02223243 RMS(Int)= 0.00031629 Iteration 2 RMS(Cart)= 0.00039029 RMS(Int)= 0.00007542 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72465 -0.00033 0.00000 -0.00078 -0.00079 2.72386 R2 2.99667 -0.00005 0.00000 0.00242 0.00237 2.99904 R3 2.12634 0.00000 0.00000 0.00000 0.00000 2.12634 R4 2.11534 0.00000 0.00000 -0.00035 -0.00035 2.11499 R5 2.72200 0.00110 0.00000 0.00244 0.00246 2.72446 R6 2.06972 0.00011 0.00000 0.00008 0.00008 2.06980 R7 5.04774 -0.00051 0.00000 -0.01495 -0.01493 5.03281 R8 2.72188 0.00020 0.00000 -0.00047 -0.00049 2.72138 R9 2.72908 -0.00123 0.00000 -0.00470 -0.00471 2.72437 R10 2.07025 0.00005 0.00000 0.00051 0.00051 2.07076 R11 5.01271 -0.00027 0.00000 0.01681 0.01680 5.02951 R12 2.12655 0.00003 0.00000 -0.00029 -0.00029 2.12625 R13 2.11453 0.00002 0.00000 0.00003 0.00003 2.11456 R14 2.11531 0.00004 0.00000 0.00019 0.00019 2.11550 R15 2.12679 0.00006 0.00000 -0.00026 -0.00026 2.12653 R16 2.98929 -0.00025 0.00000 0.00206 0.00209 2.99137 R17 2.11801 -0.00001 0.00000 -0.00087 -0.00087 2.11715 R18 2.12608 -0.00006 0.00000 0.00024 0.00024 2.12632 R19 2.05884 0.00001 0.00000 -0.00001 -0.00001 2.05882 R20 2.57264 -0.00166 0.00000 -0.00255 -0.00252 2.57012 R21 2.81809 0.00065 0.00000 0.00275 0.00276 2.82085 R22 2.05924 -0.00019 0.00000 -0.00006 -0.00006 2.05919 R23 2.81788 0.00044 0.00000 0.00230 0.00231 2.82019 R24 2.66480 0.00011 0.00000 -0.00040 -0.00041 2.66438 R25 2.30306 0.00024 0.00000 0.00000 0.00000 2.30306 R26 2.66393 0.00019 0.00000 0.00056 0.00054 2.66448 R27 2.30341 0.00010 0.00000 -0.00024 -0.00024 2.30317 A1 1.96058 -0.00021 0.00000 0.00029 0.00003 1.96061 A2 1.93429 0.00000 0.00000 -0.00122 -0.00117 1.93312 A3 1.95504 0.00001 0.00000 0.00063 0.00071 1.95575 A4 1.81248 0.00015 0.00000 -0.00038 -0.00030 1.81218 A5 1.91275 0.00011 0.00000 -0.00083 -0.00074 1.91200 A6 1.88201 -0.00003 0.00000 0.00149 0.00145 1.88346 A7 2.07119 0.00009 0.00000 0.00232 0.00223 2.07342 A8 2.12130 -0.00026 0.00000 -0.00346 -0.00342 2.11788 A9 1.66375 0.00016 0.00000 0.00841 0.00850 1.67224 A10 2.09006 0.00017 0.00000 0.00134 0.00138 2.09145 A11 1.94301 -0.00023 0.00000 -0.00361 -0.00373 1.93927 A12 1.07762 -0.00004 0.00000 -0.00179 -0.00176 1.07586 A13 2.07806 0.00026 0.00000 0.00066 0.00056 2.07862 A14 2.11453 -0.00005 0.00000 0.00320 0.00310 2.11764 A15 1.70570 -0.00002 0.00000 -0.00948 -0.00941 1.69629 A16 2.09025 -0.00020 0.00000 -0.00407 -0.00391 2.08635 A17 1.89069 -0.00003 0.00000 0.01460 0.01452 1.90522 A18 1.09004 0.00005 0.00000 -0.01208 -0.01197 1.07807 A19 1.96080 -0.00004 0.00000 -0.00212 -0.00239 1.95841 A20 1.81498 0.00023 0.00000 0.00106 0.00113 1.81611 A21 1.90617 -0.00013 0.00000 0.00027 0.00037 1.90654 A22 1.93039 -0.00011 0.00000 0.00114 0.00120 1.93160 A23 1.95829 0.00011 0.00000 0.00079 0.00086 1.95914 A24 1.88655 -0.00004 0.00000 -0.00110 -0.00114 1.88541 A25 1.95984 0.00019 0.00000 -0.00109 -0.00100 1.95885 A26 1.92716 0.00006 0.00000 0.00100 0.00112 1.92827 A27 1.95805 -0.00037 0.00000 0.00034 -0.00006 1.95799 A28 1.88671 -0.00008 0.00000 -0.00090 -0.00096 1.88574 A29 1.90498 -0.00002 0.00000 0.00125 0.00142 1.90640 A30 1.82080 0.00022 0.00000 -0.00059 -0.00050 1.82031 A31 1.96408 0.00019 0.00000 -0.00058 -0.00102 1.96306 A32 1.94653 -0.00010 0.00000 0.00330 0.00345 1.94998 A33 1.93484 -0.00008 0.00000 -0.00196 -0.00187 1.93296 A34 1.91418 0.00000 0.00000 -0.00129 -0.00115 1.91304 A35 1.81624 -0.00006 0.00000 -0.00099 -0.00085 1.81538 A36 1.88209 0.00006 0.00000 0.00127 0.00121 1.88329 A37 1.38330 0.00010 0.00000 0.00104 0.00106 1.38437 A38 1.83157 0.00013 0.00000 -0.00521 -0.00530 1.82628 A39 1.60360 -0.00023 0.00000 0.00548 0.00552 1.60911 A40 2.26150 -0.00021 0.00000 -0.00257 -0.00253 2.25897 A41 2.13647 0.00002 0.00000 0.00290 0.00288 2.13935 A42 1.88154 0.00019 0.00000 -0.00039 -0.00040 1.88114 A43 1.81207 0.00010 0.00000 0.00434 0.00427 1.81635 A44 1.37905 0.00003 0.00000 0.00493 0.00496 1.38401 A45 1.62860 -0.00016 0.00000 -0.00508 -0.00506 1.62354 A46 2.25946 -0.00006 0.00000 0.00116 0.00117 2.26063 A47 1.88152 0.00028 0.00000 0.00115 0.00113 1.88265 A48 2.13865 -0.00022 0.00000 -0.00282 -0.00283 2.13582 A49 1.89311 -0.00010 0.00000 -0.00090 -0.00088 1.89223 A50 2.35385 0.00000 0.00000 -0.00006 -0.00007 2.35377 A51 2.03623 0.00010 0.00000 0.00096 0.00095 2.03717 A52 1.89325 -0.00017 0.00000 -0.00044 -0.00042 1.89282 A53 2.35384 0.00001 0.00000 -0.00009 -0.00010 2.35374 A54 2.03610 0.00016 0.00000 0.00053 0.00052 2.03662 A55 1.87533 -0.00020 0.00000 0.00056 0.00056 1.87588 D1 -0.75043 0.00003 0.00000 -0.02132 -0.02127 -0.77170 D2 2.35297 0.00002 0.00000 -0.01493 -0.01494 2.33802 D3 1.30657 -0.00010 0.00000 -0.01914 -0.01918 1.28739 D4 1.26829 0.00009 0.00000 -0.02239 -0.02237 1.24593 D5 -1.91149 0.00007 0.00000 -0.01600 -0.01604 -1.92754 D6 -2.95790 -0.00004 0.00000 -0.02022 -0.02028 -2.97817 D7 -2.91216 0.00005 0.00000 -0.02092 -0.02085 -2.93301 D8 0.19124 0.00003 0.00000 -0.01453 -0.01453 0.17671 D9 -0.85517 -0.00009 0.00000 -0.01874 -0.01876 -0.87393 D10 -0.09605 0.00005 0.00000 0.03806 0.03805 -0.05800 D11 1.99203 0.00003 0.00000 0.03896 0.03894 2.03097 D12 -2.28057 0.00004 0.00000 0.03835 0.03837 -2.24221 D13 -2.18714 0.00007 0.00000 0.03960 0.03961 -2.14753 D14 -0.09907 0.00005 0.00000 0.04051 0.04051 -0.05856 D15 1.91152 0.00006 0.00000 0.03990 0.03993 1.95145 D16 2.08905 -0.00002 0.00000 0.03846 0.03843 2.12748 D17 -2.10607 -0.00003 0.00000 0.03936 0.03932 -2.06674 D18 -0.09548 -0.00002 0.00000 0.03875 0.03875 -0.05673 D19 3.02050 -0.00004 0.00000 -0.02472 -0.02479 2.99570 D20 -1.15567 0.00003 0.00000 -0.02591 -0.02592 -1.18159 D21 0.86731 0.00011 0.00000 -0.02580 -0.02587 0.84144 D22 -0.08360 -0.00002 0.00000 -0.03088 -0.03092 -0.11451 D23 2.02341 0.00006 0.00000 -0.03208 -0.03204 1.99137 D24 -2.23679 0.00014 0.00000 -0.03197 -0.03199 -2.26878 D25 1.11653 -0.00014 0.00000 -0.03438 -0.03443 1.08210 D26 -3.05965 -0.00007 0.00000 -0.03558 -0.03555 -3.09520 D27 -1.03667 0.00001 0.00000 -0.03546 -0.03550 -1.07216 D28 -1.11554 -0.00015 0.00000 -0.00955 -0.00960 -1.12513 D29 1.12261 -0.00021 0.00000 -0.00780 -0.00777 1.11484 D30 -3.02226 -0.00040 0.00000 -0.00996 -0.00996 -3.03222 D31 1.04202 -0.00004 0.00000 -0.00379 -0.00395 1.03807 D32 -3.00302 -0.00010 0.00000 -0.00204 -0.00212 -3.00514 D33 -0.86470 -0.00030 0.00000 -0.00420 -0.00431 -0.86901 D34 3.01883 0.00024 0.00000 -0.00109 -0.00112 3.01771 D35 -1.02620 0.00018 0.00000 0.00067 0.00070 -1.02550 D36 1.11212 -0.00002 0.00000 -0.00149 -0.00149 1.11063 D37 0.83704 0.00022 0.00000 -0.01083 -0.01090 0.82614 D38 -1.18245 0.00003 0.00000 -0.01156 -0.01160 -1.19405 D39 2.99272 0.00009 0.00000 -0.01149 -0.01158 2.98114 D40 -2.27679 0.00011 0.00000 -0.00187 -0.00187 -2.27866 D41 1.98691 -0.00008 0.00000 -0.00260 -0.00257 1.98434 D42 -0.12110 -0.00002 0.00000 -0.00253 -0.00255 -0.12365 D43 -1.18769 0.00016 0.00000 -0.02243 -0.02240 -1.21009 D44 3.07600 -0.00003 0.00000 -0.02316 -0.02310 3.05291 D45 0.96799 0.00003 0.00000 -0.02309 -0.02307 0.94491 D46 -0.72124 -0.00006 0.00000 -0.03623 -0.03622 -0.75746 D47 -2.88101 -0.00012 0.00000 -0.03661 -0.03657 -2.91758 D48 1.30471 -0.00007 0.00000 -0.03910 -0.03913 1.26558 D49 2.39298 0.00006 0.00000 -0.04495 -0.04497 2.34801 D50 0.23320 0.00000 0.00000 -0.04533 -0.04532 0.18789 D51 -1.86425 0.00005 0.00000 -0.04782 -0.04788 -1.91214 D52 1.20308 0.00004 0.00000 -0.03749 -0.03749 1.16560 D53 -0.95669 -0.00002 0.00000 -0.03787 -0.03784 -0.99453 D54 -3.05415 0.00004 0.00000 -0.04036 -0.04041 -3.09455 D55 -1.09436 0.00023 0.00000 -0.00186 -0.00194 -1.09630 D56 1.14582 0.00002 0.00000 -0.00415 -0.00419 1.14164 D57 3.04805 0.00017 0.00000 -0.00361 -0.00368 3.04437 D58 3.02194 -0.00005 0.00000 -0.00360 -0.00352 3.01843 D59 -1.02106 -0.00025 0.00000 -0.00590 -0.00576 -1.02682 D60 0.88117 -0.00010 0.00000 -0.00536 -0.00526 0.87591 D61 1.02099 0.00017 0.00000 0.00869 0.00874 1.02973 D62 -3.02201 -0.00004 0.00000 0.00639 0.00649 -3.01552 D63 -1.11978 0.00011 0.00000 0.00693 0.00700 -1.11278 D64 -0.12339 0.00001 0.00000 0.05067 0.05064 -0.07275 D65 2.05423 0.00001 0.00000 0.05357 0.05353 2.10776 D66 -2.21931 0.00005 0.00000 0.05396 0.05397 -2.16535 D67 -2.30708 0.00004 0.00000 0.05092 0.05092 -2.25616 D68 -0.12945 0.00004 0.00000 0.05382 0.05380 -0.07565 D69 1.88018 0.00007 0.00000 0.05420 0.05425 1.93443 D70 1.96293 0.00002 0.00000 0.05169 0.05164 2.01458 D71 -2.14263 0.00002 0.00000 0.05459 0.05453 -2.08810 D72 -0.13299 0.00006 0.00000 0.05498 0.05497 -0.07802 D73 -0.02150 -0.00008 0.00000 0.00982 0.00984 -0.01166 D74 -1.54063 -0.00018 0.00000 -0.00040 -0.00039 -1.54102 D75 1.69128 -0.00014 0.00000 0.00618 0.00619 1.69747 D76 1.51956 0.00011 0.00000 0.00632 0.00632 1.52588 D77 0.00044 0.00000 0.00000 -0.00391 -0.00392 -0.00348 D78 -3.05084 0.00005 0.00000 0.00268 0.00266 -3.04818 D79 -1.71395 0.00007 0.00000 0.00581 0.00582 -1.70813 D80 3.05011 -0.00004 0.00000 -0.00442 -0.00441 3.04569 D81 -0.00117 0.00000 0.00000 0.00217 0.00217 0.00100 D82 -1.85906 -0.00006 0.00000 0.00048 0.00055 -1.85851 D83 1.28041 -0.00008 0.00000 0.00024 0.00030 1.28071 D84 3.05477 -0.00004 0.00000 -0.00400 -0.00400 3.05077 D85 -0.08895 -0.00005 0.00000 -0.00423 -0.00424 -0.09319 D86 -0.00292 0.00002 0.00000 -0.00320 -0.00321 -0.00613 D87 3.13655 0.00000 0.00000 -0.00343 -0.00346 3.13310 D88 1.84904 0.00007 0.00000 0.00255 0.00249 1.85153 D89 -1.29126 0.00007 0.00000 0.00338 0.00333 -1.28792 D90 0.00489 -0.00002 0.00000 -0.00045 -0.00044 0.00445 D91 -3.13541 -0.00002 0.00000 0.00038 0.00040 -3.13501 D92 -3.05401 0.00001 0.00000 0.00535 0.00533 -3.04867 D93 0.08888 0.00002 0.00000 0.00618 0.00618 0.09506 D94 -0.00663 0.00003 0.00000 -0.00156 -0.00158 -0.00821 D95 3.13393 0.00003 0.00000 -0.00222 -0.00225 3.13168 D96 0.00593 -0.00003 0.00000 0.00286 0.00288 0.00881 D97 -3.13398 -0.00002 0.00000 0.00305 0.00308 -3.13090 Item Value Threshold Converged? Maximum Force 0.001663 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.111097 0.001800 NO RMS Displacement 0.022231 0.001200 NO Predicted change in Energy=-2.863779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004819 -2.280491 -2.804768 2 6 0 3.427880 -2.332851 -3.027939 3 6 0 2.476786 0.172155 -3.091160 4 6 0 1.435413 -0.801436 -2.887365 5 1 0 1.453048 -2.826992 -3.619008 6 1 0 1.715824 -2.738914 -1.825510 7 1 0 0.736896 -0.826386 -3.769094 8 1 0 0.829246 -0.588055 -1.971318 9 6 0 3.990367 -1.561086 -4.108010 10 1 0 5.109712 -1.561770 -4.090986 11 1 0 3.656594 -1.971967 -5.101034 12 6 0 3.469904 -0.066128 -4.108689 13 1 0 4.338786 0.634536 -4.012307 14 1 0 3.029180 0.068485 -5.135196 15 1 0 2.547574 1.069948 -2.466874 16 1 0 4.085308 -2.920241 -2.377996 17 6 0 3.612050 -0.047604 -0.693978 18 1 0 2.622443 0.313777 -0.416393 19 6 0 4.109329 -1.313125 -0.663900 20 1 0 3.628092 -2.240119 -0.353285 21 6 0 5.556559 -1.245058 -1.021807 22 6 0 4.725767 0.870909 -1.073723 23 8 0 5.894215 0.103420 -1.257393 24 8 0 6.450699 -2.063731 -1.146614 25 8 0 4.827039 2.072752 -1.249095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441405 0.000000 3 C 2.514010 2.680230 0.000000 4 C 1.587025 2.516927 1.440094 0.000000 5 H 1.125212 2.119787 3.212716 2.153715 0.000000 6 H 1.119204 2.131164 3.264239 2.227103 1.814785 7 H 2.156844 3.171773 2.117522 1.125164 2.130216 8 H 2.222825 3.303583 2.132218 1.118978 2.849009 9 C 2.481609 1.441724 2.515757 2.931695 2.877434 10 H 3.436754 2.133821 3.307331 3.940468 3.898043 11 H 2.845415 2.116665 3.166828 3.347256 2.789817 12 C 2.958055 2.511538 1.441675 2.484243 3.453963 13 H 3.924657 3.256396 2.128227 3.428861 4.523753 14 H 3.463798 3.219613 2.119899 2.889568 3.628609 15 H 3.410894 3.559323 1.095800 2.217159 4.208508 16 H 2.218074 1.095292 3.557929 3.430851 2.911632 17 C 3.467623 3.271643 2.661503 3.180717 4.576253 18 H 3.579947 3.804411 2.682471 2.959467 4.635586 19 C 3.154057 2.663249 3.280677 3.515032 4.252092 20 H 2.940478 2.683740 3.826294 3.646808 3.967390 21 C 4.106815 3.120759 3.971865 4.545432 5.107520 22 C 4.509035 3.970838 3.101004 4.112477 5.555505 23 O 4.817136 3.892694 3.878949 4.832855 5.821383 24 O 4.749980 3.570609 4.957058 5.456804 5.627772 25 O 5.416250 4.952906 3.539655 4.737933 6.403732 6 7 8 9 10 6 H 0.000000 7 H 2.897168 0.000000 8 H 2.330982 1.815855 0.000000 9 C 3.430836 3.352569 3.937630 0.000000 10 H 4.246943 4.445888 4.874782 1.119475 0.000000 11 H 3.883794 3.407500 4.438945 1.125311 1.816593 12 C 3.928548 2.857035 3.437126 1.582966 2.219511 13 H 4.800227 3.894491 4.239957 2.225154 2.329007 14 H 4.534360 2.814533 3.909076 2.152787 2.841957 15 H 3.951024 2.927527 2.438688 3.420135 4.015997 16 H 2.439791 4.187033 4.025720 2.202105 2.414370 17 C 3.481263 4.281280 3.109290 3.753581 4.009408 18 H 3.482311 4.011966 2.539026 4.360546 4.817345 19 C 3.018456 4.610038 3.604721 3.455073 3.578757 20 H 2.464348 4.693123 3.630549 3.832791 4.077470 21 C 4.198665 5.563454 4.866283 3.475267 3.117665 22 C 4.759807 5.104599 4.256422 3.957564 3.894767 23 O 5.085329 5.811293 5.161563 3.810674 3.378987 24 O 4.830716 6.407494 5.870136 3.882751 3.274070 25 O 5.758823 5.611120 4.856320 4.698744 4.622336 11 12 13 14 15 11 H 0.000000 12 C 2.156809 0.000000 13 H 2.905955 1.120346 0.000000 14 H 2.135009 1.125200 1.815589 0.000000 15 H 4.173964 2.199299 2.405492 2.890470 0.000000 16 H 2.915125 3.394110 3.920671 4.201196 4.277165 17 C 4.809085 3.417719 3.464789 4.480807 2.350573 18 H 5.314128 3.807305 3.997414 4.742648 2.186749 19 C 4.508569 3.718929 3.880446 4.802921 3.371770 20 H 4.755401 4.342156 4.707140 5.343690 4.073245 21 C 4.558328 3.908049 3.736165 5.003300 4.062200 22 C 5.044235 3.415589 2.973365 4.474132 2.593263 23 O 4.907928 3.746455 3.207958 4.821515 3.687415 24 O 4.842817 4.652897 4.466880 5.671149 5.176623 25 O 5.706762 3.820196 3.153125 4.727702 2.772104 16 17 18 19 20 16 H 0.000000 17 C 3.363322 0.000000 18 H 4.055458 1.089482 0.000000 19 C 2.349792 1.360050 2.217859 0.000000 20 H 2.184277 2.218885 2.745487 1.089674 0.000000 21 C 2.609610 2.307051 3.377207 1.492382 2.270694 22 C 4.060066 1.492728 2.272983 2.306069 3.376747 23 O 3.697354 2.355529 3.384674 2.354708 3.383031 24 O 2.800890 3.511065 4.565229 2.505681 2.937277 25 O 5.172481 2.506045 2.940684 3.510231 4.565173 21 22 23 24 25 21 C 0.000000 22 C 2.273813 0.000000 23 O 1.409932 1.409979 0.000000 24 O 1.218725 3.404823 2.240200 0.000000 25 O 3.404662 1.218785 2.239910 4.444915 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.354439 0.787632 -0.830690 2 6 0 -1.421770 1.342755 0.117791 3 6 0 -1.416394 -1.337438 0.130764 4 6 0 -2.383368 -0.798618 -0.790379 5 1 0 -3.409124 1.082539 -0.572288 6 1 0 -2.146767 1.131997 -1.875152 7 1 0 -3.429506 -1.044456 -0.456980 8 1 0 -2.248015 -1.196297 -1.827510 9 6 0 -1.385282 0.802102 1.453803 10 1 0 -0.528049 1.204962 2.050527 11 1 0 -2.336963 1.045011 2.003007 12 6 0 -1.324966 -0.779711 1.457040 13 1 0 -0.398149 -1.119548 1.986850 14 1 0 -2.211026 -1.084896 2.079803 15 1 0 -0.728836 -2.136769 -0.167749 16 1 0 -0.727006 2.140395 -0.166354 17 6 0 0.761890 -0.674942 -1.247559 18 1 0 0.282909 -1.361661 -1.944671 19 6 0 0.770812 0.685072 -1.243434 20 1 0 0.303905 1.383735 -1.937161 21 6 0 1.680549 1.133700 -0.148757 22 6 0 1.665195 -1.140056 -0.153965 23 8 0 2.210327 -0.008238 0.486239 24 8 0 2.036416 2.216021 0.283944 25 8 0 2.006165 -2.228782 0.274815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1508361 0.7181550 0.5894751 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1972428733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001949 0.000689 0.001097 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698242228168E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9999 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 0.000081341 -0.000100977 -0.000152229 2 6 -0.000008088 0.000047561 -0.000181940 3 6 0.000409157 0.000385116 0.000543278 4 6 -0.000094850 -0.000198778 0.000103107 5 1 0.000031724 -0.000066023 0.000039720 6 1 -0.000016648 0.000049641 0.000001758 7 1 -0.000004760 -0.000004529 0.000004949 8 1 0.000031779 0.000027528 0.000016076 9 6 -0.000268509 0.000039629 0.000240799 10 1 0.000002823 0.000023069 0.000119348 11 1 0.000028782 0.000039535 -0.000002301 12 6 0.000179277 -0.000159932 -0.000494460 13 1 0.000086024 -0.000085073 -0.000032287 14 1 -0.000009018 0.000047700 -0.000006297 15 1 -0.000338974 0.000011177 -0.000010608 16 1 0.000007224 -0.000070704 0.000049936 17 6 0.000748879 -0.000543563 -0.000356081 18 1 0.000036750 0.000095861 0.000028026 19 6 0.000005283 0.000451672 -0.000077003 20 1 -0.000076183 0.000117982 -0.000006190 21 6 -0.000391039 -0.000092485 0.000015951 22 6 -0.000417372 -0.000103249 0.000185953 23 8 0.000003218 0.000097370 -0.000048258 24 8 0.000016038 -0.000026393 0.000026520 25 8 -0.000042860 0.000017863 -0.000007766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748879 RMS 0.000198997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542775 RMS 0.000091695 Search for a saddle point. Step number 44 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 29 31 32 40 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00914 -0.00009 0.00141 0.00254 0.00540 Eigenvalues --- 0.00851 0.01250 0.01321 0.01517 0.01966 Eigenvalues --- 0.02154 0.02678 0.02799 0.03007 0.03394 Eigenvalues --- 0.03508 0.03589 0.03658 0.03682 0.03862 Eigenvalues --- 0.03894 0.03922 0.04183 0.04271 0.04416 Eigenvalues --- 0.05007 0.05113 0.05581 0.05601 0.06296 Eigenvalues --- 0.06824 0.06952 0.07243 0.08108 0.08367 Eigenvalues --- 0.08847 0.09331 0.10937 0.11710 0.14705 Eigenvalues --- 0.17508 0.18952 0.21541 0.26397 0.30696 Eigenvalues --- 0.31065 0.31958 0.32202 0.32298 0.32595 Eigenvalues --- 0.32747 0.33188 0.33589 0.33702 0.34301 Eigenvalues --- 0.34414 0.34918 0.38898 0.39667 0.41126 Eigenvalues --- 0.45500 0.46437 0.55299 0.57230 0.63609 Eigenvalues --- 1.07912 1.18759 1.43437 1.49376 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 A18 1 0.50904 0.49624 -0.20833 0.19101 -0.18621 D40 D49 D50 D23 D42 1 0.18011 -0.17919 -0.17504 0.17132 0.16735 RFO step: Lambda0=4.829704936D-06 Lambda=-1.37490933D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11591275 RMS(Int)= 0.02691109 Iteration 2 RMS(Cart)= 0.02669720 RMS(Int)= 0.00278058 Iteration 3 RMS(Cart)= 0.00061332 RMS(Int)= 0.00272304 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00272304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72386 -0.00015 0.00000 -0.00583 -0.00557 2.71829 R2 2.99904 -0.00002 0.00000 -0.00249 -0.00180 2.99724 R3 2.12634 -0.00001 0.00000 -0.00017 -0.00017 2.12617 R4 2.11499 -0.00001 0.00000 -0.00040 -0.00040 2.11458 R5 2.72446 -0.00018 0.00000 -0.00994 -0.00992 2.71454 R6 2.06980 0.00007 0.00000 0.00182 0.00182 2.07162 R7 5.03281 -0.00005 0.00000 0.01668 0.01644 5.04925 R8 2.72138 0.00021 0.00000 0.00423 0.00450 2.72588 R9 2.72437 0.00039 0.00000 0.01117 0.01113 2.73550 R10 2.07076 -0.00002 0.00000 -0.00183 -0.00183 2.06893 R11 5.02951 -0.00017 0.00000 -0.01046 -0.01055 5.01896 R12 2.12625 0.00000 0.00000 -0.00030 -0.00030 2.12595 R13 2.11456 0.00000 0.00000 0.00261 0.00261 2.11717 R14 2.11550 0.00000 0.00000 0.00390 0.00390 2.11940 R15 2.12653 -0.00002 0.00000 -0.00038 -0.00038 2.12615 R16 2.99137 -0.00009 0.00000 0.00357 0.00353 2.99490 R17 2.11715 0.00001 0.00000 -0.00277 -0.00277 2.11438 R18 2.12632 0.00001 0.00000 -0.00051 -0.00051 2.12581 R19 2.05882 0.00001 0.00000 0.00040 0.00040 2.05923 R20 2.57012 -0.00054 0.00000 0.00052 -0.00003 2.57009 R21 2.82085 -0.00045 0.00000 0.00498 0.00496 2.82581 R22 2.05919 -0.00007 0.00000 -0.00104 -0.00104 2.05814 R23 2.82019 -0.00033 0.00000 0.00264 0.00272 2.82291 R24 2.66438 0.00009 0.00000 -0.00058 -0.00063 2.66375 R25 2.30306 0.00003 0.00000 0.00025 0.00025 2.30330 R26 2.66448 -0.00004 0.00000 -0.00073 -0.00084 2.66364 R27 2.30317 0.00002 0.00000 -0.00028 -0.00028 2.30289 A1 1.96061 -0.00004 0.00000 0.00003 -0.01253 1.94809 A2 1.93312 -0.00001 0.00000 -0.00643 -0.00371 1.92941 A3 1.95575 0.00003 0.00000 0.00781 0.01167 1.96742 A4 1.81218 0.00009 0.00000 0.01277 0.01595 1.82813 A5 1.91200 -0.00005 0.00000 -0.01627 -0.01137 1.90064 A6 1.88346 -0.00001 0.00000 0.00226 0.00045 1.88391 A7 2.07342 0.00005 0.00000 0.00903 0.00495 2.07837 A8 2.11788 -0.00004 0.00000 0.00147 0.00367 2.12155 A9 1.67224 0.00003 0.00000 0.05434 0.05521 1.72746 A10 2.09145 -0.00001 0.00000 -0.01052 -0.00869 2.08275 A11 1.93927 -0.00010 0.00000 -0.06123 -0.06183 1.87745 A12 1.07586 0.00004 0.00000 -0.00148 -0.00112 1.07474 A13 2.07862 -0.00007 0.00000 -0.00102 -0.00535 2.07328 A14 2.11764 -0.00009 0.00000 -0.01978 -0.01707 2.10057 A15 1.69629 -0.00001 0.00000 -0.05100 -0.04999 1.64630 A16 2.08635 0.00016 0.00000 0.02154 0.02290 2.10925 A17 1.90522 -0.00001 0.00000 0.05628 0.05555 1.96076 A18 1.07807 0.00005 0.00000 0.01591 0.01535 1.09342 A19 1.95841 0.00004 0.00000 0.01145 -0.00161 1.95680 A20 1.81611 -0.00001 0.00000 -0.00627 -0.00264 1.81347 A21 1.90654 0.00000 0.00000 0.01074 0.01551 1.92205 A22 1.93160 0.00000 0.00000 0.00900 0.01236 1.94395 A23 1.95914 -0.00004 0.00000 -0.01719 -0.01357 1.94558 A24 1.88541 0.00001 0.00000 -0.00734 -0.00926 1.87615 A25 1.95885 -0.00007 0.00000 -0.02099 -0.01705 1.94180 A26 1.92827 -0.00005 0.00000 0.01110 0.01488 1.94315 A27 1.95799 0.00021 0.00000 0.01764 0.00322 1.96121 A28 1.88574 0.00006 0.00000 -0.00541 -0.00750 1.87824 A29 1.90640 -0.00010 0.00000 0.00737 0.01301 1.91941 A30 1.82031 -0.00004 0.00000 -0.00943 -0.00589 1.81442 A31 1.96306 -0.00020 0.00000 -0.00633 -0.01977 1.94329 A32 1.94998 0.00009 0.00000 0.01373 0.01781 1.96779 A33 1.93296 0.00008 0.00000 -0.00816 -0.00523 1.92774 A34 1.91304 0.00000 0.00000 -0.01859 -0.01294 1.90010 A35 1.81538 0.00008 0.00000 0.01482 0.01780 1.83319 A36 1.88329 -0.00004 0.00000 0.00464 0.00271 1.88601 A37 1.38437 0.00003 0.00000 -0.01463 -0.01319 1.37117 A38 1.82628 0.00004 0.00000 0.00151 -0.00155 1.82473 A39 1.60911 -0.00012 0.00000 0.01712 0.01823 1.62735 A40 2.25897 -0.00005 0.00000 0.00586 0.00565 2.26462 A41 2.13935 -0.00016 0.00000 -0.00726 -0.00721 2.13214 A42 1.88114 0.00021 0.00000 0.00120 0.00139 1.88254 A43 1.81635 0.00009 0.00000 0.00021 -0.00317 1.81317 A44 1.38401 -0.00002 0.00000 0.02107 0.02253 1.40654 A45 1.62354 -0.00007 0.00000 -0.04929 -0.04797 1.57556 A46 2.26063 -0.00005 0.00000 -0.00167 -0.00197 2.25866 A47 1.88265 0.00001 0.00000 -0.00235 -0.00248 1.88018 A48 2.13582 0.00004 0.00000 0.00626 0.00642 2.14223 A49 1.89223 -0.00003 0.00000 0.00189 0.00198 1.89422 A50 2.35377 0.00000 0.00000 -0.00161 -0.00165 2.35212 A51 2.03717 0.00003 0.00000 -0.00028 -0.00033 2.03685 A52 1.89282 -0.00006 0.00000 -0.00124 -0.00128 1.89154 A53 2.35374 -0.00002 0.00000 -0.00034 -0.00032 2.35342 A54 2.03662 0.00008 0.00000 0.00158 0.00160 2.03822 A55 1.87588 -0.00014 0.00000 0.00053 0.00039 1.87628 D1 -0.77170 -0.00002 0.00000 -0.14152 -0.13920 -0.91090 D2 2.33802 -0.00003 0.00000 -0.14240 -0.14203 2.19600 D3 1.28739 -0.00010 0.00000 -0.17527 -0.17462 1.11276 D4 1.24593 0.00006 0.00000 -0.12971 -0.12945 1.11648 D5 -1.92754 0.00005 0.00000 -0.13059 -0.13227 -2.05981 D6 -2.97817 -0.00003 0.00000 -0.16346 -0.16487 3.14015 D7 -2.93301 0.00005 0.00000 -0.12599 -0.12351 -3.05652 D8 0.17671 0.00004 0.00000 -0.12687 -0.12633 0.05038 D9 -0.87393 -0.00004 0.00000 -0.15974 -0.15893 -1.03285 D10 -0.05800 0.00000 0.00000 0.27080 0.26998 0.21198 D11 2.03097 0.00002 0.00000 0.28371 0.28234 2.31331 D12 -2.24221 0.00003 0.00000 0.27687 0.27718 -1.96502 D13 -2.14753 -0.00001 0.00000 0.27066 0.27126 -1.87627 D14 -0.05856 0.00000 0.00000 0.28357 0.28362 0.22506 D15 1.95145 0.00001 0.00000 0.27673 0.27846 2.22991 D16 2.12748 -0.00002 0.00000 0.26872 0.26775 2.39523 D17 -2.06674 0.00000 0.00000 0.28164 0.28010 -1.78664 D18 -0.05673 0.00001 0.00000 0.27480 0.27495 0.21822 D19 2.99570 0.00001 0.00000 -0.14965 -0.15268 2.84302 D20 -1.18159 0.00000 0.00000 -0.16302 -0.16354 -1.34513 D21 0.84144 0.00004 0.00000 -0.15686 -0.15932 0.68212 D22 -0.11451 0.00001 0.00000 -0.14900 -0.15015 -0.26466 D23 1.99137 0.00000 0.00000 -0.16237 -0.16101 1.83037 D24 -2.26878 0.00005 0.00000 -0.15621 -0.15678 -2.42556 D25 1.08210 0.00002 0.00000 -0.18117 -0.18175 0.90035 D26 -3.09520 0.00001 0.00000 -0.19453 -0.19262 2.99537 D27 -1.07216 0.00005 0.00000 -0.18837 -0.18839 -1.26056 D28 -1.12513 -0.00004 0.00000 -0.06431 -0.06114 -1.18627 D29 1.11484 -0.00010 0.00000 -0.06246 -0.05909 1.05575 D30 -3.03222 -0.00005 0.00000 -0.04790 -0.04512 -3.07734 D31 1.03807 0.00000 0.00000 -0.04845 -0.05169 0.98638 D32 -3.00514 -0.00006 0.00000 -0.04659 -0.04964 -3.05477 D33 -0.86901 -0.00001 0.00000 -0.03204 -0.03567 -0.90468 D34 3.01771 0.00004 0.00000 -0.03507 -0.03488 2.98284 D35 -1.02550 -0.00002 0.00000 -0.03321 -0.03282 -1.05832 D36 1.11063 0.00003 0.00000 -0.01866 -0.01886 1.09177 D37 0.82614 0.00000 0.00000 -0.14037 -0.14207 0.68407 D38 -1.19405 -0.00001 0.00000 -0.14534 -0.14565 -1.33971 D39 2.98114 0.00000 0.00000 -0.13053 -0.13314 2.84800 D40 -2.27866 -0.00003 0.00000 -0.16431 -0.16393 -2.44259 D41 1.98434 -0.00004 0.00000 -0.16928 -0.16752 1.81681 D42 -0.12365 -0.00003 0.00000 -0.15447 -0.15501 -0.27866 D43 -1.21009 0.00004 0.00000 -0.17356 -0.17340 -1.38350 D44 3.05291 0.00003 0.00000 -0.17854 -0.17699 2.87591 D45 0.94491 0.00004 0.00000 -0.16373 -0.16448 0.78044 D46 -0.75746 0.00001 0.00000 -0.15721 -0.15411 -0.91157 D47 -2.91758 0.00009 0.00000 -0.13837 -0.13557 -3.05315 D48 1.26558 0.00003 0.00000 -0.14791 -0.14748 1.11810 D49 2.34801 0.00003 0.00000 -0.13459 -0.13299 2.21502 D50 0.18789 0.00011 0.00000 -0.11575 -0.11445 0.07344 D51 -1.91214 0.00005 0.00000 -0.12528 -0.12636 -2.03850 D52 1.16560 -0.00005 0.00000 -0.18256 -0.18177 0.98382 D53 -0.99453 0.00003 0.00000 -0.16372 -0.16323 -1.15775 D54 -3.09455 -0.00003 0.00000 -0.17325 -0.17514 3.01349 D55 -1.09630 -0.00002 0.00000 -0.06708 -0.07019 -1.16649 D56 1.14164 -0.00007 0.00000 -0.06376 -0.06662 1.07502 D57 3.04437 0.00012 0.00000 -0.05736 -0.06005 2.98432 D58 3.01843 0.00006 0.00000 -0.06201 -0.05882 2.95961 D59 -1.02682 0.00002 0.00000 -0.05869 -0.05524 -1.08207 D60 0.87591 0.00021 0.00000 -0.05229 -0.04868 0.82723 D61 1.02973 -0.00013 0.00000 -0.06452 -0.06513 0.96460 D62 -3.01552 -0.00017 0.00000 -0.06121 -0.06156 -3.07708 D63 -1.11278 0.00001 0.00000 -0.05480 -0.05499 -1.16778 D64 -0.07275 0.00006 0.00000 0.29010 0.28910 0.21634 D65 2.10776 0.00003 0.00000 0.28938 0.28859 2.39635 D66 -2.16535 0.00002 0.00000 0.29404 0.29493 -1.87042 D67 -2.25616 0.00008 0.00000 0.29920 0.29919 -1.95697 D68 -0.07565 0.00004 0.00000 0.29848 0.29869 0.22304 D69 1.93443 0.00004 0.00000 0.30314 0.30502 2.23945 D70 2.01458 0.00008 0.00000 0.30690 0.30505 2.31962 D71 -2.08810 0.00005 0.00000 0.30618 0.30454 -1.78356 D72 -0.07802 0.00004 0.00000 0.31084 0.31088 0.23286 D73 -0.01166 -0.00002 0.00000 0.07788 0.07767 0.06601 D74 -1.54102 -0.00006 0.00000 0.05037 0.05109 -1.48993 D75 1.69747 -0.00006 0.00000 0.02342 0.02363 1.72109 D76 1.52588 0.00004 0.00000 0.06123 0.06031 1.58619 D77 -0.00348 0.00001 0.00000 0.03372 0.03373 0.03024 D78 -3.04818 0.00000 0.00000 0.00678 0.00626 -3.04192 D79 -1.70813 0.00003 0.00000 0.05826 0.05785 -1.65028 D80 3.04569 0.00000 0.00000 0.03075 0.03127 3.07696 D81 0.00100 -0.00001 0.00000 0.00381 0.00381 0.00480 D82 -1.85851 0.00000 0.00000 -0.00834 -0.00604 -1.86454 D83 1.28071 -0.00003 0.00000 -0.00588 -0.00395 1.27676 D84 3.05077 0.00002 0.00000 -0.00260 -0.00257 3.04821 D85 -0.09319 0.00000 0.00000 -0.00014 -0.00048 -0.09367 D86 -0.00613 0.00002 0.00000 -0.00068 -0.00112 -0.00724 D87 3.13310 0.00000 0.00000 0.00178 0.00097 3.13407 D88 1.85153 0.00006 0.00000 -0.02310 -0.02529 1.82624 D89 -1.28792 0.00004 0.00000 -0.02521 -0.02702 -1.31495 D90 0.00445 -0.00001 0.00000 -0.00573 -0.00531 -0.00086 D91 -3.13501 -0.00003 0.00000 -0.00784 -0.00704 3.14114 D92 -3.04867 -0.00001 0.00000 -0.02985 -0.03001 -3.07868 D93 0.09506 -0.00003 0.00000 -0.03196 -0.03174 0.06332 D94 -0.00821 0.00002 0.00000 0.00519 0.00451 -0.00370 D95 3.13168 0.00004 0.00000 0.00686 0.00588 3.13757 D96 0.00881 -0.00003 0.00000 -0.00293 -0.00223 0.00658 D97 -3.13090 -0.00001 0.00000 -0.00488 -0.00389 -3.13479 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.613444 0.001800 NO RMS Displacement 0.134308 0.001200 NO Predicted change in Energy=-2.251549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008734 -2.296285 -2.913874 2 6 0 3.442607 -2.312890 -3.027382 3 6 0 2.455198 0.171510 -3.086264 4 6 0 1.450033 -0.817649 -2.783050 5 1 0 1.533763 -2.700034 -3.850510 6 1 0 1.636457 -2.902157 -2.049891 7 1 0 0.603331 -0.782136 -3.522960 8 1 0 1.013272 -0.659385 -1.763540 9 6 0 4.073526 -1.494674 -4.025340 10 1 0 5.166183 -1.361301 -3.810487 11 1 0 3.981215 -1.953038 -5.048696 12 6 0 3.374728 -0.080172 -4.175558 13 1 0 4.165462 0.706397 -4.264697 14 1 0 2.821149 -0.130581 -5.153555 15 1 0 2.526649 1.087990 -2.491609 16 1 0 4.064836 -2.909605 -2.350227 17 6 0 3.631238 -0.003393 -0.711344 18 1 0 2.665812 0.425070 -0.443373 19 6 0 4.061845 -1.291334 -0.637343 20 1 0 3.524624 -2.182679 -0.316274 21 6 0 5.511395 -1.307697 -0.997954 22 6 0 4.790262 0.844473 -1.128324 23 8 0 5.916126 0.011317 -1.286673 24 8 0 6.363626 -2.174356 -1.088579 25 8 0 4.951460 2.032635 -1.345938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438455 0.000000 3 C 2.513774 2.674077 0.000000 4 C 1.586072 2.503157 1.442474 0.000000 5 H 1.125122 2.114500 3.111090 2.165608 0.000000 6 H 1.118990 2.136563 3.345420 2.217532 1.814836 7 H 2.153784 3.263479 2.128275 1.125003 2.156693 8 H 2.234649 3.198913 2.125826 1.120361 2.964896 9 C 2.478165 1.436473 2.505398 2.980665 2.816710 10 H 3.412857 2.118841 3.197412 3.893707 3.871470 11 H 2.926767 2.122570 3.270103 3.581779 2.825539 12 C 2.892912 2.511562 1.447564 2.487449 3.218460 13 H 3.936025 3.342090 2.144717 3.448413 4.324484 14 H 3.219699 3.109549 2.121054 2.823352 3.155531 15 H 3.449617 3.562585 1.094831 2.208053 4.145064 16 H 2.218427 1.096256 3.553303 3.376509 2.949763 17 C 3.569455 3.276185 2.655920 3.116510 4.639573 18 H 3.733751 3.844078 2.663367 2.914885 4.759874 19 C 3.226110 2.671950 3.273903 3.413209 4.324359 20 H 3.009710 2.715472 3.789291 3.500316 4.089256 21 C 4.112991 3.067389 3.986155 4.463337 5.088933 22 C 4.559545 3.923205 3.120726 4.081409 5.529794 23 O 4.820842 3.814486 3.904128 4.782501 5.755849 24 O 4.723522 3.508632 4.976911 5.371711 5.588576 25 O 5.464212 4.897702 3.567050 4.738080 6.352299 6 7 8 9 10 6 H 0.000000 7 H 2.780606 0.000000 8 H 2.345289 1.810712 0.000000 9 C 3.438417 3.578037 3.895973 0.000000 10 H 4.234725 4.608440 4.682878 1.121538 0.000000 11 H 3.923206 3.887027 4.612426 1.125112 1.813136 12 C 3.937467 2.932453 3.424879 1.584834 2.232460 13 H 4.931824 3.931244 4.249406 2.215956 2.341607 14 H 4.326414 2.828795 3.878177 2.168426 2.969459 15 H 4.112034 2.874058 2.423575 3.378655 3.834788 16 H 2.446892 4.228882 3.836631 2.192740 2.396367 17 C 3.764796 4.204741 2.896755 3.660889 3.715462 18 H 3.835480 3.898080 2.376925 4.300880 4.558556 19 C 3.236131 4.532922 3.310812 3.394114 3.360551 20 H 2.662376 4.558322 3.274430 3.812062 3.947012 21 C 4.320187 5.544453 4.608638 3.356709 2.834147 22 C 4.983272 5.090238 4.114698 3.791836 3.492958 23 O 5.233201 5.818620 4.971440 3.628151 2.969197 24 O 4.878518 6.406675 5.601518 3.785643 3.082810 25 O 5.986398 5.618593 4.788600 4.515736 4.199870 11 12 13 14 15 11 H 0.000000 12 C 2.153561 0.000000 13 H 2.778704 1.118882 0.000000 14 H 2.162891 1.124931 1.815979 0.000000 15 H 4.231111 2.218000 2.444414 2.942380 0.000000 16 H 2.864219 3.437117 4.092774 4.138645 4.285647 17 C 4.768252 3.474547 3.662720 4.517263 2.362325 18 H 5.347400 3.832367 4.114683 4.745387 2.157336 19 C 4.461434 3.802369 4.142387 4.825230 3.384717 20 H 4.759940 4.397394 4.934317 5.301441 4.052815 21 C 4.377948 4.021111 4.066906 5.088423 4.108409 22 C 4.883640 3.484873 3.200981 4.585916 2.653637 23 O 4.664267 3.848731 3.523718 4.954977 3.754950 24 O 4.626812 4.780016 4.818547 5.766298 5.228172 25 O 5.526064 3.867401 3.300887 4.869875 2.843348 16 17 18 19 20 16 H 0.000000 17 C 3.364523 0.000000 18 H 4.088205 1.089696 0.000000 19 C 2.356434 1.360033 2.220940 0.000000 20 H 2.226481 2.217370 2.748466 1.089122 0.000000 21 C 2.547015 2.306154 3.377482 1.493822 2.275421 22 C 4.014025 1.495355 2.271199 2.309400 3.380076 23 O 3.618039 2.356254 3.383325 2.357305 3.387414 24 O 2.723377 3.510176 4.565867 2.506300 2.942186 25 O 5.120590 2.508209 2.936508 3.513160 4.567816 21 22 23 24 25 21 C 0.000000 22 C 2.273514 0.000000 23 O 1.409597 1.409536 0.000000 24 O 1.218856 3.404466 2.239791 0.000000 25 O 3.404767 1.218635 2.240495 4.445135 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.396388 0.884119 -0.689255 2 6 0 -1.365321 1.337635 0.205382 3 6 0 -1.458009 -1.329913 0.043253 4 6 0 -2.333862 -0.685983 -0.904885 5 1 0 -3.413724 1.072129 -0.247012 6 1 0 -2.355680 1.388896 -1.687093 7 1 0 -3.399786 -1.019904 -0.770964 8 1 0 -2.038059 -0.918688 -1.960137 9 6 0 -1.224730 0.704325 1.487025 10 1 0 -0.224516 0.926837 1.942995 11 1 0 -2.013500 1.058099 2.207138 12 6 0 -1.449552 -0.862751 1.413336 13 1 0 -0.672211 -1.369591 2.038437 14 1 0 -2.451576 -1.036706 1.894124 15 1 0 -0.802965 -2.147296 -0.275270 16 1 0 -0.665867 2.131744 -0.080858 17 6 0 0.762364 -0.677231 -1.259768 18 1 0 0.295838 -1.368906 -1.960750 19 6 0 0.773018 0.682757 -1.256794 20 1 0 0.294304 1.379505 -1.943497 21 6 0 1.674008 1.128120 -0.151636 22 6 0 1.651125 -1.145279 -0.152012 23 8 0 2.189997 -0.014032 0.493505 24 8 0 2.032296 2.210022 0.280483 25 8 0 1.984185 -2.234853 0.280388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1513755 0.7237883 0.5940247 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.8254752766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 -0.018293 -0.001017 0.006666 Ang= -2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.658044844835E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 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 -0.002151202 0.000218183 0.001517624 2 6 -0.000078910 -0.004812318 0.003787836 3 6 0.001448012 0.000412748 -0.004787523 4 6 -0.000102903 -0.001097743 -0.000555055 5 1 -0.000248038 0.000739087 -0.000175039 6 1 0.000384628 0.000236777 0.000112622 7 1 0.000509414 -0.000254363 -0.000431342 8 1 -0.000085428 -0.000547048 -0.000154439 9 6 0.002365685 0.005185713 -0.004536631 10 1 0.000182333 0.000512418 -0.000273282 11 1 -0.000454646 0.000224049 -0.000092222 12 6 -0.002785861 -0.000101088 0.005498216 13 1 -0.000350434 0.000122288 0.000667949 14 1 0.000152059 -0.000868069 0.000416479 15 1 0.001999941 0.000351170 -0.000809067 16 1 -0.000885526 -0.000593475 0.000272137 17 6 0.001867649 0.001045465 -0.000946641 18 1 0.000161027 -0.000390902 0.000316581 19 6 0.000739518 0.001799183 -0.002040666 20 1 0.000435995 -0.000202090 0.000443826 21 6 -0.001200912 -0.000486928 0.000776832 22 6 -0.001992720 -0.001172329 0.001259470 23 8 0.000053525 -0.000147735 -0.000095535 24 8 0.000085160 -0.000031995 -0.000152045 25 8 -0.000048363 -0.000140997 -0.000020084 ------------------------------------------------------------------- Cartesian Forces: Max 0.005498216 RMS 0.001614770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005765090 RMS 0.000789893 Search for a saddle point. Step number 45 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 34 37 38 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00958 -0.00021 0.00023 0.00207 0.00548 Eigenvalues --- 0.00816 0.01241 0.01311 0.01539 0.01961 Eigenvalues --- 0.02131 0.02674 0.02798 0.03002 0.03388 Eigenvalues --- 0.03512 0.03567 0.03659 0.03688 0.03860 Eigenvalues --- 0.03891 0.03929 0.04169 0.04277 0.04506 Eigenvalues --- 0.05023 0.05112 0.05539 0.05585 0.06317 Eigenvalues --- 0.06829 0.06950 0.07241 0.08111 0.08366 Eigenvalues --- 0.08850 0.09329 0.10938 0.11668 0.14622 Eigenvalues --- 0.17415 0.18926 0.21532 0.26380 0.30669 Eigenvalues --- 0.31068 0.31937 0.32202 0.32298 0.32595 Eigenvalues --- 0.32747 0.33215 0.33589 0.33699 0.34258 Eigenvalues --- 0.34411 0.34886 0.38942 0.39643 0.41109 Eigenvalues --- 0.45339 0.46444 0.55137 0.57203 0.63573 Eigenvalues --- 1.07907 1.18746 1.43434 1.49367 Eigenvectors required to have negative eigenvalues: R7 R11 D51 A18 D23 1 0.53706 0.50616 -0.18824 -0.18298 0.18150 D41 D5 D40 D49 A12 1 0.17681 -0.16805 0.16655 -0.16463 -0.16133 RFO step: Lambda0=1.633282750D-05 Lambda=-6.74100271D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10164867 RMS(Int)= 0.00366706 Iteration 2 RMS(Cart)= 0.00526166 RMS(Int)= 0.00113217 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00113216 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71829 0.00120 0.00000 -0.00126 -0.00132 2.71696 R2 2.99724 -0.00113 0.00000 0.00052 0.00084 2.99808 R3 2.12617 -0.00001 0.00000 -0.00023 -0.00023 2.12594 R4 2.11458 -0.00017 0.00000 0.00063 0.00063 2.11521 R5 2.71454 0.00570 0.00000 0.00807 0.00781 2.72235 R6 2.07162 -0.00001 0.00000 0.00033 0.00033 2.07195 R7 5.04925 -0.00057 0.00000 -0.00114 -0.00165 5.04761 R8 2.72588 0.00116 0.00000 -0.00095 -0.00067 2.72521 R9 2.73550 -0.00577 0.00000 0.00233 0.00275 2.73825 R10 2.06893 -0.00001 0.00000 0.00122 0.00122 2.07015 R11 5.01896 0.00045 0.00000 0.05319 0.05345 5.07241 R12 2.12595 -0.00011 0.00000 -0.00029 -0.00029 2.12566 R13 2.11717 -0.00018 0.00000 -0.00173 -0.00173 2.11545 R14 2.11940 0.00019 0.00000 0.00127 0.00127 2.12067 R15 2.12615 0.00003 0.00000 -0.00023 -0.00023 2.12592 R16 2.99490 -0.00153 0.00000 -0.00732 -0.00712 2.98778 R17 2.11438 -0.00021 0.00000 0.00041 0.00041 2.11479 R18 2.12581 -0.00040 0.00000 -0.00028 -0.00028 2.12553 R19 2.05923 -0.00022 0.00000 0.00003 0.00003 2.05926 R20 2.57009 -0.00033 0.00000 -0.00088 -0.00142 2.56867 R21 2.82581 -0.00248 0.00000 -0.00670 -0.00667 2.81915 R22 2.05814 0.00008 0.00000 -0.00048 -0.00048 2.05767 R23 2.82291 -0.00136 0.00000 -0.00262 -0.00267 2.82025 R24 2.66375 -0.00019 0.00000 0.00105 0.00103 2.66479 R25 2.30330 0.00009 0.00000 -0.00024 -0.00024 2.30307 R26 2.66364 0.00016 0.00000 0.00021 0.00025 2.66389 R27 2.30289 -0.00014 0.00000 0.00008 0.00008 2.30297 A1 1.94809 -0.00041 0.00000 0.01401 0.01161 1.95970 A2 1.92941 0.00040 0.00000 0.00263 0.00312 1.93252 A3 1.96742 -0.00006 0.00000 -0.00961 -0.00879 1.95863 A4 1.82813 -0.00065 0.00000 -0.00900 -0.00761 1.82052 A5 1.90064 0.00052 0.00000 0.00041 0.00058 1.90122 A6 1.88391 0.00018 0.00000 0.00131 0.00092 1.88483 A7 2.07837 -0.00072 0.00000 0.01636 0.01713 2.09550 A8 2.12155 0.00005 0.00000 -0.01827 -0.01861 2.10294 A9 1.72746 0.00056 0.00000 0.03878 0.03787 1.76533 A10 2.08275 0.00066 0.00000 0.00147 0.00091 2.08366 A11 1.87745 -0.00106 0.00000 -0.06558 -0.06643 1.81101 A12 1.07474 0.00037 0.00000 0.00416 0.00684 1.08158 A13 2.07328 0.00024 0.00000 -0.00184 -0.00123 2.07205 A14 2.10057 0.00086 0.00000 -0.00079 -0.00067 2.09989 A15 1.64630 0.00009 0.00000 0.02177 0.02056 1.66686 A16 2.10925 -0.00110 0.00000 0.00212 0.00071 2.10996 A17 1.96076 -0.00037 0.00000 -0.01951 -0.02028 1.94048 A18 1.09342 0.00030 0.00000 -0.03620 -0.03462 1.05879 A19 1.95680 0.00068 0.00000 0.00316 0.00156 1.95835 A20 1.81347 -0.00026 0.00000 -0.00368 -0.00261 1.81085 A21 1.92205 -0.00067 0.00000 -0.00638 -0.00641 1.91564 A22 1.94395 -0.00033 0.00000 -0.00594 -0.00546 1.93849 A23 1.94558 0.00026 0.00000 0.00499 0.00540 1.95098 A24 1.87615 0.00026 0.00000 0.00734 0.00708 1.88323 A25 1.94180 0.00080 0.00000 -0.00538 -0.00499 1.93681 A26 1.94315 0.00044 0.00000 -0.00204 -0.00183 1.94132 A27 1.96121 -0.00148 0.00000 0.00720 0.00616 1.96736 A28 1.87824 -0.00014 0.00000 0.00459 0.00440 1.88264 A29 1.91941 0.00009 0.00000 -0.00089 -0.00129 1.91811 A30 1.81442 0.00031 0.00000 -0.00333 -0.00222 1.81219 A31 1.94329 0.00226 0.00000 0.00438 0.00333 1.94662 A32 1.96779 -0.00103 0.00000 -0.00303 -0.00274 1.96506 A33 1.92774 -0.00038 0.00000 -0.00413 -0.00383 1.92390 A34 1.90010 -0.00049 0.00000 0.00045 0.00013 1.90022 A35 1.83319 -0.00108 0.00000 -0.00276 -0.00172 1.83146 A36 1.88601 0.00068 0.00000 0.00520 0.00502 1.89103 A37 1.37117 0.00017 0.00000 0.04227 0.04456 1.41574 A38 1.82473 0.00009 0.00000 -0.00834 -0.01344 1.81129 A39 1.62735 -0.00009 0.00000 -0.06491 -0.06302 1.56432 A40 2.26462 -0.00022 0.00000 -0.00179 -0.00268 2.26194 A41 2.13214 0.00005 0.00000 0.00152 0.00236 2.13450 A42 1.88254 0.00015 0.00000 0.00231 0.00214 1.88467 A43 1.81317 0.00009 0.00000 0.01881 0.01335 1.82653 A44 1.40654 -0.00007 0.00000 -0.03164 -0.02934 1.37720 A45 1.57556 0.00007 0.00000 0.03281 0.03487 1.61043 A46 2.25866 0.00010 0.00000 -0.00007 -0.00058 2.25809 A47 1.88018 0.00027 0.00000 -0.00098 -0.00090 1.87928 A48 2.14223 -0.00039 0.00000 0.00011 0.00050 2.14273 A49 1.89422 -0.00034 0.00000 -0.00021 -0.00036 1.89386 A50 2.35212 0.00026 0.00000 0.00215 0.00222 2.35434 A51 2.03685 0.00008 0.00000 -0.00195 -0.00190 2.03495 A52 1.89154 0.00013 0.00000 -0.00009 -0.00013 1.89142 A53 2.35342 -0.00009 0.00000 0.00129 0.00130 2.35472 A54 2.03822 -0.00004 0.00000 -0.00120 -0.00118 2.03704 A55 1.87628 -0.00021 0.00000 -0.00089 -0.00102 1.87526 D1 -0.91090 0.00111 0.00000 0.07954 0.07909 -0.83181 D2 2.19600 0.00064 0.00000 0.06458 0.06360 2.25960 D3 1.11276 -0.00012 0.00000 0.03327 0.03144 1.14421 D4 1.11648 0.00031 0.00000 0.07863 0.07878 1.19526 D5 -2.05981 -0.00017 0.00000 0.06366 0.06329 -1.99651 D6 3.14015 -0.00093 0.00000 0.03235 0.03114 -3.11191 D7 -3.05652 0.00079 0.00000 0.07557 0.07614 -2.98038 D8 0.05038 0.00031 0.00000 0.06061 0.06065 0.11103 D9 -1.03285 -0.00045 0.00000 0.02929 0.02850 -1.00436 D10 0.21198 0.00008 0.00000 -0.08921 -0.08944 0.12255 D11 2.31331 -0.00012 0.00000 -0.09695 -0.09678 2.21653 D12 -1.96502 -0.00026 0.00000 -0.09322 -0.09280 -2.05782 D13 -1.87627 0.00020 0.00000 -0.09431 -0.09467 -1.97093 D14 0.22506 0.00001 0.00000 -0.10205 -0.10200 0.12305 D15 2.22991 -0.00013 0.00000 -0.09832 -0.09802 2.13189 D16 2.39523 0.00009 0.00000 -0.09147 -0.09218 2.30305 D17 -1.78664 -0.00011 0.00000 -0.09921 -0.09952 -1.88615 D18 0.21822 -0.00025 0.00000 -0.09548 -0.09554 0.12268 D19 2.84302 -0.00059 0.00000 -0.01761 -0.01836 2.82466 D20 -1.34513 0.00007 0.00000 -0.01681 -0.01738 -1.36252 D21 0.68212 -0.00020 0.00000 -0.01772 -0.01745 0.66467 D22 -0.26466 -0.00011 0.00000 -0.00258 -0.00265 -0.26730 D23 1.83037 0.00055 0.00000 -0.00178 -0.00167 1.82870 D24 -2.42556 0.00027 0.00000 -0.00269 -0.00173 -2.42729 D25 0.90035 -0.00013 0.00000 -0.02882 -0.02736 0.87298 D26 2.99537 0.00053 0.00000 -0.02802 -0.02638 2.96899 D27 -1.26056 0.00026 0.00000 -0.02893 -0.02645 -1.28701 D28 -1.18627 0.00025 0.00000 0.15754 0.15880 -1.02747 D29 1.05575 0.00034 0.00000 0.15136 0.15249 1.20825 D30 -3.07734 -0.00006 0.00000 0.14832 0.14866 -2.92868 D31 0.98638 -0.00073 0.00000 0.16823 0.16826 1.15464 D32 -3.05477 -0.00064 0.00000 0.16205 0.16194 -2.89283 D33 -0.90468 -0.00104 0.00000 0.15901 0.15811 -0.74657 D34 2.98284 0.00054 0.00000 0.19988 0.20033 -3.10002 D35 -1.05832 0.00063 0.00000 0.19370 0.19402 -0.86431 D36 1.09177 0.00023 0.00000 0.19066 0.19018 1.28196 D37 0.68407 0.00002 0.00000 0.05070 0.05105 0.73512 D38 -1.33971 0.00013 0.00000 0.05713 0.05683 -1.28288 D39 2.84800 -0.00015 0.00000 0.04845 0.04787 2.89588 D40 -2.44259 0.00011 0.00000 0.08938 0.09016 -2.35243 D41 1.81681 0.00022 0.00000 0.09581 0.09594 1.91276 D42 -0.27866 -0.00006 0.00000 0.08713 0.08699 -0.19167 D43 -1.38350 0.00032 0.00000 0.06040 0.06224 -1.32126 D44 2.87591 0.00043 0.00000 0.06683 0.06802 2.94393 D45 0.78044 0.00015 0.00000 0.05815 0.05907 0.83951 D46 -0.91157 0.00003 0.00000 0.00988 0.00947 -0.90210 D47 -3.05315 -0.00027 0.00000 0.00823 0.00882 -3.04432 D48 1.11810 -0.00016 0.00000 0.00658 0.00699 1.12508 D49 2.21502 -0.00004 0.00000 -0.02902 -0.02989 2.18513 D50 0.07344 -0.00034 0.00000 -0.03067 -0.03054 0.04290 D51 -2.03850 -0.00024 0.00000 -0.03232 -0.03238 -2.07088 D52 0.98382 0.00002 0.00000 0.02298 0.02078 1.00460 D53 -1.15775 -0.00027 0.00000 0.02133 0.02013 -1.13762 D54 3.01349 -0.00017 0.00000 0.01968 0.01829 3.03178 D55 -1.16649 -0.00008 0.00000 0.13202 0.13111 -1.03538 D56 1.07502 -0.00028 0.00000 0.13782 0.13674 1.21176 D57 2.98432 -0.00014 0.00000 0.11982 0.12008 3.10440 D58 2.95961 -0.00026 0.00000 0.12938 0.12896 3.08857 D59 -1.08207 -0.00046 0.00000 0.13519 0.13458 -0.94748 D60 0.82723 -0.00032 0.00000 0.11718 0.11792 0.94516 D61 0.96460 0.00079 0.00000 0.12737 0.12651 1.09111 D62 -3.07708 0.00059 0.00000 0.13317 0.13214 -2.94494 D63 -1.16778 0.00073 0.00000 0.11517 0.11548 -1.05230 D64 0.21634 -0.00001 0.00000 -0.02485 -0.02479 0.19155 D65 2.39635 -0.00012 0.00000 -0.02537 -0.02590 2.37045 D66 -1.87042 -0.00011 0.00000 -0.02056 -0.02092 -1.89134 D67 -1.95697 -0.00005 0.00000 -0.02238 -0.02177 -1.97874 D68 0.22304 -0.00015 0.00000 -0.02290 -0.02288 0.20016 D69 2.23945 -0.00014 0.00000 -0.01810 -0.01790 2.22155 D70 2.31962 -0.00008 0.00000 -0.02555 -0.02512 2.29450 D71 -1.78356 -0.00019 0.00000 -0.02608 -0.02623 -1.80978 D72 0.23286 -0.00018 0.00000 -0.02127 -0.02125 0.21161 D73 0.06601 -0.00027 0.00000 -0.14206 -0.14219 -0.07617 D74 -1.48993 -0.00027 0.00000 -0.11580 -0.11436 -1.60429 D75 1.72109 -0.00009 0.00000 -0.10030 -0.09983 1.62126 D76 1.58619 -0.00001 0.00000 -0.09355 -0.09506 1.49113 D77 0.03024 -0.00002 0.00000 -0.06729 -0.06723 -0.03699 D78 -3.04192 0.00017 0.00000 -0.05178 -0.05271 -3.09462 D79 -1.65028 -0.00025 0.00000 -0.06865 -0.06935 -1.71963 D80 3.07696 -0.00025 0.00000 -0.04239 -0.04152 3.03544 D81 0.00480 -0.00007 0.00000 -0.02688 -0.02700 -0.02220 D82 -1.86454 0.00003 0.00000 0.05397 0.05751 -1.80703 D83 1.27676 -0.00003 0.00000 0.05957 0.06253 1.33930 D84 3.04821 -0.00011 0.00000 0.04497 0.04506 3.09327 D85 -0.09367 -0.00017 0.00000 0.05057 0.05008 -0.04359 D86 -0.00724 0.00013 0.00000 0.02258 0.02196 0.01472 D87 3.13407 0.00006 0.00000 0.02818 0.02698 -3.12214 D88 1.82624 0.00014 0.00000 0.05340 0.04932 1.87556 D89 -1.31495 0.00014 0.00000 0.06215 0.05874 -1.25620 D90 -0.00086 0.00000 0.00000 0.02279 0.02357 0.02271 D91 3.14114 0.00000 0.00000 0.03154 0.03299 -3.10905 D92 -3.07868 0.00014 0.00000 0.03704 0.03696 -3.04172 D93 0.06332 0.00014 0.00000 0.04578 0.04638 0.10970 D94 -0.00370 0.00009 0.00000 -0.00825 -0.00943 -0.01314 D95 3.13757 0.00009 0.00000 -0.01519 -0.01690 3.12067 D96 0.00658 -0.00013 0.00000 -0.00790 -0.00677 -0.00020 D97 -3.13479 -0.00007 0.00000 -0.01235 -0.01075 3.13764 Item Value Threshold Converged? Maximum Force 0.005765 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.463171 0.001800 NO RMS Displacement 0.101498 0.001200 NO Predicted change in Energy=-4.493608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940719 -2.268780 -2.887336 2 6 0 3.370726 -2.359618 -3.005519 3 6 0 2.499399 0.175115 -3.090713 4 6 0 1.435153 -0.765666 -2.841662 5 1 0 1.437805 -2.703815 -3.794776 6 1 0 1.555282 -2.809115 -1.986028 7 1 0 0.657322 -0.720352 -3.652966 8 1 0 0.925502 -0.567341 -1.864891 9 6 0 4.065829 -1.564695 -3.985452 10 1 0 5.159126 -1.493459 -3.742588 11 1 0 3.969039 -2.009843 -5.014079 12 6 0 3.453714 -0.115328 -4.141703 13 1 0 4.289184 0.628183 -4.181226 14 1 0 2.939830 -0.123992 -5.142193 15 1 0 2.609720 1.064647 -2.460923 16 1 0 3.946047 -2.996027 -2.322771 17 6 0 3.625353 -0.061955 -0.665641 18 1 0 2.635625 0.275852 -0.359368 19 6 0 4.148903 -1.316341 -0.672992 20 1 0 3.701966 -2.253403 -0.344661 21 6 0 5.567456 -1.212625 -1.124920 22 6 0 4.698277 0.887411 -1.081679 23 8 0 5.866386 0.146451 -1.353087 24 8 0 6.464285 -2.011012 -1.333679 25 8 0 4.770881 2.095735 -1.222589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437754 0.000000 3 C 2.515176 2.681667 0.000000 4 C 1.586517 2.512762 1.442121 0.000000 5 H 1.125000 2.116030 3.148163 2.159828 0.000000 6 H 1.119321 2.130081 3.319234 2.218609 1.815615 7 H 2.151958 3.235574 2.123967 1.124851 2.136209 8 H 2.229563 3.239198 2.128622 1.119446 2.924283 9 C 2.493529 1.440604 2.506232 2.977777 2.870621 10 H 3.419169 2.119405 3.206747 3.899913 3.913555 11 H 2.950283 2.124767 3.260862 3.562015 2.894036 12 C 2.915467 2.516871 1.449018 2.487495 3.299169 13 H 3.947383 3.339582 2.144253 3.447135 4.402490 14 H 3.268443 3.122350 2.119438 2.822808 3.275225 15 H 3.426533 3.549832 1.095479 2.207853 4.165796 16 H 2.206573 1.096429 3.569127 3.398286 2.922921 17 C 3.555840 3.289243 2.684203 3.166583 4.642874 18 H 3.653583 3.806335 2.736594 2.947486 4.702682 19 C 3.269026 2.671080 3.284916 3.517216 4.361269 20 H 3.093125 2.683499 3.858065 3.686029 4.151215 21 C 4.168308 3.110928 3.899120 4.496988 5.138657 22 C 4.563559 4.000844 3.062458 4.059333 5.557741 23 O 4.857790 3.903746 3.789032 4.762734 5.805015 24 O 4.789879 3.533651 4.856608 5.396023 5.639369 25 O 5.461702 4.998944 3.512591 4.683598 6.384452 6 7 8 9 10 6 H 0.000000 7 H 2.819209 0.000000 8 H 2.331704 1.814537 0.000000 9 C 3.442255 3.527234 3.918309 0.000000 10 H 4.219495 4.568584 4.723029 1.122210 0.000000 11 H 3.954005 3.805638 4.610999 1.124989 1.816493 12 C 3.937952 2.902537 3.432206 1.581064 2.228670 13 H 4.910003 3.909990 4.255472 2.212901 2.334645 14 H 4.369009 2.789854 3.872310 2.163689 2.959664 15 H 4.042697 2.901559 2.419758 3.370146 3.832237 16 H 2.421589 4.214715 3.902802 2.197172 2.396904 17 C 3.684495 4.262253 2.997133 3.670612 3.724146 18 H 3.651053 3.969117 2.429423 4.310635 4.576537 19 C 3.267921 4.628885 3.517376 3.322795 3.236408 20 H 2.758832 4.750261 3.586454 3.723180 3.774484 21 C 4.403161 5.544615 4.744648 3.249843 2.664167 22 C 4.935643 5.052300 4.118684 3.852884 3.600189 23 O 5.265131 5.759786 5.018344 3.619305 2.983159 24 O 5.016058 6.384803 5.748433 3.603289 2.788215 25 O 5.914429 5.546030 4.721384 4.639963 4.402663 11 12 13 14 15 11 H 0.000000 12 C 2.148438 0.000000 13 H 2.784837 1.119098 0.000000 14 H 2.152235 1.124781 1.819335 0.000000 15 H 4.221237 2.220290 2.443470 2.951448 0.000000 16 H 2.866396 3.442286 4.087358 4.148518 4.277141 17 C 4.777165 3.480706 3.643666 4.529163 2.350273 18 H 5.354318 3.889517 4.179114 4.809141 2.244861 19 C 4.399810 3.735997 4.013547 4.780932 3.351848 20 H 4.683387 4.364690 4.834004 5.303919 4.084241 21 C 4.279726 3.843559 3.789929 4.922197 3.964729 22 C 4.938587 3.452270 3.137157 4.539036 2.509143 23 O 4.653213 3.696741 3.273837 4.795331 3.560374 24 O 4.446527 4.532346 4.450275 5.521541 5.058462 25 O 5.645717 3.891652 3.337556 4.862431 2.695780 16 17 18 19 20 16 H 0.000000 17 C 3.384923 0.000000 18 H 4.034519 1.089714 0.000000 19 C 2.363105 1.359280 2.218884 0.000000 20 H 2.126966 2.216154 2.744891 1.088870 0.000000 21 C 2.691530 2.303637 3.375983 1.492411 2.274220 22 C 4.145751 1.491828 2.269421 2.307675 3.376469 23 O 3.808301 2.353348 3.382608 2.356276 3.385400 24 O 2.879250 3.507797 4.564829 2.506007 2.944030 25 O 5.274163 2.505604 2.935377 3.511577 4.563807 21 22 23 24 25 21 C 0.000000 22 C 2.273212 0.000000 23 O 1.410144 1.409668 0.000000 24 O 1.218731 3.403403 2.238863 0.000000 25 O 3.404308 1.218677 2.239837 4.443572 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.472506 0.649732 -0.793769 2 6 0 -1.479299 1.324458 -0.002932 3 6 0 -1.348405 -1.341716 0.253436 4 6 0 -2.332879 -0.928717 -0.716077 5 1 0 -3.504948 0.857332 -0.398053 6 1 0 -2.444047 0.964410 -1.867570 7 1 0 -3.361665 -1.273954 -0.419935 8 1 0 -2.111687 -1.339596 -1.733629 9 6 0 -1.231092 0.907181 1.353391 10 1 0 -0.239610 1.288031 1.715707 11 1 0 -2.025006 1.293922 2.050336 12 6 0 -1.302821 -0.662082 1.532371 13 1 0 -0.441531 -0.994036 2.165116 14 1 0 -2.253771 -0.845438 2.104393 15 1 0 -0.618497 -2.119419 0.003464 16 1 0 -0.872616 2.127240 -0.438401 17 6 0 0.779743 -0.711548 -1.256140 18 1 0 0.308554 -1.433579 -1.922568 19 6 0 0.757754 0.646979 -1.295714 20 1 0 0.288788 1.309456 -2.021547 21 6 0 1.621161 1.146653 -0.185695 22 6 0 1.680766 -1.125348 -0.141474 23 8 0 2.173306 0.036711 0.486370 24 8 0 1.922870 2.247885 0.240408 25 8 0 2.059012 -2.193087 0.308011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1537149 0.7294425 0.5966259 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.3760435200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998816 0.044598 -0.006875 -0.018176 Ang= 5.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.653900873476E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 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 -0.001447363 0.000160873 -0.000003575 2 6 0.001380902 -0.001062470 0.002591605 3 6 0.002539580 -0.001891443 -0.003457430 4 6 0.001093371 0.000229780 -0.001053206 5 1 -0.000109697 0.000389682 -0.000262445 6 1 0.000066571 -0.000230923 -0.000132567 7 1 0.000031088 0.000176170 -0.000084857 8 1 -0.000222900 -0.000226192 -0.000074992 9 6 0.000031547 0.001070756 -0.002262358 10 1 0.000201625 0.000079684 -0.000527554 11 1 -0.000045684 -0.000099473 -0.000040602 12 6 -0.004878066 0.001070570 0.006017816 13 1 -0.000480766 0.000133136 0.000351818 14 1 0.000230245 -0.000225086 0.000119450 15 1 0.000790516 0.000591999 -0.001709280 16 1 0.000261282 0.000084402 -0.000231890 17 6 -0.000554433 0.000075500 -0.000389662 18 1 0.000232194 -0.000017538 0.000621839 19 6 -0.000305396 0.001091735 -0.000693970 20 1 0.000096398 -0.000366685 0.000209390 21 6 0.000480704 -0.000652730 0.000760018 22 6 0.000257898 -0.000121610 0.000351547 23 8 0.000247460 -0.000355688 -0.000028156 24 8 0.000151784 -0.000249384 0.000053194 25 8 -0.000048860 0.000344933 -0.000124133 ------------------------------------------------------------------- Cartesian Forces: Max 0.006017816 RMS 0.001231018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006851592 RMS 0.000649122 Search for a saddle point. Step number 46 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 38 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00953 0.00029 0.00143 0.00201 0.00526 Eigenvalues --- 0.00842 0.01238 0.01313 0.01540 0.01962 Eigenvalues --- 0.02129 0.02676 0.02795 0.03000 0.03383 Eigenvalues --- 0.03499 0.03569 0.03659 0.03687 0.03861 Eigenvalues --- 0.03887 0.03928 0.04168 0.04270 0.04506 Eigenvalues --- 0.05020 0.05110 0.05533 0.05575 0.06324 Eigenvalues --- 0.06831 0.06953 0.07240 0.08109 0.08365 Eigenvalues --- 0.08857 0.09330 0.10940 0.11675 0.14621 Eigenvalues --- 0.17456 0.18926 0.21534 0.26399 0.30683 Eigenvalues --- 0.31126 0.31948 0.32202 0.32298 0.32595 Eigenvalues --- 0.32747 0.33233 0.33590 0.33698 0.34278 Eigenvalues --- 0.34415 0.34906 0.39030 0.39649 0.41108 Eigenvalues --- 0.45461 0.46460 0.55251 0.57212 0.63595 Eigenvalues --- 1.07900 1.18769 1.43431 1.49413 Eigenvectors required to have negative eigenvalues: R7 R11 D51 A18 D23 1 0.53340 0.51006 -0.19105 -0.18425 0.17960 D41 D40 D49 D5 A12 1 0.17917 0.16906 -0.16709 -0.16566 -0.15998 RFO step: Lambda0=5.161118669D-07 Lambda=-9.03450529D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05734240 RMS(Int)= 0.00123659 Iteration 2 RMS(Cart)= 0.00166848 RMS(Int)= 0.00036261 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00036261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71696 0.00101 0.00000 0.00641 0.00612 2.72308 R2 2.99808 -0.00042 0.00000 0.00299 0.00279 3.00088 R3 2.12594 0.00011 0.00000 0.00068 0.00068 2.12663 R4 2.11521 -0.00002 0.00000 -0.00100 -0.00100 2.11421 R5 2.72235 0.00123 0.00000 0.00520 0.00520 2.72754 R6 2.07195 -0.00006 0.00000 -0.00211 -0.00211 2.06984 R7 5.04761 -0.00008 0.00000 -0.03810 -0.03847 5.00914 R8 2.72521 -0.00080 0.00000 -0.00266 -0.00252 2.72269 R9 2.73825 -0.00685 0.00000 -0.02259 -0.02238 2.71587 R10 2.07015 -0.00042 0.00000 -0.00055 -0.00055 2.06960 R11 5.07241 0.00106 0.00000 0.01504 0.01539 5.08779 R12 2.12566 0.00005 0.00000 0.00088 0.00088 2.12654 R13 2.11545 0.00000 0.00000 -0.00085 -0.00085 2.11459 R14 2.12067 0.00009 0.00000 -0.00173 -0.00173 2.11894 R15 2.12592 0.00008 0.00000 0.00010 0.00010 2.12602 R16 2.98778 -0.00003 0.00000 0.00075 0.00098 2.98876 R17 2.11479 -0.00028 0.00000 0.00023 0.00023 2.11502 R18 2.12553 -0.00021 0.00000 0.00149 0.00149 2.12702 R19 2.05926 -0.00004 0.00000 -0.00024 -0.00024 2.05902 R20 2.56867 0.00037 0.00000 -0.00112 -0.00106 2.56761 R21 2.81915 0.00036 0.00000 0.00175 0.00184 2.82098 R22 2.05767 0.00034 0.00000 0.00222 0.00222 2.05989 R23 2.82025 0.00011 0.00000 0.00116 0.00114 2.82139 R24 2.66479 -0.00009 0.00000 0.00030 0.00017 2.66496 R25 2.30307 0.00027 0.00000 0.00026 0.00026 2.30333 R26 2.66389 0.00053 0.00000 0.00225 0.00219 2.66608 R27 2.30297 0.00035 0.00000 0.00014 0.00014 2.30311 A1 1.95970 -0.00031 0.00000 0.00392 0.00318 1.96287 A2 1.93252 0.00025 0.00000 -0.00189 -0.00175 1.93078 A3 1.95863 -0.00006 0.00000 -0.00118 -0.00094 1.95769 A4 1.82052 -0.00027 0.00000 -0.00942 -0.00893 1.81159 A5 1.90122 0.00038 0.00000 0.00543 0.00542 1.90664 A6 1.88483 0.00001 0.00000 0.00267 0.00257 1.88740 A7 2.09550 -0.00108 0.00000 -0.01721 -0.01657 2.07894 A8 2.10294 0.00052 0.00000 0.00936 0.00937 2.11231 A9 1.76533 0.00056 0.00000 -0.04064 -0.04052 1.72480 A10 2.08366 0.00057 0.00000 0.00899 0.00803 2.09170 A11 1.81101 -0.00007 0.00000 0.06142 0.06078 1.87180 A12 1.08158 0.00003 0.00000 0.00918 0.01005 1.09163 A13 2.07205 -0.00008 0.00000 -0.00479 -0.00467 2.06738 A14 2.09989 0.00090 0.00000 0.02614 0.02602 2.12591 A15 1.66686 0.00031 0.00000 0.00109 0.00111 1.66797 A16 2.10996 -0.00080 0.00000 -0.02153 -0.02153 2.08843 A17 1.94048 -0.00011 0.00000 -0.00015 -0.00062 1.93987 A18 1.05879 0.00047 0.00000 0.00219 0.00264 1.06143 A19 1.95835 0.00033 0.00000 -0.00024 -0.00038 1.95797 A20 1.81085 0.00007 0.00000 -0.00002 0.00023 1.81108 A21 1.91564 -0.00033 0.00000 -0.00232 -0.00250 1.91314 A22 1.93849 -0.00038 0.00000 -0.00632 -0.00625 1.93224 A23 1.95098 0.00026 0.00000 0.00854 0.00856 1.95954 A24 1.88323 0.00000 0.00000 -0.00040 -0.00041 1.88282 A25 1.93681 0.00059 0.00000 0.00908 0.00937 1.94618 A26 1.94132 0.00033 0.00000 -0.00483 -0.00470 1.93662 A27 1.96736 -0.00130 0.00000 -0.00207 -0.00285 1.96451 A28 1.88264 -0.00032 0.00000 -0.00116 -0.00127 1.88137 A29 1.91811 0.00015 0.00000 -0.00373 -0.00368 1.91444 A30 1.81219 0.00058 0.00000 0.00209 0.00254 1.81473 A31 1.94662 0.00206 0.00000 0.01259 0.01193 1.95855 A32 1.96506 -0.00085 0.00000 -0.00419 -0.00410 1.96095 A33 1.92390 -0.00043 0.00000 0.00386 0.00412 1.92802 A34 1.90022 -0.00051 0.00000 0.00346 0.00360 1.90383 A35 1.83146 -0.00067 0.00000 -0.01343 -0.01318 1.81828 A36 1.89103 0.00038 0.00000 -0.00327 -0.00337 1.88765 A37 1.41574 -0.00009 0.00000 -0.02396 -0.02361 1.39212 A38 1.81129 0.00010 0.00000 -0.00217 -0.00359 1.80771 A39 1.56432 0.00040 0.00000 0.05644 0.05713 1.62145 A40 2.26194 0.00011 0.00000 -0.00515 -0.00521 2.25673 A41 2.13450 0.00024 0.00000 0.00559 0.00567 2.14017 A42 1.88467 -0.00037 0.00000 -0.00198 -0.00227 1.88240 A43 1.82653 -0.00027 0.00000 0.01085 0.00931 1.83583 A44 1.37720 0.00011 0.00000 0.00383 0.00464 1.38183 A45 1.61043 0.00025 0.00000 0.00243 0.00277 1.61320 A46 2.25809 0.00016 0.00000 0.00157 0.00146 2.25955 A47 1.87928 0.00038 0.00000 0.00393 0.00397 1.88324 A48 2.14273 -0.00056 0.00000 -0.00709 -0.00719 2.13555 A49 1.89386 -0.00014 0.00000 -0.00277 -0.00278 1.89107 A50 2.35434 -0.00005 0.00000 0.00030 0.00030 2.35464 A51 2.03495 0.00020 0.00000 0.00252 0.00252 2.03746 A52 1.89142 0.00003 0.00000 -0.00010 0.00003 1.89145 A53 2.35472 -0.00006 0.00000 0.00005 -0.00002 2.35471 A54 2.03704 0.00003 0.00000 0.00006 -0.00001 2.03703 A55 1.87526 0.00011 0.00000 0.00142 0.00133 1.87659 D1 -0.83181 0.00020 0.00000 0.00226 0.00202 -0.82978 D2 2.25960 0.00032 0.00000 0.02902 0.02857 2.28817 D3 1.14421 0.00000 0.00000 0.04171 0.04115 1.18536 D4 1.19526 -0.00017 0.00000 -0.00826 -0.00825 1.18701 D5 -1.99651 -0.00005 0.00000 0.01850 0.01830 -1.97821 D6 -3.11191 -0.00036 0.00000 0.03119 0.03088 -3.08103 D7 -2.98038 -0.00003 0.00000 -0.00697 -0.00684 -2.98722 D8 0.11103 0.00009 0.00000 0.01978 0.01971 0.13074 D9 -1.00436 -0.00022 0.00000 0.03248 0.03229 -0.97207 D10 0.12255 0.00024 0.00000 -0.02712 -0.02718 0.09537 D11 2.21653 0.00000 0.00000 -0.03482 -0.03471 2.18182 D12 -2.05782 -0.00010 0.00000 -0.03630 -0.03616 -2.09398 D13 -1.97093 0.00027 0.00000 -0.02109 -0.02123 -1.99216 D14 0.12305 0.00004 0.00000 -0.02879 -0.02877 0.09429 D15 2.13189 -0.00007 0.00000 -0.03027 -0.03022 2.10167 D16 2.30305 0.00023 0.00000 -0.02185 -0.02209 2.28096 D17 -1.88615 -0.00001 0.00000 -0.02955 -0.02962 -1.91578 D18 0.12268 -0.00011 0.00000 -0.03104 -0.03107 0.09161 D19 2.82466 0.00004 0.00000 0.03903 0.03872 2.86339 D20 -1.36252 0.00024 0.00000 0.04043 0.04025 -1.32227 D21 0.66467 0.00035 0.00000 0.03856 0.03855 0.70323 D22 -0.26730 -0.00008 0.00000 0.01255 0.01245 -0.25486 D23 1.82870 0.00012 0.00000 0.01395 0.01397 1.84267 D24 -2.42729 0.00023 0.00000 0.01208 0.01228 -2.41502 D25 0.87298 -0.00008 0.00000 0.05433 0.05483 0.92782 D26 2.96899 0.00013 0.00000 0.05573 0.05636 3.02535 D27 -1.28701 0.00024 0.00000 0.05387 0.05466 -1.23234 D28 -1.02747 0.00015 0.00000 -0.08654 -0.08646 -1.11393 D29 1.20825 0.00035 0.00000 -0.08471 -0.08442 1.12382 D30 -2.92868 -0.00028 0.00000 -0.09277 -0.09268 -3.02136 D31 1.15464 -0.00084 0.00000 -0.09807 -0.09885 1.05579 D32 -2.89283 -0.00064 0.00000 -0.09624 -0.09682 -2.98965 D33 -0.74657 -0.00127 0.00000 -0.10430 -0.10507 -0.85164 D34 -3.10002 -0.00016 0.00000 -0.11683 -0.11658 3.06658 D35 -0.86431 0.00004 0.00000 -0.11500 -0.11455 -0.97885 D36 1.28196 -0.00059 0.00000 -0.12306 -0.12280 1.15915 D37 0.73512 0.00024 0.00000 0.02116 0.02130 0.75642 D38 -1.28288 0.00018 0.00000 0.02536 0.02522 -1.25766 D39 2.89588 0.00026 0.00000 0.02440 0.02425 2.92013 D40 -2.35243 -0.00033 0.00000 0.02547 0.02577 -2.32666 D41 1.91276 -0.00039 0.00000 0.02966 0.02968 1.94244 D42 -0.19167 -0.00031 0.00000 0.02870 0.02871 -0.16296 D43 -1.32126 0.00020 0.00000 0.02252 0.02316 -1.29810 D44 2.94393 0.00014 0.00000 0.02671 0.02707 2.97100 D45 0.83951 0.00022 0.00000 0.02575 0.02610 0.86561 D46 -0.90210 -0.00043 0.00000 0.01658 0.01652 -0.88558 D47 -3.04432 -0.00067 0.00000 0.00571 0.00585 -3.03848 D48 1.12508 -0.00028 0.00000 0.01001 0.01005 1.13513 D49 2.18513 0.00020 0.00000 0.01378 0.01367 2.19880 D50 0.04290 -0.00004 0.00000 0.00291 0.00300 0.04590 D51 -2.07088 0.00035 0.00000 0.00722 0.00720 -2.06368 D52 1.00460 -0.00016 0.00000 0.01499 0.01471 1.01931 D53 -1.13762 -0.00040 0.00000 0.00412 0.00404 -1.13359 D54 3.03178 -0.00001 0.00000 0.00843 0.00824 3.04002 D55 -1.03538 -0.00023 0.00000 -0.06218 -0.06218 -1.09756 D56 1.21176 -0.00013 0.00000 -0.07200 -0.07165 1.14011 D57 3.10440 -0.00040 0.00000 -0.05973 -0.05927 3.04513 D58 3.08857 -0.00026 0.00000 -0.05726 -0.05724 3.03133 D59 -0.94748 -0.00016 0.00000 -0.06708 -0.06670 -1.01419 D60 0.94516 -0.00044 0.00000 -0.05481 -0.05432 0.89084 D61 1.09111 0.00053 0.00000 -0.03274 -0.03301 1.05810 D62 -2.94494 0.00064 0.00000 -0.04256 -0.04248 -2.98742 D63 -1.05230 0.00036 0.00000 -0.03029 -0.03009 -1.08239 D64 0.19155 -0.00014 0.00000 -0.04663 -0.04660 0.14495 D65 2.37045 -0.00018 0.00000 -0.04080 -0.04088 2.32957 D66 -1.89134 -0.00031 0.00000 -0.04980 -0.04979 -1.94113 D67 -1.97874 -0.00008 0.00000 -0.05415 -0.05398 -2.03272 D68 0.20016 -0.00012 0.00000 -0.04832 -0.04826 0.15190 D69 2.22155 -0.00025 0.00000 -0.05732 -0.05717 2.16438 D70 2.29450 -0.00008 0.00000 -0.05225 -0.05219 2.24231 D71 -1.80978 -0.00011 0.00000 -0.04641 -0.04647 -1.85625 D72 0.21161 -0.00024 0.00000 -0.05542 -0.05538 0.15623 D73 -0.07617 0.00011 0.00000 0.07211 0.07239 -0.00378 D74 -1.60429 0.00015 0.00000 0.05792 0.05837 -1.54591 D75 1.62126 0.00040 0.00000 0.07981 0.08000 1.70126 D76 1.49113 0.00010 0.00000 0.03744 0.03724 1.52837 D77 -0.03699 0.00014 0.00000 0.02325 0.02322 -0.01376 D78 -3.09462 0.00039 0.00000 0.04514 0.04484 -3.04978 D79 -1.71963 -0.00026 0.00000 0.01213 0.01217 -1.70746 D80 3.03544 -0.00022 0.00000 -0.00206 -0.00184 3.03359 D81 -0.02220 0.00003 0.00000 0.01982 0.01978 -0.00242 D82 -1.80703 -0.00020 0.00000 -0.03189 -0.03104 -1.83807 D83 1.33930 -0.00012 0.00000 -0.03408 -0.03335 1.30595 D84 3.09327 -0.00032 0.00000 -0.03906 -0.03914 3.05412 D85 -0.04359 -0.00023 0.00000 -0.04126 -0.04145 -0.08504 D86 0.01472 0.00001 0.00000 -0.01551 -0.01563 -0.00091 D87 -3.12214 0.00009 0.00000 -0.01770 -0.01794 -3.14008 D88 1.87556 -0.00022 0.00000 -0.00511 -0.00635 1.86921 D89 -1.25620 -0.00019 0.00000 -0.01243 -0.01343 -1.26964 D90 0.02271 -0.00006 0.00000 -0.01795 -0.01772 0.00499 D91 -3.10905 -0.00004 0.00000 -0.02527 -0.02480 -3.13385 D92 -3.04172 0.00013 0.00000 0.00170 0.00158 -3.04014 D93 0.10970 0.00015 0.00000 -0.00562 -0.00550 0.10420 D94 -0.01314 0.00007 0.00000 0.00801 0.00766 -0.00547 D95 3.12067 0.00005 0.00000 0.01380 0.01327 3.13394 D96 -0.00020 -0.00005 0.00000 0.00393 0.00422 0.00403 D97 3.13764 -0.00012 0.00000 0.00567 0.00605 -3.13949 Item Value Threshold Converged? Maximum Force 0.006852 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.284495 0.001800 NO RMS Displacement 0.057422 0.001200 NO Predicted change in Energy=-5.521370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984532 -2.280428 -2.865216 2 6 0 3.416909 -2.333652 -3.013272 3 6 0 2.466228 0.176432 -3.104309 4 6 0 1.431536 -0.791973 -2.844555 5 1 0 1.476425 -2.743151 -3.756370 6 1 0 1.634790 -2.816480 -1.947599 7 1 0 0.661257 -0.781051 -3.664852 8 1 0 0.904744 -0.600369 -1.876091 9 6 0 4.047606 -1.532221 -4.034644 10 1 0 5.151721 -1.440608 -3.861915 11 1 0 3.895366 -1.985475 -5.053029 12 6 0 3.406212 -0.091791 -4.157855 13 1 0 4.224496 0.670489 -4.202525 14 1 0 2.885520 -0.106244 -5.155642 15 1 0 2.583706 1.074736 -2.488938 16 1 0 4.030344 -2.953458 -2.350513 17 6 0 3.631900 -0.031813 -0.686341 18 1 0 2.650597 0.342771 -0.396626 19 6 0 4.106444 -1.304862 -0.669674 20 1 0 3.613409 -2.223924 -0.352752 21 6 0 5.551482 -1.260906 -1.042542 22 6 0 4.757808 0.871373 -1.067182 23 8 0 5.910048 0.083505 -1.272219 24 8 0 6.429665 -2.094378 -1.183130 25 8 0 4.880785 2.073505 -1.225651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440992 0.000000 3 C 2.515027 2.685629 0.000000 4 C 1.587995 2.519314 1.440787 0.000000 5 H 1.125362 2.117867 3.151010 2.154186 0.000000 6 H 1.118791 2.131838 3.314633 2.223617 1.817171 7 H 2.153742 3.229356 2.118704 1.125316 2.126667 8 H 2.228656 3.257057 2.133113 1.118993 2.907539 9 C 2.486695 1.443354 2.507145 2.967844 2.855654 10 H 3.424878 2.127744 3.225004 3.910948 3.900712 11 H 2.919727 2.123854 3.242497 3.517422 2.847221 12 C 2.912425 2.517165 1.437175 2.472722 3.303782 13 H 3.938749 3.330372 2.131121 3.432710 4.404984 14 H 3.284038 3.135836 2.112743 2.815211 3.301028 15 H 3.428953 3.547712 1.095186 2.222287 4.172376 16 H 2.214326 1.095314 3.579229 3.416123 2.922869 17 C 3.538021 3.280136 2.692345 3.174481 4.628445 18 H 3.663162 3.820643 2.719045 2.960762 4.710571 19 C 3.205410 2.650721 3.288159 3.485441 4.302717 20 H 2.994814 2.670022 3.827374 3.608342 4.052272 21 C 4.133365 3.096928 3.979399 4.521184 5.115467 22 C 4.567039 3.982143 3.143910 4.121876 5.573508 23 O 4.851340 3.884540 3.901933 4.826569 5.815325 24 O 4.756390 3.533181 4.955435 5.425669 5.619347 25 O 5.480254 4.976098 3.599767 4.767508 6.418285 6 7 8 9 10 6 H 0.000000 7 H 2.835436 0.000000 8 H 2.334358 1.814276 0.000000 9 C 3.439006 3.488318 3.924956 0.000000 10 H 4.233962 4.542919 4.763014 1.121293 0.000000 11 H 3.929945 3.719829 4.577693 1.125044 1.814955 12 C 3.930280 2.872788 3.423805 1.581583 2.225688 13 H 4.893896 3.884937 4.248309 2.216169 2.330770 14 H 4.381923 2.761370 3.863041 2.154180 2.930857 15 H 4.041665 2.919337 2.449586 3.365775 3.847950 16 H 2.433060 4.218719 3.941000 2.203749 2.414651 17 C 3.651519 4.272892 3.029214 3.692583 3.791942 18 H 3.663093 3.987700 2.475143 4.324628 4.630797 19 C 3.166569 4.595083 3.493227 3.373156 3.361760 20 H 2.609520 4.665521 3.506188 3.771380 3.910781 21 C 4.310385 5.569656 4.766895 3.359752 2.853237 22 C 4.912091 5.124464 4.203149 3.884261 3.648418 23 O 5.209980 5.832834 5.087771 3.702736 3.099113 24 O 4.908836 6.415474 5.765155 3.757839 3.039152 25 O 5.913514 5.648239 4.835450 4.646061 4.401394 11 12 13 14 15 11 H 0.000000 12 C 2.150964 0.000000 13 H 2.808171 1.119221 0.000000 14 H 2.135843 1.125570 1.817857 0.000000 15 H 4.202369 2.196039 2.406655 2.932084 0.000000 16 H 2.873813 3.441681 4.074388 4.157644 4.282321 17 C 4.791051 3.479359 3.634274 4.531807 2.360618 18 H 5.352781 3.860912 4.131516 4.785921 2.217660 19 C 4.440900 3.758893 4.049319 4.801172 3.360199 20 H 4.714759 4.366660 4.855080 5.299258 4.062602 21 C 4.399060 3.959064 3.934040 5.035692 4.044129 22 C 4.979193 3.508099 3.186715 4.601816 2.605661 23 O 4.757535 3.824502 3.431082 4.925926 3.677974 24 O 4.627164 4.690481 4.650162 5.682824 5.151682 25 O 5.665261 3.932008 3.355733 4.917033 2.805353 16 17 18 19 20 16 H 0.000000 17 C 3.385888 0.000000 18 H 4.072653 1.089588 0.000000 19 C 2.355607 1.358722 2.215567 0.000000 20 H 2.167280 2.217425 2.741688 1.090045 0.000000 21 C 2.624764 2.307021 3.376999 1.493016 2.271418 22 C 4.099449 1.492801 2.273632 2.306141 3.376525 23 O 3.730838 2.355103 3.384952 2.354487 3.382928 24 O 2.803131 3.511192 4.565046 2.506857 2.938981 25 O 5.221008 2.506578 2.942187 3.510281 4.564656 21 22 23 24 25 21 C 0.000000 22 C 2.275333 0.000000 23 O 1.410235 1.410827 0.000000 24 O 1.218871 3.406498 2.240785 0.000000 25 O 3.406121 1.218752 2.240903 4.446581 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.408876 0.773073 -0.786569 2 6 0 -1.420005 1.339002 0.095654 3 6 0 -1.431790 -1.346019 0.151573 4 6 0 -2.364908 -0.814158 -0.808783 5 1 0 -3.447004 1.007700 -0.420947 6 1 0 -2.312238 1.159280 -1.832130 7 1 0 -3.417798 -1.114887 -0.549323 8 1 0 -2.152438 -1.169546 -1.848351 9 6 0 -1.281571 0.805642 1.429684 10 1 0 -0.314572 1.122351 1.900751 11 1 0 -2.118949 1.158424 2.093058 12 6 0 -1.401930 -0.770882 1.468311 13 1 0 -0.572940 -1.185862 2.095384 14 1 0 -2.374345 -0.960166 2.002624 15 1 0 -0.716404 -2.131983 -0.112842 16 1 0 -0.762014 2.148241 -0.238849 17 6 0 0.777517 -0.695370 -1.242823 18 1 0 0.310841 -1.395542 -1.935049 19 6 0 0.760790 0.663223 -1.251111 20 1 0 0.287603 1.345960 -1.956916 21 6 0 1.660028 1.139934 -0.158766 22 6 0 1.690803 -1.135160 -0.146947 23 8 0 2.210320 0.013312 0.486730 24 8 0 1.994070 2.232644 0.265554 25 8 0 2.059348 -2.213414 0.285372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1532470 0.7161192 0.5872667 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0530614746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 -0.022465 0.006135 0.008778 Ang= -2.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.687578149984E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 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 0.000557576 -0.000012928 -0.000375457 2 6 -0.000904907 0.001058550 -0.000689183 3 6 -0.001154698 -0.000051206 0.002859972 4 6 -0.000445527 -0.000221873 0.000356885 5 1 0.000128566 -0.000170304 0.000107690 6 1 -0.000095232 0.000066775 0.000004551 7 1 -0.000114913 0.000059116 0.000158792 8 1 0.000195752 0.000073337 0.000092584 9 6 0.000359769 -0.001039613 0.000809282 10 1 -0.000090746 -0.000236662 0.000019556 11 1 -0.000164509 0.000014232 0.000054436 12 6 0.002256825 -0.000101115 -0.003492469 13 1 0.000319659 -0.000069095 -0.000097757 14 1 0.000004424 0.000347365 -0.000183670 15 1 -0.000865962 0.000006416 0.000591543 16 1 0.000379455 0.000335814 0.000124597 17 6 0.000415263 0.000659254 -0.000126460 18 1 0.000053429 0.000372223 -0.000398244 19 6 0.000571526 -0.001148551 0.000676994 20 1 -0.000105366 0.000216281 -0.000319334 21 6 -0.000341928 0.000426633 -0.000232535 22 6 -0.000314404 -0.000512158 0.000017760 23 8 -0.000174169 -0.000014266 0.000079840 24 8 -0.000397121 0.000369046 0.000011746 25 8 -0.000072760 -0.000427271 -0.000051118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003492469 RMS 0.000714129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003909149 RMS 0.000373465 Search for a saddle point. Step number 47 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 38 39 40 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00968 -0.00018 0.00134 0.00207 0.00490 Eigenvalues --- 0.00846 0.01214 0.01295 0.01524 0.01980 Eigenvalues --- 0.02128 0.02682 0.02842 0.03037 0.03393 Eigenvalues --- 0.03501 0.03589 0.03660 0.03687 0.03865 Eigenvalues --- 0.03894 0.03933 0.04182 0.04275 0.04583 Eigenvalues --- 0.05035 0.05113 0.05548 0.05597 0.06340 Eigenvalues --- 0.06843 0.06954 0.07241 0.08107 0.08366 Eigenvalues --- 0.08863 0.09328 0.10937 0.11707 0.14688 Eigenvalues --- 0.17507 0.18959 0.21569 0.26552 0.30719 Eigenvalues --- 0.31190 0.31962 0.32202 0.32298 0.32595 Eigenvalues --- 0.32747 0.33265 0.33596 0.33704 0.34315 Eigenvalues --- 0.34419 0.34985 0.39189 0.39677 0.41125 Eigenvalues --- 0.45497 0.46475 0.55284 0.57240 0.63619 Eigenvalues --- 1.07915 1.18780 1.43437 1.49407 Eigenvectors required to have negative eigenvalues: R7 R11 D51 A18 D41 1 0.52302 0.51374 -0.19765 -0.18892 0.18602 D23 D40 D49 D5 D50 1 0.17642 0.17502 -0.17266 -0.16546 -0.16452 RFO step: Lambda0=1.168807705D-06 Lambda=-5.02992381D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07807864 RMS(Int)= 0.00525666 Iteration 2 RMS(Cart)= 0.00576863 RMS(Int)= 0.00115926 Iteration 3 RMS(Cart)= 0.00003670 RMS(Int)= 0.00115870 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72308 -0.00039 0.00000 -0.00257 -0.00290 2.72018 R2 3.00088 0.00000 0.00000 -0.00068 -0.00130 2.99958 R3 2.12663 -0.00007 0.00000 -0.00114 -0.00114 2.12548 R4 2.11421 0.00000 0.00000 0.00037 0.00037 2.11457 R5 2.72754 -0.00055 0.00000 -0.00118 -0.00170 2.72585 R6 2.06984 0.00010 0.00000 0.00104 0.00104 2.07089 R7 5.00914 0.00000 0.00000 0.03302 0.03239 5.04153 R8 2.72269 0.00017 0.00000 -0.00020 -0.00034 2.72235 R9 2.71587 0.00391 0.00000 0.02622 0.02685 2.74271 R10 2.06960 0.00024 0.00000 0.00193 0.00193 2.07153 R11 5.08779 -0.00059 0.00000 -0.04864 -0.04779 5.04000 R12 2.12654 -0.00004 0.00000 -0.00181 -0.00181 2.12473 R13 2.11459 0.00000 0.00000 0.00072 0.00072 2.11531 R14 2.11894 -0.00011 0.00000 -0.00536 -0.00536 2.11357 R15 2.12602 -0.00003 0.00000 0.00025 0.00025 2.12627 R16 2.98876 0.00032 0.00000 0.01040 0.01060 2.99936 R17 2.11502 0.00019 0.00000 0.00125 0.00125 2.11627 R18 2.12702 0.00016 0.00000 -0.00253 -0.00253 2.12449 R19 2.05902 -0.00003 0.00000 -0.00078 -0.00078 2.05824 R20 2.56761 0.00014 0.00000 0.00396 0.00481 2.57242 R21 2.82098 -0.00084 0.00000 -0.00213 -0.00203 2.81895 R22 2.05989 -0.00023 0.00000 -0.00233 -0.00233 2.05756 R23 2.82139 -0.00060 0.00000 -0.00227 -0.00211 2.81928 R24 2.66496 -0.00032 0.00000 -0.00269 -0.00301 2.66194 R25 2.30333 -0.00054 0.00000 -0.00086 -0.00086 2.30247 R26 2.66608 -0.00039 0.00000 -0.00329 -0.00365 2.66243 R27 2.30311 -0.00042 0.00000 -0.00053 -0.00053 2.30258 A1 1.96287 0.00025 0.00000 -0.00541 -0.00842 1.95446 A2 1.93078 -0.00018 0.00000 0.00086 0.00156 1.93234 A3 1.95769 0.00003 0.00000 0.00271 0.00360 1.96128 A4 1.81159 0.00019 0.00000 0.00619 0.00688 1.81848 A5 1.90664 -0.00029 0.00000 -0.00198 -0.00074 1.90591 A6 1.88740 0.00000 0.00000 -0.00212 -0.00256 1.88484 A7 2.07894 0.00052 0.00000 -0.00705 -0.00755 2.07138 A8 2.11231 -0.00013 0.00000 0.01329 0.01199 2.12430 A9 1.72480 -0.00041 0.00000 -0.06288 -0.06151 1.66329 A10 2.09170 -0.00038 0.00000 -0.00623 -0.00444 2.08725 A11 1.87180 0.00045 0.00000 0.09685 0.09539 1.96719 A12 1.09163 -0.00015 0.00000 -0.02782 -0.02538 1.06625 A13 2.06738 0.00006 0.00000 0.01808 0.01726 2.08464 A14 2.12591 -0.00046 0.00000 -0.02516 -0.02486 2.10105 A15 1.66797 -0.00020 0.00000 0.01316 0.01447 1.68245 A16 2.08843 0.00040 0.00000 0.00791 0.00828 2.09671 A17 1.93987 0.00026 0.00000 -0.01259 -0.01462 1.92524 A18 1.06143 -0.00017 0.00000 0.00068 0.00133 1.06276 A19 1.95797 -0.00023 0.00000 0.00301 0.00017 1.95814 A20 1.81108 0.00006 0.00000 0.00603 0.00675 1.81783 A21 1.91314 0.00016 0.00000 -0.00833 -0.00730 1.90584 A22 1.93224 0.00016 0.00000 0.00559 0.00624 1.93848 A23 1.95954 -0.00010 0.00000 -0.00872 -0.00793 1.95161 A24 1.88282 -0.00003 0.00000 0.00359 0.00321 1.88603 A25 1.94618 -0.00026 0.00000 0.01138 0.01432 1.96050 A26 1.93662 -0.00015 0.00000 -0.01120 -0.01026 1.92636 A27 1.96451 0.00046 0.00000 -0.00115 -0.00851 1.95600 A28 1.88137 0.00011 0.00000 0.00920 0.00813 1.88950 A29 1.91444 0.00002 0.00000 -0.00643 -0.00448 1.90995 A30 1.81473 -0.00018 0.00000 -0.00244 0.00025 1.81498 A31 1.95855 -0.00112 0.00000 -0.00039 -0.00647 1.95208 A32 1.96095 0.00051 0.00000 -0.00839 -0.00731 1.95364 A33 1.92802 0.00020 0.00000 0.00355 0.00575 1.93377 A34 1.90383 0.00021 0.00000 0.00496 0.00732 1.91115 A35 1.81828 0.00047 0.00000 0.00220 0.00373 1.82202 A36 1.88765 -0.00026 0.00000 -0.00111 -0.00203 1.88563 A37 1.39212 -0.00010 0.00000 -0.02369 -0.02308 1.36904 A38 1.80771 -0.00002 0.00000 0.01113 0.01037 1.81807 A39 1.62145 -0.00008 0.00000 0.00533 0.00533 1.62678 A40 2.25673 0.00013 0.00000 0.01014 0.01065 2.26738 A41 2.14017 -0.00014 0.00000 -0.00826 -0.00857 2.13160 A42 1.88240 0.00002 0.00000 -0.00097 -0.00123 1.88118 A43 1.83583 0.00001 0.00000 -0.01520 -0.01698 1.81885 A44 1.38183 -0.00002 0.00000 0.00386 0.00444 1.38627 A45 1.61320 -0.00009 0.00000 -0.00962 -0.00891 1.60430 A46 2.25955 -0.00002 0.00000 -0.00017 0.00029 2.25984 A47 1.88324 -0.00021 0.00000 -0.00312 -0.00352 1.87972 A48 2.13555 0.00025 0.00000 0.00552 0.00523 2.14077 A49 1.89107 0.00017 0.00000 0.00377 0.00416 1.89524 A50 2.35464 -0.00008 0.00000 -0.00259 -0.00279 2.35186 A51 2.03746 -0.00009 0.00000 -0.00118 -0.00138 2.03609 A52 1.89145 0.00016 0.00000 0.00258 0.00289 1.89434 A53 2.35471 -0.00008 0.00000 -0.00174 -0.00191 2.35280 A54 2.03703 -0.00007 0.00000 -0.00082 -0.00100 2.03603 A55 1.87659 -0.00014 0.00000 -0.00227 -0.00241 1.87418 D1 -0.82978 -0.00040 0.00000 0.01047 0.01145 -0.81834 D2 2.28817 -0.00031 0.00000 0.01078 0.01119 2.29936 D3 1.18536 0.00009 0.00000 0.08262 0.08232 1.26768 D4 1.18701 -0.00012 0.00000 0.01539 0.01582 1.20283 D5 -1.97821 -0.00003 0.00000 0.01570 0.01555 -1.96266 D6 -3.08103 0.00037 0.00000 0.08754 0.08669 -2.99434 D7 -2.98722 -0.00023 0.00000 0.01514 0.01610 -2.97112 D8 0.13074 -0.00014 0.00000 0.01545 0.01584 0.14658 D9 -0.97207 0.00027 0.00000 0.08729 0.08697 -0.88510 D10 0.09537 -0.00008 0.00000 -0.10583 -0.10592 -0.01055 D11 2.18182 0.00003 0.00000 -0.09394 -0.09421 2.08760 D12 -2.09398 0.00010 0.00000 -0.09040 -0.09033 -2.18431 D13 -1.99216 -0.00012 0.00000 -0.10787 -0.10763 -2.09980 D14 0.09429 -0.00001 0.00000 -0.09597 -0.09592 -0.00164 D15 2.10167 0.00006 0.00000 -0.09243 -0.09204 2.00963 D16 2.28096 -0.00009 0.00000 -0.10768 -0.10783 2.17313 D17 -1.91578 0.00003 0.00000 -0.09579 -0.09612 -2.01190 D18 0.09161 0.00009 0.00000 -0.09225 -0.09224 -0.00063 D19 2.86339 0.00019 0.00000 0.14911 0.14859 3.01198 D20 -1.32227 0.00006 0.00000 0.16082 0.16153 -1.16075 D21 0.70323 0.00002 0.00000 0.14976 0.15005 0.85327 D22 -0.25486 0.00010 0.00000 0.14854 0.14862 -0.10624 D23 1.84267 -0.00004 0.00000 0.16025 0.16155 2.00422 D24 -2.41502 -0.00007 0.00000 0.14919 0.15007 -2.26494 D25 0.92782 0.00011 0.00000 0.16345 0.16314 1.09096 D26 3.02535 -0.00003 0.00000 0.17517 0.17608 -3.08176 D27 -1.23234 -0.00007 0.00000 0.16411 0.16460 -1.06774 D28 -1.11393 -0.00014 0.00000 -0.06485 -0.06393 -1.17786 D29 1.12382 -0.00017 0.00000 -0.06382 -0.06224 1.06159 D30 -3.02136 0.00010 0.00000 -0.05655 -0.05546 -3.07681 D31 1.05579 0.00042 0.00000 -0.06432 -0.06685 0.98894 D32 -2.98965 0.00039 0.00000 -0.06329 -0.06515 -3.05480 D33 -0.85164 0.00067 0.00000 -0.05602 -0.05837 -0.91001 D34 3.06658 -0.00022 0.00000 -0.11557 -0.11664 2.94994 D35 -0.97885 -0.00025 0.00000 -0.11455 -0.11494 -1.09380 D36 1.15915 0.00002 0.00000 -0.10727 -0.10816 1.05099 D37 0.75642 0.00001 0.00000 0.05041 0.04937 0.80579 D38 -1.25766 -0.00003 0.00000 0.03755 0.03689 -1.22078 D39 2.92013 -0.00003 0.00000 0.03500 0.03386 2.95399 D40 -2.32666 0.00003 0.00000 0.03359 0.03357 -2.29309 D41 1.94244 0.00000 0.00000 0.02073 0.02109 1.96352 D42 -0.16296 -0.00001 0.00000 0.01818 0.01806 -0.14490 D43 -1.29810 -0.00019 0.00000 0.04970 0.05023 -1.24787 D44 2.97100 -0.00022 0.00000 0.03684 0.03775 3.00875 D45 0.86561 -0.00023 0.00000 0.03429 0.03472 0.90033 D46 -0.88558 0.00006 0.00000 0.11548 0.11598 -0.76960 D47 -3.03848 0.00025 0.00000 0.11559 0.11672 -2.92175 D48 1.13513 0.00009 0.00000 0.12023 0.12027 1.25540 D49 2.19880 0.00001 0.00000 0.13078 0.13060 2.32939 D50 0.04590 0.00019 0.00000 0.13089 0.13134 0.17724 D51 -2.06368 0.00004 0.00000 0.13552 0.13489 -1.92879 D52 1.01931 0.00001 0.00000 0.13428 0.13444 1.15375 D53 -1.13359 0.00020 0.00000 0.13439 0.13518 -0.99841 D54 3.04002 0.00004 0.00000 0.13903 0.13873 -3.10444 D55 -1.09756 -0.00006 0.00000 -0.04091 -0.04096 -1.13853 D56 1.14011 0.00006 0.00000 -0.03483 -0.03425 1.10586 D57 3.04513 0.00006 0.00000 -0.03285 -0.03255 3.01258 D58 3.03133 -0.00012 0.00000 -0.06369 -0.06261 2.96872 D59 -1.01419 0.00000 0.00000 -0.05761 -0.05589 -1.07008 D60 0.89084 0.00001 0.00000 -0.05563 -0.05420 0.83665 D61 1.05810 -0.00044 0.00000 -0.07856 -0.07890 0.97920 D62 -2.98742 -0.00032 0.00000 -0.07248 -0.07219 -3.05960 D63 -1.08239 -0.00031 0.00000 -0.07050 -0.07049 -1.15288 D64 0.14495 -0.00001 0.00000 -0.20187 -0.20046 -0.05551 D65 2.32957 0.00001 0.00000 -0.20931 -0.20909 2.12049 D66 -1.94113 0.00004 0.00000 -0.20727 -0.20624 -2.14738 D67 -2.03272 -0.00002 0.00000 -0.21101 -0.20957 -2.24229 D68 0.15190 0.00000 0.00000 -0.21845 -0.21820 -0.06629 D69 2.16438 0.00003 0.00000 -0.21642 -0.21535 1.94903 D70 2.24231 -0.00006 0.00000 -0.21751 -0.21705 2.02526 D71 -1.85625 -0.00004 0.00000 -0.22495 -0.22568 -2.08193 D72 0.15623 -0.00001 0.00000 -0.22291 -0.22284 -0.06661 D73 -0.00378 0.00008 0.00000 0.03590 0.03523 0.03145 D74 -1.54591 0.00010 0.00000 0.04325 0.04316 -1.50275 D75 1.70126 -0.00008 0.00000 0.01884 0.01836 1.71961 D76 1.52837 -0.00004 0.00000 0.01602 0.01556 1.54392 D77 -0.01376 -0.00002 0.00000 0.02337 0.02349 0.00973 D78 -3.04978 -0.00020 0.00000 -0.00104 -0.00131 -3.05110 D79 -1.70746 0.00016 0.00000 0.02640 0.02606 -1.68140 D80 3.03359 0.00018 0.00000 0.03375 0.03399 3.06759 D81 -0.00242 0.00000 0.00000 0.00934 0.00919 0.00676 D82 -1.83807 0.00001 0.00000 -0.02606 -0.02532 -1.86338 D83 1.30595 -0.00007 0.00000 -0.03483 -0.03418 1.27177 D84 3.05412 0.00017 0.00000 -0.00184 -0.00191 3.05221 D85 -0.08504 0.00009 0.00000 -0.01061 -0.01077 -0.09582 D86 -0.00091 -0.00003 0.00000 -0.01255 -0.01264 -0.01355 D87 -3.14008 -0.00011 0.00000 -0.02131 -0.02150 3.12160 D88 1.86921 -0.00002 0.00000 -0.02309 -0.02437 1.84483 D89 -1.26964 0.00002 0.00000 -0.02284 -0.02388 -1.29352 D90 0.00499 0.00003 0.00000 -0.00317 -0.00285 0.00214 D91 -3.13385 0.00007 0.00000 -0.00291 -0.00236 -3.13621 D92 -3.04014 -0.00012 0.00000 -0.02511 -0.02528 -3.06542 D93 0.10420 -0.00008 0.00000 -0.02485 -0.02479 0.07941 D94 -0.00547 -0.00005 0.00000 -0.00476 -0.00511 -0.01058 D95 3.13394 -0.00008 0.00000 -0.00497 -0.00550 3.12843 D96 0.00403 0.00005 0.00000 0.01034 0.01062 0.01465 D97 -3.13949 0.00011 0.00000 0.01729 0.01766 -3.12183 Item Value Threshold Converged? Maximum Force 0.003909 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.478860 0.001800 NO RMS Displacement 0.078852 0.001200 NO Predicted change in Energy=-5.104999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027825 -2.292207 -2.818817 2 6 0 3.451001 -2.314660 -3.033553 3 6 0 2.468865 0.167711 -3.095750 4 6 0 1.443306 -0.817136 -2.864132 5 1 0 1.491522 -2.826992 -3.650358 6 1 0 1.735231 -2.774468 -1.852411 7 1 0 0.705633 -0.839652 -3.712373 8 1 0 0.878944 -0.615662 -1.918670 9 6 0 3.998620 -1.547027 -4.125126 10 1 0 5.116936 -1.532402 -4.115316 11 1 0 3.660218 -1.971217 -5.110805 12 6 0 3.451162 -0.057315 -4.140242 13 1 0 4.310238 0.657424 -4.067619 14 1 0 2.986308 0.059290 -5.157205 15 1 0 2.532867 1.060780 -2.463293 16 1 0 4.123646 -2.879373 -2.378136 17 6 0 3.611810 -0.022853 -0.693555 18 1 0 2.630369 0.373982 -0.437439 19 6 0 4.076445 -1.301489 -0.646131 20 1 0 3.562945 -2.214017 -0.347592 21 6 0 5.529079 -1.269081 -0.984599 22 6 0 4.751189 0.862161 -1.072780 23 8 0 5.903464 0.066685 -1.229207 24 8 0 6.404408 -2.110118 -1.089424 25 8 0 4.881496 2.057664 -1.268906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439460 0.000000 3 C 2.514440 2.670323 0.000000 4 C 1.587309 2.510402 1.440605 0.000000 5 H 1.124756 2.117189 3.198598 2.158702 0.000000 6 H 1.118984 2.133163 3.277274 2.222599 1.815149 7 H 2.157905 3.189592 2.122261 1.124359 2.137987 8 H 2.222835 3.277962 2.127684 1.119373 2.874713 9 C 2.479066 1.442456 2.517954 2.941509 2.854689 10 H 3.435232 2.134826 3.307896 3.946216 3.877599 11 H 2.832129 2.115822 3.170927 3.360676 2.751090 12 C 2.960878 2.514035 1.451381 2.497453 3.428014 13 H 3.933096 3.262034 2.138926 3.441222 4.501157 14 H 3.451998 3.218925 2.128168 2.899511 3.582680 15 H 3.409397 3.544258 1.096207 2.207801 4.196223 16 H 2.220681 1.095866 3.540902 3.416611 2.923930 17 C 3.489372 3.279303 2.667054 3.169337 4.593637 18 H 3.625270 3.826492 2.671189 2.952409 4.676115 19 C 3.146256 2.667860 3.277727 3.476715 4.246689 20 H 2.910267 2.690175 3.797633 3.574510 3.946491 21 C 4.082881 3.099977 3.985755 4.520004 5.082836 22 C 4.518340 3.953140 3.127886 4.119596 5.556904 23 O 4.807474 3.865364 3.910327 4.831887 5.805219 24 O 4.709398 3.541764 4.970146 5.425304 5.586478 25 O 5.428355 4.927222 3.567923 4.757139 6.404928 6 7 8 9 10 6 H 0.000000 7 H 2.874551 0.000000 8 H 2.323372 1.815924 0.000000 9 C 3.434352 3.393304 3.932972 0.000000 10 H 4.254339 4.483510 4.860683 1.118455 0.000000 11 H 3.868840 3.459137 4.445531 1.125174 1.818127 12 C 3.944808 2.886703 3.444334 1.587193 2.225153 13 H 4.828633 3.919263 4.244115 2.227110 2.334175 14 H 4.529574 2.845543 3.922328 2.161068 2.856324 15 H 3.964659 2.917298 2.417133 3.422101 4.016364 16 H 2.447839 4.198031 3.982911 2.200625 2.412209 17 C 3.526454 4.269226 3.053012 3.774706 4.031450 18 H 3.565972 3.987821 2.498185 4.377377 4.831573 19 C 3.017625 4.580122 3.509092 3.488517 3.629213 20 H 2.432925 4.623296 3.496696 3.860628 4.132219 21 C 4.172837 5.557949 4.787818 3.504635 3.168689 22 C 4.788413 5.121538 4.230103 3.960728 3.889052 23 O 5.082784 5.831382 5.117300 3.823460 3.391950 24 O 4.777523 6.400781 5.783753 3.914125 3.338767 25 O 5.795598 5.639398 4.856880 4.683083 4.587598 11 12 13 14 15 11 H 0.000000 12 C 2.156089 0.000000 13 H 2.901813 1.119883 0.000000 14 H 2.139922 1.124232 1.815971 0.000000 15 H 4.180101 2.214850 2.428087 2.909596 0.000000 16 H 2.916675 3.394299 3.924042 4.201488 4.250016 17 C 4.828102 3.450601 3.512106 4.508012 2.338878 18 H 5.329250 3.817129 4.010052 4.743619 2.141328 19 C 4.533773 3.761351 3.949504 4.836311 3.356341 20 H 4.770389 4.364408 4.758385 5.350963 4.032561 21 C 4.583799 3.967897 3.834320 5.063684 4.073337 22 C 5.052118 3.456129 3.034043 4.521275 2.625629 23 O 4.924632 3.808318 3.308160 4.892751 3.724529 24 O 4.870460 4.716266 4.573236 5.739040 5.189503 25 O 5.699438 3.842339 3.181164 4.764882 2.817161 16 17 18 19 20 16 H 0.000000 17 C 3.355518 0.000000 18 H 4.071917 1.089174 0.000000 19 C 2.343457 1.361266 2.223037 0.000000 20 H 2.209116 2.218847 2.752365 1.088814 0.000000 21 C 2.551515 2.305150 3.376620 1.491897 2.272524 22 C 4.012087 1.491726 2.267125 2.306229 3.376492 23 O 3.628643 2.355126 3.381491 2.355817 3.384801 24 O 2.730277 3.508845 4.564999 2.503957 2.938540 25 O 5.116549 2.504332 2.931500 3.509967 4.564500 21 22 23 24 25 21 C 0.000000 22 C 2.270481 0.000000 23 O 1.408640 1.408897 0.000000 24 O 1.218414 3.401155 2.238070 0.000000 25 O 3.401093 1.218472 2.238302 4.440933 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.336510 0.836646 -0.808066 2 6 0 -1.398444 1.330516 0.165674 3 6 0 -1.437032 -1.338067 0.077355 4 6 0 -2.365041 -0.749733 -0.854313 5 1 0 -3.387688 1.123315 -0.528922 6 1 0 -2.131785 1.231121 -1.835005 7 1 0 -3.425472 -1.013479 -0.589536 8 1 0 -2.174128 -1.090864 -1.903206 9 6 0 -1.400107 0.748887 1.485668 10 1 0 -0.548446 1.114048 2.111985 11 1 0 -2.360133 0.992168 2.019691 12 6 0 -1.378649 -0.837457 1.438416 13 1 0 -0.477274 -1.215579 1.984935 14 1 0 -2.291654 -1.146656 2.016963 15 1 0 -0.751920 -2.129672 -0.247689 16 1 0 -0.674655 2.116274 -0.078533 17 6 0 0.778589 -0.672287 -1.249648 18 1 0 0.308420 -1.366872 -1.944480 19 6 0 0.776470 0.688943 -1.239891 20 1 0 0.294605 1.385383 -1.924210 21 6 0 1.680257 1.136071 -0.140344 22 6 0 1.675838 -1.134380 -0.151167 23 8 0 2.214802 -0.003084 0.492787 24 8 0 2.027621 2.218606 0.297819 25 8 0 2.013565 -2.222275 0.281382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1477577 0.7152217 0.5891217 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.8991682320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.014180 0.005720 0.003172 Ang= -1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.671773592103E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9999 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 -0.000194003 0.000002594 0.000640590 2 6 0.002069493 -0.001691774 -0.001689867 3 6 0.004210412 0.000004629 -0.006069404 4 6 0.000980664 0.000690610 -0.000439611 5 1 -0.000296955 0.000245004 -0.000158920 6 1 0.000162837 -0.000221959 0.000015414 7 1 0.000148210 -0.000138982 -0.000273309 8 1 -0.000411746 -0.000030571 -0.000146385 9 6 -0.002204240 0.001644836 0.000599652 10 1 0.000157589 0.000377444 0.000107888 11 1 0.000354523 -0.000035982 -0.000124135 12 6 -0.005545600 -0.000644150 0.007594856 13 1 -0.000557438 -0.000074578 0.000288987 14 1 -0.000032804 -0.000371535 0.000320593 15 1 0.001239954 0.000147671 -0.001529902 16 1 -0.000621538 -0.000160229 -0.000070467 17 6 0.000989029 -0.002439118 -0.000213773 18 1 -0.000305495 -0.000616031 0.000702342 19 6 -0.001092351 0.003744629 -0.000327597 20 1 0.000036777 -0.000387555 0.000458773 21 6 -0.000017342 -0.001187714 0.000322927 22 6 -0.000432112 0.000891820 0.000175571 23 8 0.000485779 0.000272980 -0.000223583 24 8 0.000894922 -0.001008443 0.000030791 25 8 -0.000018567 0.000986401 0.000008570 ------------------------------------------------------------------- Cartesian Forces: Max 0.007594856 RMS 0.001627112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009267848 RMS 0.000835661 Search for a saddle point. Step number 48 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 40 41 43 44 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00937 0.00016 0.00085 0.00195 0.00483 Eigenvalues --- 0.00845 0.01202 0.01285 0.01499 0.01982 Eigenvalues --- 0.02125 0.02673 0.02836 0.03020 0.03388 Eigenvalues --- 0.03489 0.03592 0.03661 0.03682 0.03861 Eigenvalues --- 0.03891 0.03929 0.04142 0.04270 0.04603 Eigenvalues --- 0.05037 0.05111 0.05533 0.05585 0.06337 Eigenvalues --- 0.06856 0.06964 0.07243 0.08109 0.08362 Eigenvalues --- 0.08871 0.09330 0.10940 0.11709 0.14681 Eigenvalues --- 0.17518 0.18964 0.21594 0.26713 0.30745 Eigenvalues --- 0.31262 0.31988 0.32202 0.32298 0.32595 Eigenvalues --- 0.32747 0.33311 0.33606 0.33705 0.34363 Eigenvalues --- 0.34419 0.35138 0.39399 0.39698 0.41120 Eigenvalues --- 0.45533 0.46478 0.55325 0.57231 0.63689 Eigenvalues --- 1.07908 1.18826 1.43434 1.49441 Eigenvectors required to have negative eigenvalues: R7 R11 D51 A18 D41 1 0.52380 0.51308 -0.19701 -0.18838 0.18514 D40 D49 D23 D50 D42 1 0.17509 -0.17325 0.17322 -0.16466 0.16074 RFO step: Lambda0=1.312489321D-05 Lambda=-5.59395633D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02187491 RMS(Int)= 0.00023385 Iteration 2 RMS(Cart)= 0.00030461 RMS(Int)= 0.00007404 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72018 -0.00003 0.00000 0.00256 0.00252 2.72271 R2 2.99958 0.00010 0.00000 -0.00024 -0.00032 2.99926 R3 2.12548 0.00014 0.00000 0.00081 0.00081 2.12629 R4 2.11457 0.00007 0.00000 0.00000 0.00000 2.11457 R5 2.72585 -0.00147 0.00000 -0.00321 -0.00325 2.72260 R6 2.07089 -0.00034 0.00000 -0.00102 -0.00102 2.06986 R7 5.04153 0.00049 0.00000 0.00721 0.00713 5.04865 R8 2.72235 -0.00051 0.00000 0.00039 0.00036 2.72271 R9 2.74271 -0.00927 0.00000 -0.02198 -0.02189 2.72082 R10 2.07153 -0.00069 0.00000 -0.00115 -0.00115 2.07038 R11 5.04000 0.00086 0.00000 -0.00211 -0.00202 5.03799 R12 2.12473 0.00011 0.00000 0.00138 0.00138 2.12611 R13 2.11531 0.00008 0.00000 -0.00031 -0.00031 2.11500 R14 2.11357 0.00016 0.00000 0.00236 0.00236 2.11593 R15 2.12627 0.00002 0.00000 0.00011 0.00011 2.12638 R16 2.99936 -0.00108 0.00000 -0.00633 -0.00626 2.99310 R17 2.11627 -0.00046 0.00000 0.00069 0.00069 2.11696 R18 2.12449 -0.00031 0.00000 0.00169 0.00169 2.12618 R19 2.05824 0.00022 0.00000 0.00108 0.00108 2.05932 R20 2.57242 -0.00145 0.00000 -0.00459 -0.00456 2.56786 R21 2.81895 0.00073 0.00000 -0.00016 -0.00017 2.81879 R22 2.05756 0.00043 0.00000 0.00170 0.00170 2.05926 R23 2.81928 0.00073 0.00000 -0.00069 -0.00068 2.81860 R24 2.66194 0.00094 0.00000 0.00305 0.00304 2.66499 R25 2.30247 0.00134 0.00000 0.00062 0.00062 2.30309 R26 2.66243 0.00085 0.00000 0.00286 0.00284 2.66527 R27 2.30258 0.00096 0.00000 0.00051 0.00051 2.30308 A1 1.95446 -0.00066 0.00000 0.00470 0.00461 1.95907 A2 1.93234 0.00038 0.00000 -0.00072 -0.00070 1.93164 A3 1.96128 0.00000 0.00000 -0.00260 -0.00258 1.95870 A4 1.81848 -0.00026 0.00000 -0.00455 -0.00450 1.81397 A5 1.90591 0.00061 0.00000 0.00302 0.00303 1.90894 A6 1.88484 -0.00007 0.00000 -0.00006 -0.00008 1.88476 A7 2.07138 -0.00087 0.00000 0.00062 0.00065 2.07203 A8 2.12430 0.00024 0.00000 -0.00487 -0.00503 2.11928 A9 1.66329 0.00090 0.00000 0.01843 0.01841 1.68170 A10 2.08725 0.00062 0.00000 0.00402 0.00409 2.09135 A11 1.96719 -0.00116 0.00000 -0.03597 -0.03600 1.93119 A12 1.06625 0.00014 0.00000 0.00504 0.00539 1.07164 A13 2.08464 -0.00019 0.00000 -0.00515 -0.00509 2.07954 A14 2.10105 0.00079 0.00000 0.01327 0.01319 2.11424 A15 1.68245 0.00053 0.00000 0.00619 0.00620 1.68865 A16 2.09671 -0.00060 0.00000 -0.00789 -0.00788 2.08882 A17 1.92524 -0.00062 0.00000 -0.01211 -0.01230 1.91294 A18 1.06276 0.00036 0.00000 0.01494 0.01494 1.07769 A19 1.95814 0.00031 0.00000 0.00308 0.00299 1.96113 A20 1.81783 -0.00018 0.00000 -0.00361 -0.00357 1.81426 A21 1.90584 -0.00011 0.00000 0.00228 0.00227 1.90811 A22 1.93848 -0.00019 0.00000 -0.00494 -0.00491 1.93358 A23 1.95161 0.00013 0.00000 0.00405 0.00405 1.95566 A24 1.88603 0.00002 0.00000 -0.00149 -0.00149 1.88453 A25 1.96050 0.00023 0.00000 -0.00417 -0.00400 1.95650 A26 1.92636 0.00025 0.00000 0.00400 0.00395 1.93031 A27 1.95600 -0.00049 0.00000 0.00436 0.00410 1.96010 A28 1.88950 -0.00012 0.00000 -0.00369 -0.00372 1.88578 A29 1.90995 -0.00003 0.00000 -0.00253 -0.00253 1.90742 A30 1.81498 0.00018 0.00000 0.00226 0.00240 1.81738 A31 1.95208 0.00212 0.00000 0.01069 0.01059 1.96266 A32 1.95364 -0.00096 0.00000 -0.00168 -0.00173 1.95191 A33 1.93377 -0.00044 0.00000 -0.00034 -0.00022 1.93356 A34 1.91115 -0.00039 0.00000 -0.00235 -0.00231 1.90884 A35 1.82202 -0.00085 0.00000 -0.00550 -0.00549 1.81653 A36 1.88563 0.00048 0.00000 -0.00144 -0.00147 1.88416 A37 1.36904 0.00025 0.00000 0.00993 0.01009 1.37913 A38 1.81807 0.00011 0.00000 0.00672 0.00664 1.82471 A39 1.62678 -0.00021 0.00000 -0.01002 -0.01002 1.61676 A40 2.26738 -0.00032 0.00000 -0.00770 -0.00775 2.25963 A41 2.13160 -0.00010 0.00000 0.00561 0.00563 2.13723 A42 1.88118 0.00040 0.00000 0.00141 0.00141 1.88258 A43 1.81885 -0.00007 0.00000 -0.00122 -0.00147 1.81738 A44 1.38627 0.00011 0.00000 0.00230 0.00237 1.38864 A45 1.60430 -0.00006 0.00000 0.00672 0.00685 1.61114 A46 2.25984 0.00006 0.00000 -0.00045 -0.00041 2.25943 A47 1.87972 0.00050 0.00000 0.00287 0.00283 1.88255 A48 2.14077 -0.00057 0.00000 -0.00310 -0.00313 2.13764 A49 1.89524 -0.00048 0.00000 -0.00303 -0.00300 1.89223 A50 2.35186 0.00008 0.00000 0.00184 0.00182 2.35368 A51 2.03609 0.00040 0.00000 0.00119 0.00118 2.03727 A52 1.89434 -0.00039 0.00000 -0.00229 -0.00229 1.89205 A53 2.35280 0.00001 0.00000 0.00115 0.00115 2.35395 A54 2.03603 0.00037 0.00000 0.00115 0.00115 2.03718 A55 1.87418 -0.00003 0.00000 0.00115 0.00113 1.87531 D1 -0.81834 0.00088 0.00000 0.01605 0.01605 -0.80229 D2 2.29936 0.00042 0.00000 0.00481 0.00482 2.30418 D3 1.26768 -0.00028 0.00000 -0.01479 -0.01486 1.25283 D4 1.20283 0.00039 0.00000 0.01284 0.01285 1.21567 D5 -1.96266 -0.00006 0.00000 0.00160 0.00162 -1.96104 D6 -2.99434 -0.00077 0.00000 -0.01799 -0.01806 -3.01240 D7 -2.97112 0.00057 0.00000 0.01047 0.01049 -2.96063 D8 0.14658 0.00012 0.00000 -0.00077 -0.00074 0.14584 D9 -0.88510 -0.00059 0.00000 -0.02037 -0.02041 -0.90551 D10 -0.01055 0.00013 0.00000 0.00574 0.00571 -0.00484 D11 2.08760 -0.00005 0.00000 -0.00080 -0.00082 2.08679 D12 -2.18431 -0.00017 0.00000 -0.00332 -0.00333 -2.18764 D13 -2.09980 0.00017 0.00000 0.00692 0.00691 -2.09289 D14 -0.00164 0.00000 0.00000 0.00037 0.00038 -0.00126 D15 2.00963 -0.00012 0.00000 -0.00214 -0.00214 2.00750 D16 2.17313 0.00011 0.00000 0.00794 0.00793 2.18105 D17 -2.01190 -0.00006 0.00000 0.00140 0.00140 -2.01050 D18 -0.00063 -0.00018 0.00000 -0.00112 -0.00112 -0.00175 D19 3.01198 -0.00048 0.00000 -0.03611 -0.03608 2.97589 D20 -1.16075 -0.00031 0.00000 -0.04084 -0.04078 -1.20153 D21 0.85327 -0.00024 0.00000 -0.03291 -0.03281 0.82046 D22 -0.10624 -0.00003 0.00000 -0.02499 -0.02492 -0.13115 D23 2.00422 0.00014 0.00000 -0.02972 -0.02962 1.97461 D24 -2.26494 0.00022 0.00000 -0.02179 -0.02164 -2.28659 D25 1.09096 -0.00025 0.00000 -0.03421 -0.03421 1.05675 D26 -3.08176 -0.00008 0.00000 -0.03894 -0.03891 -3.12068 D27 -1.06774 0.00000 0.00000 -0.03101 -0.03094 -1.09868 D28 -1.17786 0.00004 0.00000 0.03238 0.03241 -1.14545 D29 1.06159 0.00012 0.00000 0.03237 0.03246 1.09405 D30 -3.07681 -0.00046 0.00000 0.02767 0.02774 -3.04907 D31 0.98894 -0.00091 0.00000 0.02933 0.02915 1.01809 D32 -3.05480 -0.00082 0.00000 0.02932 0.02919 -3.02560 D33 -0.91001 -0.00140 0.00000 0.02463 0.02448 -0.88554 D34 2.94994 0.00034 0.00000 0.05044 0.05036 3.00030 D35 -1.09380 0.00042 0.00000 0.05043 0.05040 -1.04340 D36 1.05099 -0.00016 0.00000 0.04573 0.04568 1.09667 D37 0.80579 -0.00014 0.00000 -0.00941 -0.00944 0.79635 D38 -1.22078 0.00001 0.00000 -0.00366 -0.00371 -1.22449 D39 2.95399 0.00004 0.00000 -0.00110 -0.00116 2.95283 D40 -2.29309 -0.00025 0.00000 -0.01532 -0.01536 -2.30845 D41 1.96352 -0.00010 0.00000 -0.00957 -0.00962 1.95390 D42 -0.14490 -0.00007 0.00000 -0.00701 -0.00707 -0.15197 D43 -1.24787 0.00033 0.00000 0.00329 0.00342 -1.24444 D44 3.00875 0.00048 0.00000 0.00904 0.00916 3.01791 D45 0.90033 0.00051 0.00000 0.01159 0.01171 0.91204 D46 -0.76960 0.00003 0.00000 -0.00974 -0.00975 -0.77935 D47 -2.92175 -0.00033 0.00000 -0.01339 -0.01335 -2.93510 D48 1.25540 0.00001 0.00000 -0.01018 -0.01015 1.24525 D49 2.32939 0.00018 0.00000 -0.00332 -0.00340 2.32599 D50 0.17724 -0.00018 0.00000 -0.00697 -0.00699 0.17024 D51 -1.92879 0.00016 0.00000 -0.00376 -0.00380 -1.93259 D52 1.15375 0.00015 0.00000 -0.01376 -0.01374 1.14001 D53 -0.99841 -0.00021 0.00000 -0.01741 -0.01734 -1.01574 D54 -3.10444 0.00013 0.00000 -0.01420 -0.01414 -3.11858 D55 -1.13853 0.00023 0.00000 0.02186 0.02183 -1.11670 D56 1.10586 -0.00007 0.00000 0.01509 0.01518 1.12104 D57 3.01258 0.00030 0.00000 0.01467 0.01471 3.02729 D58 2.96872 0.00041 0.00000 0.02921 0.02916 2.99789 D59 -1.07008 0.00011 0.00000 0.02244 0.02252 -1.04756 D60 0.83665 0.00048 0.00000 0.02202 0.02204 0.85868 D61 0.97920 0.00077 0.00000 0.03058 0.03055 1.00975 D62 -3.05960 0.00047 0.00000 0.02381 0.02390 -3.03570 D63 -1.15288 0.00083 0.00000 0.02339 0.02342 -1.12946 D64 -0.05551 -0.00003 0.00000 0.02762 0.02777 -0.02774 D65 2.12049 -0.00005 0.00000 0.03131 0.03136 2.15184 D66 -2.14738 -0.00011 0.00000 0.02576 0.02583 -2.12154 D67 -2.24229 0.00005 0.00000 0.03178 0.03191 -2.21038 D68 -0.06629 0.00003 0.00000 0.03547 0.03550 -0.03079 D69 1.94903 -0.00002 0.00000 0.02992 0.02998 1.97900 D70 2.02526 0.00012 0.00000 0.03600 0.03609 2.06135 D71 -2.08193 0.00010 0.00000 0.03968 0.03968 -2.04225 D72 -0.06661 0.00004 0.00000 0.03413 0.03416 -0.03245 D73 0.03145 -0.00018 0.00000 -0.02086 -0.02097 0.01048 D74 -1.50275 -0.00027 0.00000 -0.02279 -0.02280 -1.52554 D75 1.71961 -0.00012 0.00000 -0.01313 -0.01319 1.70642 D76 1.54392 0.00017 0.00000 -0.00379 -0.00392 1.54001 D77 0.00973 0.00008 0.00000 -0.00572 -0.00574 0.00399 D78 -3.05110 0.00023 0.00000 0.00394 0.00386 -3.04723 D79 -1.68140 -0.00010 0.00000 -0.01276 -0.01283 -1.69423 D80 3.06759 -0.00020 0.00000 -0.01469 -0.01466 3.05293 D81 0.00676 -0.00005 0.00000 -0.00503 -0.00505 0.00171 D82 -1.86338 -0.00002 0.00000 0.00314 0.00322 -1.86016 D83 1.27177 0.00006 0.00000 0.00645 0.00653 1.27831 D84 3.05221 -0.00018 0.00000 -0.00190 -0.00195 3.05027 D85 -0.09582 -0.00011 0.00000 0.00142 0.00137 -0.09445 D86 -0.01355 0.00008 0.00000 0.00698 0.00697 -0.00659 D87 3.12160 0.00016 0.00000 0.01029 0.01028 3.13188 D88 1.84483 -0.00003 0.00000 0.00288 0.00273 1.84756 D89 -1.29352 -0.00010 0.00000 0.00232 0.00219 -1.29132 D90 0.00214 0.00000 0.00000 0.00153 0.00157 0.00371 D91 -3.13621 -0.00006 0.00000 0.00096 0.00104 -3.13518 D92 -3.06542 0.00011 0.00000 0.01027 0.01023 -3.05519 D93 0.07941 0.00005 0.00000 0.00970 0.00970 0.08911 D94 -0.01058 0.00005 0.00000 0.00285 0.00282 -0.00777 D95 3.12843 0.00010 0.00000 0.00331 0.00324 3.13168 D96 0.01465 -0.00008 0.00000 -0.00589 -0.00586 0.00879 D97 -3.12183 -0.00014 0.00000 -0.00852 -0.00849 -3.13032 Item Value Threshold Converged? Maximum Force 0.009268 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.122448 0.001800 NO RMS Displacement 0.021954 0.001200 NO Predicted change in Energy=-2.855288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007730 -2.289286 -2.826982 2 6 0 3.433733 -2.329968 -3.028838 3 6 0 2.469483 0.170637 -3.092835 4 6 0 1.436942 -0.808924 -2.868746 5 1 0 1.472360 -2.809927 -3.668622 6 1 0 1.701881 -2.778140 -1.868023 7 1 0 0.707707 -0.823482 -3.725384 8 1 0 0.862630 -0.606750 -1.929638 9 6 0 4.004228 -1.549655 -4.097190 10 1 0 5.122703 -1.525716 -4.050519 11 1 0 3.705986 -1.970093 -5.097406 12 6 0 3.449720 -0.066195 -4.120483 13 1 0 4.306813 0.651918 -4.052224 14 1 0 2.990261 0.038251 -5.142198 15 1 0 2.539678 1.071610 -2.473434 16 1 0 4.087368 -2.912019 -2.370269 17 6 0 3.619332 -0.032058 -0.696119 18 1 0 2.634857 0.346873 -0.422679 19 6 0 4.098020 -1.303095 -0.653577 20 1 0 3.600346 -2.220364 -0.339872 21 6 0 5.545704 -1.258917 -1.009877 22 6 0 4.744160 0.867794 -1.083430 23 8 0 5.902604 0.082574 -1.258540 24 8 0 6.428269 -2.091388 -1.125645 25 8 0 4.861014 2.066344 -1.270910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440793 0.000000 3 C 2.516965 2.680839 0.000000 4 C 1.587140 2.515228 1.440797 0.000000 5 H 1.125187 2.118175 3.195238 2.155242 0.000000 6 H 1.118983 2.132524 3.284001 2.224736 1.815447 7 H 2.155404 3.191534 2.119492 1.125089 2.129291 8 H 2.224276 3.284553 2.130571 1.119211 2.872251 9 C 2.479211 1.440739 2.514672 2.940869 2.860474 10 H 3.432658 2.131495 3.291557 3.936395 3.888450 11 H 2.853205 2.117216 3.182761 3.385822 2.781335 12 C 2.948663 2.513287 1.439796 2.483901 3.412066 13 H 3.929082 3.271274 2.127872 3.430865 4.490617 14 H 3.426809 3.204905 2.118637 2.880814 3.547896 15 H 3.421050 3.560693 1.095599 2.215560 4.199282 16 H 2.218396 1.095325 3.555618 3.419977 2.921372 17 C 3.497559 3.279698 2.665987 3.175950 4.600198 18 H 3.622609 3.820438 2.681071 2.958735 4.674712 19 C 3.172630 2.671631 3.282377 3.497501 4.272603 20 H 2.954132 2.696352 3.817662 3.614925 3.994557 21 C 4.108625 3.111877 3.980637 4.532087 5.105555 22 C 4.527161 3.965793 3.114144 4.115389 5.559994 23 O 4.822425 3.879386 3.893420 4.830080 5.813959 24 O 4.740768 3.556166 4.965741 5.440263 5.616411 25 O 5.434529 4.945200 3.554228 4.748107 6.403907 6 7 8 9 10 6 H 0.000000 7 H 2.873823 0.000000 8 H 2.328749 1.815400 0.000000 9 C 3.432078 3.395970 3.931537 0.000000 10 H 4.246631 4.482302 4.846736 1.119704 0.000000 11 H 3.885651 3.490964 4.469689 1.125232 1.816736 12 C 3.934865 2.871971 3.432934 1.583880 2.221254 13 H 4.829255 3.903484 4.236981 2.222725 2.325461 14 H 4.506906 2.821346 3.906837 2.154441 2.860955 15 H 3.986101 2.918024 2.434152 3.413578 3.988147 16 H 2.441460 4.197670 3.988403 2.201183 2.411845 17 C 3.548372 4.275554 3.074288 3.744133 3.967763 18 H 3.567235 3.998937 2.514182 4.355918 4.780919 19 C 3.064657 4.600027 3.546967 3.453702 3.555102 20 H 2.500106 4.666940 3.553335 3.838021 4.070505 21 C 4.221307 5.565051 4.816894 3.462972 3.081496 22 C 4.812887 5.112073 4.237526 3.933740 3.830901 23 O 5.118714 5.821788 5.130973 3.784962 3.315116 24 O 4.833374 6.410231 5.816089 3.872923 3.252596 25 O 5.814267 5.623655 4.854527 4.668768 4.549462 11 12 13 14 15 11 H 0.000000 12 C 2.155198 0.000000 13 H 2.885887 1.120248 0.000000 14 H 2.132538 1.125128 1.816023 0.000000 15 H 4.182996 2.198988 2.406550 2.897094 0.000000 16 H 2.910318 3.401259 3.946996 4.194202 4.274961 17 C 4.809867 3.428733 3.493408 4.490913 2.354270 18 H 5.326229 3.808987 4.007754 4.742934 2.177132 19 C 4.510675 3.737600 3.926382 4.813944 3.373357 20 H 4.765283 4.353867 4.746647 5.341899 4.063766 21 C 4.538527 3.935938 3.800266 5.028818 4.075482 22 C 5.024282 3.430977 3.008590 4.498656 2.614076 23 O 4.876009 3.772201 3.267320 4.854535 3.709911 24 O 4.816682 4.684253 4.537750 5.699822 5.190591 25 O 5.680580 3.828779 3.169140 4.753920 2.797171 16 17 18 19 20 16 H 0.000000 17 C 3.363928 0.000000 18 H 4.064883 1.089747 0.000000 19 C 2.352824 1.358855 2.217330 0.000000 20 H 2.199566 2.217195 2.744035 1.089713 0.000000 21 C 2.590397 2.305328 3.375855 1.491539 2.271059 22 C 4.046519 1.491638 2.270928 2.305435 3.376079 23 O 3.674045 2.354313 3.383296 2.354268 3.383469 24 O 2.775309 3.509339 4.563908 2.504858 2.937895 25 O 5.156668 2.505085 2.938002 3.509470 4.564207 21 22 23 24 25 21 C 0.000000 22 C 2.273936 0.000000 23 O 1.410251 1.410400 0.000000 24 O 1.218742 3.405109 2.240557 0.000000 25 O 3.405041 1.218739 2.240627 4.445687 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.364286 0.813803 -0.801543 2 6 0 -1.412147 1.341215 0.142466 3 6 0 -1.428317 -1.339323 0.105720 4 6 0 -2.376064 -0.773185 -0.820109 5 1 0 -3.413699 1.089057 -0.503193 6 1 0 -2.188340 1.195869 -1.838458 7 1 0 -3.428960 -1.040048 -0.526820 8 1 0 -2.207354 -1.132633 -1.866515 9 6 0 -1.363096 0.774553 1.466179 10 1 0 -0.480895 1.142358 2.049427 11 1 0 -2.294342 1.033324 2.042344 12 6 0 -1.350914 -0.809097 1.442090 13 1 0 -0.445658 -1.181985 1.986536 14 1 0 -2.258998 -1.098919 2.039835 15 1 0 -0.745806 -2.139695 -0.200743 16 1 0 -0.710566 2.134642 -0.136807 17 6 0 0.769203 -0.674069 -1.249207 18 1 0 0.294948 -1.362733 -1.948045 19 6 0 0.774548 0.684769 -1.244997 20 1 0 0.302904 1.381272 -1.937751 21 6 0 1.679284 1.135320 -0.148116 22 6 0 1.668515 -1.138584 -0.153558 23 8 0 2.209390 -0.005607 0.489128 24 8 0 2.031120 2.218557 0.285636 25 8 0 2.009042 -2.227065 0.276066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1503022 0.7176231 0.5891091 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1265600759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004941 -0.003616 -0.000144 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.697929258428E-02 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9999 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 -0.000026946 -0.000026205 0.000118510 2 6 -0.000278747 -0.000243426 0.000054989 3 6 -0.000911403 -0.000019579 0.000977993 4 6 -0.000149130 0.000111464 0.000036606 5 1 -0.000023949 -0.000068861 0.000056703 6 1 0.000064410 0.000010552 0.000035026 7 1 0.000039918 0.000043607 -0.000019832 8 1 -0.000071472 0.000003550 -0.000041458 9 6 0.000344375 0.000250164 -0.000389676 10 1 0.000008137 0.000052549 -0.000001932 11 1 0.000057055 -0.000041892 -0.000006991 12 6 0.001038173 -0.000078616 -0.001001660 13 1 0.000023797 0.000058115 -0.000114916 14 1 -0.000036805 -0.000058495 -0.000030230 15 1 0.000053622 0.000035538 0.000174738 16 1 -0.000113835 -0.000091235 0.000163790 17 6 -0.000706987 0.000367161 0.000204389 18 1 0.000030128 -0.000050661 0.000018029 19 6 -0.000322538 -0.000553996 0.000116692 20 1 0.000049451 -0.000010856 -0.000050751 21 6 0.000479620 0.000000251 -0.000216327 22 6 0.000417739 0.000249114 -0.000158388 23 8 -0.000080774 0.000081940 0.000029408 24 8 0.000063457 0.000036377 0.000032878 25 8 0.000052703 -0.000056560 0.000012412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038173 RMS 0.000287810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448063 RMS 0.000145222 Search for a saddle point. Step number 49 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 28 32 39 40 41 43 44 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00900 -0.00139 0.00121 0.00240 0.00489 Eigenvalues --- 0.00829 0.01200 0.01285 0.01421 0.01986 Eigenvalues --- 0.02115 0.02669 0.02834 0.03020 0.03400 Eigenvalues --- 0.03494 0.03598 0.03661 0.03686 0.03862 Eigenvalues --- 0.03891 0.03938 0.04164 0.04281 0.04610 Eigenvalues --- 0.05076 0.05116 0.05513 0.05581 0.06339 Eigenvalues --- 0.06867 0.06965 0.07241 0.08109 0.08362 Eigenvalues --- 0.08879 0.09333 0.10943 0.11715 0.14682 Eigenvalues --- 0.17530 0.18961 0.21604 0.26775 0.30779 Eigenvalues --- 0.31319 0.31998 0.32202 0.32299 0.32595 Eigenvalues --- 0.32747 0.33359 0.33616 0.33710 0.34382 Eigenvalues --- 0.34425 0.35248 0.39602 0.39746 0.41128 Eigenvalues --- 0.45550 0.46528 0.55330 0.57250 0.63732 Eigenvalues --- 1.07912 1.18801 1.43436 1.49391 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 0.51414 0.51358 -0.18683 -0.18439 0.18280 D23 D40 D49 D42 D5 1 0.18108 0.17469 -0.16405 0.15877 -0.15755 RFO step: Lambda0=1.787395205D-07 Lambda=-1.41517658D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05480399 RMS(Int)= 0.00211779 Iteration 2 RMS(Cart)= 0.00257716 RMS(Int)= 0.00061228 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00061228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72271 0.00013 0.00000 -0.00204 -0.00228 2.72043 R2 2.99926 0.00021 0.00000 0.00458 0.00440 3.00366 R3 2.12629 0.00000 0.00000 -0.00064 -0.00064 2.12565 R4 2.11457 0.00001 0.00000 0.00038 0.00038 2.11495 R5 2.72260 0.00067 0.00000 0.01211 0.01208 2.73469 R6 2.06986 0.00008 0.00000 0.00224 0.00224 2.07211 R7 5.04865 0.00001 0.00000 -0.00023 -0.00031 5.04834 R8 2.72271 0.00006 0.00000 -0.00309 -0.00300 2.71971 R9 2.72082 0.00145 0.00000 0.02518 0.02530 2.74613 R10 2.07038 0.00013 0.00000 0.00066 0.00066 2.07104 R11 5.03799 -0.00005 0.00000 0.06163 0.06172 5.09970 R12 2.12611 -0.00001 0.00000 -0.00049 -0.00049 2.12562 R13 2.11500 0.00000 0.00000 -0.00091 -0.00091 2.11410 R14 2.11593 0.00001 0.00000 0.00171 0.00171 2.11764 R15 2.12638 0.00001 0.00000 -0.00111 -0.00111 2.12527 R16 2.99310 -0.00002 0.00000 0.00108 0.00124 2.99434 R17 2.11696 0.00005 0.00000 -0.00338 -0.00338 2.11358 R18 2.12618 0.00004 0.00000 -0.00068 -0.00068 2.12551 R19 2.05932 -0.00004 0.00000 -0.00154 -0.00154 2.05779 R20 2.56786 0.00045 0.00000 0.00483 0.00524 2.57310 R21 2.81879 0.00047 0.00000 0.00535 0.00547 2.82426 R22 2.05926 -0.00003 0.00000 -0.00144 -0.00144 2.05782 R23 2.81860 0.00053 0.00000 0.00511 0.00522 2.82382 R24 2.66499 0.00008 0.00000 -0.00170 -0.00200 2.66299 R25 2.30309 0.00002 0.00000 -0.00052 -0.00052 2.30257 R26 2.66527 -0.00003 0.00000 -0.00240 -0.00270 2.66257 R27 2.30308 -0.00005 0.00000 -0.00056 -0.00056 2.30252 A1 1.95907 0.00007 0.00000 0.00581 0.00443 1.96350 A2 1.93164 -0.00005 0.00000 0.00315 0.00341 1.93505 A3 1.95870 -0.00002 0.00000 -0.00533 -0.00485 1.95385 A4 1.81397 0.00002 0.00000 -0.00098 -0.00057 1.81340 A5 1.90894 -0.00003 0.00000 -0.00396 -0.00350 1.90544 A6 1.88476 0.00000 0.00000 0.00153 0.00133 1.88609 A7 2.07203 0.00012 0.00000 0.01843 0.01798 2.09001 A8 2.11928 -0.00013 0.00000 -0.01818 -0.01800 2.10128 A9 1.68170 -0.00015 0.00000 0.03045 0.03153 1.71324 A10 2.09135 0.00001 0.00000 -0.00045 -0.00020 2.09114 A11 1.93119 0.00010 0.00000 -0.04688 -0.04790 1.88329 A12 1.07164 -0.00002 0.00000 -0.00099 -0.00033 1.07131 A13 2.07954 0.00003 0.00000 -0.01122 -0.01202 2.06752 A14 2.11424 -0.00003 0.00000 0.00384 0.00336 2.11760 A15 1.68865 -0.00004 0.00000 -0.01445 -0.01351 1.67513 A16 2.08882 0.00000 0.00000 0.00667 0.00771 2.09654 A17 1.91294 0.00007 0.00000 0.03673 0.03595 1.94889 A18 1.07769 -0.00005 0.00000 -0.03599 -0.03577 1.04193 A19 1.96113 -0.00003 0.00000 -0.00627 -0.00729 1.95384 A20 1.81426 0.00002 0.00000 -0.00106 -0.00087 1.81339 A21 1.90811 0.00003 0.00000 0.00167 0.00213 1.91024 A22 1.93358 0.00001 0.00000 -0.00065 -0.00036 1.93321 A23 1.95566 -0.00001 0.00000 0.00572 0.00596 1.96162 A24 1.88453 -0.00002 0.00000 0.00029 0.00014 1.88467 A25 1.95650 0.00004 0.00000 -0.00935 -0.00842 1.94808 A26 1.93031 -0.00004 0.00000 0.00369 0.00481 1.93512 A27 1.96010 0.00001 0.00000 0.00633 0.00248 1.96258 A28 1.88578 -0.00001 0.00000 -0.00205 -0.00262 1.88315 A29 1.90742 -0.00003 0.00000 0.00385 0.00536 1.91278 A30 1.81738 0.00002 0.00000 -0.00212 -0.00117 1.81621 A31 1.96266 -0.00017 0.00000 -0.00987 -0.01349 1.94917 A32 1.95191 0.00009 0.00000 0.01190 0.01318 1.96509 A33 1.93356 0.00004 0.00000 -0.01049 -0.00987 1.92368 A34 1.90884 0.00006 0.00000 -0.00242 -0.00113 1.90771 A35 1.81653 0.00003 0.00000 0.00384 0.00477 1.82130 A36 1.88416 -0.00004 0.00000 0.00698 0.00647 1.89063 A37 1.37913 0.00002 0.00000 0.01327 0.01359 1.39271 A38 1.82471 -0.00007 0.00000 -0.01300 -0.01371 1.81100 A39 1.61676 0.00008 0.00000 -0.00736 -0.00722 1.60954 A40 2.25963 0.00001 0.00000 -0.00003 0.00040 2.26003 A41 2.13723 0.00008 0.00000 0.00421 0.00399 2.14122 A42 1.88258 -0.00009 0.00000 -0.00363 -0.00385 1.87874 A43 1.81738 0.00006 0.00000 0.00944 0.00869 1.82607 A44 1.38864 -0.00004 0.00000 -0.01353 -0.01315 1.37549 A45 1.61114 0.00003 0.00000 0.01285 0.01298 1.62412 A46 2.25943 0.00001 0.00000 0.00004 0.00046 2.25989 A47 1.88255 -0.00007 0.00000 0.00065 0.00043 1.88298 A48 2.13764 0.00006 0.00000 -0.00128 -0.00148 2.13616 A49 1.89223 -0.00005 0.00000 -0.00090 -0.00061 1.89162 A50 2.35368 0.00009 0.00000 0.00173 0.00158 2.35526 A51 2.03727 -0.00005 0.00000 -0.00082 -0.00097 2.03630 A52 1.89205 0.00002 0.00000 0.00174 0.00203 1.89408 A53 2.35395 0.00005 0.00000 0.00000 -0.00015 2.35380 A54 2.03718 -0.00007 0.00000 -0.00173 -0.00188 2.03530 A55 1.87531 0.00018 0.00000 0.00212 0.00197 1.87729 D1 -0.80229 -0.00003 0.00000 -0.00618 -0.00587 -0.80816 D2 2.30418 -0.00005 0.00000 -0.01244 -0.01257 2.29161 D3 1.25283 0.00004 0.00000 -0.03477 -0.03494 1.21789 D4 1.21567 0.00001 0.00000 -0.00183 -0.00166 1.21402 D5 -1.96104 -0.00001 0.00000 -0.00810 -0.00836 -1.96940 D6 -3.01240 0.00008 0.00000 -0.03043 -0.03073 -3.04313 D7 -2.96063 -0.00003 0.00000 -0.00130 -0.00090 -2.96153 D8 0.14584 -0.00005 0.00000 -0.00757 -0.00760 0.13824 D9 -0.90551 0.00004 0.00000 -0.02990 -0.02997 -0.93548 D10 -0.00484 -0.00006 0.00000 0.05347 0.05337 0.04853 D11 2.08679 -0.00005 0.00000 0.04876 0.04863 2.13542 D12 -2.18764 -0.00005 0.00000 0.04929 0.04928 -2.13836 D13 -2.09289 -0.00005 0.00000 0.04728 0.04733 -2.04556 D14 -0.00126 -0.00005 0.00000 0.04258 0.04259 0.04132 D15 2.00750 -0.00004 0.00000 0.04311 0.04324 2.05073 D16 2.18105 -0.00006 0.00000 0.04776 0.04763 2.22868 D17 -2.01050 -0.00005 0.00000 0.04306 0.04288 -1.96762 D18 -0.00175 -0.00004 0.00000 0.04359 0.04353 0.04179 D19 2.97589 -0.00004 0.00000 -0.10266 -0.10342 2.87248 D20 -1.20153 -0.00005 0.00000 -0.10905 -0.10912 -1.31065 D21 0.82046 -0.00004 0.00000 -0.10543 -0.10595 0.71451 D22 -0.13115 -0.00002 0.00000 -0.09612 -0.09638 -0.22753 D23 1.97461 -0.00003 0.00000 -0.10251 -0.10209 1.87252 D24 -2.28659 -0.00002 0.00000 -0.09889 -0.09892 -2.38550 D25 1.05675 0.00000 0.00000 -0.11921 -0.11956 0.93719 D26 -3.12068 -0.00001 0.00000 -0.12560 -0.12527 3.03724 D27 -1.09868 0.00000 0.00000 -0.12198 -0.12210 -1.22078 D28 -1.14545 0.00000 0.00000 0.04364 0.04342 -1.10203 D29 1.09405 0.00000 0.00000 0.04098 0.04122 1.13527 D30 -3.04907 0.00006 0.00000 0.03814 0.03803 -3.01104 D31 1.01809 0.00010 0.00000 0.06253 0.06098 1.07907 D32 -3.02560 0.00010 0.00000 0.05986 0.05879 -2.96681 D33 -0.88554 0.00016 0.00000 0.05703 0.05560 -0.82994 D34 3.00030 0.00007 0.00000 0.08202 0.08183 3.08212 D35 -1.04340 0.00006 0.00000 0.07935 0.07963 -0.96376 D36 1.09667 0.00012 0.00000 0.07652 0.07644 1.17311 D37 0.79635 0.00002 0.00000 -0.00192 -0.00238 0.79397 D38 -1.22449 0.00001 0.00000 0.00370 0.00342 -1.22106 D39 2.95283 0.00003 0.00000 -0.00012 -0.00058 2.95225 D40 -2.30845 0.00003 0.00000 0.02037 0.02016 -2.28829 D41 1.95390 0.00001 0.00000 0.02599 0.02596 1.97986 D42 -0.15197 0.00004 0.00000 0.02217 0.02196 -0.13001 D43 -1.24444 -0.00005 0.00000 -0.03210 -0.03185 -1.27630 D44 3.01791 -0.00006 0.00000 -0.02647 -0.02605 2.99186 D45 0.91204 -0.00004 0.00000 -0.03029 -0.03005 0.88199 D46 -0.77935 -0.00001 0.00000 -0.10747 -0.10719 -0.88654 D47 -2.93510 -0.00002 0.00000 -0.10589 -0.10544 -3.04054 D48 1.24525 -0.00005 0.00000 -0.11560 -0.11574 1.12951 D49 2.32599 -0.00002 0.00000 -0.12948 -0.12954 2.19646 D50 0.17024 -0.00003 0.00000 -0.12790 -0.12779 0.04245 D51 -1.93259 -0.00006 0.00000 -0.13761 -0.13809 -2.07068 D52 1.14001 0.00001 0.00000 -0.10600 -0.10588 1.03413 D53 -1.01574 0.00000 0.00000 -0.10442 -0.10413 -1.11987 D54 -3.11858 -0.00004 0.00000 -0.11413 -0.11443 3.05018 D55 -1.11670 0.00002 0.00000 0.03742 0.03715 -1.07955 D56 1.12104 0.00003 0.00000 0.04029 0.04045 1.16149 D57 3.02729 -0.00005 0.00000 0.03256 0.03262 3.05990 D58 2.99789 -0.00002 0.00000 0.04331 0.04399 3.04187 D59 -1.04756 -0.00001 0.00000 0.04618 0.04729 -1.00027 D60 0.85868 -0.00009 0.00000 0.03845 0.03945 0.89814 D61 1.00975 0.00001 0.00000 0.05691 0.05709 1.06684 D62 -3.03570 0.00002 0.00000 0.05978 0.06040 -2.97531 D63 -1.12946 -0.00006 0.00000 0.05205 0.05256 -1.07689 D64 -0.02774 0.00002 0.00000 0.15124 0.15079 0.12305 D65 2.15184 0.00005 0.00000 0.15780 0.15737 2.30922 D66 -2.12154 0.00005 0.00000 0.16669 0.16674 -1.95481 D67 -2.21038 -0.00002 0.00000 0.15596 0.15592 -2.05445 D68 -0.03079 0.00001 0.00000 0.16252 0.16251 0.13171 D69 1.97900 0.00001 0.00000 0.17141 0.17187 2.15087 D70 2.06135 0.00000 0.00000 0.15768 0.15715 2.21851 D71 -2.04225 0.00003 0.00000 0.16424 0.16374 -1.87851 D72 -0.03245 0.00002 0.00000 0.17313 0.17310 0.14065 D73 0.01048 0.00002 0.00000 -0.03215 -0.03208 -0.02160 D74 -1.52554 0.00003 0.00000 -0.02207 -0.02197 -1.54751 D75 1.70642 0.00005 0.00000 -0.01458 -0.01463 1.69179 D76 1.54001 -0.00001 0.00000 -0.02529 -0.02530 1.51470 D77 0.00399 -0.00001 0.00000 -0.01520 -0.01519 -0.01121 D78 -3.04723 0.00002 0.00000 -0.00772 -0.00786 -3.05509 D79 -1.69423 -0.00001 0.00000 -0.01831 -0.01820 -1.71243 D80 3.05293 0.00000 0.00000 -0.00822 -0.00809 3.04484 D81 0.00171 0.00002 0.00000 -0.00074 -0.00076 0.00095 D82 -1.86016 0.00004 0.00000 0.01626 0.01681 -1.84335 D83 1.27831 0.00005 0.00000 0.02221 0.02266 1.30097 D84 3.05027 -0.00002 0.00000 0.00555 0.00562 3.05588 D85 -0.09445 -0.00001 0.00000 0.01149 0.01146 -0.08299 D86 -0.00659 -0.00002 0.00000 -0.00060 -0.00070 -0.00729 D87 3.13188 -0.00001 0.00000 0.00534 0.00514 3.13703 D88 1.84756 0.00005 0.00000 0.01636 0.01577 1.86333 D89 -1.29132 0.00001 0.00000 0.01490 0.01441 -1.27691 D90 0.00371 -0.00001 0.00000 0.00184 0.00197 0.00567 D91 -3.13518 -0.00005 0.00000 0.00038 0.00061 -3.13457 D92 -3.05519 0.00001 0.00000 0.00861 0.00856 -3.04663 D93 0.08911 -0.00003 0.00000 0.00715 0.00720 0.09631 D94 -0.00777 0.00000 0.00000 -0.00219 -0.00239 -0.01015 D95 3.13168 0.00003 0.00000 -0.00103 -0.00130 3.13037 D96 0.00879 0.00001 0.00000 0.00177 0.00195 0.01074 D97 -3.13032 0.00001 0.00000 -0.00295 -0.00268 -3.13301 Item Value Threshold Converged? Maximum Force 0.001448 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.296527 0.001800 NO RMS Displacement 0.054914 0.001200 NO Predicted change in Energy=-5.360760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979988 -2.273941 -2.852600 2 6 0 3.407958 -2.334226 -3.024895 3 6 0 2.474460 0.175757 -3.101942 4 6 0 1.428825 -0.783109 -2.859964 5 1 0 1.451089 -2.761846 -3.717177 6 1 0 1.650276 -2.783082 -1.912048 7 1 0 0.679473 -0.776204 -3.698814 8 1 0 0.880520 -0.583965 -1.905363 9 6 0 4.040504 -1.543490 -4.058731 10 1 0 5.147882 -1.470588 -3.903300 11 1 0 3.862901 -1.994719 -5.073459 12 6 0 3.422740 -0.088653 -4.170868 13 1 0 4.250430 0.662746 -4.206578 14 1 0 2.898120 -0.084433 -5.165787 15 1 0 2.595737 1.059495 -2.465230 16 1 0 4.022560 -2.944911 -2.352835 17 6 0 3.626113 -0.044876 -0.671363 18 1 0 2.639988 0.317814 -0.385370 19 6 0 4.118649 -1.314249 -0.660300 20 1 0 3.636450 -2.241396 -0.354198 21 6 0 5.564252 -1.248893 -1.032990 22 6 0 4.743446 0.871248 -1.053343 23 8 0 5.905239 0.100184 -1.255568 24 8 0 6.454044 -2.068814 -1.176738 25 8 0 4.851885 2.074178 -1.213980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439589 0.000000 3 C 2.511512 2.679061 0.000000 4 C 1.589470 2.519947 1.439211 0.000000 5 H 1.124846 2.119304 3.171011 2.156550 0.000000 6 H 1.119184 2.128225 3.293911 2.224292 1.816209 7 H 2.156533 3.213445 2.117655 1.124831 2.130376 8 H 2.227579 3.271805 2.132984 1.118732 2.889876 9 C 2.496805 1.447133 2.514706 2.972555 2.882035 10 H 3.432914 2.131854 3.240342 3.923336 3.920239 11 H 2.924986 2.125759 3.244320 3.506035 2.871381 12 C 2.931697 2.521125 1.453187 2.485244 3.352493 13 H 3.951240 3.329861 2.147429 3.444607 4.450130 14 H 3.314777 3.147208 2.122886 2.822020 3.370596 15 H 3.411891 3.534157 1.095949 2.216459 4.180938 16 H 2.207276 1.096512 3.563193 3.414386 2.916746 17 C 3.526507 3.290566 2.698647 3.187952 4.624893 18 H 3.638684 3.819710 2.725315 2.966912 4.690280 19 C 3.209527 2.671469 3.299256 3.515080 4.307657 20 H 2.997822 2.682061 3.839654 3.644046 4.044292 21 C 4.148332 3.129735 3.982085 4.544947 5.139261 22 C 4.556999 3.993195 3.135086 4.121588 5.579875 23 O 4.857425 3.910663 3.896801 4.836587 5.838681 24 O 4.782026 3.572782 4.957984 5.453358 5.653644 25 O 5.462509 4.979795 3.580580 4.752966 6.420166 6 7 8 9 10 6 H 0.000000 7 H 2.857018 0.000000 8 H 2.329954 1.814894 0.000000 9 C 3.443548 3.466237 3.942484 0.000000 10 H 4.233317 4.526662 4.794605 1.120607 0.000000 11 H 3.938495 3.675411 4.574020 1.124644 1.815258 12 C 3.937492 2.867242 3.441036 1.584537 2.226534 13 H 4.888701 3.883316 4.266869 2.221127 2.334205 14 H 4.407565 2.748264 3.866602 2.158578 2.928605 15 H 3.995661 2.926362 2.440570 3.376703 3.870763 16 H 2.418308 4.206089 3.955593 2.207801 2.417420 17 C 3.597360 4.287538 3.058047 3.727174 3.846278 18 H 3.595251 4.002425 2.493855 4.349653 4.675869 19 C 3.133242 4.620606 3.545275 3.407051 3.405997 20 H 2.581706 4.698612 3.570482 3.791293 3.933790 21 C 4.294844 5.584901 4.810459 3.400545 2.908813 22 C 4.864072 5.121376 4.214948 3.918858 3.710798 23 O 5.181592 5.834907 5.112543 3.746549 3.170394 24 O 4.911929 6.432526 5.813763 3.795659 3.081895 25 O 5.859229 5.630994 4.828610 4.673164 4.459307 11 12 13 14 15 11 H 0.000000 12 C 2.154414 0.000000 13 H 2.822017 1.118457 0.000000 14 H 2.142082 1.124770 1.818544 0.000000 15 H 4.211506 2.216163 2.434689 2.948392 0.000000 16 H 2.886201 3.438494 4.062448 4.166461 4.252496 17 C 4.820415 3.505683 3.658995 4.553173 2.345051 18 H 5.368566 3.886890 4.161026 4.804251 2.208589 19 C 4.472630 3.782918 4.062261 4.827168 3.348387 20 H 4.731127 4.387135 4.863316 5.324379 4.054062 21 C 4.447049 3.972217 3.930922 5.054131 4.023934 22 C 5.015023 3.519182 3.198348 4.607684 2.577114 23 O 4.809995 3.833724 3.429771 4.936260 3.651898 24 O 4.680166 4.698368 4.636515 5.700428 5.131575 25 O 5.694698 3.932363 3.362964 4.908520 2.772257 16 17 18 19 20 16 H 0.000000 17 C 3.375607 0.000000 18 H 4.053122 1.088934 0.000000 19 C 2.352226 1.361625 2.219381 0.000000 20 H 2.153733 2.219325 2.746536 1.088952 0.000000 21 C 2.644860 2.310155 3.380133 1.494302 2.272057 22 C 4.095293 1.494532 2.275305 2.306784 3.376803 23 O 3.744473 2.357277 3.386218 2.355180 3.382731 24 O 2.839518 3.514104 4.568291 2.508017 2.940271 25 O 5.213063 2.507457 2.943450 3.510789 4.565160 21 22 23 24 25 21 C 0.000000 22 C 2.273573 0.000000 23 O 1.409191 1.408970 0.000000 24 O 1.218468 3.403724 2.238740 0.000000 25 O 3.403384 1.218443 2.237842 4.442149 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.398930 0.765299 -0.817846 2 6 0 -1.434059 1.342036 0.081496 3 6 0 -1.429534 -1.335920 0.158292 4 6 0 -2.371541 -0.823854 -0.801781 5 1 0 -3.446893 1.020737 -0.498779 6 1 0 -2.258662 1.124741 -1.868416 7 1 0 -3.422575 -1.109388 -0.520631 8 1 0 -2.175316 -1.203492 -1.835672 9 6 0 -1.313748 0.830521 1.429855 10 1 0 -0.362313 1.168234 1.916150 11 1 0 -2.171113 1.179215 2.068729 12 6 0 -1.408281 -0.750124 1.488007 13 1 0 -0.574820 -1.147387 2.119254 14 1 0 -2.379966 -0.952042 2.017314 15 1 0 -0.703004 -2.110192 -0.113298 16 1 0 -0.763675 2.139306 -0.260969 17 6 0 0.782310 -0.694349 -1.248416 18 1 0 0.309355 -1.390427 -1.939478 19 6 0 0.779387 0.667264 -1.253450 20 1 0 0.311202 1.356065 -1.955000 21 6 0 1.679655 1.132218 -0.155146 22 6 0 1.684850 -1.141322 -0.144213 23 8 0 2.216287 -0.000397 0.489081 24 8 0 2.023942 2.219617 0.273451 25 8 0 2.036912 -2.222467 0.293716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1495135 0.7108163 0.5852081 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4154056473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.012012 -0.000005 -0.000945 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.668603724642E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9999 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 0.000810661 -0.000329414 -0.000702160 2 6 0.001541337 0.001737742 -0.002462853 3 6 0.006524834 -0.000623644 -0.007192097 4 6 0.001061549 0.000166668 -0.000442644 5 1 -0.000003299 0.000230916 -0.000152353 6 1 -0.000205295 -0.000096345 -0.000084402 7 1 -0.000131690 -0.000215072 -0.000038203 8 1 0.000155249 0.000073330 0.000142685 9 6 -0.003131654 -0.000938281 0.003363993 10 1 -0.000159480 -0.000340850 0.000165903 11 1 -0.000193643 0.000087460 0.000062450 12 6 -0.007044534 -0.000418570 0.007804656 13 1 -0.000294342 -0.000265404 0.000647985 14 1 0.000119989 0.000397746 0.000210002 15 1 0.000123974 -0.000303968 -0.001271943 16 1 0.000681816 0.000873083 -0.000759721 17 6 0.004248936 -0.003476860 -0.000596337 18 1 -0.000149533 0.000290917 -0.000175117 19 6 -0.000046149 0.003831079 0.000527447 20 1 -0.000326012 -0.000249548 0.000061309 21 6 -0.001897073 -0.000017058 0.000309672 22 6 -0.001789078 -0.000501406 0.000970624 23 8 0.000488019 -0.000155919 -0.000309831 24 8 -0.000069806 -0.000385517 -0.000012007 25 8 -0.000314776 0.000628916 -0.000067060 ------------------------------------------------------------------- Cartesian Forces: Max 0.007804656 RMS 0.002003776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010758973 RMS 0.001025570 Search for a saddle point. Step number 50 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 33 39 40 46 47 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01220 -0.00029 0.00073 0.00165 0.00483 Eigenvalues --- 0.00815 0.01194 0.01281 0.01407 0.01979 Eigenvalues --- 0.02115 0.02668 0.02850 0.03037 0.03396 Eigenvalues --- 0.03492 0.03588 0.03661 0.03689 0.03864 Eigenvalues --- 0.03891 0.03934 0.04158 0.04279 0.04617 Eigenvalues --- 0.05083 0.05116 0.05493 0.05583 0.06345 Eigenvalues --- 0.06868 0.06972 0.07240 0.08107 0.08362 Eigenvalues --- 0.08873 0.09336 0.10956 0.11719 0.14641 Eigenvalues --- 0.17517 0.18956 0.21612 0.26907 0.30836 Eigenvalues --- 0.31374 0.32033 0.32202 0.32300 0.32595 Eigenvalues --- 0.32747 0.33395 0.33628 0.33717 0.34407 Eigenvalues --- 0.34444 0.35620 0.39688 0.40047 0.41137 Eigenvalues --- 0.45535 0.46557 0.55406 0.57246 0.63860 Eigenvalues --- 1.07914 1.18828 1.43439 1.49440 Eigenvectors required to have negative eigenvalues: R11 R7 D41 D40 D51 1 -0.52302 -0.46328 -0.22506 -0.21533 0.21230 A18 D42 D49 D50 D23 1 0.19447 -0.19194 0.19193 0.18353 -0.15625 RFO step: Lambda0=7.966720805D-05 Lambda=-6.34792901D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07142588 RMS(Int)= 0.00275320 Iteration 2 RMS(Cart)= 0.00362501 RMS(Int)= 0.00070709 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00070707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72043 -0.00136 0.00000 -0.00056 -0.00039 2.72004 R2 3.00366 -0.00082 0.00000 -0.00660 -0.00614 2.99752 R3 2.12565 0.00002 0.00000 0.00103 0.00103 2.12668 R4 2.11495 0.00003 0.00000 -0.00189 -0.00189 2.11306 R5 2.73469 -0.00563 0.00000 -0.00794 -0.00812 2.72657 R6 2.07211 -0.00057 0.00000 -0.00286 -0.00286 2.06925 R7 5.04834 0.00019 0.00000 0.11322 0.11298 5.16132 R8 2.71971 -0.00083 0.00000 0.00415 0.00434 2.72406 R9 2.74613 -0.01076 0.00000 -0.01024 -0.01008 2.73605 R10 2.07104 -0.00097 0.00000 -0.00188 -0.00188 2.06916 R11 5.09970 0.00065 0.00000 0.01964 0.01967 5.11937 R12 2.12562 0.00011 0.00000 0.00051 0.00051 2.12614 R13 2.11410 0.00006 0.00000 0.00225 0.00225 2.11635 R14 2.11764 -0.00016 0.00000 -0.00011 -0.00011 2.11754 R15 2.12527 -0.00006 0.00000 -0.00060 -0.00060 2.12467 R16 2.99434 -0.00086 0.00000 0.00906 0.00902 3.00336 R17 2.11358 -0.00042 0.00000 0.00088 0.00088 2.11446 R18 2.12551 -0.00024 0.00000 -0.00075 -0.00075 2.12475 R19 2.05779 0.00019 0.00000 0.00085 0.00085 2.05863 R20 2.57310 -0.00322 0.00000 -0.00202 -0.00281 2.57029 R21 2.82426 -0.00157 0.00000 -0.01637 -0.01653 2.80773 R22 2.05782 0.00037 0.00000 0.00154 0.00154 2.05936 R23 2.82382 -0.00161 0.00000 -0.01436 -0.01442 2.80940 R24 2.66299 -0.00008 0.00000 0.00217 0.00249 2.66548 R25 2.30257 0.00021 0.00000 0.00029 0.00029 2.30286 R26 2.66257 0.00010 0.00000 0.00380 0.00406 2.66663 R27 2.30252 0.00060 0.00000 0.00005 0.00005 2.30257 A1 1.96350 -0.00076 0.00000 -0.00873 -0.01274 1.95076 A2 1.93505 0.00037 0.00000 -0.00952 -0.00858 1.92646 A3 1.95385 0.00017 0.00000 0.01448 0.01565 1.96950 A4 1.81340 -0.00005 0.00000 0.00627 0.00718 1.82058 A5 1.90544 0.00040 0.00000 -0.00646 -0.00483 1.90061 A6 1.88609 -0.00011 0.00000 0.00358 0.00301 1.88910 A7 2.09001 -0.00059 0.00000 -0.02078 -0.02147 2.06854 A8 2.10128 0.00070 0.00000 0.01511 0.01602 2.11730 A9 1.71324 0.00098 0.00000 0.04085 0.03995 1.75319 A10 2.09114 -0.00011 0.00000 0.00510 0.00474 2.09589 A11 1.88329 -0.00082 0.00000 -0.02266 -0.02186 1.86143 A12 1.07131 0.00004 0.00000 -0.02488 -0.02460 1.04671 A13 2.06752 -0.00026 0.00000 0.00753 0.00651 2.07404 A14 2.11760 0.00033 0.00000 -0.00751 -0.00677 2.11083 A15 1.67513 0.00044 0.00000 -0.00111 -0.00167 1.67347 A16 2.09654 -0.00007 0.00000 0.00045 0.00067 2.09721 A17 1.94889 -0.00040 0.00000 -0.00722 -0.00661 1.94228 A18 1.04193 0.00018 0.00000 0.01193 0.01220 1.05413 A19 1.95384 0.00005 0.00000 0.01026 0.00614 1.95998 A20 1.81339 -0.00012 0.00000 -0.00526 -0.00408 1.80931 A21 1.91024 -0.00001 0.00000 0.00737 0.00883 1.91907 A22 1.93321 -0.00002 0.00000 0.00698 0.00794 1.94115 A23 1.96162 0.00004 0.00000 -0.01310 -0.01190 1.94972 A24 1.88467 0.00005 0.00000 -0.00598 -0.00658 1.87809 A25 1.94808 -0.00024 0.00000 0.00180 0.00215 1.95024 A26 1.93512 -0.00003 0.00000 0.00578 0.00612 1.94125 A27 1.96258 0.00007 0.00000 -0.00427 -0.00566 1.95691 A28 1.88315 0.00008 0.00000 0.00301 0.00279 1.88595 A29 1.91278 0.00003 0.00000 0.00346 0.00391 1.91669 A30 1.81621 0.00011 0.00000 -0.01021 -0.00974 1.80647 A31 1.94917 0.00135 0.00000 0.00314 0.00210 1.95127 A32 1.96509 -0.00082 0.00000 -0.00251 -0.00216 1.96293 A33 1.92368 -0.00022 0.00000 0.01018 0.01035 1.93403 A34 1.90771 -0.00036 0.00000 -0.00822 -0.00788 1.89983 A35 1.82130 -0.00022 0.00000 -0.00356 -0.00328 1.81801 A36 1.89063 0.00029 0.00000 0.00083 0.00066 1.89128 A37 1.39271 0.00008 0.00000 -0.02169 -0.02114 1.37157 A38 1.81100 0.00010 0.00000 0.00082 -0.00061 1.81040 A39 1.60954 -0.00043 0.00000 0.01906 0.01957 1.62911 A40 2.26003 -0.00002 0.00000 -0.00740 -0.00824 2.25179 A41 2.14122 -0.00080 0.00000 0.00554 0.00591 2.14713 A42 1.87874 0.00083 0.00000 0.00241 0.00286 1.88160 A43 1.82607 -0.00019 0.00000 -0.00384 -0.00540 1.82068 A44 1.37549 0.00010 0.00000 0.00832 0.00890 1.38439 A45 1.62412 -0.00022 0.00000 -0.03910 -0.03830 1.58582 A46 2.25989 0.00024 0.00000 0.00059 -0.00019 2.25969 A47 1.88298 0.00011 0.00000 0.00135 0.00144 1.88442 A48 2.13616 -0.00033 0.00000 0.00111 0.00125 2.13741 A49 1.89162 0.00031 0.00000 0.00021 -0.00005 1.89158 A50 2.35526 -0.00053 0.00000 -0.00031 -0.00018 2.35509 A51 2.03630 0.00022 0.00000 0.00009 0.00022 2.03652 A52 1.89408 -0.00019 0.00000 0.00002 -0.00039 1.89369 A53 2.35380 -0.00032 0.00000 0.00039 0.00059 2.35439 A54 2.03530 0.00051 0.00000 -0.00039 -0.00019 2.03511 A55 1.87729 -0.00106 0.00000 -0.00387 -0.00381 1.87348 D1 -0.80816 0.00041 0.00000 -0.11174 -0.11105 -0.91921 D2 2.29161 0.00036 0.00000 -0.12731 -0.12723 2.16438 D3 1.21789 -0.00016 0.00000 -0.11994 -0.11975 1.09814 D4 1.21402 0.00010 0.00000 -0.11550 -0.11538 1.09864 D5 -1.96940 0.00005 0.00000 -0.13107 -0.13156 -2.10097 D6 -3.04313 -0.00047 0.00000 -0.12370 -0.12408 3.11598 D7 -2.96153 0.00033 0.00000 -0.10765 -0.10684 -3.06837 D8 0.13824 0.00028 0.00000 -0.12322 -0.12303 0.01522 D9 -0.93548 -0.00024 0.00000 -0.11586 -0.11554 -1.05102 D10 0.04853 0.00024 0.00000 0.15824 0.15813 0.20667 D11 2.13542 0.00017 0.00000 0.16866 0.16831 2.30373 D12 -2.13836 0.00016 0.00000 0.16237 0.16254 -1.97582 D13 -2.04556 0.00023 0.00000 0.17038 0.17066 -1.87490 D14 0.04132 0.00016 0.00000 0.18080 0.18084 0.22216 D15 2.05073 0.00015 0.00000 0.17451 0.17507 2.22580 D16 2.22868 0.00021 0.00000 0.16596 0.16574 2.39442 D17 -1.96762 0.00014 0.00000 0.17639 0.17592 -1.79170 D18 0.04179 0.00013 0.00000 0.17009 0.17015 0.21194 D19 2.87248 0.00031 0.00000 0.00009 -0.00048 2.87200 D20 -1.31065 0.00024 0.00000 0.00907 0.00877 -1.30188 D21 0.71451 0.00040 0.00000 -0.00262 -0.00301 0.71150 D22 -0.22753 0.00035 0.00000 0.01533 0.01522 -0.21232 D23 1.87252 0.00027 0.00000 0.02431 0.02446 1.89698 D24 -2.38550 0.00043 0.00000 0.01261 0.01269 -2.37282 D25 0.93719 -0.00001 0.00000 -0.02392 -0.02362 0.91358 D26 3.03724 -0.00009 0.00000 -0.01494 -0.01437 3.02288 D27 -1.22078 0.00007 0.00000 -0.02664 -0.02614 -1.24692 D28 -1.10203 -0.00033 0.00000 -0.05300 -0.05123 -1.15326 D29 1.13527 -0.00005 0.00000 -0.05075 -0.04963 1.08564 D30 -3.01104 -0.00035 0.00000 -0.04229 -0.04114 -3.05218 D31 1.07907 -0.00083 0.00000 -0.06526 -0.06484 1.01424 D32 -2.96681 -0.00056 0.00000 -0.06301 -0.06324 -3.03005 D33 -0.82994 -0.00086 0.00000 -0.05455 -0.05475 -0.88469 D34 3.08212 -0.00058 0.00000 -0.05177 -0.05097 3.03115 D35 -0.96376 -0.00030 0.00000 -0.04952 -0.04937 -1.01314 D36 1.17311 -0.00061 0.00000 -0.04106 -0.04088 1.13223 D37 0.79397 -0.00009 0.00000 -0.11059 -0.11077 0.68320 D38 -1.22106 0.00004 0.00000 -0.11472 -0.11453 -1.33559 D39 2.95225 -0.00004 0.00000 -0.10297 -0.10350 2.84875 D40 -2.28829 -0.00021 0.00000 -0.11972 -0.11951 -2.40780 D41 1.97986 -0.00008 0.00000 -0.12385 -0.12327 1.85660 D42 -0.13001 -0.00016 0.00000 -0.11210 -0.11224 -0.24225 D43 -1.27630 0.00020 0.00000 -0.10422 -0.10432 -1.38062 D44 2.99186 0.00033 0.00000 -0.10834 -0.10808 2.88378 D45 0.88199 0.00025 0.00000 -0.09659 -0.09705 0.78494 D46 -0.88654 -0.00012 0.00000 -0.00205 -0.00160 -0.88814 D47 -3.04054 -0.00006 0.00000 0.00828 0.00878 -3.03176 D48 1.12951 0.00028 0.00000 0.00172 0.00205 1.13156 D49 2.19646 0.00002 0.00000 0.00668 0.00680 2.20326 D50 0.04245 0.00008 0.00000 0.01701 0.01719 0.05964 D51 -2.07068 0.00042 0.00000 0.01045 0.01045 -2.06022 D52 1.03413 0.00001 0.00000 -0.00403 -0.00453 1.02960 D53 -1.11987 0.00007 0.00000 0.00629 0.00585 -1.11402 D54 3.05018 0.00041 0.00000 -0.00027 -0.00088 3.04930 D55 -1.07955 -0.00001 0.00000 -0.06175 -0.06302 -1.14257 D56 1.16149 -0.00003 0.00000 -0.07308 -0.07488 1.08661 D57 3.05990 0.00073 0.00000 -0.06530 -0.06660 2.99330 D58 3.04187 0.00019 0.00000 -0.06693 -0.06698 2.97489 D59 -1.00027 0.00018 0.00000 -0.07826 -0.07884 -1.07912 D60 0.89814 0.00093 0.00000 -0.07048 -0.07056 0.82758 D61 1.06684 0.00005 0.00000 -0.07299 -0.07298 0.99386 D62 -2.97531 0.00004 0.00000 -0.08433 -0.08485 -3.06015 D63 -1.07689 0.00079 0.00000 -0.07654 -0.07657 -1.15346 D64 0.12305 0.00015 0.00000 0.05714 0.05695 0.18000 D65 2.30922 -0.00021 0.00000 0.05009 0.04991 2.35912 D66 -1.95481 -0.00015 0.00000 0.04552 0.04548 -1.90933 D67 -2.05445 0.00038 0.00000 0.05528 0.05531 -1.99914 D68 0.13171 0.00002 0.00000 0.04824 0.04827 0.17998 D69 2.15087 0.00008 0.00000 0.04366 0.04384 2.19471 D70 2.21851 0.00022 0.00000 0.05549 0.05536 2.27387 D71 -1.87851 -0.00014 0.00000 0.04845 0.04831 -1.83020 D72 0.14065 -0.00008 0.00000 0.04387 0.04389 0.18453 D73 -0.02160 -0.00011 0.00000 0.06764 0.06740 0.04580 D74 -1.54751 -0.00014 0.00000 0.05969 0.06013 -1.48738 D75 1.69179 -0.00039 0.00000 0.02383 0.02404 1.71583 D76 1.51470 0.00006 0.00000 0.03820 0.03758 1.55229 D77 -0.01121 0.00004 0.00000 0.03025 0.03032 0.01911 D78 -3.05509 -0.00022 0.00000 -0.00561 -0.00577 -3.06087 D79 -1.71243 0.00008 0.00000 0.04594 0.04547 -1.66696 D80 3.04484 0.00006 0.00000 0.03799 0.03821 3.08304 D81 0.00095 -0.00019 0.00000 0.00213 0.00212 0.00307 D82 -1.84335 0.00011 0.00000 -0.00309 -0.00209 -1.84544 D83 1.30097 -0.00008 0.00000 -0.00854 -0.00771 1.29325 D84 3.05588 0.00023 0.00000 0.01089 0.01089 3.06677 D85 -0.08299 0.00004 0.00000 0.00545 0.00527 -0.07772 D86 -0.00729 0.00017 0.00000 0.00456 0.00441 -0.00288 D87 3.13703 -0.00002 0.00000 -0.00089 -0.00121 3.13582 D88 1.86333 -0.00011 0.00000 -0.02578 -0.02675 1.83658 D89 -1.27691 -0.00007 0.00000 -0.02659 -0.02741 -1.30432 D90 0.00567 0.00016 0.00000 -0.00814 -0.00796 -0.00229 D91 -3.13457 0.00019 0.00000 -0.00895 -0.00862 3.13999 D92 -3.04663 -0.00011 0.00000 -0.04087 -0.04087 -3.08751 D93 0.09631 -0.00007 0.00000 -0.04169 -0.04154 0.05477 D94 -0.01015 -0.00004 0.00000 0.01090 0.01060 0.00045 D95 3.13037 -0.00007 0.00000 0.01154 0.01112 3.14149 D96 0.01074 -0.00008 0.00000 -0.00963 -0.00934 0.00140 D97 -3.13301 0.00007 0.00000 -0.00531 -0.00489 -3.13790 Item Value Threshold Converged? Maximum Force 0.010759 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.316466 0.001800 NO RMS Displacement 0.071351 0.001200 NO Predicted change in Energy=-4.134283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982955 -2.306322 -2.935524 2 6 0 3.418704 -2.335844 -3.033420 3 6 0 2.445123 0.161662 -3.092664 4 6 0 1.432236 -0.824126 -2.809421 5 1 0 1.517463 -2.696388 -3.882978 6 1 0 1.593678 -2.911345 -2.079515 7 1 0 0.601563 -0.783832 -3.567191 8 1 0 0.976036 -0.670639 -1.798206 9 6 0 4.057461 -1.522233 -4.039308 10 1 0 5.155391 -1.409108 -3.845949 11 1 0 3.928002 -1.965908 -5.064251 12 6 0 3.382405 -0.089117 -4.167324 13 1 0 4.187384 0.686113 -4.222259 14 1 0 2.853683 -0.121629 -5.159094 15 1 0 2.539782 1.063842 -2.479449 16 1 0 4.025228 -2.916224 -2.330348 17 6 0 3.658784 0.015275 -0.675110 18 1 0 2.683837 0.417920 -0.402880 19 6 0 4.102282 -1.269066 -0.613822 20 1 0 3.576328 -2.169169 -0.296361 21 6 0 5.540126 -1.276315 -0.991631 22 6 0 4.798218 0.869746 -1.098349 23 8 0 5.930529 0.047770 -1.281324 24 8 0 6.398057 -2.135312 -1.097084 25 8 0 4.948271 2.060277 -1.309979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439385 0.000000 3 C 2.515798 2.681213 0.000000 4 C 1.586221 2.506296 1.441508 0.000000 5 H 1.125390 2.113399 3.107024 2.159897 0.000000 6 H 1.118186 2.138189 3.345863 2.217049 1.817826 7 H 2.150633 3.260358 2.125522 1.125102 2.143937 8 H 2.232227 3.203948 2.127572 1.119924 2.956870 9 C 2.477239 1.442839 2.516201 2.981909 2.802618 10 H 3.420266 2.129583 3.221849 3.908770 3.859143 11 H 2.903544 2.126149 3.257704 3.552010 2.782033 12 C 2.896859 2.516910 1.447854 2.487429 3.218187 13 H 3.933175 3.337129 2.141613 3.444964 4.322604 14 H 3.236559 3.120975 2.125395 2.834604 3.169123 15 H 3.446167 3.554891 1.094953 2.213587 4.141782 16 H 2.215648 1.094999 3.542773 3.366005 2.957680 17 C 3.647971 3.338717 2.709054 3.196467 4.714742 18 H 3.785105 3.878529 2.712488 2.983391 4.813567 19 C 3.310249 2.731255 3.307238 3.485366 4.405215 20 H 3.085909 2.746656 3.812048 3.566755 4.169017 21 C 4.182476 3.129207 4.007639 4.514820 5.153476 22 C 4.624752 3.990410 3.164765 4.138455 5.588813 23 O 4.884821 3.880815 3.929629 4.830106 5.811554 24 O 4.785628 3.558955 4.988398 5.413934 5.647672 25 O 5.522924 4.963436 3.612265 4.788592 6.404422 6 7 8 9 10 6 H 0.000000 7 H 2.779170 0.000000 8 H 2.341235 1.811725 0.000000 9 C 3.441024 3.565299 3.904219 0.000000 10 H 4.250035 4.605000 4.712281 1.120552 0.000000 11 H 3.905325 3.834539 4.588995 1.124329 1.816802 12 C 3.939982 2.928458 3.426587 1.589311 2.233638 13 H 4.925481 3.930389 4.246123 2.219716 2.338503 14 H 4.342111 2.836320 3.888770 2.159790 2.946152 15 H 4.105748 2.890289 2.432656 3.379984 3.850222 16 H 2.444458 4.218810 3.824055 2.205628 2.417791 17 C 3.847353 4.283609 2.988137 3.720310 3.784563 18 H 3.883756 3.974032 2.459365 4.344496 4.615337 19 C 3.337429 4.605744 3.396218 3.435121 3.402249 20 H 2.767917 4.633219 3.355987 3.828794 3.958624 21 C 4.408091 5.591552 4.674219 3.398103 2.883190 22 C 5.052565 5.142121 4.179911 3.862580 3.587485 23 O 5.310532 5.857869 5.032919 3.685074 3.049694 24 O 4.964821 6.444165 5.659960 3.809323 3.102878 25 O 6.046693 5.663729 4.845092 4.590986 4.302402 11 12 13 14 15 11 H 0.000000 12 C 2.150465 0.000000 13 H 2.794538 1.118923 0.000000 14 H 2.136474 1.124372 1.819029 0.000000 15 H 4.217551 2.210938 2.427892 2.946926 0.000000 16 H 2.895994 3.432235 4.072156 4.145369 4.250848 17 C 4.823082 3.504689 3.648521 4.557746 2.367974 18 H 5.381353 3.862139 4.113421 4.789731 2.179473 19 C 4.508024 3.812857 4.104971 4.851300 3.371117 20 H 4.785161 4.398702 4.892719 5.325486 4.036417 21 C 4.434040 4.018734 4.014722 5.090975 4.085585 22 C 4.952432 3.513197 3.188362 4.610173 2.654363 23 O 4.730280 3.852359 3.477806 4.953057 3.736987 24 O 4.676353 4.765233 4.755442 5.754775 5.199212 25 O 5.598720 3.903363 3.308874 4.895273 2.856810 16 17 18 19 20 16 H 0.000000 17 C 3.386412 0.000000 18 H 4.078110 1.089383 0.000000 19 C 2.380237 1.360140 2.214138 0.000000 20 H 2.212850 2.218569 2.738781 1.089768 0.000000 21 C 2.603148 2.303875 3.372751 1.486671 2.266515 22 C 4.055725 1.485786 2.271218 2.300785 3.372121 23 O 3.676396 2.351463 3.383738 2.349916 3.380419 24 O 2.785872 3.508091 4.560301 2.500901 2.933335 25 O 5.163208 2.499573 2.940719 3.504976 4.560467 21 22 23 24 25 21 C 0.000000 22 C 2.273190 0.000000 23 O 1.410510 1.411117 0.000000 24 O 1.218622 3.404388 2.240173 0.000000 25 O 3.403599 1.218469 2.239605 4.444116 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.453176 0.832464 -0.711125 2 6 0 -1.425940 1.336359 0.162205 3 6 0 -1.456417 -1.342940 0.065616 4 6 0 -2.357719 -0.741309 -0.884983 5 1 0 -3.469705 1.001220 -0.258697 6 1 0 -2.436360 1.310162 -1.721997 7 1 0 -3.414507 -1.091321 -0.722049 8 1 0 -2.076274 -0.992984 -1.939345 9 6 0 -1.277131 0.739080 1.467156 10 1 0 -0.296555 1.008746 1.937673 11 1 0 -2.098615 1.067273 2.161107 12 6 0 -1.437374 -0.841536 1.423744 13 1 0 -0.625446 -1.304292 2.039065 14 1 0 -2.420977 -1.032486 1.933916 15 1 0 -0.762038 -2.132869 -0.238974 16 1 0 -0.732221 2.117255 -0.166399 17 6 0 0.816782 -0.690249 -1.255573 18 1 0 0.351867 -1.383291 -1.955788 19 6 0 0.806721 0.669834 -1.262830 20 1 0 0.321187 1.355317 -1.957066 21 6 0 1.680862 1.140879 -0.156402 22 6 0 1.694543 -1.132220 -0.141232 23 8 0 2.205641 0.012201 0.507098 24 8 0 2.016829 2.231804 0.270270 25 8 0 2.041622 -2.212117 0.303770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1516950 0.7073092 0.5826245 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.1980564809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.016486 0.000403 0.000023 Ang= -1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.674768759785E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9999 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 0.000940871 -0.001055725 0.000292851 2 6 -0.000167729 0.000243341 -0.002677034 3 6 0.003268653 -0.001643271 -0.007427547 4 6 -0.000004519 0.001686869 -0.000413951 5 1 -0.000283874 0.000221808 0.000178949 6 1 0.000277337 0.000120963 0.000230133 7 1 0.000302837 -0.000242604 -0.000249819 8 1 0.000001216 -0.000089671 -0.000002889 9 6 -0.001060145 0.000653005 0.001654684 10 1 -0.000232279 0.000058876 -0.000037570 11 1 0.000071156 -0.000262890 0.000042589 12 6 -0.004133440 0.000323636 0.006095234 13 1 -0.000415868 -0.000055835 0.000224026 14 1 -0.000269854 0.000062317 0.000433938 15 1 0.001218118 -0.000459962 0.000128824 16 1 0.000095385 0.000530201 0.000363667 17 6 -0.002445955 -0.006311545 0.002396805 18 1 -0.000158185 0.000713497 -0.000090151 19 6 -0.005091336 0.001385120 0.001364683 20 1 -0.000062665 0.000054175 0.000240340 21 6 0.003982796 0.000061268 -0.001229543 22 6 0.003529421 0.003421481 -0.001497605 23 8 0.000210895 0.000178494 0.000219970 24 8 0.000289144 -0.000218126 -0.000157553 25 8 0.000138019 0.000624577 -0.000083033 ------------------------------------------------------------------- Cartesian Forces: Max 0.007427547 RMS 0.001894486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007892013 RMS 0.000875487 Search for a saddle point. Step number 51 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 34 37 38 45 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00921 -0.00020 0.00109 0.00246 0.00531 Eigenvalues --- 0.00815 0.01154 0.01282 0.01412 0.01940 Eigenvalues --- 0.02106 0.02667 0.02857 0.02950 0.03395 Eigenvalues --- 0.03429 0.03587 0.03662 0.03691 0.03847 Eigenvalues --- 0.03892 0.03955 0.04081 0.04269 0.04633 Eigenvalues --- 0.05070 0.05112 0.05489 0.05569 0.06350 Eigenvalues --- 0.06860 0.06966 0.07233 0.08107 0.08353 Eigenvalues --- 0.08911 0.09350 0.10968 0.11691 0.14607 Eigenvalues --- 0.17418 0.18925 0.21603 0.26859 0.30836 Eigenvalues --- 0.31361 0.32028 0.32202 0.32300 0.32595 Eigenvalues --- 0.32746 0.33414 0.33640 0.33708 0.34403 Eigenvalues --- 0.34436 0.35645 0.39744 0.40035 0.41122 Eigenvalues --- 0.45376 0.46581 0.55175 0.57134 0.63896 Eigenvalues --- 1.07893 1.18171 1.43412 1.48756 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 A18 1 0.49020 0.48027 -0.22147 0.20384 -0.20019 D49 D40 D50 D42 D23 1 -0.19726 0.19631 -0.18972 0.17366 0.16990 RFO step: Lambda0=2.382030020D-04 Lambda=-6.12433468D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06699151 RMS(Int)= 0.00266417 Iteration 2 RMS(Cart)= 0.00325897 RMS(Int)= 0.00073037 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00073037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72004 -0.00103 0.00000 0.00199 0.00169 2.72173 R2 2.99752 0.00018 0.00000 -0.00168 -0.00164 2.99589 R3 2.12668 -0.00011 0.00000 -0.00049 -0.00049 2.12619 R4 2.11306 0.00001 0.00000 0.00122 0.00122 2.11428 R5 2.72657 -0.00227 0.00000 -0.01198 -0.01243 2.71414 R6 2.06925 0.00001 0.00000 0.00010 0.00010 2.06935 R7 5.16132 0.00014 0.00000 -0.17942 -0.17993 4.98140 R8 2.72406 -0.00085 0.00000 -0.00030 0.00003 2.72408 R9 2.73605 -0.00789 0.00000 -0.02260 -0.02242 2.71363 R10 2.06916 -0.00020 0.00000 0.00248 0.00248 2.07164 R11 5.11937 0.00101 0.00000 -0.08640 -0.08572 5.03365 R12 2.12614 -0.00006 0.00000 -0.00029 -0.00029 2.12585 R13 2.11635 -0.00002 0.00000 -0.00137 -0.00137 2.11498 R14 2.11754 -0.00023 0.00000 -0.00101 -0.00101 2.11653 R15 2.12467 0.00006 0.00000 0.00274 0.00274 2.12742 R16 3.00336 -0.00075 0.00000 -0.01208 -0.01247 2.99089 R17 2.11446 -0.00035 0.00000 0.00114 0.00114 2.11560 R18 2.12475 -0.00026 0.00000 0.00208 0.00208 2.12683 R19 2.05863 0.00038 0.00000 0.00201 0.00201 2.06065 R20 2.57029 -0.00189 0.00000 -0.00117 -0.00110 2.56919 R21 2.80773 0.00540 0.00000 0.00253 0.00246 2.81019 R22 2.05936 0.00006 0.00000 0.00036 0.00036 2.05972 R23 2.80940 0.00472 0.00000 0.00447 0.00438 2.81378 R24 2.66548 0.00041 0.00000 -0.00025 -0.00006 2.66541 R25 2.30286 0.00037 0.00000 0.00022 0.00022 2.30309 R26 2.66663 0.00006 0.00000 -0.00121 -0.00100 2.66562 R27 2.30257 0.00064 0.00000 0.00053 0.00053 2.30311 A1 1.95076 -0.00065 0.00000 0.00975 0.00569 1.95645 A2 1.92646 0.00049 0.00000 0.00340 0.00435 1.93081 A3 1.96950 -0.00005 0.00000 -0.01184 -0.01067 1.95883 A4 1.82058 -0.00032 0.00000 -0.00335 -0.00221 1.81838 A5 1.90061 0.00055 0.00000 0.00388 0.00535 1.90595 A6 1.88910 -0.00002 0.00000 -0.00139 -0.00199 1.88711 A7 2.06854 -0.00018 0.00000 0.01038 0.01055 2.07909 A8 2.11730 0.00009 0.00000 -0.00258 -0.00110 2.11620 A9 1.75319 0.00042 0.00000 -0.06930 -0.07017 1.68302 A10 2.09589 0.00007 0.00000 -0.00571 -0.00812 2.08777 A11 1.86143 -0.00049 0.00000 0.06355 0.06407 1.92550 A12 1.04671 -0.00023 0.00000 0.03995 0.04126 1.08797 A13 2.07404 0.00043 0.00000 0.00677 0.00596 2.08000 A14 2.11083 -0.00005 0.00000 0.00281 0.00334 2.11417 A15 1.67347 -0.00008 0.00000 -0.00503 -0.00533 1.66814 A16 2.09721 -0.00039 0.00000 -0.00975 -0.00949 2.08772 A17 1.94228 -0.00003 0.00000 -0.00634 -0.00603 1.93625 A18 1.05413 -0.00019 0.00000 0.00679 0.00697 1.06110 A19 1.95998 -0.00017 0.00000 0.00078 -0.00257 1.95742 A20 1.80931 -0.00004 0.00000 0.00567 0.00669 1.81600 A21 1.91907 -0.00006 0.00000 -0.00826 -0.00712 1.91195 A22 1.94115 0.00006 0.00000 -0.00746 -0.00668 1.93447 A23 1.94972 0.00012 0.00000 0.00373 0.00473 1.95445 A24 1.87809 0.00009 0.00000 0.00569 0.00521 1.88329 A25 1.95024 0.00022 0.00000 0.00389 0.00482 1.95506 A26 1.94125 -0.00016 0.00000 -0.01344 -0.01283 1.92842 A27 1.95691 -0.00029 0.00000 0.00963 0.00669 1.96360 A28 1.88595 -0.00005 0.00000 -0.00288 -0.00333 1.88262 A29 1.91669 -0.00013 0.00000 -0.00453 -0.00375 1.91294 A30 1.80647 0.00042 0.00000 0.00696 0.00809 1.81455 A31 1.95127 0.00108 0.00000 0.00583 0.00354 1.95481 A32 1.96293 -0.00053 0.00000 -0.00310 -0.00254 1.96039 A33 1.93403 -0.00048 0.00000 -0.00552 -0.00494 1.92909 A34 1.89983 -0.00028 0.00000 0.00783 0.00864 1.90847 A35 1.81801 -0.00005 0.00000 0.00233 0.00299 1.82101 A36 1.89128 0.00029 0.00000 -0.00716 -0.00754 1.88374 A37 1.37157 0.00005 0.00000 -0.00902 -0.00895 1.36263 A38 1.81040 0.00002 0.00000 -0.00114 -0.00147 1.80893 A39 1.62911 -0.00016 0.00000 0.02242 0.02289 1.65201 A40 2.25179 0.00037 0.00000 0.01335 0.01302 2.26481 A41 2.14713 -0.00057 0.00000 -0.01663 -0.01643 2.13071 A42 1.88160 0.00020 0.00000 0.00234 0.00238 1.88398 A43 1.82068 -0.00020 0.00000 0.01204 0.01135 1.83203 A44 1.38439 0.00005 0.00000 -0.00838 -0.00790 1.37649 A45 1.58582 0.00017 0.00000 0.01971 0.01978 1.60560 A46 2.25969 0.00027 0.00000 -0.00342 -0.00393 2.25577 A47 1.88442 -0.00039 0.00000 -0.00299 -0.00286 1.88157 A48 2.13741 0.00012 0.00000 0.00518 0.00532 2.14273 A49 1.89158 0.00027 0.00000 0.00123 0.00104 1.89262 A50 2.35509 -0.00004 0.00000 -0.00102 -0.00093 2.35416 A51 2.03652 -0.00023 0.00000 -0.00021 -0.00012 2.03640 A52 1.89369 -0.00029 0.00000 -0.00084 -0.00100 1.89269 A53 2.35439 0.00020 0.00000 0.00043 0.00051 2.35489 A54 2.03511 0.00009 0.00000 0.00041 0.00049 2.03560 A55 1.87348 0.00021 0.00000 0.00026 0.00039 1.87387 D1 -0.91921 0.00072 0.00000 0.08756 0.08796 -0.83125 D2 2.16438 0.00030 0.00000 0.12889 0.12868 2.29305 D3 1.09814 0.00033 0.00000 0.12264 0.12265 1.22078 D4 1.09864 0.00024 0.00000 0.09142 0.09141 1.19005 D5 -2.10097 -0.00018 0.00000 0.13274 0.13214 -1.96883 D6 3.11598 -0.00015 0.00000 0.12650 0.12611 -3.04110 D7 -3.06837 0.00053 0.00000 0.08390 0.08462 -2.98375 D8 0.01522 0.00010 0.00000 0.12523 0.12534 0.14056 D9 -1.05102 0.00013 0.00000 0.11898 0.11931 -0.93171 D10 0.20667 0.00003 0.00000 -0.14365 -0.14366 0.06301 D11 2.30373 -0.00001 0.00000 -0.14870 -0.14890 2.15484 D12 -1.97582 0.00004 0.00000 -0.14285 -0.14262 -2.11844 D13 -1.87490 -0.00003 0.00000 -0.15072 -0.15048 -2.02538 D14 0.22216 -0.00007 0.00000 -0.15578 -0.15572 0.06645 D15 2.22580 -0.00002 0.00000 -0.14993 -0.14944 2.07636 D16 2.39442 -0.00009 0.00000 -0.14919 -0.14946 2.24496 D17 -1.79170 -0.00013 0.00000 -0.15424 -0.15470 -1.94639 D18 0.21194 -0.00007 0.00000 -0.14839 -0.14842 0.06352 D19 2.87200 -0.00009 0.00000 0.05611 0.05550 2.92750 D20 -1.30188 -0.00012 0.00000 0.04575 0.04566 -1.25622 D21 0.71150 0.00013 0.00000 0.05190 0.05169 0.76320 D22 -0.21232 0.00033 0.00000 0.01521 0.01523 -0.19709 D23 1.89698 0.00030 0.00000 0.00485 0.00539 1.90237 D24 -2.37282 0.00054 0.00000 0.01100 0.01142 -2.36140 D25 0.91358 -0.00018 0.00000 0.09285 0.09298 1.00655 D26 3.02288 -0.00021 0.00000 0.08248 0.08314 3.10601 D27 -1.24692 0.00004 0.00000 0.08863 0.08917 -1.15775 D28 -1.15326 -0.00040 0.00000 -0.03549 -0.03392 -1.18718 D29 1.08564 -0.00010 0.00000 -0.04097 -0.03986 1.04578 D30 -3.05218 -0.00002 0.00000 -0.03904 -0.03789 -3.09008 D31 1.01424 -0.00060 0.00000 -0.03045 -0.03138 0.98286 D32 -3.03005 -0.00030 0.00000 -0.03593 -0.03732 -3.06737 D33 -0.88469 -0.00022 0.00000 -0.03399 -0.03535 -0.92004 D34 3.03115 -0.00029 0.00000 -0.06648 -0.06496 2.96619 D35 -1.01314 0.00001 0.00000 -0.07196 -0.07090 -1.08404 D36 1.13223 0.00009 0.00000 -0.07003 -0.06893 1.06330 D37 0.68320 0.00008 0.00000 0.08620 0.08601 0.76921 D38 -1.33559 0.00020 0.00000 0.08340 0.08354 -1.25205 D39 2.84875 -0.00004 0.00000 0.07874 0.07829 2.92704 D40 -2.40780 0.00026 0.00000 0.09033 0.09045 -2.31735 D41 1.85660 0.00038 0.00000 0.08753 0.08798 1.94457 D42 -0.24225 0.00014 0.00000 0.08287 0.08273 -0.15952 D43 -1.38062 0.00000 0.00000 0.09452 0.09453 -1.28609 D44 2.88378 0.00011 0.00000 0.09173 0.09205 2.97583 D45 0.78494 -0.00012 0.00000 0.08706 0.08680 0.87174 D46 -0.88814 -0.00015 0.00000 0.04871 0.04907 -0.83908 D47 -3.03176 -0.00021 0.00000 0.03636 0.03693 -2.99484 D48 1.13156 0.00014 0.00000 0.05172 0.05184 1.18340 D49 2.20326 -0.00032 0.00000 0.04498 0.04507 2.24833 D50 0.05964 -0.00038 0.00000 0.03264 0.03293 0.09257 D51 -2.06022 -0.00003 0.00000 0.04799 0.04784 -2.01238 D52 1.02960 -0.00001 0.00000 0.04173 0.04141 1.07101 D53 -1.11402 -0.00007 0.00000 0.02939 0.02927 -1.08475 D54 3.04930 0.00028 0.00000 0.04474 0.04419 3.09349 D55 -1.14257 0.00002 0.00000 -0.00671 -0.00742 -1.14999 D56 1.08661 0.00041 0.00000 0.00576 0.00480 1.09141 D57 2.99330 0.00057 0.00000 0.01428 0.01353 3.00683 D58 2.97489 -0.00042 0.00000 -0.00925 -0.00905 2.96584 D59 -1.07912 -0.00003 0.00000 0.00322 0.00317 -1.07595 D60 0.82758 0.00013 0.00000 0.01174 0.01190 0.83947 D61 0.99386 0.00005 0.00000 -0.00197 -0.00196 0.99190 D62 -3.06015 0.00044 0.00000 0.01050 0.01026 -3.04990 D63 -1.15346 0.00060 0.00000 0.01902 0.01898 -1.13447 D64 0.18000 0.00010 0.00000 -0.11222 -0.11222 0.06779 D65 2.35912 -0.00003 0.00000 -0.10646 -0.10665 2.25247 D66 -1.90933 0.00014 0.00000 -0.11005 -0.10996 -2.01929 D67 -1.99914 0.00011 0.00000 -0.12084 -0.12053 -2.11967 D68 0.17998 -0.00002 0.00000 -0.11508 -0.11496 0.06502 D69 2.19471 0.00016 0.00000 -0.11867 -0.11827 2.07644 D70 2.27387 0.00001 0.00000 -0.11912 -0.11918 2.15468 D71 -1.83020 -0.00011 0.00000 -0.11336 -0.11362 -1.94382 D72 0.18453 0.00006 0.00000 -0.11695 -0.11693 0.06761 D73 0.04580 -0.00020 0.00000 0.00279 0.00321 0.04901 D74 -1.48738 -0.00016 0.00000 0.00477 0.00529 -1.48209 D75 1.71583 -0.00020 0.00000 0.02764 0.02798 1.74381 D76 1.55229 -0.00005 0.00000 -0.00729 -0.00724 1.54505 D77 0.01911 -0.00001 0.00000 -0.00531 -0.00515 0.01395 D78 -3.06087 -0.00005 0.00000 0.01756 0.01754 -3.04333 D79 -1.66696 -0.00009 0.00000 -0.02194 -0.02196 -1.68892 D80 3.08304 -0.00005 0.00000 -0.01995 -0.01988 3.06317 D81 0.00307 -0.00009 0.00000 0.00291 0.00281 0.00588 D82 -1.84544 0.00000 0.00000 -0.01314 -0.01309 -1.85853 D83 1.29325 0.00004 0.00000 -0.01199 -0.01200 1.28125 D84 3.06677 0.00001 0.00000 -0.01816 -0.01797 3.04879 D85 -0.07772 0.00005 0.00000 -0.01702 -0.01689 -0.09461 D86 -0.00288 0.00000 0.00000 -0.00616 -0.00613 -0.00901 D87 3.13582 0.00003 0.00000 -0.00501 -0.00505 3.13077 D88 1.83658 -0.00005 0.00000 0.02037 0.01984 1.85642 D89 -1.30432 -0.00009 0.00000 0.02013 0.01964 -1.28469 D90 -0.00229 0.00015 0.00000 0.00125 0.00140 -0.00089 D91 3.13999 0.00011 0.00000 0.00101 0.00119 3.14119 D92 -3.08751 0.00010 0.00000 0.02252 0.02266 -3.06485 D93 0.05477 0.00006 0.00000 0.02227 0.02246 0.07723 D94 0.00045 -0.00015 0.00000 -0.00507 -0.00520 -0.00475 D95 3.14149 -0.00012 0.00000 -0.00488 -0.00504 3.13645 D96 0.00140 0.00009 0.00000 0.00683 0.00689 0.00829 D97 -3.13790 0.00006 0.00000 0.00592 0.00603 -3.13187 Item Value Threshold Converged? Maximum Force 0.007892 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.336206 0.001800 NO RMS Displacement 0.067148 0.001200 NO Predicted change in Energy=-3.567343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023443 -2.291477 -2.841020 2 6 0 3.451691 -2.309615 -3.025900 3 6 0 2.458425 0.169751 -3.101579 4 6 0 1.441359 -0.816856 -2.836679 5 1 0 1.505368 -2.789859 -3.706543 6 1 0 1.711532 -2.813001 -1.901603 7 1 0 0.669490 -0.825542 -3.655002 8 1 0 0.913996 -0.625299 -1.868277 9 6 0 4.030791 -1.518291 -4.075329 10 1 0 5.144117 -1.443125 -3.978926 11 1 0 3.800835 -1.968648 -5.081153 12 6 0 3.405458 -0.066528 -4.154842 13 1 0 4.228836 0.691957 -4.164382 14 1 0 2.895721 -0.037214 -5.157835 15 1 0 2.551171 1.068843 -2.481233 16 1 0 4.101601 -2.901225 -2.372638 17 6 0 3.624866 -0.013349 -0.713870 18 1 0 2.647921 0.397069 -0.456553 19 6 0 4.067099 -1.298244 -0.670668 20 1 0 3.532529 -2.202036 -0.378437 21 6 0 5.520195 -1.290823 -0.995557 22 6 0 4.776319 0.855595 -1.075160 23 8 0 5.917568 0.041620 -1.232482 24 8 0 6.383922 -2.145051 -1.093533 25 8 0 4.929276 2.051374 -1.254241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440279 0.000000 3 C 2.512916 2.671996 0.000000 4 C 1.585354 2.511090 1.441523 0.000000 5 H 1.125130 2.117093 3.167585 2.157198 0.000000 6 H 1.118829 2.132041 3.300697 2.220800 1.816824 7 H 2.155162 3.215414 2.120654 1.124949 2.135390 8 H 2.225590 3.258360 2.130352 1.119199 2.900735 9 C 2.480078 1.436263 2.503999 2.954899 2.851430 10 H 3.428286 2.126822 3.253314 3.925222 3.889523 11 H 2.877766 2.112397 3.208353 3.454188 2.798769 12 C 2.930272 2.511590 1.435989 2.481579 3.350798 13 H 3.939026 3.302958 2.129931 3.436473 4.444091 14 H 3.348165 3.165131 2.112405 2.847943 3.408282 15 H 3.420482 3.538584 1.096265 2.216729 4.181468 16 H 2.215833 1.095051 3.558409 3.411278 2.920982 17 C 3.504168 3.263176 2.663694 3.149547 4.599715 18 H 3.647455 3.817555 2.661530 2.931621 4.693013 19 C 3.142208 2.636042 3.263766 3.437710 4.243103 20 H 2.889576 2.650881 3.767569 3.512074 3.940965 21 C 4.078519 3.072285 3.992874 4.500142 5.071034 22 C 4.538793 3.946971 3.154265 4.125772 5.559913 23 O 4.816113 3.850351 3.933905 4.831860 5.797047 24 O 4.699886 3.515551 4.979968 5.406625 5.571704 25 O 5.460961 4.933585 3.613622 4.785020 6.416734 6 7 8 9 10 6 H 0.000000 7 H 2.847850 0.000000 8 H 2.328779 1.814461 0.000000 9 C 3.432248 3.457589 3.922107 0.000000 10 H 4.239632 4.528645 4.797667 1.120017 0.000000 11 H 3.897135 3.625730 4.523383 1.125781 1.815347 12 C 3.935681 2.882961 3.427534 1.582712 2.224612 13 H 4.872548 3.902719 4.242102 2.220889 2.330388 14 H 4.439633 2.799299 3.885135 2.157265 2.902016 15 H 4.013686 2.916703 2.434374 3.379893 3.908508 16 H 2.437640 4.210975 3.949056 2.194694 2.406877 17 C 3.592994 4.247843 3.009311 3.705272 3.874659 18 H 3.642738 3.954623 2.458596 4.321628 4.693018 19 C 3.059148 4.546807 3.439358 3.411958 3.482174 20 H 2.451396 4.563727 3.400358 3.792464 4.017050 21 C 4.200459 5.551439 4.735148 3.428566 3.010834 22 C 4.851239 5.133016 4.211843 3.897712 3.721726 23 O 5.127116 5.844903 5.087705 3.751670 3.216465 24 O 4.788566 6.399763 5.729744 3.849826 3.217967 25 O 5.868143 5.673278 4.864575 4.637707 4.436394 11 12 13 14 15 11 H 0.000000 12 C 2.152309 0.000000 13 H 2.846484 1.119528 0.000000 14 H 2.134373 1.125472 1.815444 0.000000 15 H 4.188985 2.195414 2.406157 2.916552 0.000000 16 H 2.880315 3.419996 4.017150 4.173012 4.263457 17 C 4.788249 3.448371 3.573272 4.503449 2.333995 18 H 5.320972 3.803436 4.041565 4.727796 2.135409 19 C 4.469085 3.754246 4.024065 4.805933 3.343544 20 H 4.716142 4.340251 4.815955 5.285322 4.010420 21 C 4.484166 3.994007 3.954805 5.077791 4.073127 22 C 4.997589 3.494855 3.141625 4.582793 2.640795 23 O 4.830528 3.855202 3.445401 4.954409 3.734594 24 O 4.754426 4.750065 4.703522 5.755786 5.190839 25 O 5.663851 3.901412 3.287484 4.871919 2.850659 16 17 18 19 20 16 H 0.000000 17 C 3.364315 0.000000 18 H 4.082071 1.090447 0.000000 19 C 2.338256 1.359556 2.221260 0.000000 20 H 2.188503 2.216167 2.746630 1.089957 0.000000 21 C 2.549932 2.302946 3.374827 1.488991 2.271995 22 C 4.031424 1.487090 2.263404 2.303395 3.373654 23 O 3.641157 2.351268 3.379201 2.352680 3.384050 24 O 2.723397 3.507234 4.563531 2.502712 2.940247 25 O 5.144326 2.501313 2.928756 3.507684 4.561736 21 22 23 24 25 21 C 0.000000 22 C 2.273059 0.000000 23 O 1.410476 1.410586 0.000000 24 O 1.218741 3.404203 2.240162 0.000000 25 O 3.403878 1.218751 2.239711 4.444301 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.353397 0.846997 -0.773073 2 6 0 -1.383286 1.329003 0.176115 3 6 0 -1.455740 -1.340223 0.078409 4 6 0 -2.361164 -0.735590 -0.866374 5 1 0 -3.396242 1.108780 -0.441619 6 1 0 -2.195117 1.275088 -1.794575 7 1 0 -3.425806 -1.017446 -0.637014 8 1 0 -2.140905 -1.049800 -1.917738 9 6 0 -1.324152 0.730359 1.480332 10 1 0 -0.401712 1.032059 2.039367 11 1 0 -2.216196 1.036301 2.095180 12 6 0 -1.420253 -0.848537 1.427131 13 1 0 -0.579638 -1.291440 2.019201 14 1 0 -2.382582 -1.087259 1.959692 15 1 0 -0.761130 -2.130884 -0.228461 16 1 0 -0.682804 2.129414 -0.084275 17 6 0 0.766369 -0.680672 -1.234029 18 1 0 0.295398 -1.380045 -1.925505 19 6 0 0.751246 0.678783 -1.227346 20 1 0 0.251861 1.366197 -1.910048 21 6 0 1.666105 1.139003 -0.146455 22 6 0 1.683149 -1.133978 -0.154461 23 8 0 2.218989 0.004430 0.483233 24 8 0 2.014290 2.226012 0.280755 25 8 0 2.044422 -2.218171 0.269050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1538992 0.7175824 0.5888881 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3885492974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001937 0.000396 0.001390 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.680903616308E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9999 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 -0.000930976 0.000061221 0.000151766 2 6 -0.000532076 -0.003588003 0.003476406 3 6 -0.002192254 0.002306425 0.004186222 4 6 -0.000485268 0.000097480 -0.000295678 5 1 -0.000151876 0.000009428 0.000060943 6 1 -0.000112946 -0.000254039 -0.000002085 7 1 -0.000048400 0.000037869 -0.000029780 8 1 -0.000106925 -0.000018034 0.000044193 9 6 0.002123079 0.001650870 -0.004255492 10 1 0.000207246 0.000122796 0.000075819 11 1 0.000133257 0.000299376 -0.000307862 12 6 0.001921942 -0.000023123 -0.003478780 13 1 0.000253745 -0.000089699 0.000093505 14 1 0.000162348 -0.000171601 -0.000250077 15 1 -0.000625210 0.000288551 -0.000648373 16 1 0.000192735 -0.000884662 0.000300567 17 6 -0.003719618 -0.000211472 0.000679807 18 1 0.000209731 -0.000876504 0.000568854 19 6 -0.002734223 -0.000886771 0.000168973 20 1 0.000435403 0.000056784 0.000659722 21 6 0.002430854 0.000177992 -0.000279059 22 6 0.002758275 0.002055464 -0.000638902 23 8 0.000319270 -0.000264344 -0.000049179 24 8 0.000428149 -0.000367024 -0.000115002 25 8 0.000063737 0.000471020 -0.000116509 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255492 RMS 0.001371380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005504632 RMS 0.000717055 Search for a saddle point. Step number 52 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 39 40 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01145 0.00019 0.00164 0.00255 0.00473 Eigenvalues --- 0.00794 0.01148 0.01274 0.01402 0.01936 Eigenvalues --- 0.02105 0.02669 0.02895 0.02956 0.03413 Eigenvalues --- 0.03445 0.03608 0.03663 0.03700 0.03859 Eigenvalues --- 0.03901 0.03958 0.04104 0.04281 0.04660 Eigenvalues --- 0.05086 0.05119 0.05498 0.05591 0.06353 Eigenvalues --- 0.06868 0.06974 0.07238 0.08111 0.08355 Eigenvalues --- 0.08954 0.09357 0.10969 0.11724 0.14677 Eigenvalues --- 0.17522 0.18964 0.21622 0.26948 0.30909 Eigenvalues --- 0.31402 0.32051 0.32203 0.32300 0.32595 Eigenvalues --- 0.32746 0.33419 0.33658 0.33708 0.34411 Eigenvalues --- 0.34453 0.35876 0.39839 0.40169 0.41149 Eigenvalues --- 0.45536 0.46586 0.55337 0.57126 0.64027 Eigenvalues --- 1.07886 1.18016 1.43401 1.48606 Eigenvectors required to have negative eigenvalues: R7 R11 D51 A18 D41 1 0.52255 0.47983 -0.20452 -0.18343 0.18303 D49 D40 D50 A12 D23 1 -0.18049 0.17320 -0.17129 -0.17036 0.16466 RFO step: Lambda0=4.788238623D-05 Lambda=-4.12274765D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02929558 RMS(Int)= 0.00034543 Iteration 2 RMS(Cart)= 0.00046339 RMS(Int)= 0.00010617 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72173 0.00161 0.00000 0.00007 0.00000 2.72173 R2 2.99589 0.00127 0.00000 0.00357 0.00348 2.99937 R3 2.12619 0.00002 0.00000 0.00021 0.00021 2.12639 R4 2.11428 0.00015 0.00000 0.00001 0.00001 2.11429 R5 2.71414 0.00550 0.00000 0.01216 0.01217 2.72632 R6 2.06935 0.00077 0.00000 0.00088 0.00088 2.07023 R7 4.98140 0.00065 0.00000 0.05700 0.05691 5.03831 R8 2.72408 0.00088 0.00000 -0.00107 -0.00105 2.72303 R9 2.71363 0.00479 0.00000 0.00995 0.00999 2.72361 R10 2.07164 -0.00018 0.00000 -0.00155 -0.00155 2.07009 R11 5.03365 0.00053 0.00000 0.02650 0.02660 5.06025 R12 2.12585 0.00005 0.00000 0.00014 0.00014 2.12599 R13 2.11498 0.00009 0.00000 0.00015 0.00015 2.11513 R14 2.11653 0.00022 0.00000 0.00045 0.00045 2.11698 R15 2.12742 0.00013 0.00000 -0.00117 -0.00117 2.12625 R16 2.99089 0.00082 0.00000 0.00136 0.00143 2.99232 R17 2.11560 0.00013 0.00000 0.00015 0.00015 2.11575 R18 2.12683 0.00014 0.00000 -0.00054 -0.00054 2.12629 R19 2.06065 -0.00038 0.00000 -0.00154 -0.00154 2.05911 R20 2.56919 0.00125 0.00000 -0.00053 -0.00051 2.56868 R21 2.81019 0.00368 0.00000 0.00805 0.00806 2.81825 R22 2.05972 -0.00008 0.00000 -0.00061 -0.00061 2.05911 R23 2.81378 0.00280 0.00000 0.00513 0.00512 2.81891 R24 2.66541 0.00051 0.00000 -0.00080 -0.00080 2.66461 R25 2.30309 0.00057 0.00000 0.00001 0.00001 2.30310 R26 2.66562 0.00080 0.00000 -0.00047 -0.00047 2.66515 R27 2.30311 0.00049 0.00000 -0.00010 -0.00010 2.30300 A1 1.95645 0.00025 0.00000 0.00361 0.00349 1.95993 A2 1.93081 -0.00001 0.00000 -0.00030 -0.00027 1.93054 A3 1.95883 -0.00004 0.00000 0.00095 0.00099 1.95981 A4 1.81838 -0.00007 0.00000 -0.00446 -0.00433 1.81405 A5 1.90595 -0.00009 0.00000 0.00054 0.00048 1.90644 A6 1.88711 -0.00005 0.00000 -0.00086 -0.00088 1.88623 A7 2.07909 -0.00030 0.00000 -0.00339 -0.00320 2.07589 A8 2.11620 0.00018 0.00000 0.00028 0.00029 2.11649 A9 1.68302 -0.00025 0.00000 0.02106 0.02091 1.70393 A10 2.08777 0.00011 0.00000 0.00288 0.00257 2.09033 A11 1.92550 0.00004 0.00000 -0.02263 -0.02272 1.90279 A12 1.08797 0.00036 0.00000 -0.01215 -0.01187 1.07610 A13 2.08000 -0.00023 0.00000 -0.00467 -0.00459 2.07541 A14 2.11417 0.00015 0.00000 0.00129 0.00120 2.11537 A15 1.66814 -0.00015 0.00000 0.00509 0.00508 1.67322 A16 2.08772 0.00009 0.00000 0.00375 0.00373 2.09145 A17 1.93625 0.00002 0.00000 -0.00336 -0.00353 1.93272 A18 1.06110 0.00042 0.00000 0.00629 0.00641 1.06751 A19 1.95742 0.00048 0.00000 0.00276 0.00278 1.96019 A20 1.81600 -0.00006 0.00000 -0.00343 -0.00336 1.81264 A21 1.91195 -0.00024 0.00000 -0.00104 -0.00113 1.91082 A22 1.93447 -0.00010 0.00000 0.00053 0.00054 1.93501 A23 1.95445 -0.00013 0.00000 0.00042 0.00041 1.95487 A24 1.88329 0.00005 0.00000 0.00042 0.00042 1.88372 A25 1.95506 0.00005 0.00000 -0.00395 -0.00389 1.95117 A26 1.92842 0.00045 0.00000 0.00424 0.00424 1.93265 A27 1.96360 -0.00039 0.00000 -0.00066 -0.00076 1.96284 A28 1.88262 -0.00009 0.00000 0.00145 0.00144 1.88405 A29 1.91294 0.00011 0.00000 -0.00079 -0.00084 1.91210 A30 1.81455 -0.00013 0.00000 0.00014 0.00026 1.81481 A31 1.95481 0.00012 0.00000 0.00439 0.00429 1.95911 A32 1.96039 -0.00001 0.00000 -0.00305 -0.00304 1.95735 A33 1.92909 0.00022 0.00000 0.00068 0.00073 1.92982 A34 1.90847 -0.00014 0.00000 -0.00273 -0.00273 1.90574 A35 1.82101 -0.00024 0.00000 -0.00191 -0.00185 1.81915 A36 1.88374 0.00004 0.00000 0.00268 0.00267 1.88641 A37 1.36263 0.00008 0.00000 0.01904 0.01928 1.38191 A38 1.80893 0.00026 0.00000 0.00764 0.00723 1.81616 A39 1.65201 0.00000 0.00000 -0.03159 -0.03136 1.62065 A40 2.26481 -0.00034 0.00000 -0.00524 -0.00538 2.25943 A41 2.13071 0.00064 0.00000 0.00643 0.00660 2.13730 A42 1.88398 -0.00032 0.00000 -0.00108 -0.00110 1.88288 A43 1.83203 0.00026 0.00000 -0.00596 -0.00640 1.82563 A44 1.37649 0.00008 0.00000 0.00816 0.00839 1.38488 A45 1.60560 -0.00004 0.00000 0.00318 0.00330 1.60890 A46 2.25577 -0.00004 0.00000 0.00359 0.00360 2.25937 A47 1.88157 -0.00007 0.00000 0.00031 0.00031 1.88188 A48 2.14273 0.00009 0.00000 -0.00448 -0.00452 2.13822 A49 1.89262 0.00000 0.00000 -0.00010 -0.00010 1.89252 A50 2.35416 0.00006 0.00000 -0.00024 -0.00024 2.35392 A51 2.03640 -0.00006 0.00000 0.00034 0.00034 2.03674 A52 1.89269 -0.00032 0.00000 -0.00064 -0.00063 1.89206 A53 2.35489 0.00017 0.00000 -0.00068 -0.00068 2.35421 A54 2.03560 0.00015 0.00000 0.00132 0.00131 2.03691 A55 1.87387 0.00072 0.00000 0.00153 0.00153 1.87539 D1 -0.83125 -0.00001 0.00000 0.00171 0.00164 -0.82961 D2 2.29305 -0.00002 0.00000 -0.01402 -0.01413 2.27893 D3 1.22078 -0.00026 0.00000 -0.01281 -0.01305 1.20773 D4 1.19005 0.00005 0.00000 -0.00179 -0.00177 1.18828 D5 -1.96883 0.00004 0.00000 -0.01752 -0.01753 -1.98636 D6 -3.04110 -0.00020 0.00000 -0.01631 -0.01646 -3.05756 D7 -2.98375 -0.00006 0.00000 -0.00244 -0.00240 -2.98615 D8 0.14056 -0.00007 0.00000 -0.01818 -0.01817 0.12239 D9 -0.93171 -0.00030 0.00000 -0.01696 -0.01709 -0.94881 D10 0.06301 -0.00007 0.00000 0.00042 0.00041 0.06342 D11 2.15484 0.00003 0.00000 0.00039 0.00044 2.15527 D12 -2.11844 -0.00006 0.00000 -0.00133 -0.00128 -2.11972 D13 -2.02538 -0.00014 0.00000 0.00161 0.00157 -2.02381 D14 0.06645 -0.00005 0.00000 0.00159 0.00160 0.06804 D15 2.07636 -0.00013 0.00000 -0.00013 -0.00012 2.07624 D16 2.24496 0.00000 0.00000 0.00461 0.00454 2.24950 D17 -1.94639 0.00009 0.00000 0.00458 0.00457 -1.94183 D18 0.06352 0.00000 0.00000 0.00286 0.00285 0.06637 D19 2.92750 -0.00029 0.00000 -0.00836 -0.00839 2.91911 D20 -1.25622 -0.00006 0.00000 -0.00626 -0.00627 -1.26250 D21 0.76320 -0.00018 0.00000 -0.00377 -0.00371 0.75949 D22 -0.19709 -0.00028 0.00000 0.00713 0.00715 -0.18994 D23 1.90237 -0.00006 0.00000 0.00924 0.00927 1.91164 D24 -2.36140 -0.00017 0.00000 0.01173 0.01184 -2.34956 D25 1.00655 0.00018 0.00000 -0.01705 -0.01695 0.98960 D26 3.10601 0.00041 0.00000 -0.01495 -0.01483 3.09118 D27 -1.15775 0.00029 0.00000 -0.01246 -0.01226 -1.17002 D28 -1.18718 0.00049 0.00000 0.05144 0.05141 -1.13576 D29 1.04578 0.00045 0.00000 0.05692 0.05693 1.10270 D30 -3.09008 0.00054 0.00000 0.05095 0.05096 -3.03912 D31 0.98286 0.00004 0.00000 0.04985 0.04967 1.03253 D32 -3.06737 0.00000 0.00000 0.05532 0.05518 -3.01219 D33 -0.92004 0.00009 0.00000 0.04936 0.04921 -0.87082 D34 2.96619 0.00021 0.00000 0.06030 0.06038 3.02657 D35 -1.08404 0.00017 0.00000 0.06577 0.06589 -1.01815 D36 1.06330 0.00026 0.00000 0.05980 0.05992 1.12321 D37 0.76921 0.00013 0.00000 -0.00289 -0.00283 0.76638 D38 -1.25205 -0.00003 0.00000 -0.00067 -0.00071 -1.25276 D39 2.92704 0.00007 0.00000 -0.00187 -0.00190 2.92513 D40 -2.31735 -0.00007 0.00000 -0.01086 -0.01077 -2.32812 D41 1.94457 -0.00023 0.00000 -0.00863 -0.00865 1.93592 D42 -0.15952 -0.00013 0.00000 -0.00983 -0.00985 -0.16937 D43 -1.28609 0.00030 0.00000 -0.00039 -0.00014 -1.28623 D44 2.97583 0.00014 0.00000 0.00184 0.00198 2.97781 D45 0.87174 0.00024 0.00000 0.00064 0.00079 0.87252 D46 -0.83908 0.00007 0.00000 0.00180 0.00175 -0.83733 D47 -2.99484 0.00018 0.00000 0.00437 0.00440 -2.99044 D48 1.18340 -0.00002 0.00000 0.00254 0.00255 1.18595 D49 2.24833 0.00027 0.00000 0.00956 0.00951 2.25783 D50 0.09257 0.00037 0.00000 0.01214 0.01215 0.10472 D51 -2.01238 0.00018 0.00000 0.01031 0.01031 -2.00207 D52 1.07101 -0.00025 0.00000 0.00312 0.00300 1.07401 D53 -1.08475 -0.00014 0.00000 0.00569 0.00565 -1.07910 D54 3.09349 -0.00034 0.00000 0.00386 0.00380 3.09729 D55 -1.14999 0.00008 0.00000 0.03864 0.03855 -1.11144 D56 1.09141 -0.00027 0.00000 0.03534 0.03554 1.12695 D57 3.00683 -0.00057 0.00000 0.02648 0.02660 3.03343 D58 2.96584 0.00042 0.00000 0.04252 0.04242 3.00826 D59 -1.07595 0.00006 0.00000 0.03923 0.03941 -1.03654 D60 0.83947 -0.00023 0.00000 0.03036 0.03047 0.86994 D61 0.99190 0.00025 0.00000 0.03556 0.03541 1.02731 D62 -3.04990 -0.00010 0.00000 0.03227 0.03241 -3.01749 D63 -1.13447 -0.00040 0.00000 0.02340 0.02346 -1.11101 D64 0.06779 -0.00005 0.00000 0.00152 0.00157 0.06935 D65 2.25247 -0.00009 0.00000 -0.00131 -0.00133 2.25114 D66 -2.01929 -0.00023 0.00000 -0.00042 -0.00043 -2.01972 D67 -2.11967 0.00008 0.00000 0.00776 0.00783 -2.11184 D68 0.06502 0.00004 0.00000 0.00492 0.00493 0.06995 D69 2.07644 -0.00011 0.00000 0.00581 0.00584 2.08228 D70 2.15468 0.00020 0.00000 0.00637 0.00642 2.16111 D71 -1.94382 0.00016 0.00000 0.00353 0.00352 -1.94030 D72 0.06761 0.00002 0.00000 0.00442 0.00443 0.07203 D73 0.04901 -0.00001 0.00000 -0.04025 -0.04016 0.00885 D74 -1.48209 -0.00032 0.00000 -0.04699 -0.04685 -1.52894 D75 1.74381 0.00001 0.00000 -0.03881 -0.03874 1.70507 D76 1.54505 0.00025 0.00000 -0.00995 -0.01002 1.53503 D77 0.01395 -0.00006 0.00000 -0.01669 -0.01671 -0.00275 D78 -3.04333 0.00027 0.00000 -0.00851 -0.00860 -3.05193 D79 -1.68892 -0.00001 0.00000 -0.00821 -0.00821 -1.69713 D80 3.06317 -0.00032 0.00000 -0.01495 -0.01490 3.04827 D81 0.00588 0.00001 0.00000 -0.00677 -0.00679 -0.00090 D82 -1.85853 -0.00015 0.00000 0.00795 0.00811 -1.85042 D83 1.28125 -0.00011 0.00000 0.00785 0.00798 1.28923 D84 3.04879 -0.00022 0.00000 0.00540 0.00543 3.05422 D85 -0.09461 -0.00019 0.00000 0.00530 0.00530 -0.08931 D86 -0.00901 0.00007 0.00000 0.00453 0.00450 -0.00451 D87 3.13077 0.00011 0.00000 0.00443 0.00437 3.13514 D88 1.85642 0.00016 0.00000 0.00167 0.00134 1.85776 D89 -1.28469 0.00013 0.00000 0.00408 0.00381 -1.28088 D90 -0.00089 -0.00009 0.00000 0.00685 0.00693 0.00604 D91 3.14119 -0.00012 0.00000 0.00926 0.00940 -3.13260 D92 -3.06485 0.00022 0.00000 0.01393 0.01389 -3.05095 D93 0.07723 0.00019 0.00000 0.01634 0.01636 0.09359 D94 -0.00475 0.00012 0.00000 -0.00392 -0.00400 -0.00876 D95 3.13645 0.00015 0.00000 -0.00583 -0.00597 3.13049 D96 0.00829 -0.00012 0.00000 -0.00015 -0.00007 0.00821 D97 -3.13187 -0.00015 0.00000 -0.00007 0.00003 -3.13184 Item Value Threshold Converged? Maximum Force 0.005505 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.122607 0.001800 NO RMS Displacement 0.029278 0.001200 NO Predicted change in Energy=-1.928659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997621 -2.286983 -2.853136 2 6 0 3.427086 -2.331019 -3.023691 3 6 0 2.468650 0.172780 -3.097625 4 6 0 1.437322 -0.801981 -2.847455 5 1 0 1.479282 -2.768887 -3.727925 6 1 0 1.665099 -2.809884 -1.921582 7 1 0 0.673979 -0.798859 -3.673878 8 1 0 0.902339 -0.608539 -1.883527 9 6 0 4.030215 -1.539567 -4.068313 10 1 0 5.143025 -1.479100 -3.954408 11 1 0 3.808618 -1.979698 -5.079830 12 6 0 3.425220 -0.078299 -4.146055 13 1 0 4.260950 0.666722 -4.142212 14 1 0 2.926614 -0.038640 -5.153956 15 1 0 2.561481 1.072190 -2.479209 16 1 0 4.061007 -2.927247 -2.358246 17 6 0 3.625164 -0.028419 -0.690878 18 1 0 2.642701 0.353265 -0.414504 19 6 0 4.097726 -1.302469 -0.657103 20 1 0 3.597409 -2.218459 -0.344136 21 6 0 5.544021 -1.262784 -1.020185 22 6 0 4.753117 0.868313 -1.075236 23 8 0 5.906741 0.078456 -1.260517 24 8 0 6.421983 -2.098543 -1.146822 25 8 0 4.876159 2.067678 -1.253012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440277 0.000000 3 C 2.516361 2.681991 0.000000 4 C 1.587198 2.515587 1.440965 0.000000 5 H 1.125239 2.116983 3.166943 2.155390 0.000000 6 H 1.118834 2.132734 3.305307 2.222791 1.816338 7 H 2.154103 3.217119 2.120611 1.125023 2.128954 8 H 2.226423 3.262095 2.130216 1.119278 2.898581 9 C 2.483288 1.442704 2.512539 2.959328 2.852078 10 H 3.429146 2.129894 3.258078 3.926331 3.890740 11 H 2.886572 2.120542 3.218355 3.463172 2.806469 12 C 2.930522 2.516834 1.441274 2.482301 3.346755 13 H 3.938115 3.306489 2.132483 3.436039 4.439901 14 H 3.348410 3.169149 2.117292 2.849672 3.403320 15 H 3.426631 3.553529 1.095443 2.216271 4.181426 16 H 2.216397 1.095519 3.562646 3.411716 2.926842 17 C 3.524963 3.283781 2.677767 3.167945 4.619375 18 H 3.651570 3.824722 2.694812 2.950726 4.698951 19 C 3.194099 2.666160 3.284265 3.482223 4.293783 20 H 2.976424 2.687321 3.817568 3.597081 4.029821 21 C 4.121365 3.104284 3.979260 4.518433 5.110999 22 C 4.550778 3.973733 3.129316 4.114018 5.566325 23 O 4.838693 3.881113 3.899273 4.823821 5.813592 24 O 4.745734 3.542046 4.959172 5.424027 5.616204 25 O 5.459803 4.958190 3.576218 4.754239 6.407521 6 7 8 9 10 6 H 0.000000 7 H 2.845538 0.000000 8 H 2.330059 1.814862 0.000000 9 C 3.437431 3.459558 3.927303 0.000000 10 H 4.242563 4.529216 4.798942 1.120258 0.000000 11 H 3.906202 3.632773 4.532426 1.125161 1.815989 12 C 3.938003 2.882964 3.430031 1.583467 2.224821 13 H 4.874057 3.903028 4.243609 2.219552 2.327634 14 H 4.440660 2.800523 3.888210 2.156233 2.902812 15 H 4.023053 2.913884 2.435660 3.391711 3.917865 16 H 2.438201 4.211043 3.947018 2.202483 2.411561 17 C 3.618430 4.266305 3.028651 3.722190 3.880594 18 H 3.637650 3.978288 2.472237 4.342618 4.705328 19 C 3.128719 4.590925 3.492299 3.420106 3.463534 20 H 2.563580 4.652837 3.496423 3.810211 3.996204 21 C 4.272245 5.565485 4.766405 3.414572 2.969387 22 C 4.876606 5.115835 4.202728 3.908834 3.735239 23 O 5.174074 5.828875 5.089611 3.744738 3.204106 24 O 4.871776 6.412078 5.764488 3.816820 3.146742 25 O 5.877797 5.633466 4.832280 4.653359 4.466363 11 12 13 14 15 11 H 0.000000 12 C 2.152730 0.000000 13 H 2.843813 1.119606 0.000000 14 H 2.133338 1.125186 1.817034 0.000000 15 H 4.199119 2.201827 2.412090 2.919167 0.000000 16 H 2.892848 3.423009 4.017353 4.176948 4.273021 17 C 4.806667 3.461317 3.577591 4.517426 2.353910 18 H 5.344843 3.837064 4.075880 4.764095 2.187798 19 C 4.483607 3.758143 4.006288 4.815646 3.364391 20 H 4.746410 4.366294 4.815594 5.323152 4.057100 21 C 4.472841 3.957700 3.887971 5.043551 4.059114 22 C 5.004000 3.476969 3.112749 4.560113 2.610743 23 O 4.819260 3.809048 3.370289 4.904460 3.696415 24 O 4.723595 4.696528 4.614013 5.702449 5.170327 25 O 5.671457 3.883315 3.269348 4.843001 2.802194 16 17 18 19 20 16 H 0.000000 17 C 3.372429 0.000000 18 H 4.068351 1.089633 0.000000 19 C 2.352687 1.359286 2.217523 0.000000 20 H 2.184935 2.217493 2.744118 1.089635 0.000000 21 C 2.600034 2.305236 3.375815 1.491702 2.271488 22 C 4.065883 1.491355 2.270617 2.305790 3.376141 23 O 3.694048 2.354040 3.383078 2.354485 3.383576 24 O 2.780019 3.509344 4.564058 2.505141 2.938860 25 O 5.180279 2.504917 2.937796 3.509837 4.564234 21 22 23 24 25 21 C 0.000000 22 C 2.273792 0.000000 23 O 1.410053 1.410337 0.000000 24 O 1.218749 3.404772 2.240029 0.000000 25 O 3.404735 1.218696 2.240348 4.445025 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.388767 0.797219 -0.789525 2 6 0 -1.416316 1.338827 0.124477 3 6 0 -1.429461 -1.343131 0.121909 4 6 0 -2.361782 -0.789308 -0.827005 5 1 0 -3.432638 1.042549 -0.448483 6 1 0 -2.261086 1.192602 -1.828351 7 1 0 -3.417011 -1.082870 -0.570118 8 1 0 -2.152534 -1.134537 -1.870947 9 6 0 -1.322890 0.784959 1.453348 10 1 0 -0.394794 1.124274 1.981062 11 1 0 -2.208011 1.092519 2.076208 12 6 0 -1.385147 -0.797283 1.455085 13 1 0 -0.523930 -1.198834 2.047182 14 1 0 -2.333322 -1.036162 2.011812 15 1 0 -0.730219 -2.135724 -0.165930 16 1 0 -0.731407 2.137269 -0.181381 17 6 0 0.776629 -0.685155 -1.245816 18 1 0 0.306345 -1.381995 -1.939031 19 6 0 0.769617 0.674107 -1.249660 20 1 0 0.294079 1.362081 -1.948130 21 6 0 1.668962 1.138446 -0.153877 22 6 0 1.681182 -1.135308 -0.148873 23 8 0 2.210560 0.006031 0.488429 24 8 0 2.009245 2.226870 0.276111 25 8 0 2.034241 -2.218077 0.284926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1507733 0.7165817 0.5883896 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0371040835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010148 -0.001232 -0.002176 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698206172137E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 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 0.000151665 -0.000166133 -0.000134032 2 6 0.000181704 0.000581339 -0.000665471 3 6 0.000231313 -0.000402301 -0.000016897 4 6 -0.000007245 0.000247206 0.000034715 5 1 -0.000011919 -0.000092924 0.000042283 6 1 0.000055095 0.000011147 0.000048681 7 1 -0.000000832 0.000059585 -0.000007673 8 1 -0.000091744 0.000013887 -0.000028121 9 6 -0.000329425 -0.000443059 0.000510303 10 1 -0.000026341 0.000000525 0.000025196 11 1 0.000032169 -0.000039605 0.000048740 12 6 -0.000178716 0.000040148 0.000078712 13 1 0.000002478 -0.000029868 -0.000004178 14 1 -0.000000760 0.000064129 0.000001107 15 1 0.000015508 0.000076458 -0.000011659 16 1 0.000009248 0.000069871 -0.000000745 17 6 -0.000492511 -0.000367054 0.000237238 18 1 -0.000013828 0.000021984 0.000020171 19 6 -0.000462987 0.000124078 0.000230908 20 1 -0.000015073 -0.000020158 -0.000065564 21 6 0.000529451 -0.000103016 -0.000131390 22 6 0.000370260 0.000331413 -0.000222045 23 8 0.000009858 0.000047028 -0.000024116 24 8 0.000032585 -0.000048977 0.000011141 25 8 0.000010045 0.000024297 0.000022695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665471 RMS 0.000204997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784613 RMS 0.000092708 Search for a saddle point. Step number 53 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 28 33 39 40 47 49 50 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00879 -0.00007 0.00133 0.00224 0.00397 Eigenvalues --- 0.00720 0.01112 0.01267 0.01385 0.01933 Eigenvalues --- 0.02097 0.02668 0.02899 0.02949 0.03400 Eigenvalues --- 0.03443 0.03612 0.03663 0.03709 0.03855 Eigenvalues --- 0.03901 0.03977 0.04103 0.04280 0.04676 Eigenvalues --- 0.05092 0.05117 0.05521 0.05597 0.06358 Eigenvalues --- 0.06867 0.06973 0.07237 0.08108 0.08347 Eigenvalues --- 0.08995 0.09369 0.10979 0.11724 0.14665 Eigenvalues --- 0.17521 0.18951 0.21627 0.26951 0.30906 Eigenvalues --- 0.31420 0.32062 0.32203 0.32300 0.32595 Eigenvalues --- 0.32746 0.33432 0.33661 0.33704 0.34414 Eigenvalues --- 0.34454 0.35939 0.39852 0.40250 0.41149 Eigenvalues --- 0.45537 0.46633 0.55341 0.57071 0.64112 Eigenvalues --- 1.07877 1.17692 1.43393 1.48295 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 0.51420 0.49609 -0.21093 -0.19069 0.18777 D49 D40 D50 D23 D5 1 -0.18688 0.18493 -0.17816 0.17182 -0.16530 RFO step: Lambda0=9.584268078D-07 Lambda=-7.58556854D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.11053651 RMS(Int)= 0.04130861 Iteration 2 RMS(Cart)= 0.04056364 RMS(Int)= 0.00393592 Iteration 3 RMS(Cart)= 0.00166589 RMS(Int)= 0.00366376 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00366376 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00366376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72173 -0.00012 0.00000 0.00623 0.00603 2.72776 R2 2.99937 0.00015 0.00000 -0.00834 -0.00924 2.99013 R3 2.12639 0.00001 0.00000 0.00124 0.00124 2.12764 R4 2.11429 0.00002 0.00000 0.00012 0.00012 2.11441 R5 2.72632 -0.00078 0.00000 0.01086 0.01098 2.73730 R6 2.07023 -0.00003 0.00000 -0.00252 -0.00252 2.06771 R7 5.03831 0.00005 0.00000 0.09432 0.09513 5.13344 R8 2.72303 -0.00013 0.00000 -0.00152 -0.00207 2.72096 R9 2.72361 -0.00022 0.00000 0.02235 0.02236 2.74597 R10 2.07009 0.00006 0.00000 -0.00167 -0.00167 2.06841 R11 5.06025 -0.00002 0.00000 0.04045 0.04003 5.10027 R12 2.12599 0.00001 0.00000 0.00063 0.00063 2.12661 R13 2.11513 0.00002 0.00000 0.00003 0.00003 2.11516 R14 2.11698 -0.00002 0.00000 -0.00544 -0.00544 2.11154 R15 2.12625 -0.00003 0.00000 -0.00113 -0.00113 2.12512 R16 2.99232 0.00001 0.00000 0.01795 0.01804 3.01036 R17 2.11575 -0.00002 0.00000 0.00283 0.00283 2.11857 R18 2.12629 0.00000 0.00000 -0.00255 -0.00255 2.12375 R19 2.05911 0.00003 0.00000 -0.00121 -0.00121 2.05790 R20 2.56868 -0.00008 0.00000 0.00589 0.00777 2.57645 R21 2.81825 0.00056 0.00000 -0.02364 -0.02342 2.79484 R22 2.05911 0.00001 0.00000 0.00154 0.00154 2.06065 R23 2.81891 0.00055 0.00000 -0.01992 -0.01948 2.79943 R24 2.66461 0.00008 0.00000 0.00119 0.00039 2.66501 R25 2.30310 0.00006 0.00000 0.00020 0.00020 2.30330 R26 2.66515 0.00006 0.00000 0.00409 0.00316 2.66831 R27 2.30300 0.00002 0.00000 0.00041 0.00041 2.30341 A1 1.95993 -0.00002 0.00000 0.00540 -0.00728 1.95265 A2 1.93054 -0.00003 0.00000 -0.00407 -0.00083 1.92971 A3 1.95981 -0.00001 0.00000 -0.00065 0.00282 1.96263 A4 1.81405 0.00006 0.00000 -0.00487 -0.00157 1.81248 A5 1.90644 0.00000 0.00000 0.00769 0.01251 1.91895 A6 1.88623 -0.00001 0.00000 -0.00405 -0.00592 1.88031 A7 2.07589 0.00006 0.00000 -0.02538 -0.02933 2.04655 A8 2.11649 -0.00004 0.00000 0.00815 0.00873 2.12522 A9 1.70393 0.00000 0.00000 -0.06437 -0.06049 1.64344 A10 2.09033 -0.00002 0.00000 0.01724 0.02053 2.11087 A11 1.90279 0.00004 0.00000 0.10417 0.10042 2.00321 A12 1.07610 -0.00005 0.00000 -0.02580 -0.02440 1.05169 A13 2.07541 0.00000 0.00000 0.00899 0.00656 2.08197 A14 2.11537 0.00000 0.00000 -0.01098 -0.00872 2.10665 A15 1.67322 0.00005 0.00000 0.09549 0.09810 1.77132 A16 2.09145 0.00000 0.00000 0.00131 0.00120 2.09265 A17 1.93272 0.00000 0.00000 -0.10230 -0.10627 1.82645 A18 1.06751 -0.00003 0.00000 -0.02087 -0.01729 1.05022 A19 1.96019 -0.00012 0.00000 0.01351 0.00091 1.96110 A20 1.81264 0.00005 0.00000 0.00417 0.00748 1.82012 A21 1.91082 0.00008 0.00000 -0.01329 -0.00852 1.90231 A22 1.93501 0.00002 0.00000 -0.00716 -0.00450 1.93051 A23 1.95487 0.00003 0.00000 -0.00282 0.00117 1.95604 A24 1.88372 -0.00004 0.00000 0.00576 0.00391 1.88763 A25 1.95117 -0.00003 0.00000 0.02196 0.02907 1.98024 A26 1.93265 -0.00005 0.00000 -0.01012 -0.00626 1.92640 A27 1.96284 0.00007 0.00000 -0.00398 -0.02548 1.93736 A28 1.88405 0.00001 0.00000 0.01375 0.01052 1.89458 A29 1.91210 -0.00004 0.00000 -0.02022 -0.01224 1.89986 A30 1.81481 0.00003 0.00000 -0.00272 0.00309 1.81790 A31 1.95911 -0.00004 0.00000 0.01292 -0.00902 1.95009 A32 1.95735 0.00002 0.00000 -0.02013 -0.01451 1.94284 A33 1.92982 0.00000 0.00000 0.01658 0.02274 1.95257 A34 1.90574 -0.00002 0.00000 0.01201 0.01941 1.92515 A35 1.81915 0.00006 0.00000 -0.02136 -0.01460 1.80456 A36 1.88641 -0.00002 0.00000 -0.00016 -0.00333 1.88307 A37 1.38191 0.00002 0.00000 -0.01636 -0.01404 1.36787 A38 1.81616 -0.00005 0.00000 0.00816 0.00419 1.82035 A39 1.62065 0.00001 0.00000 -0.00339 -0.00265 1.61800 A40 2.25943 0.00005 0.00000 -0.01713 -0.01609 2.24334 A41 2.13730 0.00000 0.00000 0.02202 0.02123 2.15853 A42 1.88288 -0.00005 0.00000 -0.00340 -0.00375 1.87914 A43 1.82563 0.00000 0.00000 -0.01233 -0.01623 1.80940 A44 1.38488 0.00000 0.00000 0.02646 0.02771 1.41259 A45 1.60890 -0.00003 0.00000 -0.04492 -0.04292 1.56598 A46 2.25937 0.00001 0.00000 -0.00033 0.00100 2.26036 A47 1.88188 0.00003 0.00000 0.00544 0.00418 1.88606 A48 2.13822 -0.00003 0.00000 -0.00291 -0.00326 2.13495 A49 1.89252 -0.00004 0.00000 -0.00196 -0.00098 1.89153 A50 2.35392 0.00000 0.00000 0.00170 0.00120 2.35512 A51 2.03674 0.00004 0.00000 0.00028 -0.00022 2.03652 A52 1.89206 0.00001 0.00000 0.00411 0.00480 1.89686 A53 2.35421 0.00000 0.00000 0.00040 0.00006 2.35427 A54 2.03691 -0.00001 0.00000 -0.00452 -0.00487 2.03204 A55 1.87539 0.00005 0.00000 -0.00397 -0.00438 1.87101 D1 -0.82961 -0.00005 0.00000 0.08585 0.08836 -0.74125 D2 2.27893 -0.00003 0.00000 0.08610 0.08635 2.36527 D3 1.20773 0.00002 0.00000 0.15791 0.15718 1.36491 D4 1.18828 0.00000 0.00000 0.08053 0.08146 1.26974 D5 -1.98636 0.00002 0.00000 0.08077 0.07944 -1.90692 D6 -3.05756 0.00008 0.00000 0.15258 0.15027 -2.90729 D7 -2.98615 -0.00003 0.00000 0.07205 0.07522 -2.91093 D8 0.12239 -0.00001 0.00000 0.07230 0.07321 0.19560 D9 -0.94881 0.00004 0.00000 0.14410 0.14403 -0.80477 D10 0.06342 -0.00002 0.00000 -0.24453 -0.24383 -0.18041 D11 2.15527 -0.00004 0.00000 -0.24353 -0.24414 1.91113 D12 -2.11972 -0.00003 0.00000 -0.24063 -0.23964 -2.35936 D13 -2.02381 -0.00002 0.00000 -0.23946 -0.23815 -2.26196 D14 0.06804 -0.00004 0.00000 -0.23847 -0.23846 -0.17042 D15 2.07624 -0.00003 0.00000 -0.23557 -0.23396 1.84228 D16 2.24950 -0.00004 0.00000 -0.23574 -0.23604 2.01346 D17 -1.94183 -0.00006 0.00000 -0.23475 -0.23636 -2.17818 D18 0.06637 -0.00005 0.00000 -0.23185 -0.23186 -0.16549 D19 2.91911 0.00004 0.00000 0.22157 0.21793 3.13703 D20 -1.26250 0.00000 0.00000 0.24688 0.24708 -1.01541 D21 0.75949 0.00005 0.00000 0.23451 0.23162 0.99111 D22 -0.18994 0.00002 0.00000 0.22149 0.22014 0.03020 D23 1.91164 -0.00002 0.00000 0.24680 0.24930 2.16094 D24 -2.34956 0.00003 0.00000 0.23443 0.23383 -2.11573 D25 0.98960 -0.00003 0.00000 0.24356 0.24274 1.23234 D26 3.09118 -0.00006 0.00000 0.26887 0.27190 -2.92010 D27 -1.17002 -0.00001 0.00000 0.25650 0.25643 -0.91358 D28 -1.13576 -0.00006 0.00000 -0.08370 -0.08223 -1.21799 D29 1.10270 -0.00005 0.00000 -0.07877 -0.07576 1.02695 D30 -3.03912 -0.00008 0.00000 -0.07479 -0.07322 -3.11234 D31 1.03253 0.00003 0.00000 -0.10378 -0.11005 0.92248 D32 -3.01219 0.00004 0.00000 -0.09884 -0.10358 -3.11576 D33 -0.87082 0.00001 0.00000 -0.09486 -0.10104 -0.97186 D34 3.02657 -0.00002 0.00000 -0.13299 -0.13425 2.89232 D35 -1.01815 -0.00001 0.00000 -0.12806 -0.12778 -1.14593 D36 1.12321 -0.00004 0.00000 -0.12408 -0.12524 0.99797 D37 0.76638 0.00000 0.00000 0.11371 0.11057 0.87694 D38 -1.25276 0.00001 0.00000 0.10471 0.10356 -1.14920 D39 2.92513 0.00003 0.00000 0.10427 0.10091 3.02604 D40 -2.32812 -0.00004 0.00000 0.13047 0.12999 -2.19813 D41 1.93592 -0.00004 0.00000 0.12147 0.12299 2.05891 D42 -0.16937 -0.00001 0.00000 0.12103 0.12033 -0.04903 D43 -1.28623 -0.00004 0.00000 0.16942 0.17007 -1.11617 D44 2.97781 -0.00003 0.00000 0.16042 0.16306 3.14087 D45 0.87252 -0.00001 0.00000 0.15997 0.16041 1.03293 D46 -0.83733 -0.00006 0.00000 0.21302 0.21434 -0.62298 D47 -2.99044 -0.00003 0.00000 0.20266 0.20649 -2.78395 D48 1.18595 -0.00002 0.00000 0.20498 0.20494 1.39089 D49 2.25783 -0.00002 0.00000 0.19615 0.19480 2.45263 D50 0.10472 0.00001 0.00000 0.18579 0.18695 0.29167 D51 -2.00207 0.00002 0.00000 0.18811 0.18540 -1.81667 D52 1.07401 0.00001 0.00000 0.26782 0.26646 1.34048 D53 -1.07910 0.00005 0.00000 0.25746 0.25861 -0.82049 D54 3.09729 0.00006 0.00000 0.25978 0.25706 -2.92883 D55 -1.11144 0.00003 0.00000 -0.07850 -0.08145 -1.19288 D56 1.12695 0.00009 0.00000 -0.09930 -0.10063 1.02632 D57 3.03343 0.00003 0.00000 -0.10265 -0.10470 2.92873 D58 3.00826 -0.00001 0.00000 -0.10013 -0.09416 2.91410 D59 -1.03654 0.00005 0.00000 -0.12093 -0.11335 -1.14989 D60 0.86994 -0.00001 0.00000 -0.12428 -0.11742 0.75252 D61 1.02731 0.00000 0.00000 -0.14260 -0.14413 0.88318 D62 -3.01749 0.00006 0.00000 -0.16340 -0.16332 3.10238 D63 -1.11101 0.00000 0.00000 -0.16675 -0.16739 -1.27840 D64 0.06935 0.00001 0.00000 -0.36240 -0.35975 -0.29039 D65 2.25114 0.00000 0.00000 -0.37032 -0.37063 1.88050 D66 -2.01972 0.00000 0.00000 -0.37595 -0.37339 -2.39311 D67 -2.11184 0.00002 0.00000 -0.37286 -0.37017 -2.48201 D68 0.06995 0.00001 0.00000 -0.38079 -0.38106 -0.31111 D69 2.08228 0.00001 0.00000 -0.38642 -0.38382 1.69846 D70 2.16111 0.00001 0.00000 -0.37834 -0.37839 1.78272 D71 -1.94030 -0.00001 0.00000 -0.38626 -0.38927 -2.32957 D72 0.07203 0.00000 0.00000 -0.39190 -0.39203 -0.32000 D73 0.00885 0.00002 0.00000 0.06497 0.06372 0.07257 D74 -1.52894 0.00001 0.00000 0.04027 0.04029 -1.48864 D75 1.70507 -0.00001 0.00000 0.01311 0.01246 1.71754 D76 1.53503 0.00002 0.00000 0.04646 0.04539 1.58042 D77 -0.00275 0.00001 0.00000 0.02176 0.02196 0.01921 D78 -3.05193 -0.00001 0.00000 -0.00540 -0.00587 -3.05779 D79 -1.69713 0.00005 0.00000 0.06674 0.06623 -1.63090 D80 3.04827 0.00004 0.00000 0.04204 0.04281 3.09108 D81 -0.00090 0.00002 0.00000 0.01488 0.01498 0.01407 D82 -1.85042 0.00004 0.00000 -0.00693 -0.00355 -1.85397 D83 1.28923 0.00005 0.00000 -0.01004 -0.00733 1.28190 D84 3.05422 0.00001 0.00000 0.01626 0.01677 3.07099 D85 -0.08931 0.00001 0.00000 0.01316 0.01298 -0.07633 D86 -0.00451 -0.00002 0.00000 0.00006 -0.00056 -0.00507 D87 3.13514 -0.00001 0.00000 -0.00305 -0.00434 3.13080 D88 1.85776 -0.00002 0.00000 -0.05300 -0.05591 1.80185 D89 -1.28088 -0.00001 0.00000 -0.05867 -0.06112 -1.34201 D90 0.00604 -0.00001 0.00000 -0.02514 -0.02459 -0.01855 D91 -3.13260 0.00000 0.00000 -0.03081 -0.02981 3.12078 D92 -3.05095 -0.00003 0.00000 -0.05013 -0.05023 -3.10118 D93 0.09359 -0.00002 0.00000 -0.05580 -0.05545 0.03815 D94 -0.00876 0.00000 0.00000 0.02478 0.02377 0.01501 D95 3.13049 -0.00001 0.00000 0.02929 0.02790 -3.12479 D96 0.00821 0.00001 0.00000 -0.01582 -0.01478 -0.00657 D97 -3.13184 0.00001 0.00000 -0.01336 -0.01179 3.13955 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.677298 0.001800 NO RMS Displacement 0.138198 0.001200 NO Predicted change in Energy=-1.452391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042017 -2.308435 -2.782431 2 6 0 3.463373 -2.312155 -3.034102 3 6 0 2.424238 0.156553 -3.079660 4 6 0 1.417219 -0.864457 -2.950547 5 1 0 1.502325 -2.926953 -3.553023 6 1 0 1.785516 -2.720336 -1.774227 7 1 0 0.802456 -0.935611 -3.890455 8 1 0 0.723929 -0.665590 -2.094615 9 6 0 3.938730 -1.543330 -4.165977 10 1 0 5.047290 -1.586765 -4.299182 11 1 0 3.450207 -1.899580 -5.114175 12 6 0 3.493822 -0.018295 -4.047612 13 1 0 4.376924 0.626469 -3.800067 14 1 0 3.161007 0.237452 -5.090130 15 1 0 2.425605 1.027207 -2.416322 16 1 0 4.162516 -2.843850 -2.381612 17 6 0 3.646995 0.012398 -0.677909 18 1 0 2.669393 0.405778 -0.403220 19 6 0 4.096355 -1.272780 -0.605437 20 1 0 3.575171 -2.172450 -0.276736 21 6 0 5.528698 -1.280560 -0.983406 22 6 0 4.775624 0.858054 -1.123325 23 8 0 5.910365 0.038002 -1.306764 24 8 0 6.392708 -2.136300 -1.065879 25 8 0 4.921045 2.045561 -1.356627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443469 0.000000 3 C 2.512092 2.678880 0.000000 4 C 1.582311 2.507899 1.439868 0.000000 5 H 1.125897 2.119662 3.253000 2.150374 0.000000 6 H 1.118898 2.137545 3.223137 2.227927 1.813010 7 H 2.156125 3.115878 2.116693 1.125355 2.137550 8 H 2.215714 3.331421 2.130090 1.119294 2.801181 9 C 2.469231 1.448516 2.522573 2.880305 2.868135 10 H 3.442818 2.153000 3.377394 3.939284 3.862594 11 H 2.754485 2.120636 3.069128 3.144170 2.699433 12 C 2.992184 2.507973 1.453104 2.496362 3.559631 13 H 3.886005 3.171245 2.133727 3.421170 4.577244 14 H 3.613745 3.289251 2.142746 2.972005 3.889394 15 H 3.377526 3.551049 1.094558 2.209215 4.216624 16 H 2.223474 1.094186 3.537132 3.431958 2.907873 17 C 3.520118 3.314952 2.698949 3.302371 4.637421 18 H 3.663495 3.865114 2.699175 3.109713 4.731850 19 C 3.167363 2.716501 3.310703 3.583858 4.260698 20 H 2.940673 2.763165 3.821686 3.676529 3.949686 21 C 4.055855 3.087897 4.012137 4.576794 5.052249 22 C 4.500210 3.927251 3.138211 4.193408 5.562751 23 O 4.758936 3.807191 3.912837 4.868759 5.767795 24 O 4.680245 3.533530 5.006121 5.470380 5.543182 25 O 5.411008 4.891669 3.573688 4.825514 6.421659 6 7 8 9 10 6 H 0.000000 7 H 2.937699 0.000000 8 H 2.334865 1.817724 0.000000 9 C 3.426681 3.206471 3.923763 0.000000 10 H 4.277797 4.313893 4.939648 1.117378 0.000000 11 H 3.821007 3.072021 4.251243 1.124566 1.820093 12 C 3.922705 2.847740 3.450434 1.593012 2.221857 13 H 4.692603 3.901934 4.233481 2.243643 2.365779 14 H 4.651419 2.894488 3.965847 2.151766 2.740699 15 H 3.855655 2.942845 2.421726 3.458107 4.153461 16 H 2.456481 4.148251 4.080571 2.219322 2.457674 17 C 3.483511 4.394380 3.318289 3.830407 4.199019 18 H 3.526115 4.176792 2.791680 4.423639 4.980275 19 C 2.966726 4.664204 3.736254 3.574281 3.827089 20 H 2.396981 4.719818 3.702012 3.956534 4.323219 21 C 4.087758 5.559432 4.969787 3.567324 3.364503 22 C 4.708428 5.163362 4.436342 3.965447 4.017090 23 O 4.984107 5.806386 5.292908 3.816157 3.512738 24 O 4.697773 6.377367 5.946120 3.998028 3.544910 25 O 5.720114 5.680709 5.050817 4.662353 4.676362 11 12 13 14 15 11 H 0.000000 12 C 2.163028 0.000000 13 H 2.994429 1.121101 0.000000 14 H 2.156646 1.123839 1.814952 0.000000 15 H 4.110267 2.212525 2.425487 2.883362 0.000000 16 H 2.977571 3.347607 3.755143 4.222974 4.243011 17 C 4.834753 3.373322 3.264621 4.444606 2.354508 18 H 5.302588 3.760467 3.808272 4.715627 2.120892 19 C 4.597728 3.712863 3.727134 4.823707 3.370556 20 H 4.846740 4.343560 4.570625 5.398881 4.017105 21 C 4.665465 3.888880 3.591228 4.977499 4.124102 22 C 5.028733 3.310961 2.716163 4.327549 2.687572 23 O 4.929805 3.654463 2.985681 4.681090 3.788561 24 O 5.010295 4.666929 4.378591 5.680950 5.250655 25 O 5.643286 3.679385 2.877549 4.506222 2.896070 16 17 18 19 20 16 H 0.000000 17 C 3.365489 0.000000 18 H 4.086995 1.088993 0.000000 19 C 2.372221 1.363400 2.212390 0.000000 20 H 2.286100 2.222535 2.735634 1.090451 0.000000 21 C 2.503060 2.303448 3.369862 1.481393 2.260779 22 C 3.957687 1.478964 2.271412 2.295663 3.367753 23 O 3.537704 2.349246 3.384604 2.345345 3.376417 24 O 2.684314 3.508043 4.556792 2.496179 2.926187 25 O 5.052950 2.493515 2.944114 3.500827 4.557320 21 22 23 24 25 21 C 0.000000 22 C 2.271644 0.000000 23 O 1.410261 1.412010 0.000000 24 O 1.218855 3.403589 2.240150 0.000000 25 O 3.401708 1.218913 2.238645 4.442780 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.308560 0.900644 -0.781006 2 6 0 -1.373947 1.329110 0.232166 3 6 0 -1.469250 -1.337295 -0.007835 4 6 0 -2.459186 -0.674089 -0.816169 5 1 0 -3.346431 1.265328 -0.541271 6 1 0 -2.040109 1.281245 -1.798360 7 1 0 -3.492233 -0.863317 -0.411903 8 1 0 -2.432728 -1.018900 -1.880699 9 6 0 -1.443164 0.669754 1.520055 10 1 0 -0.689539 1.046728 2.253863 11 1 0 -2.468310 0.789453 1.966594 12 6 0 -1.267261 -0.905903 1.364978 13 1 0 -0.263416 -1.224911 1.748902 14 1 0 -2.049646 -1.324327 2.054768 15 1 0 -0.829400 -2.115965 -0.434827 16 1 0 -0.619445 2.095998 0.032538 17 6 0 0.810294 -0.653179 -1.280622 18 1 0 0.340584 -1.311229 -2.010175 19 6 0 0.818454 0.709793 -1.247429 20 1 0 0.349276 1.423089 -1.925784 21 6 0 1.687076 1.136751 -0.125944 22 6 0 1.658265 -1.134312 -0.168510 23 8 0 2.175659 -0.016618 0.522024 24 8 0 2.046530 2.211014 0.323900 25 8 0 1.980945 -2.230749 0.255108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501081 0.7160013 0.5890446 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0651505485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999693 -0.024152 0.002136 0.005041 Ang= -2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.596228247201E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9999 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 0.003117119 -0.002330075 -0.000022416 2 6 -0.000351010 0.001708532 -0.008178301 3 6 0.006524560 -0.001863215 -0.007959917 4 6 -0.000970163 0.003940103 -0.000267119 5 1 -0.000187897 0.000222303 0.000274695 6 1 0.000438192 0.000172644 0.000207567 7 1 0.000167480 -0.000142443 0.000022502 8 1 -0.000141628 -0.000212393 -0.000142606 9 6 -0.003191277 0.000691384 0.007037885 10 1 -0.000227157 0.000143500 0.001098219 11 1 0.000295594 -0.000159847 0.000180763 12 6 -0.006306126 -0.003198045 0.006381259 13 1 -0.000384059 -0.000262648 0.000136294 14 1 -0.000598430 -0.000114837 0.000693929 15 1 0.000950917 0.000445079 -0.000522068 16 1 -0.000023426 0.000550096 -0.000365642 17 6 -0.005309867 -0.012406565 0.003516928 18 1 -0.000060466 0.001249318 0.000403207 19 6 -0.009286125 0.002570473 0.002332339 20 1 -0.000142843 0.000498713 0.000126191 21 6 0.007416242 -0.000118364 -0.002017294 22 6 0.006842495 0.007190287 -0.002935531 23 8 0.000357851 0.001078863 0.000574571 24 8 0.000776664 -0.000482039 -0.000189770 25 8 0.000293361 0.000829174 -0.000385687 ------------------------------------------------------------------- Cartesian Forces: Max 0.012406565 RMS 0.003329102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010649510 RMS 0.001580835 Search for a saddle point. Step number 54 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00881 -0.00011 0.00192 0.00227 0.00403 Eigenvalues --- 0.00720 0.01114 0.01264 0.01390 0.01930 Eigenvalues --- 0.02088 0.02667 0.02907 0.02923 0.03383 Eigenvalues --- 0.03417 0.03604 0.03660 0.03700 0.03828 Eigenvalues --- 0.03898 0.03976 0.04058 0.04268 0.04639 Eigenvalues --- 0.05074 0.05112 0.05501 0.05575 0.06347 Eigenvalues --- 0.06859 0.06973 0.07233 0.08110 0.08349 Eigenvalues --- 0.08993 0.09365 0.10974 0.11674 0.14483 Eigenvalues --- 0.17375 0.18902 0.21611 0.26918 0.30844 Eigenvalues --- 0.31327 0.32045 0.32201 0.32300 0.32594 Eigenvalues --- 0.32746 0.33413 0.33651 0.33698 0.34401 Eigenvalues --- 0.34444 0.35823 0.39643 0.40146 0.41113 Eigenvalues --- 0.45336 0.46632 0.55212 0.57050 0.64109 Eigenvalues --- 1.07881 1.17700 1.43397 1.48311 Eigenvectors required to have negative eigenvalues: R11 R7 D51 D41 A18 1 0.51191 0.50228 -0.19820 0.19358 -0.19162 D40 D23 D49 D50 A12 1 0.19051 0.18552 -0.17409 -0.16599 -0.16182 RFO step: Lambda0=3.375881654D-04 Lambda=-2.11736852D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09622199 RMS(Int)= 0.00378388 Iteration 2 RMS(Cart)= 0.00505539 RMS(Int)= 0.00103044 Iteration 3 RMS(Cart)= 0.00001177 RMS(Int)= 0.00103041 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72776 -0.00251 0.00000 -0.00342 -0.00366 2.72410 R2 2.99013 0.00183 0.00000 0.01432 0.01367 3.00380 R3 2.12764 -0.00022 0.00000 -0.00184 -0.00184 2.12580 R4 2.11441 0.00002 0.00000 0.00132 0.00132 2.11573 R5 2.73730 -0.00834 0.00000 -0.02630 -0.02634 2.71096 R6 2.06771 -0.00050 0.00000 0.00063 0.00063 2.06835 R7 5.13344 0.00091 0.00000 -0.11773 -0.11771 5.01573 R8 2.72096 -0.00129 0.00000 0.00099 0.00089 2.72185 R9 2.74597 -0.01065 0.00000 -0.03796 -0.03700 2.70897 R10 2.06841 0.00004 0.00000 0.00300 0.00300 2.07141 R11 5.10027 0.00081 0.00000 -0.13453 -0.13469 4.96558 R12 2.12661 -0.00010 0.00000 -0.00058 -0.00058 2.12603 R13 2.11516 -0.00006 0.00000 -0.00252 -0.00252 2.11264 R14 2.11154 -0.00036 0.00000 0.00302 0.00302 2.11455 R15 2.12512 -0.00023 0.00000 0.00225 0.00225 2.12737 R16 3.01036 -0.00312 0.00000 -0.02944 -0.02871 2.98165 R17 2.11857 -0.00042 0.00000 0.00386 0.00386 2.12243 R18 2.12375 -0.00049 0.00000 0.00212 0.00212 2.12586 R19 2.05790 0.00061 0.00000 0.00327 0.00327 2.06117 R20 2.57645 -0.00343 0.00000 -0.00962 -0.01034 2.56611 R21 2.79484 0.01060 0.00000 0.03001 0.02978 2.82462 R22 2.06065 -0.00031 0.00000 -0.00298 -0.00298 2.05767 R23 2.79943 0.00906 0.00000 0.01912 0.01916 2.81859 R24 2.66501 0.00130 0.00000 0.00143 0.00178 2.66678 R25 2.30330 0.00090 0.00000 -0.00012 -0.00012 2.30318 R26 2.66831 -0.00019 0.00000 -0.00156 -0.00139 2.66692 R27 2.30341 0.00092 0.00000 0.00017 0.00017 2.30358 A1 1.95265 -0.00090 0.00000 -0.00603 -0.00939 1.94326 A2 1.92971 0.00046 0.00000 0.01298 0.01394 1.94364 A3 1.96263 -0.00001 0.00000 -0.01004 -0.00911 1.95353 A4 1.81248 -0.00019 0.00000 -0.00380 -0.00214 1.81033 A5 1.91895 0.00071 0.00000 0.01081 0.01134 1.93029 A6 1.88031 -0.00005 0.00000 -0.00311 -0.00361 1.87669 A7 2.04655 0.00009 0.00000 0.02048 0.01982 2.06637 A8 2.12522 0.00012 0.00000 -0.00075 -0.00051 2.12472 A9 1.64344 0.00070 0.00000 -0.02602 -0.02646 1.61698 A10 2.11087 -0.00023 0.00000 -0.01944 -0.01907 2.09179 A11 2.00321 -0.00128 0.00000 -0.00860 -0.00914 1.99407 A12 1.05169 -0.00006 0.00000 0.03774 0.03871 1.09041 A13 2.08197 0.00008 0.00000 -0.00084 -0.00164 2.08033 A14 2.10665 0.00021 0.00000 0.00051 0.00082 2.10747 A15 1.77132 0.00063 0.00000 -0.01508 -0.01537 1.75595 A16 2.09265 -0.00030 0.00000 0.00257 0.00239 2.09504 A17 1.82645 -0.00077 0.00000 -0.01113 -0.01208 1.81437 A18 1.05022 0.00004 0.00000 0.06205 0.06314 1.11336 A19 1.96110 -0.00096 0.00000 -0.01687 -0.02092 1.94018 A20 1.82012 -0.00011 0.00000 0.00141 0.00289 1.82301 A21 1.90231 0.00051 0.00000 -0.00129 -0.00015 1.90216 A22 1.93051 0.00034 0.00000 -0.00164 -0.00094 1.92957 A23 1.95604 0.00037 0.00000 0.01453 0.01585 1.97189 A24 1.88763 -0.00016 0.00000 0.00349 0.00285 1.89047 A25 1.98024 -0.00069 0.00000 -0.00807 -0.00757 1.97267 A26 1.92640 -0.00022 0.00000 -0.00027 0.00067 1.92707 A27 1.93736 0.00097 0.00000 0.00103 -0.00184 1.93551 A28 1.89458 0.00038 0.00000 -0.00351 -0.00397 1.89061 A29 1.89986 -0.00018 0.00000 -0.00079 0.00053 1.90038 A30 1.81790 -0.00023 0.00000 0.01332 0.01381 1.83171 A31 1.95009 0.00143 0.00000 0.00347 0.00200 1.95209 A32 1.94284 -0.00054 0.00000 -0.00807 -0.00732 1.93552 A33 1.95257 -0.00071 0.00000 -0.00463 -0.00464 1.94792 A34 1.92515 -0.00059 0.00000 0.00596 0.00594 1.93109 A35 1.80456 -0.00002 0.00000 0.00935 0.01033 1.81488 A36 1.88307 0.00044 0.00000 -0.00503 -0.00535 1.87772 A37 1.36787 0.00015 0.00000 0.02745 0.02797 1.39584 A38 1.82035 -0.00015 0.00000 0.04639 0.04259 1.86294 A39 1.61800 -0.00012 0.00000 -0.05394 -0.05339 1.56461 A40 2.24334 0.00077 0.00000 0.03092 0.02920 2.27253 A41 2.15853 -0.00121 0.00000 -0.03566 -0.03513 2.12341 A42 1.87914 0.00044 0.00000 0.00257 0.00327 1.88241 A43 1.80940 -0.00009 0.00000 -0.02539 -0.02955 1.77984 A44 1.41259 -0.00011 0.00000 -0.00401 -0.00373 1.40886 A45 1.56598 0.00049 0.00000 0.07498 0.07793 1.64390 A46 2.26036 0.00040 0.00000 -0.01593 -0.01568 2.24469 A47 1.88606 -0.00080 0.00000 -0.00025 -0.00067 1.88539 A48 2.13495 0.00038 0.00000 0.01375 0.01312 2.14807 A49 1.89153 0.00045 0.00000 -0.00157 -0.00178 1.88976 A50 2.35512 0.00004 0.00000 0.00033 0.00042 2.35555 A51 2.03652 -0.00049 0.00000 0.00125 0.00133 2.03785 A52 1.89686 -0.00057 0.00000 -0.00748 -0.00808 1.88878 A53 2.35427 0.00056 0.00000 0.00296 0.00326 2.35752 A54 2.03204 0.00001 0.00000 0.00455 0.00484 2.03688 A55 1.87101 0.00048 0.00000 0.00727 0.00711 1.87812 D1 -0.74125 0.00105 0.00000 0.12150 0.12126 -0.61999 D2 2.36527 0.00039 0.00000 0.13076 0.12974 2.49501 D3 1.36491 0.00002 0.00000 0.10254 0.10075 1.46565 D4 1.26974 0.00056 0.00000 0.12122 0.12150 1.39124 D5 -1.90692 -0.00010 0.00000 0.13049 0.12998 -1.77695 D6 -2.90729 -0.00048 0.00000 0.10227 0.10099 -2.80630 D7 -2.91093 0.00082 0.00000 0.11953 0.12038 -2.79055 D8 0.19560 0.00016 0.00000 0.12880 0.12886 0.32446 D9 -0.80477 -0.00022 0.00000 0.10058 0.09987 -0.70490 D10 -0.18041 0.00005 0.00000 -0.14631 -0.14576 -0.32617 D11 1.91113 -0.00012 0.00000 -0.15635 -0.15603 1.75510 D12 -2.35936 -0.00013 0.00000 -0.15221 -0.15138 -2.51074 D13 -2.26196 0.00007 0.00000 -0.15644 -0.15630 -2.41826 D14 -0.17042 -0.00010 0.00000 -0.16647 -0.16657 -0.33699 D15 1.84228 -0.00011 0.00000 -0.16234 -0.16191 1.68036 D16 2.01346 -0.00009 0.00000 -0.15568 -0.15604 1.85742 D17 -2.17818 -0.00026 0.00000 -0.16572 -0.16631 -2.34449 D18 -0.16549 -0.00027 0.00000 -0.16158 -0.16165 -0.32714 D19 3.13703 -0.00035 0.00000 0.00027 -0.00101 3.13602 D20 -1.01541 -0.00051 0.00000 -0.01024 -0.01099 -1.02640 D21 0.99111 -0.00035 0.00000 0.00648 0.00523 0.99634 D22 0.03020 0.00030 0.00000 -0.00930 -0.00970 0.02050 D23 2.16094 0.00014 0.00000 -0.01981 -0.01968 2.14126 D24 -2.11573 0.00030 0.00000 -0.00309 -0.00345 -2.11918 D25 1.23234 -0.00043 0.00000 0.02670 0.02704 1.25938 D26 -2.92010 -0.00059 0.00000 0.01619 0.01706 -2.90304 D27 -0.91358 -0.00043 0.00000 0.03291 0.03329 -0.88030 D28 -1.21799 -0.00079 0.00000 0.11705 0.11606 -1.10194 D29 1.02695 -0.00039 0.00000 0.10017 0.10014 1.12709 D30 -3.11234 -0.00009 0.00000 0.10014 0.10044 -3.01190 D31 0.92248 -0.00076 0.00000 0.12217 0.12032 1.04280 D32 -3.11576 -0.00036 0.00000 0.10529 0.10440 -3.01136 D33 -0.97186 -0.00005 0.00000 0.10526 0.10470 -0.86716 D34 2.89232 -0.00050 0.00000 0.11269 0.11198 3.00430 D35 -1.14593 -0.00010 0.00000 0.09581 0.09607 -1.04986 D36 0.99797 0.00021 0.00000 0.09578 0.09636 1.09434 D37 0.87694 -0.00064 0.00000 0.06623 0.06610 0.94304 D38 -1.14920 -0.00013 0.00000 0.07600 0.07587 -1.07333 D39 3.02604 -0.00041 0.00000 0.06282 0.06195 3.08799 D40 -2.19813 -0.00055 0.00000 0.02730 0.02759 -2.17054 D41 2.05891 -0.00003 0.00000 0.03706 0.03737 2.09627 D42 -0.04903 -0.00032 0.00000 0.02388 0.02344 -0.02559 D43 -1.11617 -0.00017 0.00000 0.09109 0.09243 -1.02374 D44 3.14087 0.00035 0.00000 0.10086 0.10220 -3.04011 D45 1.03293 0.00006 0.00000 0.08768 0.08828 1.12121 D46 -0.62298 -0.00037 0.00000 0.05117 0.05099 -0.57200 D47 -2.78395 -0.00025 0.00000 0.04681 0.04720 -2.73675 D48 1.39089 0.00006 0.00000 0.06211 0.06222 1.45311 D49 2.45263 -0.00045 0.00000 0.08971 0.08916 2.54179 D50 0.29167 -0.00032 0.00000 0.08535 0.08537 0.37704 D51 -1.81667 -0.00002 0.00000 0.10066 0.10039 -1.71629 D52 1.34048 -0.00009 0.00000 0.02381 0.02247 1.36295 D53 -0.82049 0.00003 0.00000 0.01946 0.01868 -0.80181 D54 -2.92883 0.00034 0.00000 0.03476 0.03370 -2.89513 D55 -1.19288 -0.00002 0.00000 0.09383 0.09257 -1.10031 D56 1.02632 0.00081 0.00000 0.12728 0.12751 1.15383 D57 2.92873 0.00121 0.00000 0.12093 0.11984 3.04857 D58 2.91410 -0.00006 0.00000 0.10645 0.10614 3.02023 D59 -1.14989 0.00077 0.00000 0.13990 0.14108 -1.00881 D60 0.75252 0.00117 0.00000 0.13355 0.13341 0.88593 D61 0.88318 -0.00011 0.00000 0.09734 0.09662 0.97980 D62 3.10238 0.00072 0.00000 0.13079 0.13157 -3.04924 D63 -1.27840 0.00111 0.00000 0.12443 0.12389 -1.15450 D64 -0.29039 -0.00003 0.00000 -0.08509 -0.08549 -0.37588 D65 1.88050 -0.00014 0.00000 -0.08866 -0.08915 1.79135 D66 -2.39311 0.00011 0.00000 -0.08698 -0.08725 -2.48036 D67 -2.48201 0.00031 0.00000 -0.07494 -0.07494 -2.55695 D68 -0.31111 0.00020 0.00000 -0.07851 -0.07861 -0.38972 D69 1.69846 0.00045 0.00000 -0.07683 -0.07671 1.62175 D70 1.78272 0.00007 0.00000 -0.07723 -0.07759 1.70513 D71 -2.32957 -0.00004 0.00000 -0.08079 -0.08125 -2.41082 D72 -0.32000 0.00020 0.00000 -0.07911 -0.07935 -0.39935 D73 0.07257 -0.00027 0.00000 -0.12207 -0.12422 -0.05165 D74 -1.48864 -0.00015 0.00000 -0.09217 -0.09228 -1.58093 D75 1.71754 0.00001 0.00000 -0.04951 -0.05030 1.66724 D76 1.58042 -0.00004 0.00000 -0.04391 -0.04506 1.53536 D77 0.01921 0.00007 0.00000 -0.01401 -0.01313 0.00608 D78 -3.05779 0.00024 0.00000 0.02865 0.02885 -3.02894 D79 -1.63090 -0.00021 0.00000 -0.08045 -0.08175 -1.71265 D80 3.09108 -0.00009 0.00000 -0.05055 -0.04982 3.04126 D81 0.01407 0.00007 0.00000 -0.00789 -0.00784 0.00624 D82 -1.85397 -0.00010 0.00000 -0.04471 -0.04151 -1.89548 D83 1.28190 0.00006 0.00000 -0.03967 -0.03726 1.24465 D84 3.07099 -0.00031 0.00000 -0.04499 -0.04421 3.02678 D85 -0.07633 -0.00014 0.00000 -0.03995 -0.03996 -0.11629 D86 -0.00507 -0.00024 0.00000 -0.01383 -0.01430 -0.01937 D87 3.13080 -0.00008 0.00000 -0.00879 -0.01004 3.12076 D88 1.80185 0.00008 0.00000 0.02536 0.02293 1.82478 D89 -1.34201 -0.00004 0.00000 0.03618 0.03394 -1.30807 D90 -0.01855 0.00008 0.00000 0.02701 0.02744 0.00888 D91 3.12078 -0.00005 0.00000 0.03783 0.03845 -3.12396 D92 -3.10118 0.00022 0.00000 0.06723 0.06783 -3.03335 D93 0.03815 0.00010 0.00000 0.07805 0.07884 0.11699 D94 0.01501 -0.00023 0.00000 -0.03501 -0.03592 -0.02091 D95 -3.12479 -0.00013 0.00000 -0.04358 -0.04464 3.11375 D96 -0.00657 0.00027 0.00000 0.03035 0.03119 0.02462 D97 3.13955 0.00013 0.00000 0.02636 0.02782 -3.11581 Item Value Threshold Converged? Maximum Force 0.010650 0.000450 NO RMS Force 0.001581 0.000300 NO Maximum Displacement 0.388083 0.001800 NO RMS Displacement 0.096299 0.001200 NO Predicted change in Energy=-1.342464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018552 -2.258414 -2.705972 2 6 0 3.421273 -2.330068 -3.030410 3 6 0 2.484945 0.169880 -3.080531 4 6 0 1.432041 -0.808938 -2.991751 5 1 0 1.409041 -2.929118 -3.372386 6 1 0 1.818178 -2.562702 -1.647314 7 1 0 0.902390 -0.910051 -3.979163 8 1 0 0.672446 -0.563151 -2.209167 9 6 0 3.900104 -1.581468 -4.156614 10 1 0 5.000527 -1.697266 -4.323236 11 1 0 3.364805 -1.898238 -5.094929 12 6 0 3.566579 -0.047710 -3.995801 13 1 0 4.479706 0.525120 -3.680340 14 1 0 3.300715 0.283383 -5.037542 15 1 0 2.478749 1.059336 -2.439938 16 1 0 4.122325 -2.916291 -2.428044 17 6 0 3.594331 -0.096944 -0.713524 18 1 0 2.600398 0.243176 -0.420106 19 6 0 4.142352 -1.338816 -0.676202 20 1 0 3.689894 -2.271452 -0.342860 21 6 0 5.582601 -1.218991 -1.044970 22 6 0 4.665161 0.864562 -1.117291 23 8 0 5.865062 0.141867 -1.289450 24 8 0 6.505674 -2.003605 -1.178254 25 8 0 4.715681 2.065926 -1.317645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441534 0.000000 3 C 2.500886 2.670012 0.000000 4 C 1.589542 2.504471 1.440339 0.000000 5 H 1.124925 2.127178 3.293408 2.154199 0.000000 6 H 1.119598 2.130020 3.156849 2.243279 1.810395 7 H 2.164466 3.043247 2.116193 1.125049 2.168295 8 H 2.220975 3.369345 2.140506 1.117959 2.737417 9 C 2.470396 1.434579 2.495566 2.836379 2.938804 10 H 3.438401 2.136792 3.370267 3.911019 3.914121 11 H 2.765726 2.109954 3.018123 3.057043 2.802656 12 C 2.991196 2.482388 1.433526 2.478677 3.653235 13 H 3.841189 3.113645 2.113063 3.397371 4.632017 14 H 3.679795 3.297460 2.123265 2.978317 4.083055 15 H 3.360062 3.567221 1.096143 2.211457 4.233379 16 H 2.221691 1.094521 3.554041 3.463573 2.872953 17 C 3.335399 3.222539 2.627671 3.220676 4.457158 18 H 3.438267 3.756208 2.663937 3.014193 4.494300 19 C 3.078336 2.654209 3.286937 3.603932 4.155653 20 H 2.894452 2.701576 3.860938 3.775377 3.848746 21 C 4.067158 3.138121 3.958275 4.602744 5.075431 22 C 4.391062 3.925932 3.015002 4.094786 5.484503 23 O 4.750108 3.887610 3.825434 4.842885 5.798767 24 O 4.746906 3.612560 4.950652 5.518855 5.625518 25 O 5.282222 4.892220 3.417446 4.674373 6.332953 6 7 8 9 10 6 H 0.000000 7 H 3.001240 0.000000 8 H 2.372042 1.818268 0.000000 9 C 3.404971 3.077105 3.904779 0.000000 10 H 4.246985 4.187221 4.948514 1.118974 0.000000 11 H 3.836616 2.878356 4.166398 1.125755 1.819749 12 C 3.859725 2.800324 3.440021 1.577819 2.210080 13 H 4.555389 3.866032 4.224206 2.236177 2.371407 14 H 4.668165 2.880350 3.952736 2.147782 2.706023 15 H 3.766134 2.955098 2.438945 3.455586 4.183902 16 H 2.458386 4.098652 4.181727 2.195243 2.418473 17 C 3.179095 4.309535 3.315375 3.761939 4.191473 18 H 3.160831 4.108533 2.750982 4.356610 4.975978 19 C 2.800489 4.646584 3.871936 3.497261 3.763749 20 H 2.299945 4.779779 3.937815 3.881364 4.229756 21 C 4.042185 5.532568 5.088723 3.555913 3.363716 22 C 4.486911 5.049555 4.378622 3.975659 4.117465 23 O 4.880577 5.741881 5.320357 3.879636 3.651532 24 O 4.743968 6.359068 6.096248 3.979677 3.500032 25 O 5.470685 5.520987 4.904549 4.693442 4.824555 11 12 13 14 15 11 H 0.000000 12 C 2.161770 0.000000 13 H 3.019393 1.123143 0.000000 14 H 2.183316 1.124959 1.813961 0.000000 15 H 4.072016 2.197643 2.414087 2.832893 0.000000 16 H 2.953396 3.315942 3.679576 4.209803 4.301988 17 C 4.742790 3.282763 3.157982 4.350632 2.358392 18 H 5.198456 3.715335 3.773647 4.670415 2.181889 19 C 4.521358 3.608074 3.551465 4.728760 3.410201 20 H 4.777775 4.278341 4.425312 5.358981 4.118101 21 C 4.667137 3.760803 3.347159 4.837847 4.095193 22 C 5.014539 3.213245 2.592071 4.191402 2.562758 23 O 4.989488 3.555741 2.789703 4.543577 3.692220 24 O 5.021604 4.516898 4.093828 5.513273 5.214364 25 O 5.639799 3.600057 2.830564 4.360874 2.697523 16 17 18 19 20 16 H 0.000000 17 C 3.341718 0.000000 18 H 4.041078 1.090723 0.000000 19 C 2.357494 1.357927 2.223939 0.000000 20 H 2.225041 2.207942 2.741590 1.088873 0.000000 21 C 2.631754 2.306960 3.379633 1.491531 2.276614 22 C 4.038266 1.494723 2.266149 2.307111 3.374236 23 O 3.699441 2.354770 3.379949 2.352919 3.384006 24 O 2.841711 3.511019 4.568807 2.505852 2.949278 25 O 5.138827 2.510058 2.932987 3.511755 4.562377 21 22 23 24 25 21 C 0.000000 22 C 2.277744 0.000000 23 O 1.411201 1.411272 0.000000 24 O 1.218790 3.408459 2.241830 0.000000 25 O 3.408310 1.219004 2.241400 4.447987 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.273309 0.802552 -0.879178 2 6 0 -1.403419 1.357520 0.127461 3 6 0 -1.405690 -1.312480 0.134877 4 6 0 -2.454048 -0.764965 -0.687163 5 1 0 -3.319309 1.205436 -0.784197 6 1 0 -1.915617 1.033885 -1.914572 7 1 0 -3.451749 -0.872306 -0.178433 8 1 0 -2.518411 -1.249523 -1.692595 9 6 0 -1.453703 0.807096 1.451290 10 1 0 -0.739044 1.299646 2.157520 11 1 0 -2.492023 0.900418 1.876149 12 6 0 -1.161417 -0.743234 1.427659 13 1 0 -0.111271 -0.953393 1.766003 14 1 0 -1.859050 -1.163281 2.203805 15 1 0 -0.781409 -2.136975 -0.228456 16 1 0 -0.697837 2.162327 -0.101483 17 6 0 0.711470 -0.634865 -1.266239 18 1 0 0.217351 -1.297926 -1.977488 19 6 0 0.783228 0.720820 -1.235628 20 1 0 0.348134 1.440091 -1.927717 21 6 0 1.713696 1.109038 -0.136455 22 6 0 1.589321 -1.164915 -0.178755 23 8 0 2.196437 -0.069404 0.471595 24 8 0 2.112193 2.165819 0.321652 25 8 0 1.871802 -2.274890 0.238533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1607326 0.7318902 0.5983365 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.1035582624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 0.022022 -0.006034 0.005410 Ang= 2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.611110084458E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9999 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 -0.003664480 0.002299195 -0.000606057 2 6 0.000888533 -0.006897710 0.005030159 3 6 -0.008480667 0.004000940 0.008493310 4 6 -0.000196368 -0.003294411 0.000976411 5 1 -0.000093075 0.000410264 -0.000310507 6 1 -0.000306921 0.000372355 -0.000078666 7 1 0.000026925 -0.000359802 0.000136389 8 1 0.000457939 -0.000056613 0.000235732 9 6 0.003539444 0.003033989 -0.005643362 10 1 0.000047229 0.000243647 0.000143931 11 1 0.000117147 0.000484543 -0.000290628 12 6 0.007332203 -0.000439368 -0.006554284 13 1 0.000541454 -0.000005539 -0.000871407 14 1 0.000055312 -0.000440723 -0.000514809 15 1 -0.000148086 0.000662314 -0.000488534 16 1 -0.000081171 -0.000509229 0.001125275 17 6 -0.000688822 0.007121437 -0.001113177 18 1 0.000396981 -0.001529627 -0.000155960 19 6 -0.000162203 -0.002032992 -0.000360291 20 1 0.001047837 -0.001302942 -0.000165032 21 6 -0.001006217 0.000637822 -0.000497873 22 6 0.000815510 -0.002485977 0.001834026 23 8 -0.000295233 0.000185959 -0.000844824 24 8 -0.000166159 0.000435948 0.000411166 25 8 0.000022890 -0.000533477 0.000109013 ------------------------------------------------------------------- Cartesian Forces: Max 0.008493310 RMS 0.002570875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011446176 RMS 0.001220050 Search for a saddle point. Step number 55 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01002 0.00038 0.00217 0.00225 0.00411 Eigenvalues --- 0.00751 0.01114 0.01270 0.01392 0.01934 Eigenvalues --- 0.02097 0.02678 0.02918 0.02953 0.03412 Eigenvalues --- 0.03462 0.03612 0.03658 0.03708 0.03839 Eigenvalues --- 0.03901 0.04003 0.04100 0.04278 0.04681 Eigenvalues --- 0.05082 0.05120 0.05525 0.05593 0.06342 Eigenvalues --- 0.06863 0.06976 0.07234 0.08109 0.08344 Eigenvalues --- 0.08994 0.09374 0.10961 0.11598 0.14437 Eigenvalues --- 0.17238 0.18879 0.21633 0.26981 0.30822 Eigenvalues --- 0.31228 0.32040 0.32201 0.32300 0.32594 Eigenvalues --- 0.32746 0.33409 0.33644 0.33696 0.34392 Eigenvalues --- 0.34438 0.35873 0.39521 0.40130 0.41082 Eigenvalues --- 0.45043 0.46604 0.54966 0.57006 0.64131 Eigenvalues --- 1.07863 1.17702 1.43387 1.48314 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D49 1 0.50691 0.50116 -0.20878 -0.19438 -0.18360 D5 D50 D40 D41 D23 1 -0.17590 -0.17583 0.17510 0.17497 0.17450 RFO step: Lambda0=2.579918161D-04 Lambda=-1.45046759D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03963725 RMS(Int)= 0.00084044 Iteration 2 RMS(Cart)= 0.00102563 RMS(Int)= 0.00026784 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00026784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72410 0.00381 0.00000 0.00202 0.00195 2.72606 R2 3.00380 -0.00104 0.00000 -0.00106 -0.00102 3.00278 R3 2.12580 -0.00001 0.00000 -0.00053 -0.00053 2.12527 R4 2.11573 -0.00012 0.00000 0.00011 0.00011 2.11584 R5 2.71096 0.00802 0.00000 0.01298 0.01284 2.72380 R6 2.06835 0.00084 0.00000 0.00016 0.00016 2.06851 R7 5.01573 -0.00046 0.00000 0.05770 0.05770 5.07343 R8 2.72185 0.00209 0.00000 -0.00210 -0.00202 2.71982 R9 2.70897 0.01145 0.00000 0.02143 0.02144 2.73041 R10 2.07141 0.00025 0.00000 -0.00129 -0.00129 2.07012 R11 4.96558 0.00011 0.00000 0.08177 0.08183 5.04741 R12 2.12603 -0.00010 0.00000 0.00026 0.00026 2.12629 R13 2.11264 -0.00016 0.00000 0.00013 0.00013 2.11277 R14 2.11455 0.00000 0.00000 -0.00046 -0.00046 2.11409 R15 2.12737 0.00005 0.00000 -0.00103 -0.00103 2.12633 R16 2.98165 0.00061 0.00000 0.00643 0.00628 2.98793 R17 2.12243 0.00019 0.00000 -0.00202 -0.00202 2.12041 R18 2.12586 0.00033 0.00000 -0.00091 -0.00091 2.12496 R19 2.06117 -0.00088 0.00000 -0.00220 -0.00220 2.05897 R20 2.56611 0.00314 0.00000 0.00357 0.00362 2.56973 R21 2.82462 -0.00162 0.00000 -0.00208 -0.00212 2.82249 R22 2.05767 0.00063 0.00000 0.00161 0.00161 2.05929 R23 2.81859 -0.00093 0.00000 0.00001 -0.00001 2.81857 R24 2.66678 -0.00028 0.00000 -0.00171 -0.00163 2.66516 R25 2.30318 -0.00045 0.00000 -0.00029 -0.00029 2.30289 R26 2.66692 -0.00051 0.00000 -0.00238 -0.00231 2.66461 R27 2.30358 -0.00054 0.00000 -0.00033 -0.00033 2.30326 A1 1.94326 0.00118 0.00000 0.01394 0.01273 1.95599 A2 1.94364 -0.00009 0.00000 -0.00103 -0.00065 1.94300 A3 1.95353 -0.00014 0.00000 -0.00283 -0.00253 1.95100 A4 1.81033 -0.00030 0.00000 -0.00224 -0.00194 1.80840 A5 1.93029 -0.00099 0.00000 -0.01320 -0.01273 1.91755 A6 1.87669 0.00028 0.00000 0.00500 0.00479 1.88148 A7 2.06637 -0.00041 0.00000 -0.00175 -0.00196 2.06441 A8 2.12472 0.00015 0.00000 -0.00412 -0.00380 2.12092 A9 1.61698 -0.00066 0.00000 0.02585 0.02568 1.64266 A10 2.09179 0.00025 0.00000 0.00533 0.00498 2.09677 A11 1.99407 0.00020 0.00000 -0.03021 -0.03009 1.96398 A12 1.09041 0.00036 0.00000 -0.01859 -0.01832 1.07208 A13 2.08033 -0.00065 0.00000 -0.00546 -0.00587 2.07447 A14 2.10747 0.00068 0.00000 0.00995 0.00989 2.11736 A15 1.75595 -0.00053 0.00000 -0.00442 -0.00419 1.75176 A16 2.09504 -0.00003 0.00000 -0.00492 -0.00459 2.09045 A17 1.81437 0.00028 0.00000 0.01786 0.01765 1.83202 A18 1.11336 0.00047 0.00000 -0.02659 -0.02637 1.08699 A19 1.94018 0.00093 0.00000 0.01284 0.01180 1.95199 A20 1.82301 -0.00057 0.00000 -0.00806 -0.00772 1.81529 A21 1.90216 -0.00032 0.00000 -0.00142 -0.00110 1.90106 A22 1.92957 -0.00004 0.00000 -0.00102 -0.00086 1.92871 A23 1.97189 -0.00032 0.00000 -0.00460 -0.00420 1.96769 A24 1.89047 0.00028 0.00000 0.00180 0.00163 1.89211 A25 1.97267 0.00045 0.00000 -0.00634 -0.00586 1.96681 A26 1.92707 -0.00004 0.00000 0.00008 0.00037 1.92744 A27 1.93551 -0.00004 0.00000 0.01413 0.01271 1.94823 A28 1.89061 0.00000 0.00000 0.00262 0.00239 1.89299 A29 1.90038 -0.00016 0.00000 -0.00131 -0.00080 1.89958 A30 1.83171 -0.00027 0.00000 -0.00963 -0.00923 1.82249 A31 1.95209 -0.00058 0.00000 0.00881 0.00751 1.95959 A32 1.93552 0.00039 0.00000 0.00335 0.00369 1.93921 A33 1.94792 0.00073 0.00000 -0.00313 -0.00273 1.94520 A34 1.93109 0.00000 0.00000 -0.01016 -0.00969 1.92140 A35 1.81488 -0.00032 0.00000 -0.00319 -0.00284 1.81205 A36 1.87772 -0.00025 0.00000 0.00356 0.00334 1.88106 A37 1.39584 -0.00014 0.00000 -0.00019 -0.00047 1.39536 A38 1.86294 -0.00017 0.00000 -0.02289 -0.02307 1.83988 A39 1.56461 0.00098 0.00000 0.01620 0.01622 1.58083 A40 2.27253 -0.00071 0.00000 -0.01536 -0.01549 2.25704 A41 2.12341 0.00131 0.00000 0.01922 0.01926 2.14266 A42 1.88241 -0.00063 0.00000 -0.00257 -0.00256 1.87985 A43 1.77984 0.00088 0.00000 0.02228 0.02213 1.80197 A44 1.40886 -0.00048 0.00000 -0.01955 -0.01972 1.38914 A45 1.64390 -0.00020 0.00000 -0.01273 -0.01261 1.63129 A46 2.24469 0.00057 0.00000 0.01653 0.01662 2.26131 A47 1.88539 -0.00044 0.00000 -0.00061 -0.00060 1.88478 A48 2.14807 -0.00013 0.00000 -0.01480 -0.01497 2.13310 A49 1.88976 0.00027 0.00000 0.00139 0.00131 1.89106 A50 2.35555 0.00001 0.00000 -0.00044 -0.00041 2.35513 A51 2.03785 -0.00028 0.00000 -0.00089 -0.00086 2.03699 A52 1.88878 0.00076 0.00000 0.00375 0.00365 1.89243 A53 2.35752 -0.00033 0.00000 -0.00277 -0.00272 2.35480 A54 2.03688 -0.00042 0.00000 -0.00098 -0.00093 2.03595 A55 1.87812 0.00006 0.00000 -0.00153 -0.00151 1.87660 D1 -0.61999 -0.00029 0.00000 -0.03931 -0.03922 -0.65921 D2 2.49501 -0.00069 0.00000 -0.06262 -0.06270 2.43231 D3 1.46565 -0.00062 0.00000 -0.05922 -0.05918 1.40647 D4 1.39124 0.00002 0.00000 -0.03412 -0.03412 1.35712 D5 -1.77695 -0.00038 0.00000 -0.05743 -0.05760 -1.83454 D6 -2.80630 -0.00031 0.00000 -0.05403 -0.05408 -2.86039 D7 -2.79055 0.00022 0.00000 -0.03040 -0.03018 -2.82073 D8 0.32446 -0.00018 0.00000 -0.05371 -0.05366 0.27079 D9 -0.70490 -0.00011 0.00000 -0.05031 -0.05015 -0.75505 D10 -0.32617 0.00022 0.00000 0.07263 0.07290 -0.25327 D11 1.75510 0.00032 0.00000 0.07326 0.07333 1.82843 D12 -2.51074 0.00021 0.00000 0.07062 0.07084 -2.43989 D13 -2.41826 -0.00010 0.00000 0.06812 0.06834 -2.34992 D14 -0.33699 0.00000 0.00000 0.06875 0.06876 -0.26822 D15 1.68036 -0.00011 0.00000 0.06611 0.06627 1.74664 D16 1.85742 0.00017 0.00000 0.06940 0.06942 1.92685 D17 -2.34449 0.00027 0.00000 0.07002 0.06985 -2.27464 D18 -0.32714 0.00015 0.00000 0.06739 0.06736 -0.25978 D19 3.13602 -0.00051 0.00000 -0.04443 -0.04475 3.09127 D20 -1.02640 -0.00021 0.00000 -0.04541 -0.04548 -1.07188 D21 0.99634 -0.00059 0.00000 -0.04870 -0.04896 0.94738 D22 0.02050 -0.00011 0.00000 -0.02142 -0.02147 -0.00097 D23 2.14126 0.00018 0.00000 -0.02240 -0.02220 2.11906 D24 -2.11918 -0.00020 0.00000 -0.02569 -0.02567 -2.14486 D25 1.25938 0.00048 0.00000 -0.05564 -0.05563 1.20376 D26 -2.90304 0.00077 0.00000 -0.05662 -0.05636 -2.95940 D27 -0.88030 0.00040 0.00000 -0.05991 -0.05983 -0.94013 D28 -1.10194 0.00074 0.00000 0.00681 0.00707 -1.09487 D29 1.12709 0.00122 0.00000 0.02000 0.02020 1.14729 D30 -3.01190 0.00112 0.00000 0.00724 0.00767 -3.00423 D31 1.04280 -0.00004 0.00000 0.00897 0.00850 1.05130 D32 -3.01136 0.00044 0.00000 0.02217 0.02163 -2.98973 D33 -0.86716 0.00034 0.00000 0.00940 0.00910 -0.85807 D34 3.00430 0.00028 0.00000 0.02151 0.02170 3.02599 D35 -1.04986 0.00075 0.00000 0.03470 0.03482 -1.01504 D36 1.09434 0.00065 0.00000 0.02194 0.02230 1.11663 D37 0.94304 -0.00027 0.00000 -0.03335 -0.03352 0.90952 D38 -1.07333 -0.00011 0.00000 -0.03054 -0.03059 -1.10392 D39 3.08799 -0.00021 0.00000 -0.02891 -0.02914 3.05885 D40 -2.17054 -0.00017 0.00000 -0.01571 -0.01565 -2.18619 D41 2.09627 -0.00001 0.00000 -0.01290 -0.01272 2.08355 D42 -0.02559 -0.00012 0.00000 -0.01127 -0.01127 -0.03686 D43 -1.02374 0.00003 0.00000 -0.04984 -0.04971 -1.07345 D44 -3.04011 0.00019 0.00000 -0.04703 -0.04678 -3.08689 D45 1.12121 0.00008 0.00000 -0.04539 -0.04533 1.07588 D46 -0.57200 0.00034 0.00000 -0.05174 -0.05162 -0.62362 D47 -2.73675 0.00048 0.00000 -0.04744 -0.04724 -2.78399 D48 1.45311 0.00004 0.00000 -0.05213 -0.05215 1.40096 D49 2.54179 0.00026 0.00000 -0.06901 -0.06897 2.47282 D50 0.37704 0.00039 0.00000 -0.06471 -0.06459 0.31245 D51 -1.71629 -0.00004 0.00000 -0.06940 -0.06950 -1.78579 D52 1.36295 -0.00043 0.00000 -0.04747 -0.04747 1.31548 D53 -0.80181 -0.00030 0.00000 -0.04317 -0.04309 -0.84489 D54 -2.89513 -0.00073 0.00000 -0.04786 -0.04800 -2.94313 D55 -1.10031 -0.00038 0.00000 0.01041 0.01010 -1.09021 D56 1.15383 -0.00116 0.00000 -0.00606 -0.00622 1.14761 D57 3.04857 -0.00153 0.00000 -0.00582 -0.00623 3.04234 D58 3.02023 0.00046 0.00000 0.01130 0.01142 3.03166 D59 -1.00881 -0.00032 0.00000 -0.00517 -0.00490 -1.01371 D60 0.88593 -0.00069 0.00000 -0.00493 -0.00491 0.88102 D61 0.97980 0.00059 0.00000 0.02515 0.02525 1.00505 D62 -3.04924 -0.00019 0.00000 0.00868 0.00892 -3.04031 D63 -1.15450 -0.00056 0.00000 0.00893 0.00892 -1.14559 D64 -0.37588 0.00071 0.00000 0.08709 0.08731 -0.28857 D65 1.79135 0.00079 0.00000 0.09034 0.09035 1.88171 D66 -2.48036 0.00033 0.00000 0.08817 0.08838 -2.39198 D67 -2.55695 0.00027 0.00000 0.08640 0.08659 -2.47036 D68 -0.38972 0.00036 0.00000 0.08964 0.08963 -0.30009 D69 1.62175 -0.00010 0.00000 0.08747 0.08766 1.70941 D70 1.70513 0.00048 0.00000 0.08888 0.08887 1.79400 D71 -2.41082 0.00057 0.00000 0.09213 0.09192 -2.31891 D72 -0.39935 0.00011 0.00000 0.08996 0.08995 -0.30941 D73 -0.05165 0.00055 0.00000 0.00755 0.00748 -0.04418 D74 -1.58093 0.00038 0.00000 0.01224 0.01225 -1.56868 D75 1.66724 0.00053 0.00000 0.00163 0.00160 1.66884 D76 1.53536 -0.00001 0.00000 -0.01699 -0.01689 1.51846 D77 0.00608 -0.00018 0.00000 -0.01230 -0.01212 -0.00604 D78 -3.02894 -0.00003 0.00000 -0.02292 -0.02277 -3.05171 D79 -1.71265 -0.00026 0.00000 -0.00142 -0.00145 -1.71411 D80 3.04126 -0.00043 0.00000 0.00327 0.00332 3.04457 D81 0.00624 -0.00028 0.00000 -0.00734 -0.00733 -0.00109 D82 -1.89548 0.00040 0.00000 0.03368 0.03385 -1.86162 D83 1.24465 0.00003 0.00000 0.03243 0.03252 1.27716 D84 3.02678 0.00012 0.00000 0.02631 0.02648 3.05326 D85 -0.11629 -0.00025 0.00000 0.02506 0.02515 -0.09114 D86 -0.01937 0.00048 0.00000 0.01473 0.01471 -0.00465 D87 3.12076 0.00012 0.00000 0.01348 0.01338 3.13414 D88 1.82478 0.00077 0.00000 0.01668 0.01657 1.84135 D89 -1.30807 0.00043 0.00000 0.00881 0.00865 -1.29941 D90 0.00888 -0.00002 0.00000 -0.00242 -0.00240 0.00649 D91 -3.12396 -0.00036 0.00000 -0.01028 -0.01031 -3.13428 D92 -3.03335 0.00007 0.00000 -0.01459 -0.01436 -3.04772 D93 0.11699 -0.00027 0.00000 -0.02245 -0.02228 0.09471 D94 -0.02091 0.00033 0.00000 0.01167 0.01162 -0.00929 D95 3.11375 0.00060 0.00000 0.01790 0.01789 3.13164 D96 0.02462 -0.00048 0.00000 -0.01600 -0.01598 0.00864 D97 -3.11581 -0.00019 0.00000 -0.01501 -0.01492 -3.13073 Item Value Threshold Converged? Maximum Force 0.011446 0.000450 NO RMS Force 0.001220 0.000300 NO Maximum Displacement 0.171774 0.001800 NO RMS Displacement 0.039598 0.001200 NO Predicted change in Energy=-7.365947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.001607 -2.270670 -2.745369 2 6 0 3.413534 -2.345537 -3.031479 3 6 0 2.470855 0.170870 -3.087053 4 6 0 1.422516 -0.808921 -2.975301 5 1 0 1.405899 -2.906308 -3.456651 6 1 0 1.769844 -2.612421 -1.704639 7 1 0 0.854177 -0.890212 -3.942993 8 1 0 0.696578 -0.573846 -2.158145 9 6 0 3.926205 -1.585556 -4.143756 10 1 0 5.036665 -1.670837 -4.249417 11 1 0 3.449708 -1.925496 -5.104736 12 6 0 3.539922 -0.056395 -4.032088 13 1 0 4.445982 0.551932 -3.771238 14 1 0 3.230409 0.219537 -5.077322 15 1 0 2.493443 1.056560 -2.442790 16 1 0 4.095661 -2.922931 -2.399434 17 6 0 3.611710 -0.069581 -0.683985 18 1 0 2.616424 0.261966 -0.389664 19 6 0 4.145294 -1.320146 -0.660625 20 1 0 3.697360 -2.259989 -0.338824 21 6 0 5.582003 -1.215280 -1.047298 22 6 0 4.693535 0.878484 -1.086063 23 8 0 5.878313 0.141887 -1.290934 24 8 0 6.495637 -2.009296 -1.188320 25 8 0 4.760247 2.082214 -1.265317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442567 0.000000 3 C 2.509594 2.687757 0.000000 4 C 1.589001 2.515650 1.439268 0.000000 5 H 1.124645 2.127401 3.277157 2.151977 0.000000 6 H 1.119655 2.129190 3.185779 2.233345 1.813387 7 H 2.157907 3.082067 2.114752 1.125187 2.146059 8 H 2.219718 3.359085 2.136710 1.118030 2.762179 9 C 2.475670 1.441375 2.513901 2.870001 2.927190 10 H 3.439991 2.138492 3.365465 3.927893 3.916290 11 H 2.789760 2.115689 3.069846 3.144955 2.802737 12 C 2.987486 2.501472 1.444869 2.483244 3.606548 13 H 3.872268 3.163625 2.124723 3.409808 4.615246 14 H 3.626168 3.286125 2.130836 2.957143 3.965643 15 H 3.376968 3.573148 1.095459 2.215959 4.232610 16 H 2.220400 1.094606 3.561519 3.456351 2.890122 17 C 3.418556 3.275665 2.670974 3.254124 4.538755 18 H 3.513060 3.796530 2.702849 3.042653 4.572717 19 C 3.137681 2.684744 3.303699 3.610069 4.223500 20 H 2.944003 2.708924 3.868611 3.772470 3.922928 21 C 4.100796 3.149081 3.970045 4.602571 5.109246 22 C 4.462840 3.977104 3.073269 4.137163 5.545528 23 O 4.792146 3.910488 3.851968 4.857495 5.829607 24 O 4.763299 3.606890 4.955520 5.510967 5.644058 25 O 5.361740 4.953579 3.494750 4.735310 6.398355 6 7 8 9 10 6 H 0.000000 7 H 2.968952 0.000000 8 H 2.348053 1.819508 0.000000 9 C 3.413742 3.156131 3.923863 0.000000 10 H 4.246716 4.265732 4.940968 1.118730 0.000000 11 H 3.854150 3.026259 4.253127 1.125208 1.820674 12 C 3.883743 2.813612 3.444419 1.581145 2.212214 13 H 4.630948 3.874319 4.234086 2.231097 2.349098 14 H 4.639852 2.857398 3.946055 2.148032 2.742535 15 H 3.811808 2.954272 2.442943 3.453529 4.143738 16 H 2.447158 4.125741 4.138863 2.204528 2.423977 17 C 3.301551 4.347247 3.305363 3.790396 4.160147 18 H 3.272301 4.130276 2.740788 4.384297 4.948836 19 C 2.898741 4.668001 3.833167 3.500092 3.714425 20 H 2.388510 4.790618 3.893289 3.871012 4.175354 21 C 4.112986 5.553653 5.051020 3.530838 3.280013 22 C 4.595326 5.102059 4.385691 4.001221 4.077202 23 O 4.963556 5.774131 5.302331 3.864373 3.570289 24 O 4.792021 6.377040 6.052286 3.939053 3.407854 25 O 5.583468 5.591301 4.936112 4.736409 4.802775 11 12 13 14 15 11 H 0.000000 12 C 2.156908 0.000000 13 H 2.984699 1.122074 0.000000 14 H 2.156388 1.124478 1.814927 0.000000 15 H 4.110116 2.204462 2.414919 2.860854 0.000000 16 H 2.954791 3.345360 3.752232 4.218394 4.290143 17 C 4.797260 3.348898 3.257825 4.419320 2.368989 18 H 5.264148 3.771134 3.855698 4.727887 2.204956 19 C 4.538768 3.651069 3.642940 4.766010 3.399037 20 H 4.784051 4.303581 4.499867 5.368376 4.107991 21 C 4.638307 3.797641 3.439976 4.881576 4.080179 22 C 5.055605 3.299072 2.716263 4.301755 2.590912 23 O 4.971648 3.608506 2.893375 4.621056 3.690629 24 O 4.962159 4.542806 4.175218 5.545606 5.195260 25 O 5.702665 3.703763 2.952993 4.510139 2.752601 16 17 18 19 20 16 H 0.000000 17 C 3.364310 0.000000 18 H 4.046095 1.089560 0.000000 19 C 2.365341 1.359842 2.216741 0.000000 20 H 2.200966 2.219090 2.744315 1.089727 0.000000 21 C 2.636959 2.307960 3.377780 1.491525 2.268310 22 C 4.066097 1.493600 2.275841 2.305546 3.376498 23 O 3.714799 2.355970 3.386240 2.353336 3.381136 24 O 2.839262 3.511963 4.565607 2.505495 2.935106 25 O 5.174879 2.507450 2.945513 3.509968 4.565397 21 22 23 24 25 21 C 0.000000 22 C 2.274802 0.000000 23 O 1.410341 1.410052 0.000000 24 O 1.218636 3.405481 2.240359 0.000000 25 O 3.405332 1.218831 2.239553 4.444993 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.326402 0.763075 -0.875067 2 6 0 -1.439869 1.350987 0.099313 3 6 0 -1.406932 -1.336133 0.147655 4 6 0 -2.444059 -0.812038 -0.701572 5 1 0 -3.382581 1.124166 -0.737498 6 1 0 -2.014444 1.008320 -1.922045 7 1 0 -3.453750 -0.959150 -0.227308 8 1 0 -2.456284 -1.288295 -1.713018 9 6 0 -1.449347 0.820128 1.439336 10 1 0 -0.692148 1.308579 2.102377 11 1 0 -2.465692 0.947356 1.905112 12 6 0 -1.204501 -0.741914 1.449028 13 1 0 -0.178089 -0.968698 1.841580 14 1 0 -1.950856 -1.126204 2.197177 15 1 0 -0.746993 -2.142307 -0.190862 16 1 0 -0.739797 2.147785 -0.171195 17 6 0 0.757535 -0.659891 -1.263684 18 1 0 0.272033 -1.332114 -1.970469 19 6 0 0.788219 0.699530 -1.249418 20 1 0 0.339754 1.411219 -1.942153 21 6 0 1.691966 1.128328 -0.143063 22 6 0 1.644505 -1.145877 -0.164620 23 8 0 2.199365 -0.026127 0.488476 24 8 0 2.059375 2.201993 0.301153 25 8 0 1.966528 -2.241844 0.260478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1548501 0.7201870 0.5905755 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5958726078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.006621 0.001585 -0.008569 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.674192697539E-02 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9999 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 -0.000075395 0.000767212 0.000499768 2 6 -0.000916153 0.000410435 -0.000619865 3 6 0.000963099 -0.000720446 -0.000384900 4 6 0.000433462 -0.000786933 -0.000148481 5 1 0.000092331 0.000155164 -0.000177923 6 1 -0.000133653 -0.000302745 -0.000079548 7 1 -0.000177805 0.000059787 0.000081230 8 1 0.000105671 -0.000022758 0.000128138 9 6 0.000092897 0.000108335 -0.000046168 10 1 -0.000001917 0.000039478 0.000017970 11 1 0.000215566 -0.000245881 -0.000095500 12 6 -0.000109619 0.000174653 0.000986632 13 1 -0.000075273 0.000166289 -0.000241618 14 1 -0.000281662 -0.000031062 0.000036141 15 1 -0.000006301 -0.000041352 0.000028307 16 1 0.000031901 0.000102274 0.000396575 17 6 0.001272457 -0.000518793 -0.000070211 18 1 0.000185088 0.000318302 -0.000308764 19 6 -0.000589643 0.000290205 0.000130029 20 1 -0.000200129 0.000067752 -0.000229766 21 6 -0.000024018 0.000313775 -0.000033973 22 6 -0.000551976 -0.000402105 0.000300755 23 8 -0.000034516 0.000230813 -0.000265624 24 8 -0.000079089 0.000032495 0.000069761 25 8 -0.000135323 -0.000164893 0.000027035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272457 RMS 0.000363719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000985871 RMS 0.000183584 Search for a saddle point. Step number 56 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 42 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01123 0.00045 0.00158 0.00220 0.00406 Eigenvalues --- 0.00724 0.01068 0.01272 0.01390 0.01931 Eigenvalues --- 0.02094 0.02674 0.02912 0.02971 0.03415 Eigenvalues --- 0.03477 0.03616 0.03660 0.03704 0.03841 Eigenvalues --- 0.03898 0.04016 0.04087 0.04277 0.04702 Eigenvalues --- 0.05077 0.05118 0.05531 0.05581 0.06350 Eigenvalues --- 0.06862 0.06976 0.07233 0.08106 0.08318 Eigenvalues --- 0.09012 0.09397 0.10985 0.11652 0.14520 Eigenvalues --- 0.17345 0.18900 0.21632 0.26978 0.30863 Eigenvalues --- 0.31313 0.32058 0.32202 0.32300 0.32594 Eigenvalues --- 0.32746 0.33415 0.33647 0.33697 0.34400 Eigenvalues --- 0.34449 0.35971 0.39641 0.40215 0.41101 Eigenvalues --- 0.45222 0.46646 0.55131 0.56966 0.64157 Eigenvalues --- 1.07827 1.17390 1.43354 1.48024 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D49 1 0.51978 0.49090 -0.21382 -0.19495 -0.18919 D41 D40 D50 D5 A12 1 0.18243 0.18180 -0.18153 -0.17019 -0.16487 RFO step: Lambda0=1.640609658D-07 Lambda=-3.78600248D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05197420 RMS(Int)= 0.00163936 Iteration 2 RMS(Cart)= 0.00194381 RMS(Int)= 0.00040954 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00040954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72606 -0.00031 0.00000 -0.00152 -0.00154 2.72452 R2 3.00278 -0.00096 0.00000 -0.00654 -0.00643 2.99635 R3 2.12527 -0.00002 0.00000 0.00101 0.00101 2.12628 R4 2.11584 0.00005 0.00000 -0.00058 -0.00058 2.11526 R5 2.72380 -0.00004 0.00000 -0.00409 -0.00404 2.71976 R6 2.06851 0.00019 0.00000 0.00251 0.00251 2.07102 R7 5.07343 -0.00013 0.00000 -0.01293 -0.01299 5.06045 R8 2.71982 0.00001 0.00000 0.00226 0.00241 2.72223 R9 2.73041 -0.00089 0.00000 -0.01108 -0.01122 2.71919 R10 2.07012 -0.00002 0.00000 0.00124 0.00124 2.07136 R11 5.04741 -0.00033 0.00000 -0.06691 -0.06685 4.98056 R12 2.12629 0.00002 0.00000 0.00009 0.00009 2.12639 R13 2.11277 0.00002 0.00000 0.00173 0.00173 2.11451 R14 2.11409 -0.00001 0.00000 0.00139 0.00139 2.11549 R15 2.12633 0.00006 0.00000 0.00004 0.00004 2.12638 R16 2.98793 -0.00015 0.00000 0.00150 0.00132 2.98925 R17 2.12041 -0.00003 0.00000 -0.00164 -0.00164 2.11877 R18 2.12496 0.00004 0.00000 0.00182 0.00182 2.12678 R19 2.05897 -0.00016 0.00000 0.00030 0.00030 2.05927 R20 2.56973 -0.00099 0.00000 -0.00523 -0.00531 2.56442 R21 2.82249 -0.00085 0.00000 -0.00400 -0.00403 2.81846 R22 2.05929 -0.00004 0.00000 -0.00097 -0.00097 2.05832 R23 2.81857 0.00006 0.00000 -0.00139 -0.00142 2.81716 R24 2.66516 0.00001 0.00000 0.00092 0.00099 2.66615 R25 2.30289 -0.00009 0.00000 0.00014 0.00014 2.30303 R26 2.66461 -0.00024 0.00000 -0.00011 -0.00003 2.66458 R27 2.30326 -0.00017 0.00000 0.00007 0.00007 2.30333 A1 1.95599 -0.00018 0.00000 0.00065 -0.00145 1.95454 A2 1.94300 0.00000 0.00000 -0.00801 -0.00761 1.93539 A3 1.95100 0.00006 0.00000 0.00314 0.00386 1.95486 A4 1.80840 0.00002 0.00000 0.00362 0.00423 1.81263 A5 1.91755 0.00015 0.00000 0.00077 0.00150 1.91905 A6 1.88148 -0.00004 0.00000 -0.00024 -0.00056 1.88093 A7 2.06441 0.00025 0.00000 0.01148 0.01098 2.07539 A8 2.12092 -0.00021 0.00000 -0.00930 -0.00886 2.11206 A9 1.64266 -0.00005 0.00000 0.02172 0.02176 1.66442 A10 2.09677 -0.00004 0.00000 -0.00220 -0.00216 2.09461 A11 1.96398 -0.00003 0.00000 -0.02245 -0.02253 1.94145 A12 1.07208 -0.00009 0.00000 -0.00792 -0.00769 1.06440 A13 2.07447 0.00016 0.00000 0.00805 0.00740 2.08186 A14 2.11736 -0.00009 0.00000 -0.00502 -0.00462 2.11274 A15 1.75176 -0.00006 0.00000 -0.02057 -0.02075 1.73101 A16 2.09045 -0.00007 0.00000 -0.00165 -0.00193 2.08852 A17 1.83202 0.00014 0.00000 0.03455 0.03463 1.86664 A18 1.08699 -0.00010 0.00000 0.01230 0.01246 1.09945 A19 1.95199 0.00009 0.00000 0.00689 0.00508 1.95707 A20 1.81529 0.00004 0.00000 0.00382 0.00407 1.81936 A21 1.90106 -0.00010 0.00000 0.00168 0.00259 1.90364 A22 1.92871 -0.00002 0.00000 0.00063 0.00111 1.92981 A23 1.96769 -0.00002 0.00000 -0.00716 -0.00673 1.96095 A24 1.89211 0.00000 0.00000 -0.00531 -0.00559 1.88652 A25 1.96681 0.00020 0.00000 -0.00496 -0.00444 1.96237 A26 1.92744 -0.00011 0.00000 0.00024 0.00072 1.92816 A27 1.94823 -0.00026 0.00000 0.00420 0.00226 1.95048 A28 1.89299 -0.00011 0.00000 -0.00530 -0.00560 1.88739 A29 1.89958 0.00001 0.00000 0.00134 0.00210 1.90168 A30 1.82249 0.00027 0.00000 0.00498 0.00546 1.82795 A31 1.95959 -0.00004 0.00000 0.00520 0.00307 1.96266 A32 1.93921 -0.00001 0.00000 0.00593 0.00661 1.94582 A33 1.94520 -0.00010 0.00000 -0.01088 -0.01040 1.93479 A34 1.92140 0.00017 0.00000 -0.00283 -0.00225 1.91915 A35 1.81205 0.00000 0.00000 0.00063 0.00138 1.81343 A36 1.88106 -0.00001 0.00000 0.00132 0.00101 1.88208 A37 1.39536 -0.00001 0.00000 -0.00513 -0.00502 1.39034 A38 1.83988 -0.00011 0.00000 0.00450 0.00422 1.84410 A39 1.58083 -0.00011 0.00000 -0.00260 -0.00249 1.57834 A40 2.25704 0.00001 0.00000 0.01338 0.01324 2.27028 A41 2.14266 -0.00036 0.00000 -0.01709 -0.01703 2.12563 A42 1.87985 0.00036 0.00000 0.00377 0.00384 1.88369 A43 1.80197 0.00007 0.00000 -0.00292 -0.00332 1.79865 A44 1.38914 -0.00009 0.00000 0.00244 0.00260 1.39174 A45 1.63129 0.00003 0.00000 -0.00981 -0.00962 1.62168 A46 2.26131 0.00001 0.00000 -0.00703 -0.00717 2.25414 A47 1.88478 -0.00019 0.00000 -0.00247 -0.00245 1.88234 A48 2.13310 0.00019 0.00000 0.01053 0.01059 2.14369 A49 1.89106 0.00004 0.00000 0.00182 0.00175 1.89281 A50 2.35513 -0.00007 0.00000 -0.00151 -0.00147 2.35366 A51 2.03699 0.00003 0.00000 -0.00031 -0.00028 2.03671 A52 1.89243 0.00017 0.00000 -0.00049 -0.00057 1.89186 A53 2.35480 -0.00023 0.00000 -0.00118 -0.00114 2.35367 A54 2.03595 0.00005 0.00000 0.00167 0.00171 2.03766 A55 1.87660 -0.00038 0.00000 -0.00257 -0.00254 1.87406 D1 -0.65921 -0.00001 0.00000 -0.06556 -0.06538 -0.72458 D2 2.43231 -0.00007 0.00000 -0.06624 -0.06634 2.36597 D3 1.40647 0.00001 0.00000 -0.07399 -0.07382 1.33264 D4 1.35712 -0.00010 0.00000 -0.06573 -0.06582 1.29129 D5 -1.83454 -0.00016 0.00000 -0.06641 -0.06679 -1.90134 D6 -2.86039 -0.00008 0.00000 -0.07416 -0.07427 -2.93466 D7 -2.82073 -0.00011 0.00000 -0.06944 -0.06918 -2.88991 D8 0.27079 -0.00017 0.00000 -0.07013 -0.07015 0.20065 D9 -0.75505 -0.00009 0.00000 -0.07787 -0.07763 -0.83268 D10 -0.25327 -0.00001 0.00000 0.10629 0.10618 -0.14709 D11 1.82843 0.00004 0.00000 0.11285 0.11260 1.94103 D12 -2.43989 0.00002 0.00000 0.10941 0.10937 -2.33053 D13 -2.34992 0.00007 0.00000 0.11333 0.11346 -2.23647 D14 -0.26822 0.00013 0.00000 0.11989 0.11987 -0.14835 D15 1.74664 0.00010 0.00000 0.11645 0.11664 1.86328 D16 1.92685 0.00004 0.00000 0.11142 0.11127 2.03812 D17 -2.27464 0.00010 0.00000 0.11798 0.11768 -2.15696 D18 -0.25978 0.00008 0.00000 0.11454 0.11445 -0.14532 D19 3.09127 -0.00001 0.00000 -0.04719 -0.04768 3.04359 D20 -1.07188 -0.00009 0.00000 -0.05727 -0.05741 -1.12929 D21 0.94738 0.00002 0.00000 -0.04844 -0.04883 0.89855 D22 -0.00097 0.00005 0.00000 -0.04629 -0.04651 -0.04749 D23 2.11906 -0.00003 0.00000 -0.05637 -0.05624 2.06282 D24 -2.14486 0.00009 0.00000 -0.04754 -0.04767 -2.19253 D25 1.20376 -0.00007 0.00000 -0.06649 -0.06643 1.13733 D26 -2.95940 -0.00015 0.00000 -0.07657 -0.07616 -3.03555 D27 -0.94013 -0.00004 0.00000 -0.06774 -0.06758 -1.00771 D28 -1.09487 -0.00019 0.00000 -0.01689 -0.01627 -1.11113 D29 1.14729 -0.00020 0.00000 -0.02360 -0.02308 1.12421 D30 -3.00423 0.00000 0.00000 -0.01123 -0.01070 -3.01493 D31 1.05130 0.00006 0.00000 -0.00002 -0.00032 1.05097 D32 -2.98973 0.00005 0.00000 -0.00673 -0.00714 -2.99687 D33 -0.85807 0.00024 0.00000 0.00564 0.00525 -0.85282 D34 3.02599 0.00000 0.00000 0.00502 0.00522 3.03121 D35 -1.01504 -0.00001 0.00000 -0.00170 -0.00160 -1.01663 D36 1.11663 0.00018 0.00000 0.01067 0.01079 1.12742 D37 0.90952 0.00012 0.00000 -0.04526 -0.04588 0.86364 D38 -1.10392 0.00002 0.00000 -0.05453 -0.05470 -1.15862 D39 3.05885 0.00005 0.00000 -0.04317 -0.04368 3.01518 D40 -2.18619 0.00007 0.00000 -0.07989 -0.08021 -2.26640 D41 2.08355 -0.00004 0.00000 -0.08916 -0.08903 1.99452 D42 -0.03686 -0.00001 0.00000 -0.07780 -0.07801 -0.11487 D43 -1.07345 -0.00007 0.00000 -0.07707 -0.07733 -1.15078 D44 -3.08689 -0.00018 0.00000 -0.08633 -0.08615 3.11014 D45 1.07588 -0.00015 0.00000 -0.07497 -0.07513 1.00075 D46 -0.62362 0.00005 0.00000 -0.06735 -0.06738 -0.69099 D47 -2.78399 -0.00013 0.00000 -0.07194 -0.07172 -2.85570 D48 1.40096 -0.00005 0.00000 -0.07030 -0.07043 1.33053 D49 2.47282 0.00010 0.00000 -0.03337 -0.03361 2.43921 D50 0.31245 -0.00008 0.00000 -0.03795 -0.03795 0.27450 D51 -1.78579 0.00001 0.00000 -0.03631 -0.03666 -1.82244 D52 1.31548 0.00015 0.00000 -0.06501 -0.06513 1.25035 D53 -0.84489 -0.00003 0.00000 -0.06959 -0.06947 -0.91436 D54 -2.94313 0.00006 0.00000 -0.06795 -0.06818 -3.01131 D55 -1.09021 -0.00006 0.00000 -0.01276 -0.01330 -1.10350 D56 1.14761 -0.00005 0.00000 -0.00001 -0.00065 1.14696 D57 3.04234 0.00028 0.00000 0.00362 0.00305 3.04539 D58 3.03166 -0.00027 0.00000 -0.02634 -0.02589 3.00577 D59 -1.01371 -0.00026 0.00000 -0.01359 -0.01324 -1.02695 D60 0.88102 0.00007 0.00000 -0.00996 -0.00954 0.87148 D61 1.00505 -0.00013 0.00000 -0.00928 -0.00944 0.99561 D62 -3.04031 -0.00012 0.00000 0.00347 0.00320 -3.03711 D63 -1.14559 0.00022 0.00000 0.00710 0.00691 -1.13868 D64 -0.28857 0.00009 0.00000 0.11090 0.11090 -0.17766 D65 1.88171 0.00017 0.00000 0.12026 0.12005 2.00176 D66 -2.39198 0.00023 0.00000 0.12085 0.12094 -2.27104 D67 -2.47036 0.00001 0.00000 0.11337 0.11351 -2.35685 D68 -0.30009 0.00009 0.00000 0.12272 0.12266 -0.17743 D69 1.70941 0.00015 0.00000 0.12332 0.12354 1.83296 D70 1.79400 -0.00001 0.00000 0.11635 0.11624 1.91025 D71 -2.31891 0.00007 0.00000 0.12570 0.12539 -2.19352 D72 -0.30941 0.00013 0.00000 0.12630 0.12628 -0.18313 D73 -0.04418 0.00001 0.00000 0.01530 0.01524 -0.02894 D74 -1.56868 0.00007 0.00000 0.01587 0.01593 -1.55275 D75 1.66884 0.00001 0.00000 0.00285 0.00290 1.67174 D76 1.51846 -0.00009 0.00000 0.01581 0.01566 1.53412 D77 -0.00604 -0.00003 0.00000 0.01638 0.01635 0.01031 D78 -3.05171 -0.00009 0.00000 0.00336 0.00333 -3.04838 D79 -1.71411 0.00006 0.00000 0.01542 0.01529 -1.69882 D80 3.04457 0.00011 0.00000 0.01599 0.01598 3.06056 D81 -0.00109 0.00005 0.00000 0.00297 0.00296 0.00187 D82 -1.86162 0.00010 0.00000 -0.00400 -0.00378 -1.86541 D83 1.27716 0.00002 0.00000 -0.00454 -0.00435 1.27282 D84 3.05326 0.00014 0.00000 0.00175 0.00171 3.05496 D85 -0.09114 0.00006 0.00000 0.00121 0.00114 -0.08999 D86 -0.00465 -0.00001 0.00000 0.00027 0.00023 -0.00442 D87 3.13414 -0.00010 0.00000 -0.00027 -0.00033 3.13381 D88 1.84135 -0.00002 0.00000 -0.01220 -0.01244 1.82891 D89 -1.29941 0.00003 0.00000 -0.00810 -0.00828 -1.30769 D90 0.00649 -0.00008 0.00000 -0.00526 -0.00521 0.00128 D91 -3.13428 -0.00002 0.00000 -0.00116 -0.00105 -3.13532 D92 -3.04772 -0.00012 0.00000 -0.01603 -0.01611 -3.06383 D93 0.09471 -0.00007 0.00000 -0.01192 -0.01195 0.08276 D94 -0.00929 0.00007 0.00000 0.00534 0.00527 -0.00402 D95 3.13164 0.00003 0.00000 0.00209 0.00197 3.13361 D96 0.00864 -0.00003 0.00000 -0.00358 -0.00351 0.00513 D97 -3.13073 0.00003 0.00000 -0.00315 -0.00306 -3.13379 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.229877 0.001800 NO RMS Displacement 0.051910 0.001200 NO Predicted change in Energy=-2.689556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997630 -2.281137 -2.781575 2 6 0 3.416662 -2.341131 -3.029363 3 6 0 2.484515 0.166178 -3.071256 4 6 0 1.432388 -0.806339 -2.921573 5 1 0 1.429561 -2.862425 -3.559668 6 1 0 1.728918 -2.699617 -1.778774 7 1 0 0.792318 -0.841826 -3.846347 8 1 0 0.769009 -0.584615 -2.048183 9 6 0 3.966454 -1.573117 -4.115312 10 1 0 5.084489 -1.619273 -4.148143 11 1 0 3.571354 -1.945985 -5.100709 12 6 0 3.516388 -0.058111 -4.048730 13 1 0 4.406702 0.597868 -3.863969 14 1 0 3.138737 0.157646 -5.086732 15 1 0 2.515923 1.065904 -2.445978 16 1 0 4.079700 -2.920967 -2.377256 17 6 0 3.610053 -0.063600 -0.699180 18 1 0 2.622280 0.296721 -0.412891 19 6 0 4.128132 -1.317218 -0.659466 20 1 0 3.658575 -2.245492 -0.336644 21 6 0 5.566011 -1.229806 -1.043227 22 6 0 4.697578 0.869720 -1.112300 23 8 0 5.876010 0.120754 -1.308624 24 8 0 6.471905 -2.034886 -1.171519 25 8 0 4.772238 2.070779 -1.306024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441752 0.000000 3 C 2.512036 2.675304 0.000000 4 C 1.585599 2.510885 1.440543 0.000000 5 H 1.125178 2.121683 3.244058 2.152827 0.000000 6 H 1.119349 2.130954 3.233299 2.231238 1.813203 7 H 2.158270 3.130904 2.116689 1.125236 2.138009 8 H 2.219360 3.325376 2.133853 1.118948 2.812354 9 C 2.481213 1.439237 2.512239 2.904213 2.899463 10 H 3.440097 2.134102 3.332774 3.937407 3.905153 11 H 2.822643 2.114366 3.124281 3.259233 2.793196 12 C 2.975593 2.502246 1.438931 2.484629 3.529618 13 H 3.906900 3.211613 2.123571 3.421469 4.574887 14 H 3.544507 3.248676 2.119014 2.920411 3.791310 15 H 3.403518 3.572052 1.096114 2.214844 4.225193 16 H 2.215372 1.095934 3.543546 3.431645 2.902543 17 C 3.442927 3.264093 2.635599 3.198893 4.557451 18 H 3.556150 3.799372 2.665132 2.987653 4.615732 19 C 3.157773 2.677872 3.273939 3.556004 4.252190 20 H 2.955960 2.705255 3.830493 3.702557 3.966988 21 C 4.106153 3.130412 3.944273 4.560082 5.109612 22 C 4.472594 3.952903 3.038113 4.091957 5.531587 23 O 4.793797 3.882037 3.822456 4.817352 5.808395 24 O 4.761519 3.588855 4.934872 5.474372 5.640328 25 O 5.367949 4.926706 3.460813 4.694934 6.370942 6 7 8 9 10 6 H 0.000000 7 H 2.933166 0.000000 8 H 2.338213 1.816617 0.000000 9 C 3.425636 3.268374 3.933677 0.000000 10 H 4.247459 4.372440 4.909553 1.119468 0.000000 11 H 3.872697 3.242781 4.361695 1.125229 1.817608 12 C 3.914755 2.841783 3.439111 1.581845 2.214960 13 H 4.732015 3.890604 4.234165 2.229387 2.335779 14 H 4.592834 2.836050 3.924199 2.150421 2.797202 15 H 3.904317 2.927676 2.436013 3.443131 4.087184 16 H 2.435847 4.157876 4.065403 2.202354 2.416619 17 C 3.413617 4.295338 3.187914 3.751750 4.060717 18 H 3.412004 4.053847 2.624032 4.360163 4.866787 19 C 2.986655 4.637873 3.707958 3.469078 3.629975 20 H 2.451437 4.743809 3.746661 3.850352 4.117390 21 C 4.174285 5.549428 4.943423 3.480539 3.166078 22 C 4.690128 5.065123 4.292391 3.939553 3.944760 23 O 5.037252 5.762857 5.208257 3.793824 3.423020 24 O 4.827686 6.390290 5.949357 3.893126 3.310279 25 O 5.678201 5.547637 4.860839 4.671120 4.668150 11 12 13 14 15 11 H 0.000000 12 C 2.161885 0.000000 13 H 2.949325 1.121206 0.000000 14 H 2.147700 1.125442 1.815676 0.000000 15 H 4.151266 2.198444 2.409316 2.861191 0.000000 16 H 2.937039 3.362601 3.833985 4.207674 4.283137 17 C 4.787309 3.350864 3.329877 4.418337 2.350363 18 H 5.282623 3.760939 3.896767 4.704345 2.176327 19 C 4.519955 3.666973 3.743527 4.770200 3.386756 20 H 4.774267 4.310967 4.591994 5.348704 4.089045 21 C 4.577633 3.821893 3.555414 4.915955 4.067067 22 C 5.010387 3.298288 2.780323 4.328181 2.564528 23 O 4.895176 3.620495 2.986016 4.665632 3.671112 24 O 4.884632 4.573954 4.294850 5.589821 5.185454 25 O 5.654745 3.692122 2.974250 4.541162 2.720336 16 17 18 19 20 16 H 0.000000 17 C 3.346798 0.000000 18 H 4.041821 1.089719 0.000000 19 C 2.350566 1.357034 2.221078 0.000000 20 H 2.190368 2.212338 2.746373 1.089215 0.000000 21 C 2.617017 2.303080 3.375376 1.490775 2.273586 22 C 4.043661 1.491464 2.263706 2.304783 3.374272 23 O 3.690633 2.353714 3.379358 2.354622 3.385392 24 O 2.821629 3.507031 4.564156 2.504100 2.942142 25 O 5.152152 2.504897 2.926994 3.508765 4.561813 21 22 23 24 25 21 C 0.000000 22 C 2.273094 0.000000 23 O 1.410867 1.410033 0.000000 24 O 1.218711 3.404185 2.240685 0.000000 25 O 3.404849 1.218871 2.240740 4.445609 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.350044 0.788391 -0.830011 2 6 0 -1.424759 1.349088 0.122940 3 6 0 -1.391281 -1.325999 0.129391 4 6 0 -2.408761 -0.793582 -0.740341 5 1 0 -3.404004 1.110448 -0.603131 6 1 0 -2.114810 1.103112 -1.878132 7 1 0 -3.433456 -1.009669 -0.328682 8 1 0 -2.352040 -1.220660 -1.773022 9 6 0 -1.385122 0.807524 1.455810 10 1 0 -0.563617 1.251625 2.073153 11 1 0 -2.360575 0.992969 1.985189 12 6 0 -1.226277 -0.766286 1.444693 13 1 0 -0.239823 -1.054570 1.892916 14 1 0 -2.037593 -1.124845 2.137384 15 1 0 -0.736365 -2.141156 -0.199350 16 1 0 -0.726074 2.141851 -0.167640 17 6 0 0.744157 -0.657919 -1.263431 18 1 0 0.262418 -1.343062 -1.960565 19 6 0 0.777816 0.698666 -1.254236 20 1 0 0.317301 1.402724 -1.946058 21 6 0 1.685590 1.125781 -0.151545 22 6 0 1.627180 -1.146520 -0.165248 23 8 0 2.186371 -0.028402 0.486911 24 8 0 2.057914 2.199741 0.288048 25 8 0 1.942920 -2.244292 0.260018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1541983 0.7278562 0.5958449 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.3124641337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003956 -0.001818 0.001628 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.686931679360E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9999 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 -0.000402281 0.000361277 -0.000820002 2 6 0.000334054 -0.001987265 0.002533393 3 6 -0.002740514 0.001891848 0.002898634 4 6 -0.000353341 -0.000434525 0.000519277 5 1 -0.000026737 -0.000072648 0.000029998 6 1 0.000006573 0.000223335 0.000029575 7 1 0.000061215 -0.000111101 -0.000030792 8 1 0.000098905 0.000077799 -0.000029459 9 6 0.000999545 0.000739164 -0.001084715 10 1 -0.000019213 0.000027844 0.000032268 11 1 -0.000064849 0.000317775 -0.000069298 12 6 0.001938573 -0.000734016 -0.002946971 13 1 0.000211907 0.000014714 -0.000024820 14 1 0.000209637 -0.000155725 -0.000156382 15 1 -0.000232625 0.000037307 -0.000141678 16 1 0.000020137 -0.000196929 -0.000464558 17 6 -0.002384342 0.004354961 -0.000422299 18 1 -0.000321164 -0.000995008 0.000480927 19 6 -0.000340927 -0.002690906 -0.000464728 20 1 0.000541302 -0.000556601 0.000331043 21 6 0.000840238 -0.000494103 -0.000421735 22 6 0.001294757 0.000388297 0.000129496 23 8 -0.000056715 -0.000167590 0.000142746 24 8 0.000206825 -0.000013242 0.000064169 25 8 0.000179040 0.000175339 -0.000114087 ------------------------------------------------------------------- Cartesian Forces: Max 0.004354961 RMS 0.001067585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003918230 RMS 0.000498097 Search for a saddle point. Step number 57 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 31 32 42 43 44 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01073 0.00016 0.00133 0.00184 0.00407 Eigenvalues --- 0.00728 0.01059 0.01254 0.01374 0.01929 Eigenvalues --- 0.02096 0.02680 0.02911 0.02972 0.03416 Eigenvalues --- 0.03449 0.03619 0.03661 0.03728 0.03847 Eigenvalues --- 0.03896 0.04034 0.04075 0.04285 0.04725 Eigenvalues --- 0.05090 0.05119 0.05534 0.05591 0.06350 Eigenvalues --- 0.06865 0.06976 0.07238 0.08111 0.08316 Eigenvalues --- 0.08996 0.09406 0.10992 0.11703 0.14599 Eigenvalues --- 0.17458 0.18920 0.21643 0.27039 0.30911 Eigenvalues --- 0.31387 0.32077 0.32202 0.32300 0.32595 Eigenvalues --- 0.32746 0.33425 0.33655 0.33696 0.34411 Eigenvalues --- 0.34457 0.36073 0.39800 0.40308 0.41117 Eigenvalues --- 0.45436 0.46737 0.55253 0.56975 0.64217 Eigenvalues --- 1.07809 1.17149 1.43339 1.47839 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 0.53220 0.48784 -0.20636 -0.19660 0.19358 D40 D49 D50 D23 D42 1 0.19152 -0.18193 -0.17438 0.17350 0.15986 RFO step: Lambda0=5.136082178D-05 Lambda=-3.41460732D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04221792 RMS(Int)= 0.00128165 Iteration 2 RMS(Cart)= 0.00161652 RMS(Int)= 0.00033113 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00033113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72452 0.00077 0.00000 -0.00199 -0.00206 2.72246 R2 2.99635 0.00054 0.00000 0.00196 0.00181 2.99816 R3 2.12628 0.00003 0.00000 -0.00014 -0.00014 2.12613 R4 2.11526 -0.00006 0.00000 0.00056 0.00056 2.11582 R5 2.71976 0.00201 0.00000 0.00586 0.00586 2.72563 R6 2.07102 -0.00016 0.00000 -0.00093 -0.00093 2.07009 R7 5.06045 -0.00032 0.00000 -0.00360 -0.00363 5.05682 R8 2.72223 0.00052 0.00000 -0.00072 -0.00077 2.72146 R9 2.71919 0.00392 0.00000 0.01067 0.01078 2.72996 R10 2.07136 -0.00006 0.00000 -0.00228 -0.00228 2.06908 R11 4.98056 0.00008 0.00000 0.08044 0.08047 5.06103 R12 2.12639 -0.00001 0.00000 0.00046 0.00046 2.12685 R13 2.11451 -0.00007 0.00000 -0.00075 -0.00075 2.11376 R14 2.11549 -0.00002 0.00000 0.00083 0.00083 2.11632 R15 2.12638 -0.00002 0.00000 -0.00039 -0.00039 2.12599 R16 2.98925 0.00017 0.00000 0.00311 0.00326 2.99251 R17 2.11877 0.00017 0.00000 -0.00167 -0.00167 2.11710 R18 2.12678 0.00004 0.00000 -0.00076 -0.00076 2.12601 R19 2.05927 0.00009 0.00000 -0.00069 -0.00069 2.05858 R20 2.56442 0.00350 0.00000 0.00967 0.00985 2.57427 R21 2.81846 0.00124 0.00000 -0.00057 -0.00052 2.81794 R22 2.05832 0.00034 0.00000 0.00142 0.00142 2.05974 R23 2.81716 0.00075 0.00000 0.00094 0.00100 2.81816 R24 2.66615 0.00031 0.00000 -0.00129 -0.00143 2.66472 R25 2.30303 0.00016 0.00000 0.00005 0.00005 2.30308 R26 2.66458 0.00053 0.00000 0.00053 0.00038 2.66495 R27 2.30333 0.00020 0.00000 -0.00014 -0.00014 2.30319 A1 1.95454 0.00058 0.00000 0.00827 0.00760 1.96214 A2 1.93539 -0.00009 0.00000 0.00140 0.00155 1.93693 A3 1.95486 -0.00016 0.00000 -0.00385 -0.00364 1.95122 A4 1.81263 -0.00013 0.00000 -0.00077 -0.00063 1.81200 A5 1.91905 -0.00032 0.00000 -0.00640 -0.00613 1.91293 A6 1.88093 0.00011 0.00000 0.00135 0.00124 1.88217 A7 2.07539 -0.00035 0.00000 0.00663 0.00617 2.08157 A8 2.11206 0.00034 0.00000 -0.00012 -0.00002 2.11204 A9 1.66442 -0.00014 0.00000 0.01736 0.01788 1.68230 A10 2.09461 0.00002 0.00000 -0.00652 -0.00617 2.08844 A11 1.94145 0.00019 0.00000 -0.02306 -0.02347 1.91798 A12 1.06440 0.00017 0.00000 0.00171 0.00166 1.06606 A13 2.08186 -0.00045 0.00000 -0.01209 -0.01257 2.06929 A14 2.11274 0.00026 0.00000 0.00394 0.00356 2.11630 A15 1.73101 -0.00005 0.00000 -0.00794 -0.00733 1.72368 A16 2.08852 0.00019 0.00000 0.00784 0.00828 2.09680 A17 1.86664 0.00005 0.00000 0.01998 0.01951 1.88615 A18 1.09945 0.00012 0.00000 -0.03366 -0.03361 1.06584 A19 1.95707 0.00016 0.00000 0.00265 0.00200 1.95907 A20 1.81936 -0.00024 0.00000 -0.00572 -0.00557 1.81379 A21 1.90364 0.00012 0.00000 0.00233 0.00258 1.90622 A22 1.92981 0.00000 0.00000 -0.00257 -0.00242 1.92739 A23 1.96095 -0.00012 0.00000 0.00115 0.00133 1.96229 A24 1.88652 0.00007 0.00000 0.00170 0.00161 1.88813 A25 1.96237 -0.00009 0.00000 -0.00846 -0.00784 1.95453 A26 1.92816 0.00010 0.00000 0.00422 0.00467 1.93283 A27 1.95048 0.00031 0.00000 0.01321 0.01120 1.96168 A28 1.88739 0.00008 0.00000 -0.00132 -0.00163 1.88577 A29 1.90168 0.00001 0.00000 0.00152 0.00232 1.90400 A30 1.82795 -0.00043 0.00000 -0.00958 -0.00911 1.81884 A31 1.96266 -0.00012 0.00000 0.00064 -0.00130 1.96136 A32 1.94582 0.00005 0.00000 0.00532 0.00584 1.95167 A33 1.93479 0.00028 0.00000 -0.00313 -0.00261 1.93218 A34 1.91915 -0.00003 0.00000 -0.00698 -0.00617 1.91298 A35 1.81343 -0.00014 0.00000 -0.00031 0.00013 1.81356 A36 1.88208 -0.00005 0.00000 0.00412 0.00383 1.88590 A37 1.39034 0.00012 0.00000 0.00283 0.00269 1.39303 A38 1.84410 -0.00024 0.00000 -0.01593 -0.01618 1.82792 A39 1.57834 0.00058 0.00000 0.01596 0.01594 1.59428 A40 2.27028 -0.00039 0.00000 -0.01801 -0.01777 2.25252 A41 2.12563 0.00101 0.00000 0.02120 0.02103 2.14666 A42 1.88369 -0.00063 0.00000 -0.00301 -0.00308 1.88061 A43 1.79865 0.00013 0.00000 0.01429 0.01402 1.81268 A44 1.39174 -0.00003 0.00000 -0.00108 -0.00111 1.39062 A45 1.62168 0.00004 0.00000 -0.00856 -0.00848 1.61320 A46 2.25414 0.00027 0.00000 0.01078 0.01103 2.26517 A47 1.88234 -0.00006 0.00000 0.00043 0.00029 1.88263 A48 2.14369 -0.00022 0.00000 -0.01175 -0.01188 2.13181 A49 1.89281 -0.00019 0.00000 -0.00092 -0.00077 1.89204 A50 2.35366 0.00021 0.00000 0.00070 0.00062 2.35428 A51 2.03671 -0.00002 0.00000 0.00024 0.00016 2.03686 A52 1.89186 -0.00012 0.00000 0.00130 0.00143 1.89329 A53 2.35367 0.00027 0.00000 0.00021 0.00014 2.35381 A54 2.03766 -0.00015 0.00000 -0.00152 -0.00158 2.03607 A55 1.87406 0.00100 0.00000 0.00220 0.00213 1.87620 D1 -0.72458 -0.00005 0.00000 -0.01044 -0.01024 -0.73483 D2 2.36597 -0.00004 0.00000 -0.01076 -0.01071 2.35526 D3 1.33264 -0.00006 0.00000 -0.02400 -0.02407 1.30858 D4 1.29129 0.00009 0.00000 -0.00543 -0.00533 1.28596 D5 -1.90134 0.00010 0.00000 -0.00574 -0.00579 -1.90713 D6 -2.93466 0.00008 0.00000 -0.01898 -0.01915 -2.95381 D7 -2.88991 0.00005 0.00000 -0.00536 -0.00515 -2.89506 D8 0.20065 0.00007 0.00000 -0.00568 -0.00562 0.19503 D9 -0.83268 0.00004 0.00000 -0.01892 -0.01897 -0.85165 D10 -0.14709 0.00010 0.00000 0.04740 0.04741 -0.09968 D11 1.94103 0.00004 0.00000 0.04220 0.04215 1.98317 D12 -2.33053 0.00005 0.00000 0.04231 0.04233 -2.28819 D13 -2.23647 -0.00001 0.00000 0.04194 0.04200 -2.19447 D14 -0.14835 -0.00007 0.00000 0.03674 0.03674 -0.11161 D15 1.86328 -0.00006 0.00000 0.03684 0.03693 1.90020 D16 2.03812 0.00008 0.00000 0.04361 0.04358 2.08170 D17 -2.15696 0.00001 0.00000 0.03841 0.03833 -2.11863 D18 -0.14532 0.00002 0.00000 0.03852 0.03851 -0.10681 D19 3.04359 -0.00011 0.00000 -0.06913 -0.06941 2.97418 D20 -1.12929 -0.00001 0.00000 -0.07362 -0.07356 -1.20285 D21 0.89855 -0.00029 0.00000 -0.07474 -0.07500 0.82355 D22 -0.04749 -0.00014 0.00000 -0.06900 -0.06913 -0.11662 D23 2.06282 -0.00004 0.00000 -0.07350 -0.07328 1.98954 D24 -2.19253 -0.00032 0.00000 -0.07462 -0.07472 -2.26725 D25 1.13733 0.00015 0.00000 -0.07895 -0.07917 1.05816 D26 -3.03555 0.00025 0.00000 -0.08344 -0.08332 -3.11887 D27 -1.00771 -0.00003 0.00000 -0.08456 -0.08476 -1.09247 D28 -1.11113 0.00032 0.00000 -0.00506 -0.00534 -1.11648 D29 1.12421 0.00058 0.00000 0.00516 0.00524 1.12945 D30 -3.01493 0.00035 0.00000 -0.00518 -0.00522 -3.02014 D31 1.05097 -0.00009 0.00000 0.00306 0.00212 1.05309 D32 -2.99687 0.00018 0.00000 0.01328 0.01270 -2.98417 D33 -0.85282 -0.00006 0.00000 0.00295 0.00225 -0.85057 D34 3.03121 -0.00012 0.00000 0.00589 0.00561 3.03682 D35 -1.01663 0.00014 0.00000 0.01610 0.01619 -1.00044 D36 1.12742 -0.00009 0.00000 0.00577 0.00573 1.13315 D37 0.86364 -0.00029 0.00000 -0.00755 -0.00779 0.85585 D38 -1.15862 -0.00009 0.00000 -0.00044 -0.00058 -1.15920 D39 3.01518 -0.00010 0.00000 -0.00159 -0.00184 3.01334 D40 -2.26640 -0.00021 0.00000 0.02342 0.02334 -2.24306 D41 1.99452 0.00000 0.00000 0.03053 0.03055 2.02507 D42 -0.11487 -0.00001 0.00000 0.02938 0.02929 -0.08558 D43 -1.15078 -0.00012 0.00000 -0.02121 -0.02107 -1.17185 D44 3.11014 0.00008 0.00000 -0.01410 -0.01386 3.09628 D45 1.00075 0.00008 0.00000 -0.01525 -0.01512 0.98563 D46 -0.69099 0.00010 0.00000 -0.07647 -0.07616 -0.76716 D47 -2.85570 0.00020 0.00000 -0.07182 -0.07149 -2.92720 D48 1.33053 0.00004 0.00000 -0.07847 -0.07849 1.25205 D49 2.43921 0.00002 0.00000 -0.10703 -0.10697 2.33225 D50 0.27450 0.00011 0.00000 -0.10238 -0.10230 0.17221 D51 -1.82244 -0.00005 0.00000 -0.10903 -0.10929 -1.93173 D52 1.25035 -0.00017 0.00000 -0.07875 -0.07847 1.17188 D53 -0.91436 -0.00008 0.00000 -0.07409 -0.07380 -0.98816 D54 -3.01131 -0.00024 0.00000 -0.08074 -0.08079 -3.09210 D55 -1.10350 0.00002 0.00000 0.00338 0.00328 -1.10023 D56 1.14696 -0.00036 0.00000 -0.01459 -0.01434 1.13262 D57 3.04539 -0.00088 0.00000 -0.01461 -0.01465 3.03074 D58 3.00577 0.00053 0.00000 0.01264 0.01308 3.01885 D59 -1.02695 0.00015 0.00000 -0.00533 -0.00454 -1.03149 D60 0.87148 -0.00037 0.00000 -0.00535 -0.00485 0.86663 D61 0.99561 0.00033 0.00000 0.01547 0.01557 1.01118 D62 -3.03711 -0.00005 0.00000 -0.00250 -0.00204 -3.03915 D63 -1.13868 -0.00057 0.00000 -0.00252 -0.00236 -1.14104 D64 -0.17766 0.00014 0.00000 0.11055 0.11071 -0.06696 D65 2.00176 0.00008 0.00000 0.11269 0.11272 2.11448 D66 -2.27104 -0.00006 0.00000 0.11417 0.11445 -2.15659 D67 -2.35685 0.00003 0.00000 0.11110 0.11123 -2.24563 D68 -0.17743 -0.00002 0.00000 0.11324 0.11324 -0.06420 D69 1.83296 -0.00016 0.00000 0.11472 0.11497 1.94793 D70 1.91025 0.00015 0.00000 0.11678 0.11664 2.02689 D71 -2.19352 0.00010 0.00000 0.11892 0.11865 -2.07486 D72 -0.18313 -0.00004 0.00000 0.12040 0.12039 -0.06274 D73 -0.02894 0.00017 0.00000 0.01364 0.01356 -0.01538 D74 -1.55275 0.00007 0.00000 0.00148 0.00133 -1.55142 D75 1.67174 0.00025 0.00000 0.00954 0.00941 1.68115 D76 1.53412 0.00003 0.00000 -0.00088 -0.00080 1.53332 D77 0.01031 -0.00008 0.00000 -0.01305 -0.01303 -0.00272 D78 -3.04838 0.00010 0.00000 -0.00498 -0.00495 -3.05333 D79 -1.69882 -0.00018 0.00000 0.00271 0.00276 -1.69606 D80 3.06056 -0.00029 0.00000 -0.00946 -0.00947 3.05108 D81 0.00187 -0.00010 0.00000 -0.00139 -0.00139 0.00047 D82 -1.86541 0.00022 0.00000 0.01358 0.01383 -1.85158 D83 1.27282 0.00015 0.00000 0.01204 0.01225 1.28507 D84 3.05496 -0.00017 0.00000 0.00276 0.00277 3.05773 D85 -0.08999 -0.00023 0.00000 0.00122 0.00118 -0.08881 D86 -0.00442 0.00009 0.00000 0.00186 0.00182 -0.00260 D87 3.13381 0.00003 0.00000 0.00032 0.00023 3.13404 D88 1.82891 0.00022 0.00000 0.01271 0.01249 1.84140 D89 -1.30769 0.00002 0.00000 0.00570 0.00552 -1.30217 D90 0.00128 0.00008 0.00000 0.00048 0.00053 0.00181 D91 -3.13532 -0.00012 0.00000 -0.00654 -0.00644 3.14142 D92 -3.06383 0.00022 0.00000 0.00666 0.00659 -3.05723 D93 0.08276 0.00002 0.00000 -0.00035 -0.00037 0.08238 D94 -0.00402 -0.00002 0.00000 0.00069 0.00061 -0.00341 D95 3.13361 0.00014 0.00000 0.00626 0.00614 3.13975 D96 0.00513 -0.00004 0.00000 -0.00151 -0.00144 0.00370 D97 -3.13379 0.00001 0.00000 -0.00029 -0.00018 -3.13397 Item Value Threshold Converged? Maximum Force 0.003918 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.227786 0.001800 NO RMS Displacement 0.042159 0.001200 NO Predicted change in Energy=-1.903622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991872 -2.278309 -2.801957 2 6 0 3.414258 -2.336026 -3.023319 3 6 0 2.465543 0.174572 -3.085206 4 6 0 1.421078 -0.802381 -2.915968 5 1 0 1.436651 -2.843633 -3.600701 6 1 0 1.707206 -2.715668 -1.811357 7 1 0 0.763144 -0.836215 -3.828482 8 1 0 0.775596 -0.587630 -2.028052 9 6 0 3.994315 -1.555418 -4.088461 10 1 0 5.113398 -1.553696 -4.045519 11 1 0 3.684670 -1.958559 -5.092093 12 6 0 3.473855 -0.059826 -4.092844 13 1 0 4.341582 0.640485 -3.984508 14 1 0 3.044387 0.074049 -5.124030 15 1 0 2.525983 1.058761 -2.442259 16 1 0 4.064221 -2.924408 -2.366544 17 6 0 3.625657 -0.048115 -0.681625 18 1 0 2.638700 0.306597 -0.387038 19 6 0 4.125936 -1.314881 -0.654459 20 1 0 3.655166 -2.243956 -0.333172 21 6 0 5.563850 -1.247395 -1.044130 22 6 0 4.729132 0.867812 -1.090356 23 8 0 5.893362 0.099800 -1.298877 24 8 0 6.458011 -2.064645 -1.177919 25 8 0 4.825954 2.068711 -1.274565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440664 0.000000 3 C 2.514203 2.684583 0.000000 4 C 1.586559 2.517212 1.440134 0.000000 5 H 1.125102 2.121783 3.230157 2.153094 0.000000 6 H 1.119645 2.127676 3.248269 2.227713 1.814202 7 H 2.154800 3.150575 2.114784 1.125479 2.129606 8 H 2.221858 3.318129 2.134115 1.118553 2.828387 9 C 2.487457 1.442339 2.517247 2.926322 2.905005 10 H 3.437359 2.131669 3.304580 3.933649 3.921769 11 H 2.865752 2.120244 3.172399 3.346061 2.839225 12 C 2.963837 2.515656 1.444635 2.479984 3.484536 13 H 3.929240 3.262427 2.131981 3.428263 4.552473 14 H 3.468919 3.218424 2.121784 2.877290 3.663088 15 H 3.398631 3.556858 1.094909 2.215641 4.213943 16 H 2.213969 1.095445 3.560326 3.433813 2.904099 17 C 3.484081 3.280663 2.678181 3.228216 4.596485 18 H 3.596103 3.812469 2.706940 3.017933 4.657950 19 C 3.177132 2.675952 3.299076 3.562771 4.271964 20 H 2.977016 2.702481 3.852035 3.706768 3.994767 21 C 4.112392 3.118181 3.973347 4.567754 5.110558 22 C 4.507798 3.966083 3.095778 4.131056 5.560313 23 O 4.810018 3.879807 3.866071 4.840479 5.815880 24 O 4.757052 3.569815 4.958995 5.475840 5.629453 25 O 5.409392 4.944970 3.526716 4.746636 6.405420 6 7 8 9 10 6 H 0.000000 7 H 2.914171 0.000000 8 H 2.333110 1.817553 0.000000 9 C 3.429614 3.320438 3.942341 0.000000 10 H 4.236013 4.414362 4.880573 1.119908 0.000000 11 H 3.904716 3.375157 4.441904 1.125025 1.816727 12 C 3.921700 2.832070 3.438393 1.583571 2.218556 13 H 4.788140 3.874301 4.248794 2.225622 2.326769 14 H 4.532590 2.776885 3.894908 2.151728 2.844917 15 H 3.913406 2.936009 2.438448 3.420514 4.011246 16 H 2.430498 4.170722 4.048476 2.200913 2.408025 17 C 3.474563 4.326406 3.197935 3.743582 3.974409 18 H 3.468494 4.082556 2.638887 4.359510 4.792630 19 C 3.025041 4.648861 3.693295 3.444931 3.539972 20 H 2.490399 4.750023 3.729337 3.832924 4.047768 21 C 4.197399 5.564931 4.932623 3.438935 3.050420 22 C 4.742700 5.111761 4.316020 3.924365 3.839838 23 O 5.070838 5.796047 5.214958 3.758711 3.299460 24 O 4.836860 6.400471 5.932465 3.847124 3.208143 25 O 5.736289 5.609591 4.901968 4.663040 4.569753 11 12 13 14 15 11 H 0.000000 12 C 2.155953 0.000000 13 H 2.900571 1.120322 0.000000 14 H 2.131310 1.125038 1.817161 0.000000 15 H 4.179522 2.207743 2.418654 2.903497 0.000000 16 H 2.916426 3.396244 3.924691 4.199350 4.270544 17 C 4.806819 3.414615 3.449022 4.481937 2.352508 18 H 5.325648 3.816378 3.994130 4.760015 2.191435 19 C 4.505734 3.717911 3.867710 4.803742 3.374945 20 H 4.767563 4.351831 4.703555 5.357100 4.078142 21 C 4.519190 3.882403 3.701872 4.973881 4.062235 22 C 5.009309 3.383957 2.928821 4.442854 2.591904 23 O 4.848057 3.699425 3.148487 4.769603 3.683228 24 O 4.798274 4.628312 4.435531 5.639027 5.178326 25 O 5.665241 3.781737 3.101328 4.687327 2.770085 16 17 18 19 20 16 H 0.000000 17 C 3.362194 0.000000 18 H 4.048450 1.089352 0.000000 19 C 2.350664 1.362245 2.216433 0.000000 20 H 2.182875 2.223512 2.746166 1.089968 0.000000 21 C 2.609605 2.307871 3.376857 1.491306 2.267525 22 C 4.056069 1.491187 2.275856 2.306079 3.377844 23 O 3.692087 2.354859 3.386301 2.353803 3.381612 24 O 2.807535 3.512111 4.564583 2.504941 2.932864 25 O 5.167581 2.504644 2.945646 3.510449 4.566844 21 22 23 24 25 21 C 0.000000 22 C 2.274421 0.000000 23 O 1.410110 1.410232 0.000000 24 O 1.218738 3.405289 2.240152 0.000000 25 O 3.405018 1.218797 2.239768 4.444950 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.361395 0.796267 -0.820929 2 6 0 -1.417173 1.349077 0.116279 3 6 0 -1.423649 -1.335480 0.126439 4 6 0 -2.419443 -0.787990 -0.758227 5 1 0 -3.411137 1.113814 -0.569812 6 1 0 -2.145838 1.123032 -1.869912 7 1 0 -3.452896 -1.005931 -0.369409 8 1 0 -2.342417 -1.200576 -1.795049 9 6 0 -1.346196 0.804365 1.449918 10 1 0 -0.465403 1.199249 2.017778 11 1 0 -2.276199 1.053264 2.032004 12 6 0 -1.297353 -0.778449 1.453366 13 1 0 -0.361613 -1.124558 1.962994 14 1 0 -2.173348 -1.074655 2.094150 15 1 0 -0.745284 -2.129077 -0.203483 16 1 0 -0.722536 2.141358 -0.183335 17 6 0 0.766693 -0.672380 -1.264732 18 1 0 0.286429 -1.347622 -1.971896 19 6 0 0.784155 0.689717 -1.254894 20 1 0 0.328139 1.398109 -1.946458 21 6 0 1.681932 1.127801 -0.147612 22 6 0 1.652764 -1.146381 -0.162987 23 8 0 2.193477 -0.020335 0.491539 24 8 0 2.043919 2.205789 0.290827 25 8 0 1.982617 -2.238666 0.265471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1511285 0.7201842 0.5906192 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3565248584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000194 0.001347 0.000160 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.689426651479E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 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 0.000103750 -0.000488388 -0.000100868 2 6 0.000615551 0.001444970 -0.000740867 3 6 0.001784972 -0.001553506 -0.001673697 4 6 -0.000112867 0.000456174 -0.000225413 5 1 0.000057996 0.000074228 -0.000051725 6 1 -0.000148279 -0.000081211 -0.000073721 7 1 -0.000224323 0.000124564 0.000186377 8 1 0.000122149 -0.000091526 0.000120586 9 6 -0.000486817 -0.000574465 0.000667372 10 1 0.000001259 -0.000128641 -0.000030880 11 1 -0.000122797 -0.000150887 0.000143116 12 6 -0.001676535 0.000494601 0.001775537 13 1 -0.000097161 -0.000179945 0.000086044 14 1 -0.000013352 0.000318199 0.000113699 15 1 0.000132427 0.000331085 -0.000317506 16 1 0.000134601 -0.000131941 0.000051821 17 6 0.001200416 -0.004863128 0.000488107 18 1 0.000125086 0.000590370 -0.000183472 19 6 -0.001454723 0.002836849 -0.000055460 20 1 -0.000408459 0.000607515 0.000009715 21 6 0.000368103 0.000341101 0.000114302 22 6 0.000014533 0.000379393 -0.000302822 23 8 0.000091620 0.000185703 0.000110490 24 8 -0.000029755 -0.000029561 -0.000163501 25 8 0.000022604 0.000088449 0.000052767 ------------------------------------------------------------------- Cartesian Forces: Max 0.004863128 RMS 0.000870885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003385226 RMS 0.000377169 Search for a saddle point. Step number 58 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 31 32 40 43 44 48 49 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01076 -0.00022 0.00030 0.00179 0.00424 Eigenvalues --- 0.00717 0.01052 0.01242 0.01367 0.01927 Eigenvalues --- 0.02092 0.02675 0.02910 0.02964 0.03403 Eigenvalues --- 0.03456 0.03625 0.03662 0.03741 0.03852 Eigenvalues --- 0.03896 0.04048 0.04085 0.04282 0.04700 Eigenvalues --- 0.05101 0.05120 0.05529 0.05599 0.06352 Eigenvalues --- 0.06864 0.06975 0.07238 0.08109 0.08310 Eigenvalues --- 0.09008 0.09415 0.11000 0.11722 0.14647 Eigenvalues --- 0.17492 0.18931 0.21642 0.27055 0.30928 Eigenvalues --- 0.31421 0.32088 0.32203 0.32300 0.32595 Eigenvalues --- 0.32746 0.33429 0.33661 0.33697 0.34414 Eigenvalues --- 0.34460 0.36157 0.39863 0.40370 0.41134 Eigenvalues --- 0.45508 0.46774 0.55283 0.56995 0.64255 Eigenvalues --- 1.07800 1.17029 1.43331 1.47744 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 -0.53594 -0.47728 0.21724 0.20072 -0.19614 D40 D49 D50 D23 D42 1 -0.19535 0.19217 0.18484 -0.16389 -0.16371 RFO step: Lambda0=5.125649548D-06 Lambda=-2.24368033D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09253981 RMS(Int)= 0.00323106 Iteration 2 RMS(Cart)= 0.00416342 RMS(Int)= 0.00104305 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00104304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72246 -0.00016 0.00000 0.00254 0.00198 2.72444 R2 2.99816 -0.00024 0.00000 -0.00029 -0.00120 2.99697 R3 2.12613 -0.00003 0.00000 -0.00032 -0.00032 2.12582 R4 2.11582 0.00000 0.00000 0.00061 0.00061 2.11643 R5 2.72563 -0.00143 0.00000 -0.00255 -0.00199 2.72364 R6 2.07009 0.00018 0.00000 0.00394 0.00394 2.07403 R7 5.05682 0.00005 0.00000 -0.12238 -0.12254 4.93427 R8 2.72146 -0.00026 0.00000 0.00119 0.00106 2.72251 R9 2.72996 -0.00254 0.00000 -0.01917 -0.01885 2.71112 R10 2.06908 0.00009 0.00000 0.00197 0.00197 2.07105 R11 5.06103 0.00010 0.00000 0.03227 0.03233 5.09336 R12 2.12685 -0.00002 0.00000 -0.00043 -0.00043 2.12642 R13 2.11376 0.00001 0.00000 -0.00023 -0.00023 2.11352 R14 2.11632 0.00000 0.00000 0.00176 0.00176 2.11808 R15 2.12599 -0.00004 0.00000 0.00026 0.00026 2.12625 R16 2.99251 0.00006 0.00000 -0.00443 -0.00326 2.98925 R17 2.11710 -0.00018 0.00000 -0.00119 -0.00119 2.11591 R18 2.12601 -0.00006 0.00000 0.00112 0.00112 2.12713 R19 2.05858 0.00003 0.00000 0.00076 0.00076 2.05933 R20 2.57427 -0.00339 0.00000 -0.01880 -0.01903 2.55524 R21 2.81794 0.00052 0.00000 0.00335 0.00340 2.82134 R22 2.05974 -0.00034 0.00000 -0.00254 -0.00254 2.05720 R23 2.81816 0.00061 0.00000 0.00641 0.00640 2.82456 R24 2.66472 -0.00024 0.00000 -0.00002 -0.00011 2.66461 R25 2.30308 0.00002 0.00000 0.00027 0.00027 2.30336 R26 2.66495 -0.00045 0.00000 0.00093 0.00089 2.66584 R27 2.30319 0.00008 0.00000 -0.00019 -0.00019 2.30300 A1 1.96214 -0.00025 0.00000 -0.00078 -0.00130 1.96084 A2 1.93693 0.00010 0.00000 0.00263 0.00275 1.93968 A3 1.95122 0.00008 0.00000 -0.00153 -0.00133 1.94989 A4 1.81200 0.00011 0.00000 0.00221 0.00310 1.81510 A5 1.91293 0.00002 0.00000 0.00120 0.00066 1.91359 A6 1.88217 -0.00006 0.00000 -0.00358 -0.00368 1.87849 A7 2.08157 0.00011 0.00000 0.00937 0.00989 2.09146 A8 2.11204 -0.00012 0.00000 -0.00251 -0.00262 2.10942 A9 1.68230 0.00011 0.00000 -0.03268 -0.03275 1.64955 A10 2.08844 0.00001 0.00000 -0.00449 -0.00613 2.08231 A11 1.91798 -0.00015 0.00000 0.02831 0.02661 1.94459 A12 1.06606 0.00009 0.00000 0.04840 0.04986 1.11591 A13 2.06929 0.00033 0.00000 0.00112 0.00150 2.07079 A14 2.11630 -0.00008 0.00000 0.00554 0.00482 2.12112 A15 1.72368 0.00006 0.00000 0.00326 0.00327 1.72695 A16 2.09680 -0.00024 0.00000 -0.00742 -0.00729 2.08951 A17 1.88615 -0.00013 0.00000 0.00296 0.00124 1.88739 A18 1.06584 0.00007 0.00000 -0.02406 -0.02278 1.04305 A19 1.95907 -0.00026 0.00000 -0.00733 -0.00767 1.95140 A20 1.81379 0.00022 0.00000 0.00731 0.00817 1.82196 A21 1.90622 -0.00005 0.00000 0.00078 0.00017 1.90639 A22 1.92739 0.00003 0.00000 -0.00227 -0.00217 1.92522 A23 1.96229 0.00015 0.00000 0.00427 0.00441 1.96669 A24 1.88813 -0.00008 0.00000 -0.00247 -0.00255 1.88558 A25 1.95453 0.00002 0.00000 -0.00904 -0.00863 1.94590 A26 1.93283 -0.00008 0.00000 -0.00214 -0.00176 1.93106 A27 1.96168 -0.00024 0.00000 0.00492 0.00340 1.96508 A28 1.88577 -0.00001 0.00000 -0.00262 -0.00290 1.88286 A29 1.90400 0.00008 0.00000 0.00505 0.00517 1.90918 A30 1.81884 0.00025 0.00000 0.00462 0.00549 1.82433 A31 1.96136 0.00014 0.00000 -0.00622 -0.00803 1.95333 A32 1.95167 0.00000 0.00000 0.00899 0.00959 1.96126 A33 1.93218 -0.00020 0.00000 -0.00698 -0.00658 1.92560 A34 1.91298 -0.00017 0.00000 -0.00353 -0.00326 1.90972 A35 1.81356 0.00023 0.00000 0.00943 0.01032 1.82388 A36 1.88590 0.00000 0.00000 -0.00173 -0.00199 1.88391 A37 1.39303 -0.00013 0.00000 -0.01441 -0.01186 1.38117 A38 1.82792 0.00020 0.00000 -0.03029 -0.03462 1.79330 A39 1.59428 -0.00024 0.00000 0.04871 0.05105 1.64533 A40 2.25252 0.00023 0.00000 0.02153 0.02190 2.27442 A41 2.14666 -0.00064 0.00000 -0.02772 -0.02773 2.11893 A42 1.88061 0.00041 0.00000 0.00583 0.00554 1.88615 A43 1.81268 0.00013 0.00000 0.03583 0.03129 1.84397 A44 1.39062 -0.00002 0.00000 0.03286 0.03579 1.42641 A45 1.61320 -0.00008 0.00000 -0.07026 -0.06837 1.54483 A46 2.26517 -0.00025 0.00000 -0.01858 -0.01916 2.24601 A47 1.88263 0.00010 0.00000 -0.00067 -0.00060 1.88203 A48 2.13181 0.00015 0.00000 0.01877 0.01935 2.15116 A49 1.89204 0.00015 0.00000 -0.00034 -0.00040 1.89164 A50 2.35428 -0.00007 0.00000 -0.00118 -0.00115 2.35312 A51 2.03686 -0.00008 0.00000 0.00153 0.00155 2.03841 A52 1.89329 0.00006 0.00000 -0.00317 -0.00310 1.89019 A53 2.35381 -0.00003 0.00000 0.00125 0.00121 2.35503 A54 2.03607 -0.00003 0.00000 0.00192 0.00188 2.03796 A55 1.87620 -0.00071 0.00000 -0.00169 -0.00184 1.87436 D1 -0.73483 -0.00013 0.00000 -0.00100 -0.00134 -0.73617 D2 2.35526 0.00000 0.00000 0.05235 0.05156 2.40681 D3 1.30858 -0.00019 0.00000 0.01492 0.01250 1.32107 D4 1.28596 -0.00009 0.00000 0.00296 0.00348 1.28945 D5 -1.90713 0.00004 0.00000 0.05631 0.05638 -1.85075 D6 -2.95381 -0.00015 0.00000 0.01888 0.01733 -2.93649 D7 -2.89506 -0.00004 0.00000 -0.00083 -0.00022 -2.89528 D8 0.19503 0.00009 0.00000 0.05252 0.05268 0.24771 D9 -0.85165 -0.00010 0.00000 0.01509 0.01362 -0.83803 D10 -0.09968 0.00010 0.00000 0.02682 0.02682 -0.07286 D11 1.98317 0.00014 0.00000 0.02478 0.02521 2.00839 D12 -2.28819 0.00014 0.00000 0.02596 0.02648 -2.26171 D13 -2.19447 0.00005 0.00000 0.02271 0.02228 -2.17219 D14 -0.11161 0.00009 0.00000 0.02067 0.02067 -0.09094 D15 1.90020 0.00008 0.00000 0.02185 0.02194 1.92215 D16 2.08170 0.00005 0.00000 0.02518 0.02465 2.10635 D17 -2.11863 0.00009 0.00000 0.02314 0.02304 -2.09559 D18 -0.10681 0.00008 0.00000 0.02432 0.02431 -0.08250 D19 2.97418 0.00015 0.00000 -0.04872 -0.04921 2.92497 D20 -1.20285 0.00009 0.00000 -0.05969 -0.05989 -1.26274 D21 0.82355 0.00021 0.00000 -0.05223 -0.05203 0.77152 D22 -0.11662 0.00002 0.00000 -0.10138 -0.10138 -0.21800 D23 1.98954 -0.00003 0.00000 -0.11236 -0.11206 1.87748 D24 -2.26725 0.00009 0.00000 -0.10490 -0.10420 -2.37145 D25 1.05816 0.00006 0.00000 -0.03268 -0.03219 1.02597 D26 -3.11887 0.00000 0.00000 -0.04366 -0.04287 3.12144 D27 -1.09247 0.00012 0.00000 -0.03620 -0.03501 -1.12748 D28 -1.11648 -0.00016 0.00000 -0.14839 -0.15038 -1.26686 D29 1.12945 -0.00042 0.00000 -0.16323 -0.16284 0.96661 D30 -3.02014 -0.00025 0.00000 -0.13299 -0.13360 3.12944 D31 1.05309 -0.00004 0.00000 -0.14379 -0.14633 0.90676 D32 -2.98417 -0.00030 0.00000 -0.15863 -0.15879 3.14023 D33 -0.85057 -0.00013 0.00000 -0.12839 -0.12955 -0.98012 D34 3.03682 0.00006 0.00000 -0.15415 -0.15485 2.88197 D35 -1.00044 -0.00021 0.00000 -0.16898 -0.16731 -1.16775 D36 1.13315 -0.00004 0.00000 -0.13875 -0.13807 0.99509 D37 0.85585 0.00014 0.00000 0.00727 0.00775 0.86361 D38 -1.15920 0.00000 0.00000 0.00410 0.00365 -1.15555 D39 3.01334 -0.00002 0.00000 0.00595 0.00544 3.01878 D40 -2.24306 -0.00002 0.00000 0.02822 0.02907 -2.21399 D41 2.02507 -0.00016 0.00000 0.02505 0.02497 2.05004 D42 -0.08558 -0.00017 0.00000 0.02690 0.02676 -0.05882 D43 -1.17185 0.00012 0.00000 0.00095 0.00333 -1.16852 D44 3.09628 -0.00002 0.00000 -0.00223 -0.00077 3.09551 D45 0.98563 -0.00004 0.00000 -0.00038 0.00102 0.98665 D46 -0.76716 -0.00021 0.00000 -0.06276 -0.06295 -0.83011 D47 -2.92720 -0.00011 0.00000 -0.06025 -0.05984 -2.98704 D48 1.25205 0.00003 0.00000 -0.05933 -0.05922 1.19283 D49 2.33225 -0.00006 0.00000 -0.08315 -0.08357 2.24868 D50 0.17221 0.00005 0.00000 -0.08064 -0.08046 0.09175 D51 -1.93173 0.00019 0.00000 -0.07971 -0.07984 -2.01157 D52 1.17188 -0.00005 0.00000 -0.05590 -0.05707 1.11481 D53 -0.98816 0.00006 0.00000 -0.05339 -0.05395 -1.04211 D54 -3.09210 0.00019 0.00000 -0.05247 -0.05333 3.13775 D55 -1.10023 0.00003 0.00000 -0.15087 -0.15065 -1.25088 D56 1.13262 0.00025 0.00000 -0.13070 -0.12854 1.00408 D57 3.03074 0.00063 0.00000 -0.11417 -0.11345 2.91729 D58 3.01885 -0.00031 0.00000 -0.15495 -0.15448 2.86436 D59 -1.03149 -0.00010 0.00000 -0.13478 -0.13238 -1.16387 D60 0.86663 0.00028 0.00000 -0.11826 -0.11728 0.74935 D61 1.01118 -0.00010 0.00000 -0.14263 -0.14324 0.86794 D62 -3.03915 0.00011 0.00000 -0.12245 -0.12113 3.12290 D63 -1.14104 0.00049 0.00000 -0.10593 -0.10604 -1.24707 D64 -0.06696 -0.00006 0.00000 0.07815 0.07802 0.01106 D65 2.11448 -0.00007 0.00000 0.08270 0.08225 2.19672 D66 -2.15659 -0.00003 0.00000 0.08397 0.08378 -2.07281 D67 -2.24563 0.00003 0.00000 0.08260 0.08291 -2.16271 D68 -0.06420 0.00001 0.00000 0.08715 0.08715 0.02295 D69 1.94793 0.00006 0.00000 0.08842 0.08868 2.03660 D70 2.02689 -0.00012 0.00000 0.08106 0.08115 2.10804 D71 -2.07486 -0.00014 0.00000 0.08560 0.08538 -1.98948 D72 -0.06274 -0.00009 0.00000 0.08687 0.08691 0.02417 D73 -0.01538 -0.00002 0.00000 0.13278 0.13317 0.11779 D74 -1.55142 -0.00004 0.00000 0.06393 0.06548 -1.48594 D75 1.68115 -0.00003 0.00000 0.06878 0.06928 1.75043 D76 1.53332 0.00003 0.00000 0.09476 0.09375 1.62707 D77 -0.00272 0.00001 0.00000 0.02591 0.02606 0.02334 D78 -3.05333 0.00002 0.00000 0.03076 0.02986 -3.02347 D79 -1.69606 0.00004 0.00000 0.08848 0.08833 -1.60773 D80 3.05108 0.00002 0.00000 0.01963 0.02064 3.07172 D81 0.00047 0.00003 0.00000 0.02448 0.02444 0.02491 D82 -1.85158 -0.00022 0.00000 -0.01002 -0.00723 -1.85881 D83 1.28507 -0.00012 0.00000 -0.01105 -0.00879 1.27627 D84 3.05773 0.00002 0.00000 -0.02771 -0.02736 3.03037 D85 -0.08881 0.00012 0.00000 -0.02875 -0.02892 -0.11773 D86 -0.00260 -0.00004 0.00000 -0.02479 -0.02537 -0.02797 D87 3.13404 0.00006 0.00000 -0.02583 -0.02693 3.10711 D88 1.84140 0.00011 0.00000 -0.00289 -0.00586 1.83554 D89 -1.30217 0.00015 0.00000 0.00113 -0.00138 -1.30355 D90 0.00181 -0.00002 0.00000 -0.01644 -0.01581 -0.01400 D91 3.14142 0.00003 0.00000 -0.01242 -0.01133 3.13010 D92 -3.05723 0.00002 0.00000 -0.00979 -0.00991 -3.06714 D93 0.08238 0.00006 0.00000 -0.00577 -0.00543 0.07695 D94 -0.00341 0.00000 0.00000 0.00063 -0.00036 -0.00377 D95 3.13975 -0.00004 0.00000 -0.00256 -0.00392 3.13584 D96 0.00370 0.00002 0.00000 0.01408 0.01491 0.01861 D97 -3.13397 -0.00006 0.00000 0.01490 0.01615 -3.11782 Item Value Threshold Converged? Maximum Force 0.003385 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.355209 0.001800 NO RMS Displacement 0.092632 0.001200 NO Predicted change in Energy=-1.671836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055981 -2.295892 -2.794261 2 6 0 3.481005 -2.277308 -3.012196 3 6 0 2.410774 0.168706 -3.091193 4 6 0 1.411221 -0.850649 -2.897794 5 1 0 1.530834 -2.886126 -3.595085 6 1 0 1.793610 -2.755311 -1.807132 7 1 0 0.734975 -0.909743 -3.795231 8 1 0 0.775249 -0.665628 -1.996578 9 6 0 4.034628 -1.464607 -4.065915 10 1 0 5.148125 -1.375540 -3.973872 11 1 0 3.805861 -1.911122 -5.073029 12 6 0 3.394746 -0.018909 -4.118255 13 1 0 4.207721 0.749804 -4.075110 14 1 0 2.915105 0.040382 -5.134851 15 1 0 2.468867 1.045932 -2.436816 16 1 0 4.154192 -2.876485 -2.385799 17 6 0 3.648346 0.000771 -0.702721 18 1 0 2.705745 0.464885 -0.413480 19 6 0 4.036060 -1.293849 -0.657926 20 1 0 3.467197 -2.163718 -0.334160 21 6 0 5.485371 -1.350373 -1.019054 22 6 0 4.821337 0.820998 -1.127379 23 8 0 5.926317 -0.039795 -1.295101 24 8 0 6.311679 -2.240733 -1.119800 25 8 0 5.008581 2.004335 -1.350704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441712 0.000000 3 C 2.507646 2.671070 0.000000 4 C 1.585926 2.516436 1.440692 0.000000 5 H 1.124933 2.124520 3.218727 2.154923 0.000000 6 H 1.119968 2.127902 3.252627 2.227893 1.811889 7 H 2.160649 3.166079 2.113534 1.125252 2.139986 8 H 2.221336 3.309094 2.137577 1.118429 2.838441 9 C 2.494631 1.441286 2.500939 2.936617 2.917427 10 H 3.435096 2.125393 3.264492 3.924017 3.938292 11 H 2.898778 2.118173 3.193685 3.404490 2.882828 12 C 2.954641 2.516182 1.434662 2.472991 3.459596 13 H 3.942946 3.289576 2.129504 3.430442 4.540500 14 H 3.416816 3.193367 2.108876 2.839019 3.584904 15 H 3.386153 3.521279 1.095951 2.219941 4.205066 16 H 2.215044 1.097528 3.579144 3.448194 2.888680 17 C 3.490677 3.248279 2.695289 3.247767 4.602587 18 H 3.702999 3.856679 2.710142 3.094873 4.767840 19 C 3.080379 2.611104 3.271301 3.478968 4.175932 20 H 2.839208 2.680479 3.762640 3.538843 3.860701 21 C 3.975687 2.974778 4.006807 4.514210 4.963148 22 C 4.487839 3.866332 3.176926 4.190187 5.537125 23 O 4.724083 3.732885 3.953284 4.859239 5.719423 24 O 4.573602 3.405175 4.990876 5.395192 5.422181 25 O 5.412361 4.840094 3.625939 4.846176 6.406917 6 7 8 9 10 6 H 0.000000 7 H 2.911936 0.000000 8 H 2.332322 1.815590 0.000000 9 C 3.433683 3.356912 3.942597 0.000000 10 H 4.225080 4.441258 4.851362 1.120839 0.000000 11 H 3.927836 3.473596 4.494487 1.125161 1.815672 12 C 3.923369 2.823528 3.432422 1.581845 2.221629 13 H 4.822602 3.859066 4.255068 2.221185 2.326305 14 H 4.488582 2.729522 3.863443 2.158923 2.887748 15 H 3.911767 2.945562 2.447772 3.377629 3.924856 16 H 2.433492 4.188748 4.056678 2.197836 2.400565 17 C 3.500822 4.345156 3.220689 3.688850 3.852791 18 H 3.625454 4.148466 2.740633 4.339257 4.693482 19 C 2.912924 4.570272 3.580439 3.412265 3.498408 20 H 2.306626 4.584376 3.500642 3.838844 4.085859 21 C 4.027905 5.519744 4.858979 3.376546 2.974108 22 C 4.734890 5.177958 4.397316 3.804983 3.610276 23 O 4.971465 5.827306 5.236147 3.644994 3.092832 24 O 4.598930 6.326855 5.822521 3.803541 3.201272 25 O 5.761822 5.721125 5.046479 4.511598 4.280659 11 12 13 14 15 11 H 0.000000 12 C 2.158953 0.000000 13 H 2.870167 1.119692 0.000000 14 H 2.146074 1.125628 1.815816 0.000000 15 H 4.181069 2.195080 2.407345 2.913701 0.000000 16 H 2.876537 3.426938 4.000826 4.195323 4.269458 17 C 4.772812 3.424992 3.499565 4.492548 2.343206 18 H 5.344816 3.799228 3.967952 4.745037 2.118399 19 C 4.463984 3.743078 3.985365 4.804121 3.330934 20 H 4.757665 4.350267 4.799134 5.311261 3.964804 21 C 4.423788 3.968445 3.922067 5.047797 4.105073 22 C 4.905489 3.418471 3.011762 4.505876 2.701728 23 O 4.719209 3.792029 3.362363 4.880318 3.799510 24 O 4.692098 4.736638 4.701469 5.732437 5.225314 25 O 5.534712 3.789105 3.104450 4.749686 2.923751 16 17 18 19 20 16 H 0.000000 17 C 3.371533 0.000000 18 H 4.141593 1.089752 0.000000 19 C 2.346111 1.352173 2.218702 0.000000 20 H 2.277986 2.203103 2.737819 1.088623 0.000000 21 C 2.443164 2.302242 3.374642 1.494695 2.281148 22 C 3.962334 1.492988 2.261017 2.304263 3.372153 23 O 3.518076 2.354084 3.376988 2.356208 3.388469 24 O 2.581024 3.505944 4.563115 2.507660 2.951989 25 O 5.061996 2.506868 2.924269 3.507671 4.558716 21 22 23 24 25 21 C 0.000000 22 C 2.273220 0.000000 23 O 1.410053 1.410701 0.000000 24 O 1.218883 3.405199 2.241286 0.000000 25 O 3.404613 1.218696 2.241384 4.446570 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.277265 0.951834 -0.721321 2 6 0 -1.292037 1.319750 0.264832 3 6 0 -1.510982 -1.327942 -0.011587 4 6 0 -2.448761 -0.619920 -0.845176 5 1 0 -3.300624 1.314881 -0.427367 6 1 0 -2.039469 1.384925 -1.726414 7 1 0 -3.502065 -0.814355 -0.500302 8 1 0 -2.376918 -0.914579 -1.921697 9 6 0 -1.247345 0.625803 1.527268 10 1 0 -0.307506 0.859741 2.091410 11 1 0 -2.120323 0.920557 2.173037 12 6 0 -1.385665 -0.941540 1.364366 13 1 0 -0.524512 -1.446000 1.871953 14 1 0 -2.322920 -1.202139 1.930651 15 1 0 -0.856510 -2.106933 -0.418954 16 1 0 -0.572625 2.125073 0.068699 17 6 0 0.769204 -0.657159 -1.282564 18 1 0 0.328238 -1.346727 -2.002012 19 6 0 0.748215 0.694174 -1.239791 20 1 0 0.258996 1.388994 -1.920224 21 6 0 1.650254 1.131092 -0.130944 22 6 0 1.655817 -1.141518 -0.183325 23 8 0 2.185776 -0.018324 0.485747 24 8 0 1.994519 2.208816 0.322562 25 8 0 1.990658 -2.236851 0.233025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1520042 0.7303504 0.5978006 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4692926864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999485 -0.031317 -0.000240 0.006943 Ang= -3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.612600633076E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 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 -0.000426940 0.000364795 -0.000776606 2 6 0.000158914 -0.002614326 0.001016350 3 6 -0.003172934 0.002785969 0.005849865 4 6 -0.000231559 -0.000588971 0.000393746 5 1 0.000122504 0.000350841 -0.000424722 6 1 -0.000270084 -0.000166491 -0.000217218 7 1 -0.000209864 -0.000271469 0.000150087 8 1 0.000428095 0.000146203 0.000220646 9 6 0.000572649 -0.000561696 -0.000407235 10 1 0.000030800 0.000040674 -0.000261481 11 1 -0.000463401 0.000664696 -0.000104662 12 6 0.003576539 -0.000835751 -0.004985539 13 1 0.000348293 -0.000049033 0.000237680 14 1 0.000556653 -0.000281642 -0.000486721 15 1 -0.001177495 0.000119042 -0.000673896 16 1 -0.001125456 -0.000208047 -0.000464944 17 6 -0.002695101 0.011571458 -0.001414797 18 1 -0.000616301 -0.001167717 0.000196837 19 6 0.003408265 -0.007033331 0.000482900 20 1 0.001078941 -0.001821632 0.000351592 21 6 -0.000310311 0.000212571 0.000410149 22 6 0.000244991 -0.000180486 0.000570827 23 8 -0.000232738 -0.000342491 -0.000022655 24 8 0.000312115 0.000160307 0.000244360 25 8 0.000093425 -0.000293472 0.000115438 ------------------------------------------------------------------- Cartesian Forces: Max 0.011571458 RMS 0.002060479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008891245 RMS 0.000962425 Search for a saddle point. Step number 59 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01079 -0.00051 0.00149 0.00210 0.00452 Eigenvalues --- 0.00733 0.01056 0.01243 0.01364 0.01932 Eigenvalues --- 0.02091 0.02679 0.02912 0.02991 0.03424 Eigenvalues --- 0.03460 0.03626 0.03663 0.03746 0.03859 Eigenvalues --- 0.03897 0.04052 0.04106 0.04288 0.04718 Eigenvalues --- 0.05098 0.05126 0.05534 0.05613 0.06352 Eigenvalues --- 0.06869 0.06978 0.07243 0.08112 0.08312 Eigenvalues --- 0.09017 0.09416 0.10997 0.11723 0.14648 Eigenvalues --- 0.17500 0.18932 0.21649 0.27109 0.30927 Eigenvalues --- 0.31431 0.32101 0.32203 0.32301 0.32595 Eigenvalues --- 0.32746 0.33438 0.33665 0.33696 0.34415 Eigenvalues --- 0.34459 0.36197 0.39874 0.40431 0.41134 Eigenvalues --- 0.45551 0.46835 0.55304 0.57025 0.64298 Eigenvalues --- 1.07794 1.17028 1.43328 1.47744 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 -0.53296 -0.48058 0.21161 0.19939 -0.19599 D40 D49 D50 D23 D42 1 -0.19495 0.18709 0.18006 -0.16939 -0.16290 RFO step: Lambda0=1.286005858D-05 Lambda=-1.50602598D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07330566 RMS(Int)= 0.00306483 Iteration 2 RMS(Cart)= 0.00378402 RMS(Int)= 0.00083786 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00083784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72444 0.00077 0.00000 -0.00292 -0.00271 2.72174 R2 2.99697 0.00096 0.00000 -0.00151 -0.00086 2.99611 R3 2.12582 0.00006 0.00000 0.00085 0.00085 2.12667 R4 2.11643 -0.00006 0.00000 -0.00125 -0.00125 2.11518 R5 2.72364 0.00156 0.00000 -0.00247 -0.00268 2.72095 R6 2.07403 -0.00084 0.00000 -0.00399 -0.00399 2.07004 R7 4.93427 0.00165 0.00000 0.13685 0.13691 5.07118 R8 2.72251 0.00097 0.00000 0.00234 0.00265 2.72517 R9 2.71112 0.00631 0.00000 0.02142 0.02129 2.73241 R10 2.07105 -0.00037 0.00000 -0.00385 -0.00385 2.06719 R11 5.09336 -0.00028 0.00000 -0.04045 -0.04059 5.05277 R12 2.12642 0.00002 0.00000 0.00076 0.00076 2.12718 R13 2.11352 -0.00004 0.00000 0.00175 0.00175 2.11528 R14 2.11808 0.00001 0.00000 -0.00003 -0.00003 2.11805 R15 2.12625 -0.00008 0.00000 -0.00012 -0.00012 2.12613 R16 2.98925 0.00026 0.00000 0.00669 0.00620 2.99545 R17 2.11591 0.00023 0.00000 -0.00176 -0.00176 2.11415 R18 2.12713 0.00019 0.00000 -0.00074 -0.00074 2.12639 R19 2.05933 0.00009 0.00000 -0.00027 -0.00027 2.05906 R20 2.55524 0.00889 0.00000 0.02547 0.02487 2.58010 R21 2.82134 -0.00059 0.00000 -0.00425 -0.00424 2.81710 R22 2.05720 0.00100 0.00000 0.00292 0.00292 2.06012 R23 2.82456 -0.00064 0.00000 -0.00691 -0.00717 2.81740 R24 2.66461 0.00052 0.00000 -0.00054 -0.00031 2.66431 R25 2.30336 0.00007 0.00000 0.00025 0.00025 2.30361 R26 2.66584 0.00082 0.00000 -0.00079 -0.00039 2.66545 R27 2.30300 -0.00029 0.00000 -0.00011 -0.00011 2.30289 A1 1.96084 0.00056 0.00000 0.00158 -0.00293 1.95791 A2 1.93968 -0.00020 0.00000 -0.00985 -0.00858 1.93110 A3 1.94989 -0.00002 0.00000 0.00821 0.00935 1.95924 A4 1.81510 -0.00030 0.00000 0.00381 0.00475 1.81985 A5 1.91359 -0.00021 0.00000 -0.00930 -0.00736 1.90623 A6 1.87849 0.00014 0.00000 0.00520 0.00456 1.88304 A7 2.09146 -0.00052 0.00000 -0.00802 -0.00903 2.08243 A8 2.10942 0.00045 0.00000 0.00254 0.00368 2.11310 A9 1.64955 -0.00008 0.00000 0.03852 0.03786 1.68741 A10 2.08231 0.00006 0.00000 0.00551 0.00504 2.08734 A11 1.94459 0.00029 0.00000 -0.03994 -0.03913 1.90546 A12 1.11591 0.00020 0.00000 -0.02212 -0.02191 1.09400 A13 2.07079 -0.00112 0.00000 -0.00525 -0.00641 2.06438 A14 2.12112 0.00037 0.00000 -0.00608 -0.00495 2.11617 A15 1.72695 0.00020 0.00000 -0.03458 -0.03481 1.69214 A16 2.08951 0.00076 0.00000 0.01312 0.01268 2.10220 A17 1.88739 0.00030 0.00000 0.04502 0.04559 1.93298 A18 1.04305 -0.00004 0.00000 0.02049 0.02032 1.06337 A19 1.95140 0.00066 0.00000 0.01478 0.01028 1.96167 A20 1.82196 -0.00076 0.00000 -0.01165 -0.01036 1.81160 A21 1.90639 0.00022 0.00000 0.00844 0.01004 1.91643 A22 1.92522 0.00010 0.00000 0.00516 0.00604 1.93126 A23 1.96669 -0.00043 0.00000 -0.01263 -0.01117 1.95552 A24 1.88558 0.00017 0.00000 -0.00446 -0.00512 1.88046 A25 1.94590 -0.00023 0.00000 -0.00018 0.00068 1.94659 A26 1.93106 0.00004 0.00000 0.00733 0.00814 1.93920 A27 1.96508 0.00115 0.00000 0.00457 0.00146 1.96654 A28 1.88286 0.00023 0.00000 -0.00245 -0.00293 1.87994 A29 1.90918 -0.00028 0.00000 0.00170 0.00285 1.91202 A30 1.82433 -0.00098 0.00000 -0.01188 -0.01106 1.81327 A31 1.95333 -0.00056 0.00000 -0.00095 -0.00383 1.94949 A32 1.96126 0.00008 0.00000 0.00259 0.00347 1.96472 A33 1.92560 0.00073 0.00000 0.00364 0.00427 1.92987 A34 1.90972 0.00038 0.00000 -0.00523 -0.00401 1.90570 A35 1.82388 -0.00057 0.00000 -0.00334 -0.00271 1.82117 A36 1.88391 -0.00009 0.00000 0.00299 0.00254 1.88645 A37 1.38117 -0.00015 0.00000 -0.03065 -0.03046 1.35072 A38 1.79330 -0.00033 0.00000 0.02419 0.02350 1.81680 A39 1.64533 0.00108 0.00000 0.02996 0.03032 1.67565 A40 2.27442 -0.00030 0.00000 -0.02308 -0.02335 2.25107 A41 2.11893 0.00125 0.00000 0.02796 0.02832 2.14725 A42 1.88615 -0.00097 0.00000 -0.00623 -0.00645 1.87969 A43 1.84397 -0.00058 0.00000 -0.02852 -0.02881 1.81516 A44 1.42641 -0.00022 0.00000 -0.02993 -0.02911 1.39730 A45 1.54483 0.00120 0.00000 0.04758 0.04787 1.59270 A46 2.24601 0.00070 0.00000 0.01940 0.01794 2.26395 A47 1.88203 -0.00069 0.00000 -0.00062 0.00009 1.88212 A48 2.15116 -0.00003 0.00000 -0.01745 -0.01681 2.13434 A49 1.89164 -0.00013 0.00000 0.00096 0.00042 1.89207 A50 2.35312 0.00037 0.00000 0.00175 0.00200 2.35512 A51 2.03841 -0.00023 0.00000 -0.00269 -0.00245 2.03596 A52 1.89019 -0.00008 0.00000 0.00325 0.00313 1.89331 A53 2.35503 0.00018 0.00000 -0.00110 -0.00104 2.35399 A54 2.03796 -0.00010 0.00000 -0.00214 -0.00208 2.03588 A55 1.87436 0.00188 0.00000 0.00286 0.00298 1.87734 D1 -0.73617 -0.00009 0.00000 -0.09977 -0.09897 -0.83515 D2 2.40681 0.00009 0.00000 -0.12736 -0.12717 2.27965 D3 1.32107 0.00000 0.00000 -0.12496 -0.12419 1.19688 D4 1.28945 -0.00024 0.00000 -0.10038 -0.10038 1.18907 D5 -1.85075 -0.00007 0.00000 -0.12797 -0.12857 -1.97932 D6 -2.93649 -0.00015 0.00000 -0.12556 -0.12560 -3.06208 D7 -2.89528 -0.00022 0.00000 -0.09494 -0.09415 -2.98943 D8 0.24771 -0.00005 0.00000 -0.12254 -0.12235 0.12536 D9 -0.83803 -0.00013 0.00000 -0.12013 -0.11937 -0.95740 D10 -0.07286 0.00002 0.00000 0.16200 0.16234 0.08948 D11 2.00839 0.00003 0.00000 0.16880 0.16859 2.17698 D12 -2.26171 -0.00006 0.00000 0.16154 0.16189 -2.09982 D13 -2.17219 0.00016 0.00000 0.17065 0.17126 -2.00093 D14 -0.09094 0.00017 0.00000 0.17745 0.17751 0.08657 D15 1.92215 0.00008 0.00000 0.17019 0.17081 2.09295 D16 2.10635 0.00024 0.00000 0.16683 0.16687 2.27322 D17 -2.09559 0.00025 0.00000 0.17363 0.17312 -1.92247 D18 -0.08250 0.00016 0.00000 0.16638 0.16642 0.08391 D19 2.92497 0.00004 0.00000 -0.05179 -0.05256 2.87240 D20 -1.26274 0.00021 0.00000 -0.05007 -0.05031 -1.31305 D21 0.77152 -0.00027 0.00000 -0.05729 -0.05793 0.71359 D22 -0.21800 -0.00013 0.00000 -0.02462 -0.02479 -0.24279 D23 1.87748 0.00004 0.00000 -0.02291 -0.02253 1.85495 D24 -2.37145 -0.00044 0.00000 -0.03012 -0.03015 -2.40160 D25 1.02597 0.00025 0.00000 -0.06760 -0.06760 0.95836 D26 3.12144 0.00042 0.00000 -0.06588 -0.06535 3.05610 D27 -1.12748 -0.00006 0.00000 -0.07310 -0.07297 -1.20045 D28 -1.26686 0.00074 0.00000 0.02216 0.02358 -1.24327 D29 0.96661 0.00139 0.00000 0.03410 0.03588 1.00249 D30 3.12944 0.00115 0.00000 0.01102 0.01264 -3.14110 D31 0.90676 0.00021 0.00000 0.01889 0.01835 0.92511 D32 3.14023 0.00086 0.00000 0.03083 0.03064 -3.11232 D33 -0.98012 0.00063 0.00000 0.00775 0.00740 -0.97272 D34 2.88197 0.00023 0.00000 0.03487 0.03518 2.91715 D35 -1.16775 0.00088 0.00000 0.04681 0.04747 -1.12027 D36 0.99509 0.00064 0.00000 0.02373 0.02423 1.01932 D37 0.86361 -0.00064 0.00000 -0.09896 -0.09925 0.76435 D38 -1.15555 -0.00017 0.00000 -0.09670 -0.09647 -1.25203 D39 3.01878 -0.00017 0.00000 -0.08605 -0.08661 2.93217 D40 -2.21399 -0.00067 0.00000 -0.13191 -0.13161 -2.34560 D41 2.05004 -0.00020 0.00000 -0.12964 -0.12883 1.92121 D42 -0.05882 -0.00020 0.00000 -0.11899 -0.11896 -0.17778 D43 -1.16852 -0.00065 0.00000 -0.12792 -0.12827 -1.29678 D44 3.09551 -0.00018 0.00000 -0.12566 -0.12549 2.97002 D45 0.98665 -0.00018 0.00000 -0.11500 -0.11562 0.87103 D46 -0.83011 0.00055 0.00000 -0.05598 -0.05521 -0.88532 D47 -2.98704 0.00042 0.00000 -0.05031 -0.04962 -3.03665 D48 1.19283 -0.00003 0.00000 -0.05840 -0.05822 1.13461 D49 2.24868 0.00056 0.00000 -0.02435 -0.02378 2.22490 D50 0.09175 0.00043 0.00000 -0.01869 -0.01819 0.07356 D51 -2.01157 -0.00002 0.00000 -0.02678 -0.02679 -2.03837 D52 1.11481 0.00039 0.00000 -0.07074 -0.07087 1.04394 D53 -1.04211 0.00025 0.00000 -0.06508 -0.06528 -1.10739 D54 3.13775 -0.00019 0.00000 -0.07317 -0.07389 3.06386 D55 -1.25088 -0.00008 0.00000 0.04484 0.04353 -1.20734 D56 1.00408 -0.00038 0.00000 0.01545 0.01341 1.01749 D57 2.91729 -0.00116 0.00000 0.02084 0.01961 2.93690 D58 2.86436 0.00097 0.00000 0.04957 0.05038 2.91474 D59 -1.16387 0.00066 0.00000 0.02019 0.02025 -1.14361 D60 0.74935 -0.00011 0.00000 0.02558 0.02645 0.77580 D61 0.86794 0.00024 0.00000 0.05450 0.05425 0.92220 D62 3.12290 -0.00007 0.00000 0.02511 0.02413 -3.13616 D63 -1.24707 -0.00084 0.00000 0.03051 0.03033 -1.21674 D64 0.01106 0.00012 0.00000 0.12890 0.12872 0.13978 D65 2.19672 0.00011 0.00000 0.12769 0.12752 2.32424 D66 -2.07281 -0.00011 0.00000 0.12706 0.12726 -1.94555 D67 -2.16271 -0.00019 0.00000 0.12460 0.12465 -2.03806 D68 0.02295 -0.00020 0.00000 0.12340 0.12344 0.14639 D69 2.03660 -0.00042 0.00000 0.12276 0.12318 2.15979 D70 2.10804 0.00018 0.00000 0.13274 0.13238 2.24042 D71 -1.98948 0.00016 0.00000 0.13153 0.13117 -1.85831 D72 0.02417 -0.00006 0.00000 0.13090 0.13091 0.15508 D73 0.11779 -0.00010 0.00000 -0.00690 -0.00678 0.11101 D74 -1.48594 0.00045 0.00000 0.04969 0.05032 -1.43561 D75 1.75043 0.00081 0.00000 0.03521 0.03551 1.78594 D76 1.62707 -0.00063 0.00000 -0.03125 -0.03175 1.59532 D77 0.02334 -0.00008 0.00000 0.02535 0.02536 0.04870 D78 -3.02347 0.00028 0.00000 0.01086 0.01054 -3.01293 D79 -1.60773 -0.00089 0.00000 -0.04662 -0.04668 -1.65441 D80 3.07172 -0.00033 0.00000 0.00998 0.01043 3.08215 D81 0.02491 0.00002 0.00000 -0.00450 -0.00439 0.02052 D82 -1.85881 0.00016 0.00000 -0.02704 -0.02654 -1.88535 D83 1.27627 0.00022 0.00000 -0.02355 -0.02306 1.25321 D84 3.03037 -0.00028 0.00000 -0.00837 -0.00870 3.02167 D85 -0.11773 -0.00022 0.00000 -0.00488 -0.00522 -0.12296 D86 -0.02797 0.00003 0.00000 0.00840 0.00829 -0.01968 D87 3.10711 0.00010 0.00000 0.01190 0.01177 3.11888 D88 1.83554 -0.00030 0.00000 -0.01530 -0.01529 1.82025 D89 -1.30355 -0.00041 0.00000 -0.02716 -0.02717 -1.33072 D90 -0.01400 -0.00004 0.00000 -0.00080 -0.00088 -0.01488 D91 3.13010 -0.00015 0.00000 -0.01266 -0.01276 3.11734 D92 -3.06714 0.00024 0.00000 -0.01671 -0.01658 -3.08373 D93 0.07695 0.00013 0.00000 -0.02857 -0.02846 0.04849 D94 -0.00377 0.00006 0.00000 0.00606 0.00607 0.00230 D95 3.13584 0.00015 0.00000 0.01549 0.01548 -3.13187 D96 0.01861 -0.00001 0.00000 -0.00856 -0.00855 0.01006 D97 -3.11782 -0.00006 0.00000 -0.01133 -0.01130 -3.12913 Item Value Threshold Converged? Maximum Force 0.008891 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.310475 0.001800 NO RMS Displacement 0.073198 0.001200 NO Predicted change in Energy=-1.179694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.028477 -2.306760 -2.874749 2 6 0 3.458654 -2.302199 -3.044984 3 6 0 2.421913 0.170185 -3.088173 4 6 0 1.426269 -0.840772 -2.830689 5 1 0 1.525144 -2.786936 -3.759381 6 1 0 1.712687 -2.862576 -1.955949 7 1 0 0.646760 -0.846249 -3.642744 8 1 0 0.901952 -0.675317 -1.855662 9 6 0 4.044221 -1.474991 -4.067750 10 1 0 5.147461 -1.350227 -3.914307 11 1 0 3.888984 -1.921932 -5.088532 12 6 0 3.358062 -0.049595 -4.168001 13 1 0 4.151342 0.737855 -4.215526 14 1 0 2.823092 -0.066694 -5.157786 15 1 0 2.492181 1.068437 -2.467812 16 1 0 4.107442 -2.897756 -2.393583 17 6 0 3.654834 0.020696 -0.720301 18 1 0 2.691894 0.459052 -0.459840 19 6 0 4.056561 -1.281486 -0.636227 20 1 0 3.495469 -2.165311 -0.332095 21 6 0 5.515106 -1.330061 -0.941314 22 6 0 4.840233 0.836420 -1.109842 23 8 0 5.954164 -0.020946 -1.226336 24 8 0 6.356874 -2.210716 -0.984606 25 8 0 5.033752 2.017908 -1.337254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440281 0.000000 3 C 2.517061 2.681302 0.000000 4 C 1.585471 2.512426 1.442095 0.000000 5 H 1.125383 2.117497 3.162164 2.158658 0.000000 6 H 1.119307 2.132703 3.313996 2.221463 1.814735 7 H 2.152220 3.222400 2.119400 1.125655 2.133408 8 H 2.229171 3.255451 2.131722 1.119357 2.910576 9 C 2.485622 1.439865 2.509593 2.964157 2.856928 10 H 3.423989 2.124628 3.228430 3.909098 3.899912 11 H 2.917262 2.122706 3.245102 3.511657 2.846509 12 C 2.921489 2.519030 1.445928 2.479152 3.319578 13 H 3.946381 3.330453 2.141051 3.440329 4.419178 14 H 3.295689 3.140917 2.121403 2.822356 3.322638 15 H 3.431119 3.553644 1.093912 2.216512 4.179380 16 H 2.214248 1.095416 3.568714 3.407482 2.923346 17 C 3.564230 3.292184 2.673810 3.187847 4.653427 18 H 3.731169 3.859455 2.657907 2.985343 4.773334 19 C 3.189873 2.683553 3.285036 3.453741 4.292848 20 H 2.938905 2.716590 3.768691 3.504136 4.001861 21 C 4.104716 3.098301 4.053095 4.530753 5.097429 22 C 4.571701 3.937571 3.194673 4.174858 5.580196 23 O 4.832518 3.839162 3.997470 4.873181 5.803726 24 O 4.724076 3.557135 5.057431 5.440188 5.601520 25 O 5.486193 4.905160 3.647122 4.839042 6.423671 6 7 8 9 10 6 H 0.000000 7 H 2.836733 0.000000 8 H 2.334834 1.813286 0.000000 9 C 3.438189 3.481191 3.925133 0.000000 10 H 4.233207 4.536965 4.766327 1.120825 0.000000 11 H 3.928633 3.709369 4.574699 1.125101 1.813674 12 C 3.938693 2.874320 3.430878 1.585124 2.226646 13 H 4.900595 3.888388 4.257294 2.220361 2.333039 14 H 4.393372 2.763961 3.868491 2.159314 2.931960 15 H 4.040109 2.907244 2.438080 3.381961 3.872053 16 H 2.434669 4.212530 3.937482 2.197974 2.406052 17 C 3.689447 4.282613 3.058078 3.687020 3.782729 18 H 3.772320 4.002157 2.537519 4.311186 4.608323 19 C 3.120137 4.566762 3.435989 3.436997 3.455517 20 H 2.510258 4.562398 3.356735 3.838332 4.028112 21 C 4.223325 5.588612 4.748253 3.458194 2.995706 22 C 4.917318 5.179979 4.283883 3.837379 3.569431 23 O 5.157259 5.889711 5.133137 3.719645 3.105309 24 O 4.789249 6.444601 5.733443 3.923702 3.284246 25 O 5.935603 5.724017 4.959231 4.542590 4.242459 11 12 13 14 15 11 H 0.000000 12 C 2.152883 0.000000 13 H 2.811662 1.118762 0.000000 14 H 2.140755 1.125238 1.816426 0.000000 15 H 4.214445 2.211423 2.432407 2.938364 0.000000 16 H 2.874493 3.438336 4.066826 4.159962 4.283137 17 C 4.786447 3.461163 3.602421 4.515607 2.345915 18 H 5.341058 3.801705 4.038922 4.729092 2.107887 19 C 4.501253 3.805113 4.110730 4.841659 3.365134 20 H 4.778890 4.382843 4.892809 5.305053 4.003124 21 C 4.493773 4.087045 4.105678 5.159619 4.149827 22 C 4.933899 3.512006 3.182696 4.611976 2.722364 23 O 4.774440 3.923513 3.572282 5.026132 3.835798 24 O 4.797509 4.878250 4.898703 5.873660 5.280966 25 O 5.559219 3.885309 3.271334 4.881500 2.939258 16 17 18 19 20 16 H 0.000000 17 C 3.394420 0.000000 18 H 4.124475 1.089609 0.000000 19 C 2.388141 1.365332 2.218761 0.000000 20 H 2.271722 2.225922 2.747605 1.090168 0.000000 21 C 2.558958 2.309546 3.376872 1.490903 2.268859 22 C 4.016098 1.490745 2.276020 2.307375 3.379892 23 O 3.612323 2.354724 3.385309 2.353314 3.382772 24 O 2.741749 3.514268 4.564550 2.505250 2.935212 25 O 5.112497 2.504177 2.946894 3.511743 4.569024 21 22 23 24 25 21 C 0.000000 22 C 2.275411 0.000000 23 O 1.409890 1.410493 0.000000 24 O 1.219017 3.406012 2.239576 0.000000 25 O 3.405490 1.218638 2.239730 4.444803 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.351660 0.964963 -0.688193 2 6 0 -1.351595 1.337377 0.279064 3 6 0 -1.521228 -1.319931 -0.036088 4 6 0 -2.401953 -0.602049 -0.924123 5 1 0 -3.381201 1.222267 -0.313591 6 1 0 -2.204264 1.480918 -1.670492 7 1 0 -3.476075 -0.869900 -0.720121 8 1 0 -2.191739 -0.830578 -1.999551 9 6 0 -1.280985 0.626776 1.529374 10 1 0 -0.311328 0.819066 2.057615 11 1 0 -2.113945 0.936816 2.219232 12 6 0 -1.490695 -0.934965 1.357317 13 1 0 -0.701706 -1.477842 1.935598 14 1 0 -2.483857 -1.138369 1.845596 15 1 0 -0.868323 -2.116022 -0.405677 16 1 0 -0.630075 2.134155 0.068135 17 6 0 0.768524 -0.663456 -1.250721 18 1 0 0.296681 -1.326734 -1.975064 19 6 0 0.782851 0.701408 -1.217980 20 1 0 0.296567 1.419187 -1.878881 21 6 0 1.711965 1.122424 -0.130652 22 6 0 1.666406 -1.152260 -0.165733 23 8 0 2.227798 -0.035131 0.487224 24 8 0 2.100959 2.193245 0.302970 25 8 0 1.993679 -2.249950 0.250257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1527759 0.7073193 0.5816115 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.1660627501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.002105 0.004567 0.003673 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.659546342558E-02 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9999 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 0.000069164 -0.000355880 0.000239823 2 6 -0.001025636 -0.001425841 0.000979472 3 6 0.001861694 -0.001502973 -0.004471155 4 6 -0.000323803 0.000865709 -0.000227870 5 1 -0.000038014 0.000347833 -0.000050654 6 1 0.000120034 0.000108931 -0.000030273 7 1 0.000057533 0.000034834 0.000094580 8 1 0.000379382 -0.000293143 0.000111927 9 6 0.001046288 0.002512183 -0.001447510 10 1 0.000109535 -0.000052865 -0.000154286 11 1 -0.000357540 -0.000017894 0.000063810 12 6 -0.002361226 -0.000561672 0.003719937 13 1 -0.000025293 -0.000100141 0.000498913 14 1 -0.000099969 0.000046501 0.000401527 15 1 0.000696581 0.000511039 -0.000561992 16 1 0.000107506 0.000468720 0.001217993 17 6 0.001768384 -0.008735120 0.001545623 18 1 0.000281253 0.000256983 -0.000394098 19 6 -0.002378844 0.005820558 -0.001093149 20 1 0.000047880 0.000808806 0.000052004 21 6 0.000282792 0.000421758 -0.000296618 22 6 0.000035578 0.000320371 0.000270087 23 8 0.000146917 0.000342618 -0.000165267 24 8 -0.000398983 0.000104817 -0.000332026 25 8 -0.000001212 0.000073869 0.000029199 ------------------------------------------------------------------- Cartesian Forces: Max 0.008735120 RMS 0.001584764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006545446 RMS 0.000710763 Search for a saddle point. Step number 60 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 52 53 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01104 -0.00045 0.00123 0.00214 0.00440 Eigenvalues --- 0.00760 0.01065 0.01244 0.01363 0.01934 Eigenvalues --- 0.02097 0.02673 0.02914 0.03021 0.03414 Eigenvalues --- 0.03464 0.03630 0.03663 0.03748 0.03856 Eigenvalues --- 0.03895 0.04068 0.04093 0.04302 0.04732 Eigenvalues --- 0.05103 0.05131 0.05535 0.05616 0.06355 Eigenvalues --- 0.06867 0.06974 0.07239 0.08111 0.08310 Eigenvalues --- 0.09014 0.09417 0.11004 0.11749 0.14649 Eigenvalues --- 0.17507 0.18952 0.21652 0.27144 0.30935 Eigenvalues --- 0.31434 0.32101 0.32203 0.32301 0.32595 Eigenvalues --- 0.32746 0.33448 0.33672 0.33701 0.34413 Eigenvalues --- 0.34457 0.36178 0.39925 0.40432 0.41158 Eigenvalues --- 0.45513 0.46879 0.55290 0.57034 0.64355 Eigenvalues --- 1.07806 1.16963 1.43331 1.47692 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D49 1 -0.53704 -0.48162 0.21431 0.19574 0.19036 D41 D40 D50 D23 D5 1 -0.18848 -0.18738 0.18184 -0.16423 0.16129 RFO step: Lambda0=8.243520460D-06 Lambda=-6.31585358D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09312009 RMS(Int)= 0.00331015 Iteration 2 RMS(Cart)= 0.00439006 RMS(Int)= 0.00084848 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00084847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72174 -0.00045 0.00000 0.00013 0.00022 2.72196 R2 2.99611 -0.00059 0.00000 0.00351 0.00360 2.99971 R3 2.12667 -0.00009 0.00000 -0.00039 -0.00039 2.12628 R4 2.11518 -0.00011 0.00000 -0.00001 -0.00001 2.11518 R5 2.72095 0.00154 0.00000 -0.00267 -0.00257 2.71838 R6 2.07004 0.00053 0.00000 0.00058 0.00058 2.07061 R7 5.07118 -0.00106 0.00000 -0.00335 -0.00351 5.06767 R8 2.72517 -0.00060 0.00000 -0.00251 -0.00254 2.72263 R9 2.73241 -0.00454 0.00000 -0.00616 -0.00597 2.72643 R10 2.06719 0.00015 0.00000 0.00235 0.00235 2.06955 R11 5.05277 0.00077 0.00000 -0.00012 -0.00019 5.05258 R12 2.12718 -0.00011 0.00000 -0.00065 -0.00065 2.12653 R13 2.11528 -0.00012 0.00000 -0.00081 -0.00081 2.11447 R14 2.11805 0.00008 0.00000 -0.00100 -0.00100 2.11705 R15 2.12613 0.00000 0.00000 0.00012 0.00012 2.12625 R16 2.99545 -0.00114 0.00000 -0.00220 -0.00183 2.99362 R17 2.11415 -0.00011 0.00000 0.00191 0.00191 2.11606 R18 2.12639 -0.00031 0.00000 -0.00007 -0.00007 2.12632 R19 2.05906 -0.00024 0.00000 0.00015 0.00015 2.05921 R20 2.58010 -0.00655 0.00000 -0.00645 -0.00686 2.57325 R21 2.81710 0.00050 0.00000 0.00190 0.00190 2.81899 R22 2.06012 -0.00067 0.00000 -0.00065 -0.00065 2.05947 R23 2.81740 0.00051 0.00000 0.00110 0.00113 2.81853 R24 2.66431 -0.00049 0.00000 0.00053 0.00050 2.66481 R25 2.30361 -0.00034 0.00000 -0.00043 -0.00043 2.30318 R26 2.66545 -0.00089 0.00000 -0.00026 -0.00031 2.66513 R27 2.30289 0.00007 0.00000 0.00016 0.00016 2.30306 A1 1.95791 -0.00046 0.00000 0.00535 0.00322 1.96113 A2 1.93110 0.00034 0.00000 0.00200 0.00251 1.93361 A3 1.95924 -0.00003 0.00000 -0.00384 -0.00320 1.95603 A4 1.81985 -0.00003 0.00000 -0.00678 -0.00579 1.81406 A5 1.90623 0.00017 0.00000 0.00267 0.00307 1.90930 A6 1.88304 0.00003 0.00000 0.00031 -0.00001 1.88303 A7 2.08243 0.00005 0.00000 0.00017 -0.00024 2.08219 A8 2.11310 -0.00015 0.00000 -0.00134 -0.00117 2.11193 A9 1.68741 0.00037 0.00000 0.00789 0.00762 1.69503 A10 2.08734 0.00009 0.00000 0.00076 0.00086 2.08820 A11 1.90546 -0.00068 0.00000 -0.00019 -0.00113 1.90433 A12 1.09400 -0.00014 0.00000 -0.02350 -0.02257 1.07143 A13 2.06438 0.00078 0.00000 0.00840 0.00793 2.07232 A14 2.11617 -0.00014 0.00000 -0.00087 -0.00055 2.11562 A15 1.69214 -0.00027 0.00000 0.00974 0.00959 1.70173 A16 2.10220 -0.00065 0.00000 -0.00781 -0.00771 2.09449 A17 1.93298 -0.00041 0.00000 -0.01974 -0.02060 1.91238 A18 1.06337 0.00042 0.00000 -0.00201 -0.00117 1.06221 A19 1.96167 -0.00014 0.00000 0.00021 -0.00208 1.95960 A20 1.81160 0.00027 0.00000 0.00050 0.00149 1.81309 A21 1.91643 -0.00035 0.00000 -0.00759 -0.00709 1.90934 A22 1.93126 -0.00006 0.00000 -0.00054 -0.00001 1.93125 A23 1.95552 0.00022 0.00000 0.00297 0.00366 1.95918 A24 1.88046 0.00007 0.00000 0.00439 0.00404 1.88450 A25 1.94659 0.00034 0.00000 0.00420 0.00504 1.95163 A26 1.93920 0.00018 0.00000 -0.00620 -0.00541 1.93379 A27 1.96654 -0.00104 0.00000 0.00049 -0.00254 1.96400 A28 1.87994 -0.00010 0.00000 0.00468 0.00424 1.88417 A29 1.91202 0.00021 0.00000 -0.00572 -0.00487 1.90715 A30 1.81327 0.00044 0.00000 0.00252 0.00362 1.81689 A31 1.94949 0.00095 0.00000 0.01258 0.00965 1.95915 A32 1.96472 -0.00035 0.00000 -0.00953 -0.00861 1.95612 A33 1.92987 -0.00046 0.00000 0.00038 0.00100 1.93087 A34 1.90570 -0.00046 0.00000 0.00245 0.00322 1.90892 A35 1.82117 0.00001 0.00000 -0.00502 -0.00389 1.81728 A36 1.88645 0.00032 0.00000 -0.00080 -0.00126 1.88519 A37 1.35072 0.00005 0.00000 0.03525 0.03673 1.38744 A38 1.81680 0.00039 0.00000 0.01106 0.00735 1.82415 A39 1.67565 -0.00071 0.00000 -0.06977 -0.06852 1.60713 A40 2.25107 0.00011 0.00000 0.00540 0.00476 2.25583 A41 2.14725 -0.00085 0.00000 -0.00473 -0.00423 2.14303 A42 1.87969 0.00075 0.00000 0.00096 0.00100 1.88070 A43 1.81516 0.00048 0.00000 0.00392 0.00036 1.81552 A44 1.39730 -0.00011 0.00000 -0.01228 -0.01091 1.38639 A45 1.59270 -0.00057 0.00000 0.02179 0.02330 1.61599 A46 2.26395 -0.00024 0.00000 -0.00373 -0.00372 2.26023 A47 1.88212 0.00028 0.00000 0.00098 0.00089 1.88301 A48 2.13434 -0.00002 0.00000 0.00194 0.00201 2.13635 A49 1.89207 0.00033 0.00000 -0.00034 -0.00034 1.89173 A50 2.35512 -0.00030 0.00000 -0.00047 -0.00049 2.35463 A51 2.03596 -0.00002 0.00000 0.00088 0.00086 2.03683 A52 1.89331 0.00016 0.00000 -0.00047 -0.00050 1.89281 A53 2.35399 -0.00010 0.00000 -0.00015 -0.00013 2.35386 A54 2.03588 -0.00006 0.00000 0.00062 0.00064 2.03651 A55 1.87734 -0.00151 0.00000 -0.00074 -0.00085 1.87649 D1 -0.83515 0.00028 0.00000 0.05200 0.05212 -0.78302 D2 2.27965 -0.00018 0.00000 0.03458 0.03414 2.31379 D3 1.19688 -0.00028 0.00000 0.05724 0.05589 1.25277 D4 1.18907 0.00017 0.00000 0.04813 0.04850 1.23757 D5 -1.97932 -0.00029 0.00000 0.03072 0.03052 -1.94880 D6 -3.06208 -0.00039 0.00000 0.05337 0.05226 -3.00982 D7 -2.98943 0.00042 0.00000 0.04732 0.04806 -2.94137 D8 0.12536 -0.00004 0.00000 0.02990 0.03008 0.15544 D9 -0.95740 -0.00014 0.00000 0.05256 0.05182 -0.90558 D10 0.08948 0.00018 0.00000 -0.10504 -0.10502 -0.01554 D11 2.17698 0.00020 0.00000 -0.10527 -0.10520 2.07178 D12 -2.09982 0.00027 0.00000 -0.10330 -0.10291 -2.20273 D13 -2.00093 0.00003 0.00000 -0.10608 -0.10615 -2.10708 D14 0.08657 0.00006 0.00000 -0.10631 -0.10633 -0.01976 D15 2.09295 0.00012 0.00000 -0.10434 -0.10404 1.98891 D16 2.27322 -0.00006 0.00000 -0.10421 -0.10457 2.16865 D17 -1.92247 -0.00003 0.00000 -0.10444 -0.10475 -2.02722 D18 0.08391 0.00003 0.00000 -0.10246 -0.10246 -0.01855 D19 2.87240 -0.00012 0.00000 0.06866 0.06784 2.94025 D20 -1.31305 0.00010 0.00000 0.07322 0.07293 -1.24011 D21 0.71359 0.00012 0.00000 0.07263 0.07234 0.78593 D22 -0.24279 0.00034 0.00000 0.08584 0.08561 -0.15718 D23 1.85495 0.00056 0.00000 0.09040 0.09070 1.94564 D24 -2.40160 0.00058 0.00000 0.08981 0.09010 -2.31150 D25 0.95836 -0.00013 0.00000 0.05860 0.05903 1.01739 D26 3.05610 0.00009 0.00000 0.06316 0.06412 3.12022 D27 -1.20045 0.00011 0.00000 0.06257 0.06352 -1.13693 D28 -1.24327 -0.00005 0.00000 0.11866 0.11874 -1.12454 D29 1.00249 -0.00034 0.00000 0.11252 0.11298 1.11547 D30 -3.14110 -0.00024 0.00000 0.11132 0.11135 -3.02975 D31 0.92511 -0.00007 0.00000 0.12273 0.12187 1.04697 D32 -3.11232 -0.00036 0.00000 0.11659 0.11611 -2.99621 D33 -0.97272 -0.00026 0.00000 0.11539 0.11448 -0.85824 D34 2.91715 0.00029 0.00000 0.12016 0.12010 3.03726 D35 -1.12027 0.00001 0.00000 0.11402 0.11435 -1.00593 D36 1.01932 0.00010 0.00000 0.11282 0.11272 1.13204 D37 0.76435 0.00018 0.00000 0.04719 0.04704 0.81140 D38 -1.25203 -0.00004 0.00000 0.04679 0.04648 -1.20555 D39 2.93217 -0.00023 0.00000 0.03958 0.03886 2.97104 D40 -2.34560 0.00016 0.00000 0.05706 0.05744 -2.28816 D41 1.92121 -0.00006 0.00000 0.05665 0.05687 1.97808 D42 -0.17778 -0.00025 0.00000 0.04944 0.04926 -0.12852 D43 -1.29678 0.00052 0.00000 0.06098 0.06217 -1.23462 D44 2.97002 0.00030 0.00000 0.06057 0.06160 3.03163 D45 0.87103 0.00011 0.00000 0.05336 0.05399 0.92502 D46 -0.88532 -0.00019 0.00000 0.07568 0.07584 -0.80948 D47 -3.03665 -0.00004 0.00000 0.07004 0.07077 -2.96588 D48 1.13461 0.00011 0.00000 0.07736 0.07755 1.21216 D49 2.22490 -0.00016 0.00000 0.06602 0.06570 2.29060 D50 0.07356 -0.00001 0.00000 0.06039 0.06063 0.13420 D51 -2.03837 0.00015 0.00000 0.06770 0.06742 -1.97095 D52 1.04394 -0.00035 0.00000 0.07916 0.07810 1.12205 D53 -1.10739 -0.00020 0.00000 0.07353 0.07303 -1.03436 D54 3.06386 -0.00005 0.00000 0.08084 0.07982 -3.13950 D55 -1.20734 0.00026 0.00000 0.10600 0.10506 -1.10228 D56 1.01749 0.00034 0.00000 0.11571 0.11556 1.13305 D57 2.93690 0.00100 0.00000 0.09766 0.09758 3.03448 D58 2.91474 -0.00032 0.00000 0.09908 0.09921 3.01396 D59 -1.14361 -0.00024 0.00000 0.10878 0.10972 -1.03390 D60 0.77580 0.00041 0.00000 0.09073 0.09173 0.86753 D61 0.92220 0.00017 0.00000 0.09977 0.09911 1.02131 D62 -3.13616 0.00026 0.00000 0.10947 0.10962 -3.02654 D63 -1.21674 0.00091 0.00000 0.09142 0.09163 -1.12511 D64 0.13978 -0.00010 0.00000 -0.12889 -0.12904 0.01075 D65 2.32424 -0.00022 0.00000 -0.13048 -0.13091 2.19333 D66 -1.94555 -0.00005 0.00000 -0.13285 -0.13289 -2.07845 D67 -2.03806 0.00005 0.00000 -0.13039 -0.13010 -2.16816 D68 0.14639 -0.00007 0.00000 -0.13198 -0.13197 0.01442 D69 2.15979 0.00010 0.00000 -0.13435 -0.13396 2.02583 D70 2.24042 -0.00015 0.00000 -0.13454 -0.13465 2.10577 D71 -1.85831 -0.00027 0.00000 -0.13612 -0.13652 -1.99483 D72 0.15508 -0.00010 0.00000 -0.13849 -0.13851 0.01658 D73 0.11101 -0.00024 0.00000 -0.11553 -0.11589 -0.00487 D74 -1.43561 -0.00043 0.00000 -0.10170 -0.10098 -1.53660 D75 1.78594 -0.00061 0.00000 -0.09016 -0.09011 1.69583 D76 1.59532 0.00016 0.00000 -0.06002 -0.06108 1.53425 D77 0.04870 -0.00003 0.00000 -0.04619 -0.04617 0.00253 D78 -3.01293 -0.00021 0.00000 -0.03465 -0.03531 -3.04824 D79 -1.65441 0.00015 0.00000 -0.04344 -0.04388 -1.69829 D80 3.08215 -0.00004 0.00000 -0.02961 -0.02898 3.05317 D81 0.02052 -0.00022 0.00000 -0.01807 -0.01811 0.00241 D82 -1.88535 -0.00009 0.00000 0.02680 0.02919 -1.85617 D83 1.25321 -0.00022 0.00000 0.02786 0.02988 1.28309 D84 3.02167 0.00028 0.00000 0.02943 0.02939 3.05106 D85 -0.12296 0.00015 0.00000 0.03050 0.03009 -0.09287 D86 -0.01968 0.00023 0.00000 0.01333 0.01290 -0.00678 D87 3.11888 0.00009 0.00000 0.01439 0.01360 3.13248 D88 1.82025 0.00047 0.00000 0.02875 0.02610 1.84634 D89 -1.33072 0.00049 0.00000 0.03738 0.03517 -1.29555 D90 -0.01488 0.00013 0.00000 0.01710 0.01760 0.00272 D91 3.11734 0.00015 0.00000 0.02573 0.02668 -3.13917 D92 -3.08373 -0.00003 0.00000 0.02791 0.02784 -3.05589 D93 0.04849 -0.00001 0.00000 0.03654 0.03692 0.08541 D94 0.00230 0.00001 0.00000 -0.00848 -0.00922 -0.00692 D95 -3.13187 0.00000 0.00000 -0.01531 -0.01641 3.13491 D96 0.01006 -0.00017 0.00000 -0.00244 -0.00169 0.00837 D97 -3.12913 -0.00006 0.00000 -0.00328 -0.00224 -3.13137 Item Value Threshold Converged? Maximum Force 0.006545 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.347451 0.001800 NO RMS Displacement 0.093060 0.001200 NO Predicted change in Energy=-5.148578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.990847 -2.284342 -2.835207 2 6 0 3.417017 -2.335331 -3.030633 3 6 0 2.469273 0.172644 -3.087744 4 6 0 1.427585 -0.800968 -2.881020 5 1 0 1.453710 -2.804294 -3.676134 6 1 0 1.680088 -2.770474 -1.876069 7 1 0 0.714199 -0.809807 -3.751267 8 1 0 0.836943 -0.598896 -1.952410 9 6 0 4.012813 -1.548144 -4.076890 10 1 0 5.129249 -1.516225 -3.989633 11 1 0 3.755838 -1.968208 -5.088571 12 6 0 3.449136 -0.068264 -4.118961 13 1 0 4.301847 0.655639 -4.066667 14 1 0 2.981160 0.018391 -5.138551 15 1 0 2.548559 1.062282 -2.454001 16 1 0 4.056398 -2.930685 -2.369308 17 6 0 3.625843 -0.038346 -0.686381 18 1 0 2.640336 0.328518 -0.400711 19 6 0 4.115069 -1.308708 -0.653604 20 1 0 3.628205 -2.231136 -0.337689 21 6 0 5.558462 -1.253524 -1.025290 22 6 0 4.741518 0.868698 -1.083689 23 8 0 5.902633 0.091157 -1.274127 24 8 0 6.446912 -2.078408 -1.150472 25 8 0 4.849889 2.068458 -1.268410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440399 0.000000 3 C 2.515840 2.681683 0.000000 4 C 1.587376 2.516842 1.440753 0.000000 5 H 1.125177 2.119239 3.199958 2.155506 0.000000 6 H 1.119304 2.130560 3.279164 2.225452 1.814559 7 H 2.154821 3.186183 2.117961 1.125313 2.128497 8 H 2.225209 3.291588 2.132782 1.118931 2.866252 9 C 2.484373 1.438503 2.514366 2.944789 2.878807 10 H 3.431074 2.126583 3.277371 3.929749 3.907299 11 H 2.879720 2.117709 3.200283 3.414161 2.827333 12 C 2.947140 2.514971 1.442767 2.481133 3.415213 13 H 3.937093 3.286669 2.133050 3.433488 4.498392 14 H 3.404217 3.189561 2.119347 2.860313 3.526942 15 H 3.414126 3.553941 1.095158 2.215993 4.200323 16 H 2.213893 1.095721 3.558900 3.421725 2.915091 17 C 3.512145 3.288657 2.673709 3.198495 4.615978 18 H 3.629828 3.823064 2.696981 2.983024 4.685188 19 C 3.197432 2.681696 3.290606 3.527286 4.295962 20 H 2.986866 2.703221 3.831982 3.654674 4.025190 21 C 4.131133 3.126898 3.978789 4.551119 5.126485 22 C 4.536041 3.976267 3.108670 4.123146 5.569679 23 O 4.835498 3.892486 3.883788 4.837773 5.826336 24 O 4.768359 3.575091 4.964058 5.460795 5.642512 25 O 5.438367 4.954988 3.545619 4.748291 6.408968 6 7 8 9 10 6 H 0.000000 7 H 2.879848 0.000000 8 H 2.330766 1.815333 0.000000 9 C 3.432099 3.395884 3.937084 0.000000 10 H 4.235210 4.477557 4.838973 1.120295 0.000000 11 H 3.908010 3.518785 4.497830 1.125162 1.816098 12 C 3.932179 2.857441 3.434977 1.584154 2.221732 13 H 4.838449 3.888217 4.248470 2.222679 2.325408 14 H 4.484902 2.783807 3.889756 2.155334 2.879123 15 H 3.972186 2.924465 2.437362 3.404722 3.958134 16 H 2.432242 4.192640 3.996990 2.197534 2.403572 17 C 3.558911 4.297250 3.113681 3.731593 3.918652 18 H 3.564058 4.028898 2.553448 4.349695 4.741111 19 C 3.091975 4.627130 3.596781 3.433172 3.492952 20 H 2.540208 4.707879 3.614232 3.820475 4.012596 21 C 4.250500 5.576264 4.856010 3.433379 3.006753 22 C 4.821181 5.113967 4.260776 3.915532 3.779247 23 O 5.136259 5.819606 5.157272 3.756888 3.248965 24 O 4.871145 6.421642 5.856945 3.843168 3.180113 25 O 5.816540 5.617198 4.866864 4.654896 4.509218 11 12 13 14 15 11 H 0.000000 12 C 2.154994 0.000000 13 H 2.868272 1.119770 0.000000 14 H 2.132886 1.125200 1.816379 0.000000 15 H 4.193132 2.204827 2.416623 2.912672 0.000000 16 H 2.900188 3.409326 3.975297 4.185916 4.269020 17 C 4.808383 3.437256 3.516380 4.498962 2.344441 18 H 5.338102 3.825830 4.038176 4.760197 2.182392 19 C 4.498102 3.740436 3.942403 4.812659 3.364071 20 H 4.759864 4.359828 4.763669 5.341098 4.060913 21 C 4.502275 3.927454 3.804465 5.017885 4.057547 22 C 5.005865 3.429435 3.022725 4.501532 2.593125 23 O 4.837323 3.760072 3.267940 4.845005 3.685783 24 O 4.771022 4.673250 4.536575 5.684433 5.173034 25 O 5.664384 3.827966 3.182240 4.761608 2.777433 16 17 18 19 20 16 H 0.000000 17 C 3.373906 0.000000 18 H 4.062390 1.089689 0.000000 19 C 2.361756 1.361703 2.217950 0.000000 20 H 2.190935 2.220343 2.744392 1.089823 0.000000 21 C 2.622107 2.307928 3.377635 1.491503 2.270334 22 C 4.069093 1.491748 2.274471 2.306189 3.377122 23 O 3.706687 2.354992 3.385525 2.353733 3.382749 24 O 2.815402 3.512216 4.565683 2.505356 2.937525 25 O 5.180060 2.505128 2.943198 3.510440 4.565661 21 22 23 24 25 21 C 0.000000 22 C 2.274782 0.000000 23 O 1.410156 1.410328 0.000000 24 O 1.218789 3.405622 2.240211 0.000000 25 O 3.405399 1.218724 2.240094 4.445322 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.382677 0.801374 -0.800584 2 6 0 -1.423456 1.346082 0.125666 3 6 0 -1.426159 -1.335593 0.120227 4 6 0 -2.393245 -0.785958 -0.795423 5 1 0 -3.430582 1.080353 -0.500437 6 1 0 -2.214740 1.168566 -1.844523 7 1 0 -3.438976 -1.047947 -0.472721 8 1 0 -2.249676 -1.161933 -1.839472 9 6 0 -1.333915 0.795385 1.451564 10 1 0 -0.423578 1.159941 1.993271 11 1 0 -2.236399 1.075547 2.062319 12 6 0 -1.343700 -0.788738 1.452791 13 1 0 -0.446831 -1.165307 2.007506 14 1 0 -2.259517 -1.057171 2.048861 15 1 0 -0.735158 -2.126154 -0.191064 16 1 0 -0.735249 2.142846 -0.177884 17 6 0 0.770162 -0.677802 -1.255345 18 1 0 0.293249 -1.361208 -1.957437 19 6 0 0.780724 0.683852 -1.250755 20 1 0 0.314418 1.383072 -1.944558 21 6 0 1.683742 1.131303 -0.151243 22 6 0 1.664265 -1.143391 -0.155746 23 8 0 2.206471 -0.011767 0.488043 24 8 0 2.041444 2.212843 0.282078 25 8 0 2.000658 -2.232288 0.276033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1512428 0.7165729 0.5880827 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0122524451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999393 0.032864 -0.002886 -0.011217 Ang= 3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.694888270516E-02 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9999 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 -0.000180089 -0.000259784 -0.000077855 2 6 -0.000852659 -0.000937413 0.001890339 3 6 0.000704065 -0.000875220 -0.001132041 4 6 0.000072247 0.000290988 -0.000212797 5 1 0.000017792 0.000101143 -0.000031701 6 1 0.000049790 0.000020806 -0.000018261 7 1 -0.000026769 0.000084009 0.000075203 8 1 0.000176871 -0.000072830 0.000084809 9 6 0.001175336 0.001092816 -0.001812538 10 1 0.000109410 -0.000016291 -0.000181813 11 1 -0.000111129 0.000071879 -0.000059524 12 6 -0.001206071 0.000389322 0.000932891 13 1 -0.000012209 -0.000078749 0.000160542 14 1 0.000002518 0.000026982 0.000114598 15 1 0.000024695 0.000258551 -0.000300307 16 1 0.000053539 0.000155421 0.000416269 17 6 0.001351554 -0.003852272 0.000422229 18 1 0.000203144 0.000227110 -0.000193783 19 6 -0.001539383 0.002519565 0.000164728 20 1 -0.000065834 0.000253527 -0.000124215 21 6 0.000093533 0.000196778 -0.000094545 22 6 0.000129945 0.000102723 0.000078284 23 8 0.000013402 0.000160460 -0.000049189 24 8 -0.000194301 0.000113019 -0.000069471 25 8 0.000010602 0.000027460 0.000018149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003852272 RMS 0.000755624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002933827 RMS 0.000334346 Search for a saddle point. Step number 61 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 28 32 33 39 40 44 48 49 50 52 53 58 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00806 0.00012 0.00140 0.00230 0.00409 Eigenvalues --- 0.00724 0.01059 0.01201 0.01289 0.01913 Eigenvalues --- 0.02077 0.02658 0.02895 0.03032 0.03375 Eigenvalues --- 0.03471 0.03629 0.03663 0.03745 0.03851 Eigenvalues --- 0.03896 0.04085 0.04098 0.04304 0.04732 Eigenvalues --- 0.05103 0.05146 0.05541 0.05624 0.06353 Eigenvalues --- 0.06863 0.06975 0.07238 0.08109 0.08300 Eigenvalues --- 0.09025 0.09418 0.11004 0.11749 0.14657 Eigenvalues --- 0.17516 0.18934 0.21653 0.27144 0.30976 Eigenvalues --- 0.31474 0.32109 0.32203 0.32301 0.32595 Eigenvalues --- 0.32746 0.33469 0.33692 0.33700 0.34417 Eigenvalues --- 0.34464 0.36255 0.40057 0.40551 0.41192 Eigenvalues --- 0.45558 0.46958 0.55286 0.57070 0.64434 Eigenvalues --- 1.07791 1.16713 1.43319 1.47479 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 0.53819 0.51215 -0.20595 -0.19157 0.18724 D49 D40 D50 D23 D42 1 -0.18370 0.18324 -0.17375 0.16153 0.16024 RFO step: Lambda0=3.709749223D-06 Lambda=-9.72076572D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01223833 RMS(Int)= 0.00010395 Iteration 2 RMS(Cart)= 0.00013048 RMS(Int)= 0.00002669 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72196 -0.00014 0.00000 0.00063 0.00061 2.72257 R2 2.99971 -0.00022 0.00000 -0.00023 -0.00024 2.99947 R3 2.12628 -0.00003 0.00000 -0.00003 -0.00003 2.12625 R4 2.11518 -0.00004 0.00000 -0.00039 -0.00039 2.11479 R5 2.71838 0.00214 0.00000 0.00759 0.00757 2.72595 R6 2.07061 0.00020 0.00000 -0.00032 -0.00032 2.07030 R7 5.06767 -0.00029 0.00000 -0.02010 -0.02013 5.04754 R8 2.72263 -0.00032 0.00000 -0.00040 -0.00039 2.72223 R9 2.72643 -0.00133 0.00000 -0.00209 -0.00207 2.72437 R10 2.06955 0.00004 0.00000 0.00097 0.00097 2.07052 R11 5.05258 0.00053 0.00000 -0.00419 -0.00416 5.04841 R12 2.12653 -0.00004 0.00000 -0.00041 -0.00041 2.12612 R13 2.11447 -0.00004 0.00000 0.00023 0.00023 2.11470 R14 2.11705 0.00009 0.00000 -0.00099 -0.00099 2.11607 R15 2.12625 0.00005 0.00000 -0.00005 -0.00005 2.12620 R16 2.99362 -0.00006 0.00000 0.00016 0.00017 2.99379 R17 2.11606 -0.00005 0.00000 0.00038 0.00038 2.11644 R18 2.12632 -0.00010 0.00000 -0.00019 -0.00019 2.12613 R19 2.05921 -0.00016 0.00000 -0.00008 -0.00008 2.05913 R20 2.57325 -0.00293 0.00000 -0.00558 -0.00556 2.56769 R21 2.81899 0.00027 0.00000 -0.00100 -0.00099 2.81800 R22 2.05947 -0.00022 0.00000 -0.00036 -0.00036 2.05911 R23 2.81853 0.00021 0.00000 -0.00029 -0.00029 2.81825 R24 2.66481 -0.00024 0.00000 0.00018 0.00016 2.66497 R25 2.30318 -0.00021 0.00000 -0.00014 -0.00014 2.30303 R26 2.66513 -0.00048 0.00000 -0.00012 -0.00013 2.66500 R27 2.30306 0.00003 0.00000 0.00002 0.00002 2.30307 A1 1.96113 -0.00022 0.00000 -0.00102 -0.00108 1.96005 A2 1.93361 0.00017 0.00000 -0.00089 -0.00088 1.93273 A3 1.95603 -0.00005 0.00000 0.00085 0.00087 1.95690 A4 1.81406 0.00007 0.00000 -0.00048 -0.00046 1.81360 A5 1.90930 0.00006 0.00000 0.00023 0.00025 1.90955 A6 1.88303 0.00000 0.00000 0.00130 0.00129 1.88433 A7 2.08219 -0.00002 0.00000 -0.00592 -0.00592 2.07627 A8 2.11193 -0.00009 0.00000 0.00275 0.00275 2.11468 A9 1.69503 0.00003 0.00000 -0.00979 -0.00974 1.68530 A10 2.08820 0.00011 0.00000 0.00350 0.00348 2.09168 A11 1.90433 -0.00005 0.00000 0.01981 0.01978 1.92412 A12 1.07143 -0.00004 0.00000 0.00035 0.00037 1.07180 A13 2.07232 0.00038 0.00000 0.00465 0.00463 2.07695 A14 2.11562 -0.00013 0.00000 -0.00054 -0.00051 2.11510 A15 1.70173 -0.00025 0.00000 -0.00865 -0.00861 1.69312 A16 2.09449 -0.00024 0.00000 -0.00406 -0.00406 2.09043 A17 1.91238 0.00004 0.00000 0.00164 0.00162 1.91401 A18 1.06221 0.00022 0.00000 0.00727 0.00727 1.06948 A19 1.95960 0.00011 0.00000 0.00004 0.00001 1.95961 A20 1.81309 0.00017 0.00000 0.00170 0.00171 1.81480 A21 1.90934 -0.00024 0.00000 -0.00163 -0.00163 1.90771 A22 1.93125 -0.00011 0.00000 0.00112 0.00112 1.93237 A23 1.95918 0.00004 0.00000 -0.00157 -0.00156 1.95762 A24 1.88450 0.00004 0.00000 0.00062 0.00061 1.88511 A25 1.95163 0.00029 0.00000 0.00408 0.00414 1.95577 A26 1.93379 0.00020 0.00000 -0.00319 -0.00317 1.93062 A27 1.96400 -0.00074 0.00000 -0.00365 -0.00381 1.96019 A28 1.88417 -0.00014 0.00000 0.00130 0.00128 1.88545 A29 1.90715 0.00016 0.00000 0.00078 0.00083 1.90798 A30 1.81689 0.00024 0.00000 0.00060 0.00063 1.81752 A31 1.95915 0.00037 0.00000 0.00185 0.00174 1.96088 A32 1.95612 -0.00012 0.00000 -0.00231 -0.00229 1.95383 A33 1.93087 -0.00014 0.00000 0.00091 0.00095 1.93182 A34 1.90892 -0.00021 0.00000 0.00038 0.00044 1.90936 A35 1.81728 0.00000 0.00000 -0.00063 -0.00062 1.81667 A36 1.88519 0.00010 0.00000 -0.00012 -0.00014 1.88506 A37 1.38744 -0.00010 0.00000 -0.00438 -0.00435 1.38309 A38 1.82415 0.00025 0.00000 -0.00103 -0.00105 1.82310 A39 1.60713 -0.00022 0.00000 0.00517 0.00517 1.61231 A40 2.25583 0.00000 0.00000 0.00384 0.00385 2.25968 A41 2.14303 -0.00039 0.00000 -0.00581 -0.00581 2.13722 A42 1.88070 0.00039 0.00000 0.00198 0.00197 1.88267 A43 1.81552 0.00019 0.00000 0.00289 0.00284 1.81836 A44 1.38639 -0.00011 0.00000 0.00088 0.00090 1.38729 A45 1.61599 -0.00016 0.00000 -0.00265 -0.00264 1.61336 A46 2.26023 -0.00004 0.00000 -0.00142 -0.00140 2.25883 A47 1.88301 0.00005 0.00000 -0.00049 -0.00050 1.88251 A48 2.13635 -0.00001 0.00000 0.00181 0.00180 2.13815 A49 1.89173 0.00020 0.00000 0.00043 0.00044 1.89217 A50 2.35463 -0.00013 0.00000 -0.00050 -0.00050 2.35413 A51 2.03683 -0.00007 0.00000 0.00007 0.00006 2.03689 A52 1.89281 0.00004 0.00000 -0.00065 -0.00064 1.89217 A53 2.35386 -0.00001 0.00000 0.00035 0.00034 2.35420 A54 2.03651 -0.00002 0.00000 0.00030 0.00029 2.03681 A55 1.87649 -0.00067 0.00000 -0.00128 -0.00129 1.87520 D1 -0.78302 -0.00007 0.00000 -0.00868 -0.00868 -0.79170 D2 2.31379 -0.00014 0.00000 0.00008 0.00007 2.31385 D3 1.25277 -0.00012 0.00000 0.00626 0.00626 1.25903 D4 1.23757 -0.00002 0.00000 -0.01048 -0.01048 1.22710 D5 -1.94880 -0.00009 0.00000 -0.00171 -0.00173 -1.95053 D6 -3.00982 -0.00007 0.00000 0.00447 0.00446 -3.00536 D7 -2.94137 0.00007 0.00000 -0.00886 -0.00885 -2.95022 D8 0.15544 -0.00001 0.00000 -0.00009 -0.00010 0.15534 D9 -0.90558 0.00001 0.00000 0.00609 0.00610 -0.89949 D10 -0.01554 0.00015 0.00000 -0.00031 -0.00031 -0.01584 D11 2.07178 0.00018 0.00000 0.00208 0.00209 2.07387 D12 -2.20273 0.00021 0.00000 0.00293 0.00294 -2.19980 D13 -2.10708 0.00003 0.00000 0.00159 0.00159 -2.10549 D14 -0.01976 0.00005 0.00000 0.00398 0.00398 -0.01577 D15 1.98891 0.00008 0.00000 0.00483 0.00483 1.99375 D16 2.16865 -0.00003 0.00000 0.00024 0.00023 2.16888 D17 -2.02722 0.00000 0.00000 0.00263 0.00262 -2.02459 D18 -0.01855 0.00003 0.00000 0.00348 0.00347 -0.01507 D19 2.94025 -0.00003 0.00000 0.02489 0.02486 2.96511 D20 -1.24011 0.00014 0.00000 0.02711 0.02710 -1.21301 D21 0.78593 0.00010 0.00000 0.02351 0.02349 0.80942 D22 -0.15718 0.00004 0.00000 0.01626 0.01625 -0.14093 D23 1.94564 0.00021 0.00000 0.01848 0.01849 1.96413 D24 -2.31150 0.00017 0.00000 0.01488 0.01488 -2.29663 D25 1.01739 -0.00001 0.00000 0.02649 0.02651 1.04391 D26 3.12022 0.00015 0.00000 0.02871 0.02876 -3.13421 D27 -1.13693 0.00011 0.00000 0.02511 0.02514 -1.11179 D28 -1.12454 -0.00007 0.00000 -0.01055 -0.01056 -1.13509 D29 1.11547 -0.00013 0.00000 -0.01198 -0.01196 1.10351 D30 -3.02975 -0.00010 0.00000 -0.00969 -0.00968 -3.03943 D31 1.04697 -0.00010 0.00000 -0.01448 -0.01457 1.03240 D32 -2.99621 -0.00017 0.00000 -0.01591 -0.01598 -3.01218 D33 -0.85824 -0.00013 0.00000 -0.01361 -0.01369 -0.87194 D34 3.03726 0.00004 0.00000 -0.01918 -0.01919 3.01807 D35 -1.00593 -0.00002 0.00000 -0.02061 -0.02059 -1.02652 D36 1.13204 0.00001 0.00000 -0.01832 -0.01831 1.11373 D37 0.81140 0.00028 0.00000 -0.00269 -0.00270 0.80870 D38 -1.20555 0.00007 0.00000 -0.00553 -0.00554 -1.21109 D39 2.97104 0.00007 0.00000 -0.00603 -0.00604 2.96499 D40 -2.28816 0.00011 0.00000 -0.00411 -0.00410 -2.29226 D41 1.97808 -0.00010 0.00000 -0.00695 -0.00694 1.97114 D42 -0.12852 -0.00010 0.00000 -0.00744 -0.00744 -0.13596 D43 -1.23462 0.00024 0.00000 -0.00077 -0.00075 -1.23536 D44 3.03163 0.00003 0.00000 -0.00361 -0.00359 3.02803 D45 0.92502 0.00003 0.00000 -0.00411 -0.00409 0.92093 D46 -0.80948 -0.00014 0.00000 0.01787 0.01789 -0.79159 D47 -2.96588 -0.00005 0.00000 0.01772 0.01774 -2.94814 D48 1.21216 -0.00001 0.00000 0.01880 0.01881 1.23097 D49 2.29060 0.00003 0.00000 0.01935 0.01936 2.30996 D50 0.13420 0.00012 0.00000 0.01920 0.01921 0.15340 D51 -1.97095 0.00017 0.00000 0.02029 0.02027 -1.95067 D52 1.12205 -0.00022 0.00000 0.01068 0.01072 1.13277 D53 -1.03436 -0.00013 0.00000 0.01054 0.01057 -1.02379 D54 -3.13950 -0.00008 0.00000 0.01162 0.01164 -3.12787 D55 -1.10228 0.00004 0.00000 -0.00693 -0.00692 -1.10920 D56 1.13305 0.00002 0.00000 -0.00374 -0.00369 1.12936 D57 3.03448 0.00039 0.00000 -0.00033 -0.00029 3.03419 D58 3.01396 -0.00027 0.00000 -0.00838 -0.00835 3.00560 D59 -1.03390 -0.00030 0.00000 -0.00519 -0.00513 -1.03902 D60 0.86753 0.00007 0.00000 -0.00177 -0.00173 0.86581 D61 1.02131 0.00000 0.00000 -0.00397 -0.00400 1.01732 D62 -3.02654 -0.00003 0.00000 -0.00078 -0.00077 -3.02731 D63 -1.12511 0.00034 0.00000 0.00264 0.00263 -1.12248 D64 0.01075 -0.00002 0.00000 -0.02740 -0.02737 -0.01662 D65 2.19333 -0.00007 0.00000 -0.02878 -0.02877 2.16456 D66 -2.07845 -0.00004 0.00000 -0.02907 -0.02904 -2.10749 D67 -2.16816 0.00001 0.00000 -0.03067 -0.03064 -2.19880 D68 0.01442 -0.00004 0.00000 -0.03205 -0.03204 -0.01762 D69 2.02583 -0.00001 0.00000 -0.03234 -0.03232 1.99351 D70 2.10577 -0.00002 0.00000 -0.03280 -0.03280 2.07297 D71 -1.99483 -0.00007 0.00000 -0.03419 -0.03420 -2.02903 D72 0.01658 -0.00004 0.00000 -0.03448 -0.03448 -0.01790 D73 -0.00487 -0.00004 0.00000 0.00629 0.00629 0.00141 D74 -1.53660 -0.00005 0.00000 0.00309 0.00310 -1.53349 D75 1.69583 -0.00013 0.00000 0.00429 0.00428 1.70011 D76 1.53425 0.00004 0.00000 0.00060 0.00060 1.53485 D77 0.00253 0.00003 0.00000 -0.00259 -0.00259 -0.00006 D78 -3.04824 -0.00005 0.00000 -0.00140 -0.00141 -3.04964 D79 -1.69829 0.00000 0.00000 0.00042 0.00042 -1.69788 D80 3.05317 -0.00001 0.00000 -0.00278 -0.00277 3.05040 D81 0.00241 -0.00009 0.00000 -0.00159 -0.00159 0.00082 D82 -1.85617 -0.00014 0.00000 -0.00067 -0.00066 -1.85683 D83 1.28309 -0.00016 0.00000 -0.00110 -0.00110 1.28199 D84 3.05106 0.00009 0.00000 0.00067 0.00068 3.05174 D85 -0.09287 0.00006 0.00000 0.00024 0.00024 -0.09263 D86 -0.00678 0.00011 0.00000 0.00027 0.00027 -0.00651 D87 3.13248 0.00008 0.00000 -0.00016 -0.00016 3.13232 D88 1.84634 0.00021 0.00000 0.00447 0.00444 1.85078 D89 -1.29555 0.00019 0.00000 0.00700 0.00697 -1.28857 D90 0.00272 0.00005 0.00000 0.00240 0.00241 0.00513 D91 -3.13917 0.00004 0.00000 0.00493 0.00495 -3.13422 D92 -3.05589 -0.00002 0.00000 0.00369 0.00368 -3.05220 D93 0.08541 -0.00004 0.00000 0.00622 0.00622 0.09163 D94 -0.00692 0.00002 0.00000 -0.00219 -0.00220 -0.00911 D95 3.13491 0.00003 0.00000 -0.00419 -0.00421 3.13070 D96 0.00837 -0.00008 0.00000 0.00123 0.00123 0.00960 D97 -3.13137 -0.00006 0.00000 0.00157 0.00158 -3.12979 Item Value Threshold Converged? Maximum Force 0.002934 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.083895 0.001800 NO RMS Displacement 0.012210 0.001200 NO Predicted change in Energy=-4.773721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.001966 -2.285167 -2.826951 2 6 0 3.427846 -2.330952 -3.028070 3 6 0 2.471370 0.171921 -3.092440 4 6 0 1.433780 -0.803958 -2.877414 5 1 0 1.464411 -2.809792 -3.664679 6 1 0 1.696346 -2.768131 -1.864807 7 1 0 0.714983 -0.817902 -3.742847 8 1 0 0.849086 -0.600074 -1.945296 9 6 0 4.008602 -1.549279 -4.092283 10 1 0 5.126586 -1.524566 -4.034028 11 1 0 3.721400 -1.970404 -5.095328 12 6 0 3.452393 -0.066175 -4.121678 13 1 0 4.308291 0.653411 -4.058636 14 1 0 2.989508 0.032524 -5.142386 15 1 0 2.547421 1.066852 -2.464893 16 1 0 4.074795 -2.919658 -2.368433 17 6 0 3.619974 -0.038710 -0.689674 18 1 0 2.634736 0.334847 -0.412028 19 6 0 4.103749 -1.307960 -0.655074 20 1 0 3.610990 -2.227973 -0.341917 21 6 0 5.549443 -1.256463 -1.017630 22 6 0 4.739454 0.867271 -1.076598 23 8 0 5.900317 0.087773 -1.259914 24 8 0 6.434868 -2.084590 -1.142087 25 8 0 4.851215 2.067182 -1.258350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440722 0.000000 3 C 2.515573 2.680180 0.000000 4 C 1.587250 2.516090 1.440544 0.000000 5 H 1.125160 2.118877 3.198756 2.155017 0.000000 6 H 1.119097 2.131291 3.278971 2.225374 1.815232 7 H 2.155936 3.187452 2.118412 1.125095 2.129643 8 H 2.223957 3.289124 2.131600 1.119053 2.866663 9 C 2.483784 1.442511 2.515015 2.942978 2.871350 10 H 3.434938 2.132587 3.288591 3.936223 3.898686 11 H 2.863749 2.118897 3.188054 3.393073 2.800952 12 C 2.950251 2.515113 1.441674 2.483407 3.418824 13 H 3.933373 3.277754 2.130645 3.432495 4.498515 14 H 3.421720 3.201326 2.119004 2.872296 3.547999 15 H 3.415353 3.554910 1.095673 2.215919 4.200091 16 H 2.215724 1.095554 3.557108 3.422018 2.916578 17 C 3.497495 3.280150 2.671506 3.186103 4.601739 18 H 3.618940 3.818269 2.690324 2.969394 4.673131 19 C 3.176393 2.671043 3.285645 3.510206 4.275433 20 H 2.961017 2.694358 3.824082 3.632741 3.998383 21 C 4.112963 3.114092 3.977392 4.538968 5.109519 22 C 4.527189 3.969532 3.113091 4.118667 5.562811 23 O 4.825307 3.884549 3.888819 4.833368 5.818595 24 O 4.746537 3.558062 4.960346 5.446306 5.620928 25 O 5.433385 4.949896 3.552403 4.748018 6.406695 6 7 8 9 10 6 H 0.000000 7 H 2.879844 0.000000 8 H 2.329120 1.815660 0.000000 9 C 3.434207 3.391894 3.936125 0.000000 10 H 4.244823 4.477321 4.849175 1.119774 0.000000 11 H 3.895314 3.492278 4.477799 1.125136 1.816501 12 C 3.934175 2.863916 3.434951 1.584245 2.222051 13 H 4.831366 3.895683 4.243057 2.223239 2.326757 14 H 4.500940 2.802748 3.899098 2.154848 2.867070 15 H 3.973855 2.922891 2.435768 3.409925 3.978659 16 H 2.435902 4.194607 3.995586 2.203174 2.413867 17 C 3.539919 4.285787 3.093467 3.743073 3.957570 18 H 3.552410 4.013556 2.532496 4.356801 4.773428 19 C 3.064498 4.610665 3.571919 3.446983 3.537011 20 H 2.505360 4.684174 3.584549 3.831966 4.052592 21 C 4.224832 5.566969 4.835779 3.451582 3.057670 22 C 4.806030 5.113223 4.247670 3.932965 3.823238 23 O 5.118150 5.820042 5.143716 3.779000 3.300607 24 O 4.841812 6.409799 5.835228 3.857068 3.223127 25 O 5.805277 5.621819 4.858311 4.671185 4.547624 11 12 13 14 15 11 H 0.000000 12 C 2.155562 0.000000 13 H 2.881592 1.119974 0.000000 14 H 2.132979 1.125100 1.816372 0.000000 15 H 4.185968 2.201739 2.410729 2.904177 0.000000 16 H 2.908939 3.406408 3.959562 4.193810 4.270179 17 C 4.811602 3.436202 3.507523 4.497689 2.350327 18 H 5.331821 3.819801 4.024925 4.753267 2.181218 19 C 4.505650 3.739470 3.933580 4.813980 3.367095 20 H 4.761664 4.357191 4.754220 5.342339 4.061290 21 C 4.525381 3.930587 3.799447 5.022785 4.062572 22 C 5.023845 3.435165 3.020628 4.504414 2.602346 23 O 4.867666 3.769048 3.269150 4.852778 3.694926 24 O 4.796255 4.674090 4.530478 5.688152 5.176257 25 O 5.683395 3.834914 3.183570 4.763563 2.786373 16 17 18 19 20 16 H 0.000000 17 C 3.365257 0.000000 18 H 4.061168 1.089644 0.000000 19 C 2.352447 1.358761 2.217179 0.000000 20 H 2.190961 2.216729 2.743361 1.089634 0.000000 21 C 2.601052 2.305065 3.375579 1.491351 2.271127 22 C 4.056037 1.491223 2.270454 2.305088 3.375458 23 O 3.688629 2.353962 3.382894 2.354052 3.383255 24 O 2.787688 3.509121 4.563733 2.504886 2.938556 25 O 5.167561 2.504821 2.937690 3.509164 4.563591 21 22 23 24 25 21 C 0.000000 22 C 2.273720 0.000000 23 O 1.410243 1.410257 0.000000 24 O 1.218713 3.404732 2.240265 0.000000 25 O 3.404715 1.218734 2.240241 4.445074 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.367779 0.801905 -0.809469 2 6 0 -1.416549 1.341788 0.128276 3 6 0 -1.425564 -1.338356 0.117689 4 6 0 -2.381888 -0.785281 -0.806822 5 1 0 -3.417727 1.082250 -0.517918 6 1 0 -2.188660 1.170476 -1.850839 7 1 0 -3.431546 -1.047255 -0.497915 8 1 0 -2.224973 -1.158361 -1.850119 9 6 0 -1.356106 0.788055 1.458902 10 1 0 -0.467177 1.160113 2.029227 11 1 0 -2.280623 1.055547 2.041694 12 6 0 -1.348381 -0.796153 1.451287 13 1 0 -0.446230 -1.166391 2.002094 14 1 0 -2.259836 -1.077322 2.047981 15 1 0 -0.735626 -2.132997 -0.187321 16 1 0 -0.721800 2.137093 -0.163358 17 6 0 0.771267 -0.676025 -1.250591 18 1 0 0.297120 -1.365459 -1.948580 19 6 0 0.776006 0.682724 -1.247515 20 1 0 0.306404 1.377880 -1.942882 21 6 0 1.678211 1.134485 -0.149304 22 6 0 1.669260 -1.139213 -0.153864 23 8 0 2.208914 -0.005746 0.488671 24 8 0 2.028381 2.217941 0.285169 25 8 0 2.010182 -2.227089 0.276961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1503345 0.7173005 0.5889933 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0877564952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000729 0.001541 -0.001267 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698847762533E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9999 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 0.000198169 -0.000067711 -0.000211354 2 6 0.000354306 0.000411970 -0.000851106 3 6 0.000192741 -0.000068262 -0.000108543 4 6 0.000044710 0.000215474 0.000011882 5 1 -0.000012230 0.000000950 0.000019155 6 1 0.000007772 -0.000001007 0.000015595 7 1 -0.000012809 -0.000004436 0.000010597 8 1 0.000000657 0.000016503 0.000000537 9 6 -0.000651422 -0.000401938 0.000826000 10 1 -0.000062153 -0.000016767 0.000082488 11 1 0.000006758 -0.000013929 0.000051348 12 6 -0.000176463 -0.000238638 0.000197410 13 1 -0.000004600 -0.000029302 0.000015345 14 1 0.000010387 0.000026308 0.000004308 15 1 -0.000020586 0.000011767 -0.000147647 16 1 0.000103144 0.000141450 -0.000047674 17 6 -0.000847537 0.000223125 0.000317073 18 1 -0.000061646 -0.000026703 0.000011151 19 6 -0.000500996 -0.000586448 0.000279945 20 1 0.000028107 -0.000093820 -0.000062985 21 6 0.000700366 -0.000050942 -0.000193079 22 6 0.000603743 0.000529453 -0.000211879 23 8 0.000028290 0.000010668 -0.000049501 24 8 0.000054928 -0.000041601 0.000020097 25 8 0.000016364 0.000053834 0.000020837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851106 RMS 0.000270070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195634 RMS 0.000144872 Search for a saddle point. Step number 62 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 28 32 39 40 41 43 44 48 49 52 53 58 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00864 -0.00023 0.00150 0.00187 0.00380 Eigenvalues --- 0.00721 0.01052 0.01191 0.01273 0.01897 Eigenvalues --- 0.02069 0.02656 0.02882 0.03029 0.03361 Eigenvalues --- 0.03500 0.03626 0.03663 0.03752 0.03852 Eigenvalues --- 0.03897 0.04089 0.04109 0.04307 0.04765 Eigenvalues --- 0.05102 0.05161 0.05537 0.05622 0.06356 Eigenvalues --- 0.06865 0.06975 0.07237 0.08109 0.08299 Eigenvalues --- 0.09038 0.09417 0.11005 0.11754 0.14647 Eigenvalues --- 0.17515 0.18932 0.21661 0.27182 0.31018 Eigenvalues --- 0.31497 0.32115 0.32203 0.32301 0.32595 Eigenvalues --- 0.32746 0.33489 0.33700 0.33718 0.34417 Eigenvalues --- 0.34468 0.36377 0.40184 0.40672 0.41237 Eigenvalues --- 0.45558 0.47026 0.55296 0.57143 0.64493 Eigenvalues --- 1.07788 1.16615 1.43315 1.47391 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 0.53907 0.52006 -0.19760 -0.18811 0.18170 D40 D49 D50 D23 D42 1 0.17925 -0.17577 -0.16484 0.16368 0.15404 RFO step: Lambda0=4.781266001D-07 Lambda=-2.26883849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06060182 RMS(Int)= 0.00247568 Iteration 2 RMS(Cart)= 0.00303656 RMS(Int)= 0.00065654 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00065653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72257 -0.00012 0.00000 0.00152 0.00134 2.72391 R2 2.99947 0.00014 0.00000 -0.00170 -0.00190 2.99757 R3 2.12625 -0.00001 0.00000 0.00012 0.00012 2.12637 R4 2.11479 0.00001 0.00000 0.00003 0.00003 2.11482 R5 2.72595 -0.00120 0.00000 -0.01394 -0.01401 2.71194 R6 2.07030 -0.00004 0.00000 -0.00061 -0.00061 2.06968 R7 5.04754 0.00004 0.00000 0.00269 0.00255 5.05009 R8 2.72223 -0.00016 0.00000 -0.00119 -0.00114 2.72109 R9 2.72437 -0.00038 0.00000 -0.00154 -0.00141 2.72296 R10 2.07052 -0.00008 0.00000 0.00006 0.00006 2.07059 R11 5.04841 0.00006 0.00000 -0.01559 -0.01540 5.03302 R12 2.12612 0.00000 0.00000 -0.00018 -0.00018 2.12594 R13 2.11470 0.00000 0.00000 -0.00017 -0.00017 2.11454 R14 2.11607 -0.00006 0.00000 -0.00171 -0.00171 2.11436 R15 2.12620 -0.00004 0.00000 0.00100 0.00100 2.12720 R16 2.99379 -0.00015 0.00000 -0.00252 -0.00245 2.99134 R17 2.11644 -0.00002 0.00000 0.00191 0.00191 2.11836 R18 2.12613 -0.00001 0.00000 -0.00009 -0.00009 2.12604 R19 2.05913 0.00005 0.00000 -0.00058 -0.00058 2.05854 R20 2.56769 0.00060 0.00000 0.00739 0.00770 2.57538 R21 2.81800 0.00084 0.00000 -0.00113 -0.00108 2.81692 R22 2.05911 0.00005 0.00000 0.00071 0.00071 2.05982 R23 2.81825 0.00075 0.00000 -0.00146 -0.00139 2.81685 R24 2.66497 0.00014 0.00000 -0.00016 -0.00032 2.66466 R25 2.30303 0.00007 0.00000 -0.00001 -0.00001 2.30303 R26 2.66500 0.00014 0.00000 -0.00032 -0.00048 2.66452 R27 2.30307 0.00005 0.00000 0.00015 0.00015 2.30322 A1 1.96005 0.00001 0.00000 -0.00087 -0.00319 1.95686 A2 1.93273 0.00000 0.00000 0.00029 0.00082 1.93355 A3 1.95690 0.00000 0.00000 0.00060 0.00130 1.95820 A4 1.81360 -0.00002 0.00000 -0.00226 -0.00167 1.81193 A5 1.90955 0.00001 0.00000 0.00354 0.00444 1.91398 A6 1.88433 0.00000 0.00000 -0.00150 -0.00184 1.88248 A7 2.07627 -0.00006 0.00000 -0.00831 -0.00885 2.06742 A8 2.11468 0.00008 0.00000 0.00788 0.00797 2.12265 A9 1.68530 0.00003 0.00000 -0.04025 -0.03943 1.64587 A10 2.09168 -0.00003 0.00000 0.00030 0.00072 2.09239 A11 1.92412 0.00004 0.00000 0.04761 0.04677 1.97089 A12 1.07180 -0.00005 0.00000 -0.00359 -0.00300 1.06880 A13 2.07695 -0.00012 0.00000 0.00770 0.00675 2.08370 A14 2.11510 0.00008 0.00000 -0.00332 -0.00296 2.11214 A15 1.69312 0.00008 0.00000 0.00963 0.01031 1.70343 A16 2.09043 0.00005 0.00000 -0.00445 -0.00389 2.08654 A17 1.91401 -0.00002 0.00000 -0.02278 -0.02341 1.89060 A18 1.06948 -0.00001 0.00000 0.00753 0.00763 1.07711 A19 1.95961 -0.00008 0.00000 0.00038 -0.00158 1.95803 A20 1.81480 -0.00005 0.00000 0.00134 0.00171 1.81651 A21 1.90771 0.00010 0.00000 -0.00424 -0.00336 1.90435 A22 1.93237 0.00005 0.00000 0.00084 0.00131 1.93368 A23 1.95762 -0.00001 0.00000 -0.00054 0.00001 1.95762 A24 1.88511 -0.00001 0.00000 0.00241 0.00212 1.88724 A25 1.95577 -0.00012 0.00000 0.00929 0.01054 1.96631 A26 1.93062 -0.00007 0.00000 -0.00647 -0.00556 1.92506 A27 1.96019 0.00024 0.00000 -0.00254 -0.00662 1.95358 A28 1.88545 0.00006 0.00000 0.00240 0.00181 1.88727 A29 1.90798 -0.00006 0.00000 -0.00656 -0.00503 1.90295 A30 1.81752 -0.00005 0.00000 0.00349 0.00457 1.82209 A31 1.96088 0.00000 0.00000 0.00426 0.00035 1.96123 A32 1.95383 -0.00001 0.00000 -0.00891 -0.00780 1.94603 A33 1.93182 0.00001 0.00000 0.00547 0.00645 1.93827 A34 1.90936 -0.00001 0.00000 0.00686 0.00819 1.91755 A35 1.81667 0.00001 0.00000 -0.00329 -0.00212 1.81455 A36 1.88506 0.00000 0.00000 -0.00415 -0.00472 1.88033 A37 1.38309 0.00003 0.00000 0.00158 0.00184 1.38492 A38 1.82310 -0.00012 0.00000 -0.00219 -0.00264 1.82045 A39 1.61231 0.00010 0.00000 -0.00076 -0.00067 1.61164 A40 2.25968 0.00006 0.00000 -0.00087 -0.00063 2.25906 A41 2.13722 0.00006 0.00000 0.00410 0.00398 2.14119 A42 1.88267 -0.00012 0.00000 -0.00306 -0.00317 1.87950 A43 1.81836 -0.00003 0.00000 0.00119 0.00052 1.81888 A44 1.38729 -0.00001 0.00000 -0.00720 -0.00694 1.38035 A45 1.61336 0.00004 0.00000 0.01293 0.01319 1.62655 A46 2.25883 0.00009 0.00000 0.00158 0.00184 2.26067 A47 1.88251 -0.00008 0.00000 0.00080 0.00064 1.88316 A48 2.13815 -0.00001 0.00000 -0.00290 -0.00300 2.13514 A49 1.89217 0.00000 0.00000 -0.00028 -0.00011 1.89206 A50 2.35413 0.00000 0.00000 -0.00006 -0.00015 2.35398 A51 2.03689 0.00000 0.00000 0.00034 0.00025 2.03714 A52 1.89217 -0.00001 0.00000 0.00192 0.00207 1.89424 A53 2.35420 0.00001 0.00000 -0.00086 -0.00094 2.35326 A54 2.03681 0.00000 0.00000 -0.00106 -0.00114 2.03567 A55 1.87520 0.00020 0.00000 0.00058 0.00052 1.87572 D1 -0.79170 0.00001 0.00000 0.04206 0.04255 -0.74915 D2 2.31385 -0.00001 0.00000 0.03772 0.03773 2.35159 D3 1.25903 0.00005 0.00000 0.06900 0.06902 1.32805 D4 1.22710 -0.00001 0.00000 0.03889 0.03903 1.26613 D5 -1.95053 -0.00002 0.00000 0.03455 0.03421 -1.91632 D6 -3.00536 0.00004 0.00000 0.06583 0.06550 -2.93986 D7 -2.95022 -0.00001 0.00000 0.03758 0.03813 -2.91209 D8 0.15534 -0.00002 0.00000 0.03324 0.03331 0.18865 D9 -0.89949 0.00004 0.00000 0.06452 0.06460 -0.83489 D10 -0.01584 -0.00001 0.00000 -0.10133 -0.10130 -0.11714 D11 2.07387 -0.00002 0.00000 -0.09930 -0.09950 1.97437 D12 -2.19980 -0.00002 0.00000 -0.09773 -0.09768 -2.29748 D13 -2.10549 0.00000 0.00000 -0.09983 -0.09961 -2.20510 D14 -0.01577 -0.00002 0.00000 -0.09781 -0.09781 -0.11358 D15 1.99375 -0.00001 0.00000 -0.09624 -0.09599 1.89775 D16 2.16888 0.00000 0.00000 -0.09852 -0.09859 2.07028 D17 -2.02459 -0.00001 0.00000 -0.09650 -0.09679 -2.12139 D18 -0.01507 -0.00001 0.00000 -0.09492 -0.09498 -0.11005 D19 2.96511 0.00002 0.00000 0.09212 0.09143 3.05654 D20 -1.21301 -0.00003 0.00000 0.09699 0.09700 -1.11601 D21 0.80942 0.00001 0.00000 0.09563 0.09511 0.90453 D22 -0.14093 0.00004 0.00000 0.09623 0.09601 -0.04493 D23 1.96413 -0.00002 0.00000 0.10110 0.10158 2.06572 D24 -2.29663 0.00003 0.00000 0.09974 0.09969 -2.19693 D25 1.04391 -0.00001 0.00000 0.11445 0.11420 1.15811 D26 -3.13421 -0.00006 0.00000 0.11932 0.11978 -3.01444 D27 -1.11179 -0.00002 0.00000 0.11796 0.11789 -0.99390 D28 -1.13509 -0.00003 0.00000 0.00276 0.00301 -1.13208 D29 1.10351 0.00006 0.00000 0.00309 0.00369 1.10720 D30 -3.03943 0.00005 0.00000 -0.00187 -0.00149 -3.04092 D31 1.03240 -0.00006 0.00000 -0.00921 -0.01062 1.02178 D32 -3.01218 0.00003 0.00000 -0.00889 -0.00995 -3.02213 D33 -0.87194 0.00002 0.00000 -0.01385 -0.01513 -0.88706 D34 3.01807 -0.00012 0.00000 -0.03007 -0.03029 2.98778 D35 -1.02652 -0.00003 0.00000 -0.02975 -0.02961 -1.05613 D36 1.11373 -0.00004 0.00000 -0.03471 -0.03479 1.07894 D37 0.80870 -0.00010 0.00000 0.03578 0.03506 0.84376 D38 -1.21109 -0.00003 0.00000 0.03335 0.03307 -1.17802 D39 2.96499 -0.00003 0.00000 0.03006 0.02943 2.99443 D40 -2.29226 -0.00011 0.00000 0.03806 0.03774 -2.25452 D41 1.97114 -0.00003 0.00000 0.03563 0.03575 2.00688 D42 -0.13596 -0.00004 0.00000 0.03234 0.03211 -0.10386 D43 -1.23536 -0.00008 0.00000 0.05369 0.05369 -1.18167 D44 3.02803 -0.00001 0.00000 0.05126 0.05170 3.07974 D45 0.92093 -0.00002 0.00000 0.04796 0.04806 0.96899 D46 -0.79159 -0.00001 0.00000 0.10072 0.10093 -0.69066 D47 -2.94814 0.00000 0.00000 0.09523 0.09580 -2.85235 D48 1.23097 0.00001 0.00000 0.10276 0.10264 1.33361 D49 2.30996 0.00000 0.00000 0.09850 0.09831 2.40827 D50 0.15340 0.00001 0.00000 0.09301 0.09318 0.24658 D51 -1.95067 0.00002 0.00000 0.10053 0.10002 -1.85065 D52 1.13277 0.00001 0.00000 0.10114 0.10108 1.23385 D53 -1.02379 0.00002 0.00000 0.09565 0.09595 -0.92784 D54 -3.12787 0.00002 0.00000 0.10317 0.10280 -3.02507 D55 -1.10920 -0.00002 0.00000 0.01294 0.01261 -1.09659 D56 1.12936 0.00005 0.00000 0.01241 0.01239 1.14175 D57 3.03419 -0.00007 0.00000 0.00871 0.00855 3.04274 D58 3.00560 0.00008 0.00000 0.00818 0.00894 3.01454 D59 -1.03902 0.00015 0.00000 0.00765 0.00871 -1.03031 D60 0.86581 0.00004 0.00000 0.00396 0.00488 0.87068 D61 1.01732 0.00002 0.00000 0.00214 0.00205 1.01936 D62 -3.02731 0.00009 0.00000 0.00161 0.00183 -3.02548 D63 -1.12248 -0.00002 0.00000 -0.00208 -0.00201 -1.12449 D64 -0.01662 0.00000 0.00000 -0.15706 -0.15687 -0.17349 D65 2.16456 -0.00002 0.00000 -0.16044 -0.16062 2.00395 D66 -2.10749 -0.00002 0.00000 -0.16384 -0.16350 -2.27099 D67 -2.19880 0.00003 0.00000 -0.16240 -0.16206 -2.36086 D68 -0.01762 0.00001 0.00000 -0.16578 -0.16580 -0.18342 D69 1.99351 0.00001 0.00000 -0.16917 -0.16869 1.82483 D70 2.07297 0.00001 0.00000 -0.16402 -0.16420 1.90877 D71 -2.02903 0.00000 0.00000 -0.16740 -0.16795 -2.19697 D72 -0.01790 0.00000 0.00000 -0.17079 -0.17083 -0.18873 D73 0.00141 0.00002 0.00000 -0.01477 -0.01490 -0.01349 D74 -1.53349 0.00004 0.00000 -0.00663 -0.00662 -1.54011 D75 1.70011 0.00003 0.00000 0.00001 -0.00011 1.69999 D76 1.53485 -0.00002 0.00000 -0.01467 -0.01478 1.52006 D77 -0.00006 0.00000 0.00000 -0.00653 -0.00650 -0.00656 D78 -3.04964 -0.00001 0.00000 0.00011 0.00001 -3.04964 D79 -1.69788 0.00000 0.00000 -0.01224 -0.01228 -1.71016 D80 3.05040 0.00002 0.00000 -0.00410 -0.00399 3.04641 D81 0.00082 0.00000 0.00000 0.00254 0.00251 0.00333 D82 -1.85683 0.00010 0.00000 -0.00110 -0.00071 -1.85754 D83 1.28199 0.00009 0.00000 -0.00319 -0.00286 1.27913 D84 3.05174 0.00001 0.00000 -0.00215 -0.00212 3.04961 D85 -0.09263 -0.00001 0.00000 -0.00424 -0.00428 -0.09690 D86 -0.00651 -0.00001 0.00000 -0.00410 -0.00416 -0.01067 D87 3.13232 -0.00002 0.00000 -0.00619 -0.00632 3.12600 D88 1.85078 -0.00003 0.00000 0.00567 0.00518 1.85596 D89 -1.28857 -0.00003 0.00000 0.00666 0.00626 -1.28231 D90 0.00513 0.00000 0.00000 -0.00019 -0.00008 0.00505 D91 -3.13422 0.00000 0.00000 0.00081 0.00101 -3.13321 D92 -3.05220 -0.00002 0.00000 0.00562 0.00557 -3.04663 D93 0.09163 -0.00002 0.00000 0.00662 0.00665 0.09829 D94 -0.00911 -0.00001 0.00000 -0.00239 -0.00253 -0.01165 D95 3.13070 -0.00001 0.00000 -0.00318 -0.00339 3.12731 D96 0.00960 0.00001 0.00000 0.00393 0.00407 0.01367 D97 -3.12979 0.00002 0.00000 0.00558 0.00578 -3.12402 Item Value Threshold Converged? Maximum Force 0.001196 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.335165 0.001800 NO RMS Displacement 0.060490 0.001200 NO Predicted change in Energy=-8.025857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017590 -2.281306 -2.784353 2 6 0 3.435187 -2.332564 -3.040297 3 6 0 2.481661 0.168576 -3.096399 4 6 0 1.440999 -0.808832 -2.908979 5 1 0 1.449722 -2.859227 -3.565163 6 1 0 1.753101 -2.705807 -1.783222 7 1 0 0.768339 -0.853659 -3.809610 8 1 0 0.808865 -0.585877 -2.013000 9 6 0 3.958978 -1.575963 -4.141528 10 1 0 5.075662 -1.615398 -4.199261 11 1 0 3.544038 -1.963029 -5.113706 12 6 0 3.497837 -0.062499 -4.091519 13 1 0 4.386871 0.601595 -3.932756 14 1 0 3.102731 0.135292 -5.126176 15 1 0 2.535085 1.064116 -2.467330 16 1 0 4.114929 -2.899843 -2.395570 17 6 0 3.602608 -0.044570 -0.689841 18 1 0 2.609566 0.311675 -0.418535 19 6 0 4.105069 -1.311121 -0.663411 20 1 0 3.625139 -2.241652 -0.360252 21 6 0 5.552929 -1.236861 -1.009989 22 6 0 4.715061 0.876378 -1.059087 23 8 0 5.888248 0.114206 -1.234692 24 8 0 6.450186 -2.052143 -1.134469 25 8 0 4.813126 2.078539 -1.234296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441429 0.000000 3 C 2.512899 2.677323 0.000000 4 C 1.586244 2.513123 1.439941 0.000000 5 H 1.125225 2.120125 3.232991 2.152852 0.000000 6 H 1.119114 2.132830 3.243040 2.227835 1.814081 7 H 2.156376 3.145009 2.118751 1.124997 2.132215 8 H 2.220469 3.317201 2.131009 1.118964 2.826310 9 C 2.471522 1.435099 2.513598 2.906524 2.876687 10 H 3.434706 2.132764 3.335822 3.940324 3.885439 11 H 2.803076 2.108893 3.121204 3.258185 2.754509 12 C 2.970340 2.502436 1.440927 2.487166 3.506211 13 H 3.904286 3.211149 2.125282 3.422804 4.554038 14 H 3.535763 3.248343 2.122930 2.927232 3.759834 15 H 3.400023 3.560325 1.095707 2.213597 4.216144 16 H 2.220940 1.095230 3.545973 3.433048 2.910830 17 C 3.449964 3.284447 2.663358 3.190803 4.563408 18 H 3.559647 3.814091 2.684733 2.970420 4.615315 19 C 3.130052 2.672392 3.277864 3.520247 4.227017 20 H 2.908960 2.688306 3.821418 3.649581 3.922409 21 C 4.091192 3.131700 3.970018 4.549432 5.098754 22 C 4.497096 3.982535 3.104787 4.120864 5.558562 23 O 4.808526 3.906968 3.882491 4.840791 5.828629 24 O 4.735245 3.577854 4.952773 5.457716 5.618212 25 O 5.406103 4.961672 3.542755 4.744756 6.413031 6 7 8 9 10 6 H 0.000000 7 H 2.916583 0.000000 8 H 2.332055 1.816908 0.000000 9 C 3.421117 3.288172 3.928627 0.000000 10 H 4.250370 4.391482 4.903592 1.118871 0.000000 11 H 3.853738 3.261270 4.357993 1.125667 1.817396 12 C 3.919109 2.855795 3.438711 1.582948 2.216447 13 H 4.743011 3.902142 4.230566 2.228999 2.336775 14 H 4.590064 2.856705 3.933672 2.151996 2.795809 15 H 3.910476 2.932740 2.430788 3.435175 4.078470 16 H 2.447622 4.169658 4.053500 2.196667 2.413733 17 C 3.420284 4.291930 3.138274 3.792928 4.117453 18 H 3.420687 4.030820 2.567186 4.386885 4.908068 19 C 2.954807 4.608862 3.634877 3.491243 3.679249 20 H 2.396833 4.688912 3.661224 3.853911 4.151410 21 C 4.146611 5.556709 4.892438 3.530184 3.246926 22 C 4.704215 5.112243 4.278611 4.010871 4.024883 23 O 5.035156 5.812094 5.186136 3.876654 3.527109 24 O 4.786520 6.393445 5.894596 3.933862 3.387184 25 O 5.705702 5.620527 4.872330 4.747309 4.743956 11 12 13 14 15 11 H 0.000000 12 C 2.158475 0.000000 13 H 2.946576 1.120986 0.000000 14 H 2.144262 1.125054 1.814030 0.000000 15 H 4.145468 2.198668 2.406349 2.873047 0.000000 16 H 2.931178 3.362673 3.833662 4.206281 4.267790 17 C 4.822292 3.403338 3.398397 4.468031 2.351226 18 H 5.300203 3.797347 3.948749 4.736688 2.183868 19 C 4.532645 3.698610 3.798226 4.797194 3.370568 20 H 4.762303 4.322877 4.628939 5.351337 4.068919 21 C 4.626387 3.885660 3.644472 4.982897 4.065184 22 C 5.086597 3.399819 2.905373 4.437346 2.602056 23 O 4.985677 3.729175 3.125897 4.785728 3.696678 24 O 4.928283 4.628088 4.373787 5.650138 5.178380 25 O 5.744099 3.804964 3.105599 4.674226 2.781888 16 17 18 19 20 16 H 0.000000 17 C 3.365199 0.000000 18 H 4.060620 1.089335 0.000000 19 C 2.350428 1.362834 2.220352 0.000000 20 H 2.194454 2.221779 2.748502 1.090012 0.000000 21 C 2.598689 2.308203 3.378041 1.490613 2.268951 22 C 4.050456 1.490651 2.272071 2.305169 3.376154 23 O 3.684670 2.355041 3.384502 2.353220 3.381771 24 O 2.786108 3.512370 4.566241 2.504113 2.935340 25 O 5.159489 2.503873 2.939889 3.509566 4.565010 21 22 23 24 25 21 C 0.000000 22 C 2.273810 0.000000 23 O 1.410076 1.410003 0.000000 24 O 1.218709 3.404788 2.240288 0.000000 25 O 3.404335 1.218813 2.239306 4.444375 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.334942 0.772179 -0.857944 2 6 0 -1.437634 1.334658 0.119897 3 6 0 -1.407323 -1.342461 0.133257 4 6 0 -2.382021 -0.811648 -0.784147 5 1 0 -3.396525 1.082500 -0.650880 6 1 0 -2.080457 1.093234 -1.899374 7 1 0 -3.426349 -1.038297 -0.432539 8 1 0 -2.263200 -1.230121 -1.815089 9 6 0 -1.452903 0.797744 1.450686 10 1 0 -0.661726 1.243334 2.104414 11 1 0 -2.452261 0.982303 1.934782 12 6 0 -1.298670 -0.777668 1.454421 13 1 0 -0.332875 -1.064741 1.945785 14 1 0 -2.137746 -1.131069 2.115334 15 1 0 -0.721264 -2.140674 -0.171296 16 1 0 -0.727866 2.127001 -0.140773 17 6 0 0.772521 -0.675832 -1.244191 18 1 0 0.297332 -1.365529 -1.940728 19 6 0 0.770714 0.686989 -1.238559 20 1 0 0.298578 1.382959 -1.931986 21 6 0 1.676806 1.141753 -0.145804 22 6 0 1.677268 -1.132051 -0.150876 23 8 0 2.217157 0.003498 0.487212 24 8 0 2.023179 2.226506 0.288464 25 8 0 2.022348 -2.217865 0.282061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1514140 0.7162508 0.5885106 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1254264518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003742 0.002315 -0.003870 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.684852039478E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9999 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 -0.000536461 -0.000599756 0.000185862 2 6 -0.001283283 -0.003257294 0.003865407 3 6 -0.000527839 0.000711254 0.000948074 4 6 -0.000423625 0.000265395 0.000005776 5 1 -0.000052804 -0.000075648 0.000083035 6 1 0.000096351 -0.000037676 0.000044029 7 1 0.000037725 0.000134631 -0.000066011 8 1 -0.000168557 -0.000012046 -0.000049250 9 6 0.002058967 0.002327187 -0.004307284 10 1 0.000258103 0.000233067 0.000103543 11 1 0.000124355 0.000298809 -0.000361818 12 6 0.000462267 0.000442395 -0.000890339 13 1 0.000049234 0.000004207 -0.000066723 14 1 -0.000043849 -0.000312002 -0.000036754 15 1 0.000041676 0.000222126 0.000086907 16 1 -0.000268259 -0.000386743 0.000327599 17 6 0.001381586 -0.005001420 -0.000137859 18 1 0.000006131 0.000014428 0.000093883 19 6 -0.002304475 0.003259377 0.000878730 20 1 -0.000098885 0.000390146 -0.000144244 21 6 0.000403737 0.000167552 -0.000254950 22 6 0.000483783 0.000927811 -0.000208450 23 8 0.000123141 0.000104308 -0.000239918 24 8 0.000162508 -0.000075671 0.000108391 25 8 0.000018472 0.000255564 0.000032364 ------------------------------------------------------------------- Cartesian Forces: Max 0.005001420 RMS 0.001186577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005526560 RMS 0.000558750 Search for a saddle point. Step number 63 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 31 32 42 43 44 57 58 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01007 -0.00034 0.00025 0.00213 0.00413 Eigenvalues --- 0.00722 0.01059 0.01207 0.01288 0.01882 Eigenvalues --- 0.02071 0.02657 0.02875 0.02996 0.03344 Eigenvalues --- 0.03516 0.03624 0.03662 0.03756 0.03854 Eigenvalues --- 0.03902 0.04081 0.04128 0.04310 0.04759 Eigenvalues --- 0.05101 0.05158 0.05529 0.05626 0.06351 Eigenvalues --- 0.06863 0.06975 0.07237 0.08109 0.08293 Eigenvalues --- 0.09045 0.09421 0.10995 0.11737 0.14600 Eigenvalues --- 0.17457 0.18921 0.21673 0.27221 0.31021 Eigenvalues --- 0.31467 0.32113 0.32203 0.32301 0.32595 Eigenvalues --- 0.32746 0.33490 0.33700 0.33718 0.34410 Eigenvalues --- 0.34468 0.36378 0.40174 0.40659 0.41221 Eigenvalues --- 0.45458 0.47111 0.55226 0.57178 0.64513 Eigenvalues --- 1.07789 1.16627 1.43319 1.47402 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 -0.53666 -0.52677 0.19055 0.18153 -0.17557 D40 D49 D23 D50 D42 1 -0.17359 0.16970 -0.16296 0.15958 -0.15203 RFO step: Lambda0=8.017549771D-08 Lambda=-3.63183617D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09306191 RMS(Int)= 0.00326400 Iteration 2 RMS(Cart)= 0.00453153 RMS(Int)= 0.00114478 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00114477 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72391 0.00053 0.00000 0.00240 0.00220 2.72610 R2 2.99757 0.00074 0.00000 -0.00526 -0.00530 2.99226 R3 2.12637 0.00001 0.00000 0.00032 0.00032 2.12669 R4 2.11482 0.00003 0.00000 0.00052 0.00052 2.11534 R5 2.71194 0.00553 0.00000 0.03852 0.03875 2.75070 R6 2.06968 0.00023 0.00000 -0.00075 -0.00075 2.06894 R7 5.05009 0.00026 0.00000 0.00114 0.00091 5.05100 R8 2.72109 0.00064 0.00000 0.00336 0.00352 2.72461 R9 2.72296 0.00148 0.00000 0.01151 0.01155 2.73451 R10 2.07059 0.00023 0.00000 0.00069 0.00069 2.07128 R11 5.03302 0.00025 0.00000 -0.04853 -0.04845 4.98457 R12 2.12594 0.00002 0.00000 0.00099 0.00099 2.12693 R13 2.11454 0.00005 0.00000 0.00124 0.00124 2.11577 R14 2.11436 0.00024 0.00000 -0.00050 -0.00050 2.11386 R15 2.12720 0.00016 0.00000 -0.00184 -0.00184 2.12536 R16 2.99134 0.00016 0.00000 -0.00266 -0.00221 2.98913 R17 2.11836 0.00003 0.00000 0.00116 0.00116 2.11952 R18 2.12604 -0.00001 0.00000 -0.00057 -0.00057 2.12548 R19 2.05854 0.00002 0.00000 0.00191 0.00191 2.06045 R20 2.57538 -0.00338 0.00000 -0.02172 -0.02207 2.55332 R21 2.81692 0.00115 0.00000 0.00311 0.00315 2.82008 R22 2.05982 -0.00033 0.00000 -0.00339 -0.00339 2.05644 R23 2.81685 0.00087 0.00000 0.00297 0.00297 2.81982 R24 2.66466 0.00007 0.00000 0.00214 0.00207 2.66673 R25 2.30303 0.00016 0.00000 0.00019 0.00019 2.30322 R26 2.66452 -0.00016 0.00000 0.00056 0.00051 2.66503 R27 2.30322 0.00025 0.00000 -0.00034 -0.00034 2.30288 A1 1.95686 -0.00016 0.00000 0.00114 0.00036 1.95722 A2 1.93355 0.00012 0.00000 -0.00345 -0.00327 1.93028 A3 1.95820 -0.00007 0.00000 0.00009 0.00037 1.95856 A4 1.81193 0.00018 0.00000 0.00381 0.00483 1.81676 A5 1.91398 0.00000 0.00000 0.00047 -0.00002 1.91397 A6 1.88248 -0.00005 0.00000 -0.00193 -0.00208 1.88041 A7 2.06742 0.00002 0.00000 -0.01580 -0.01453 2.05289 A8 2.12265 -0.00015 0.00000 0.01282 0.01302 2.13567 A9 1.64587 0.00005 0.00000 -0.03682 -0.03729 1.60858 A10 2.09239 0.00013 0.00000 0.00310 0.00161 2.09400 A11 1.97089 -0.00048 0.00000 0.03596 0.03390 2.00479 A12 1.06880 0.00026 0.00000 0.01593 0.01806 1.08686 A13 2.08370 0.00037 0.00000 0.00187 0.00272 2.08642 A14 2.11214 -0.00016 0.00000 0.00223 0.00099 2.11314 A15 1.70343 -0.00022 0.00000 0.01868 0.01757 1.72100 A16 2.08654 -0.00020 0.00000 -0.00301 -0.00300 2.08354 A17 1.89060 -0.00008 0.00000 -0.02818 -0.02928 1.86132 A18 1.07711 0.00026 0.00000 0.03300 0.03482 1.11193 A19 1.95803 0.00026 0.00000 0.01061 0.00984 1.96786 A20 1.81651 0.00027 0.00000 0.00215 0.00322 1.81974 A21 1.90435 -0.00035 0.00000 0.00083 0.00030 1.90464 A22 1.93368 -0.00024 0.00000 -0.00605 -0.00589 1.92779 A23 1.95762 0.00006 0.00000 -0.00329 -0.00307 1.95455 A24 1.88724 0.00000 0.00000 -0.00430 -0.00446 1.88278 A25 1.96631 0.00037 0.00000 -0.00320 -0.00280 1.96352 A26 1.92506 0.00042 0.00000 0.00177 0.00199 1.92705 A27 1.95358 -0.00083 0.00000 -0.00435 -0.00553 1.94805 A28 1.88727 -0.00014 0.00000 0.00569 0.00550 1.89277 A29 1.90295 0.00009 0.00000 -0.00270 -0.00317 1.89978 A30 1.82209 0.00009 0.00000 0.00363 0.00484 1.82693 A31 1.96123 0.00028 0.00000 0.00495 0.00438 1.96560 A32 1.94603 -0.00017 0.00000 -0.00802 -0.00787 1.93816 A33 1.93827 0.00015 0.00000 0.00670 0.00689 1.94517 A34 1.91755 -0.00010 0.00000 -0.00070 -0.00119 1.91637 A35 1.81455 -0.00026 0.00000 -0.00282 -0.00198 1.81257 A36 1.88033 0.00009 0.00000 0.00020 0.00010 1.88043 A37 1.38492 -0.00015 0.00000 -0.03081 -0.02863 1.35629 A38 1.82045 0.00064 0.00000 0.01318 0.00754 1.82799 A39 1.61164 -0.00048 0.00000 0.03649 0.03880 1.65044 A40 2.25906 -0.00028 0.00000 0.00047 0.00022 2.25928 A41 2.14119 -0.00032 0.00000 -0.00887 -0.00857 2.13262 A42 1.87950 0.00059 0.00000 0.00711 0.00704 1.88654 A43 1.81888 0.00031 0.00000 0.00019 -0.00541 1.81347 A44 1.38035 -0.00011 0.00000 0.03666 0.03952 1.41988 A45 1.62655 -0.00022 0.00000 -0.07202 -0.07023 1.55631 A46 2.26067 -0.00018 0.00000 -0.00592 -0.00685 2.25381 A47 1.88316 0.00010 0.00000 -0.00040 -0.00049 1.88266 A48 2.13514 0.00008 0.00000 0.00899 0.00965 2.14480 A49 1.89206 0.00010 0.00000 0.00006 -0.00003 1.89203 A50 2.35398 -0.00003 0.00000 -0.00057 -0.00054 2.35344 A51 2.03714 -0.00008 0.00000 0.00053 0.00057 2.03771 A52 1.89424 -0.00025 0.00000 -0.00418 -0.00416 1.89008 A53 2.35326 0.00011 0.00000 0.00080 0.00079 2.35406 A54 2.03567 0.00015 0.00000 0.00337 0.00335 2.03902 A55 1.87572 -0.00054 0.00000 -0.00247 -0.00263 1.87308 D1 -0.74915 0.00002 0.00000 -0.02353 -0.02407 -0.77322 D2 2.35159 -0.00012 0.00000 -0.02008 -0.02111 2.33048 D3 1.32805 -0.00052 0.00000 -0.01079 -0.01298 1.31507 D4 1.26613 0.00022 0.00000 -0.02028 -0.01993 1.24620 D5 -1.91632 0.00008 0.00000 -0.01683 -0.01696 -1.93328 D6 -2.93986 -0.00032 0.00000 -0.00754 -0.00883 -2.94869 D7 -2.91209 0.00020 0.00000 -0.02509 -0.02461 -2.93669 D8 0.18865 0.00006 0.00000 -0.02164 -0.02164 0.16701 D9 -0.83489 -0.00034 0.00000 -0.01235 -0.01351 -0.84840 D10 -0.11714 0.00014 0.00000 0.02645 0.02641 -0.09074 D11 1.97437 0.00016 0.00000 0.02606 0.02652 2.00088 D12 -2.29748 0.00014 0.00000 0.02258 0.02315 -2.27433 D13 -2.20510 -0.00004 0.00000 0.02767 0.02720 -2.17790 D14 -0.11358 -0.00002 0.00000 0.02728 0.02731 -0.08628 D15 1.89775 -0.00004 0.00000 0.02380 0.02395 1.92170 D16 2.07028 -0.00008 0.00000 0.02774 0.02713 2.09741 D17 -2.12139 -0.00006 0.00000 0.02736 0.02724 -2.09415 D18 -0.11005 -0.00007 0.00000 0.02388 0.02388 -0.08618 D19 3.05654 -0.00030 0.00000 0.01214 0.01162 3.06815 D20 -1.11601 0.00006 0.00000 0.01850 0.01817 -1.09784 D21 0.90453 -0.00007 0.00000 0.02146 0.02205 0.92658 D22 -0.04493 -0.00016 0.00000 0.00851 0.00844 -0.03649 D23 2.06572 0.00021 0.00000 0.01486 0.01499 2.08070 D24 -2.19693 0.00008 0.00000 0.01782 0.01887 -2.17807 D25 1.15811 -0.00004 0.00000 0.04425 0.04554 1.20364 D26 -3.01444 0.00033 0.00000 0.05061 0.05209 -2.96235 D27 -0.99390 0.00020 0.00000 0.05357 0.05597 -0.93793 D28 -1.13208 0.00007 0.00000 -0.15549 -0.15491 -1.28699 D29 1.10720 -0.00015 0.00000 -0.15536 -0.15462 0.95257 D30 -3.04092 -0.00002 0.00000 -0.13435 -0.13474 3.10753 D31 1.02178 -0.00006 0.00000 -0.18082 -0.18067 0.84111 D32 -3.02213 -0.00028 0.00000 -0.18069 -0.18039 3.08067 D33 -0.88706 -0.00015 0.00000 -0.15968 -0.16050 -1.04756 D34 2.98778 0.00035 0.00000 -0.18861 -0.18765 2.80013 D35 -1.05613 0.00013 0.00000 -0.18848 -0.18736 -1.24349 D36 1.07894 0.00026 0.00000 -0.16747 -0.16748 0.91147 D37 0.84376 0.00040 0.00000 -0.02503 -0.02440 0.81936 D38 -1.17802 0.00005 0.00000 -0.03043 -0.03074 -1.20875 D39 2.99443 0.00018 0.00000 -0.01842 -0.01889 2.97553 D40 -2.25452 0.00031 0.00000 -0.05424 -0.05330 -2.30782 D41 2.00688 -0.00004 0.00000 -0.05964 -0.05964 1.94725 D42 -0.10386 0.00008 0.00000 -0.04763 -0.04779 -0.15165 D43 -1.18167 0.00050 0.00000 -0.00427 -0.00187 -1.18354 D44 3.07974 0.00015 0.00000 -0.00967 -0.00821 3.07153 D45 0.96899 0.00027 0.00000 0.00233 0.00364 0.97263 D46 -0.69066 -0.00003 0.00000 0.02679 0.02636 -0.66430 D47 -2.85235 0.00002 0.00000 0.03010 0.03062 -2.82172 D48 1.33361 -0.00008 0.00000 0.03071 0.03115 1.36476 D49 2.40827 0.00007 0.00000 0.05570 0.05486 2.46313 D50 0.24658 0.00012 0.00000 0.05901 0.05912 0.30571 D51 -1.85065 0.00002 0.00000 0.05961 0.05965 -1.79100 D52 1.23385 -0.00017 0.00000 0.03134 0.02912 1.26297 D53 -0.92784 -0.00012 0.00000 0.03464 0.03339 -0.89445 D54 -3.02507 -0.00022 0.00000 0.03525 0.03392 -2.99115 D55 -1.09659 0.00016 0.00000 -0.15680 -0.15733 -1.25392 D56 1.14175 -0.00019 0.00000 -0.16226 -0.16238 0.97936 D57 3.04274 0.00038 0.00000 -0.14279 -0.14237 2.90037 D58 3.01454 -0.00012 0.00000 -0.15715 -0.15742 2.85712 D59 -1.03031 -0.00046 0.00000 -0.16261 -0.16247 -1.19278 D60 0.87068 0.00010 0.00000 -0.14314 -0.14245 0.72823 D61 1.01936 0.00005 0.00000 -0.17010 -0.17023 0.84913 D62 -3.02548 -0.00029 0.00000 -0.17556 -0.17528 3.08242 D63 -1.12449 0.00027 0.00000 -0.15609 -0.15527 -1.27976 D64 -0.17349 0.00016 0.00000 -0.02178 -0.02169 -0.19519 D65 2.00395 0.00007 0.00000 -0.02917 -0.02966 1.97429 D66 -2.27099 -0.00001 0.00000 -0.03070 -0.03109 -2.30208 D67 -2.36086 0.00020 0.00000 -0.01257 -0.01193 -2.37279 D68 -0.18342 0.00011 0.00000 -0.01996 -0.01990 -0.20332 D69 1.82483 0.00004 0.00000 -0.02150 -0.02132 1.80350 D70 1.90877 0.00028 0.00000 -0.01973 -0.01927 1.88950 D71 -2.19697 0.00019 0.00000 -0.02711 -0.02724 -2.22421 D72 -0.18873 0.00011 0.00000 -0.02865 -0.02866 -0.21739 D73 -0.01349 -0.00009 0.00000 0.14833 0.14892 0.13543 D74 -1.54011 -0.00016 0.00000 0.10128 0.10300 -1.43711 D75 1.69999 -0.00018 0.00000 0.06953 0.07041 1.77041 D76 1.52006 0.00017 0.00000 0.11867 0.11749 1.63756 D77 -0.00656 0.00010 0.00000 0.07161 0.07157 0.06501 D78 -3.04964 0.00008 0.00000 0.03986 0.03898 -3.01065 D79 -1.71016 0.00004 0.00000 0.10175 0.10146 -1.60869 D80 3.04641 -0.00004 0.00000 0.05469 0.05554 3.10195 D81 0.00333 -0.00006 0.00000 0.02294 0.02295 0.02628 D82 -1.85754 -0.00045 0.00000 -0.03797 -0.03418 -1.89172 D83 1.27913 -0.00038 0.00000 -0.04027 -0.03711 1.24202 D84 3.04961 0.00002 0.00000 -0.02558 -0.02546 3.02416 D85 -0.09690 0.00009 0.00000 -0.02788 -0.02839 -0.12529 D86 -0.01067 0.00015 0.00000 -0.01056 -0.01130 -0.02197 D87 3.12600 0.00021 0.00000 -0.01286 -0.01423 3.11177 D88 1.85596 0.00022 0.00000 -0.05330 -0.05701 1.79895 D89 -1.28231 0.00016 0.00000 -0.06125 -0.06433 -1.34664 D90 0.00505 -0.00005 0.00000 -0.02808 -0.02735 -0.02230 D91 -3.13321 -0.00011 0.00000 -0.03603 -0.03467 3.11530 D92 -3.04663 -0.00005 0.00000 -0.05609 -0.05637 -3.10300 D93 0.09829 -0.00011 0.00000 -0.06404 -0.06368 0.03460 D94 -0.01165 0.00015 0.00000 0.02099 0.01978 0.00813 D95 3.12731 0.00019 0.00000 0.02729 0.02558 -3.13030 D96 0.01367 -0.00019 0.00000 -0.00726 -0.00614 0.00753 D97 -3.12402 -0.00024 0.00000 -0.00543 -0.00381 -3.12782 Item Value Threshold Converged? Maximum Force 0.005527 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.329497 0.001800 NO RMS Displacement 0.092936 0.001200 NO Predicted change in Energy=-2.662847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081366 -2.318217 -2.788027 2 6 0 3.501209 -2.298978 -3.042478 3 6 0 2.422885 0.162411 -3.073813 4 6 0 1.439463 -0.873481 -2.877334 5 1 0 1.544553 -2.906219 -3.583389 6 1 0 1.834947 -2.779322 -1.798230 7 1 0 0.747323 -0.931823 -3.762962 8 1 0 0.815971 -0.692024 -1.965262 9 6 0 3.975332 -1.499307 -4.162534 10 1 0 5.091417 -1.485002 -4.236222 11 1 0 3.559808 -1.894237 -5.130160 12 6 0 3.449565 -0.009812 -4.078897 13 1 0 4.309784 0.687226 -3.899594 14 1 0 3.052712 0.194054 -5.111379 15 1 0 2.414112 1.073664 -2.464782 16 1 0 4.217683 -2.830017 -2.407400 17 6 0 3.626235 0.013677 -0.731293 18 1 0 2.668862 0.466548 -0.472078 19 6 0 4.022335 -1.274103 -0.629531 20 1 0 3.450776 -2.145831 -0.317070 21 6 0 5.479879 -1.331029 -0.944075 22 6 0 4.803730 0.828913 -1.150720 23 8 0 5.917925 -0.028214 -1.263752 24 8 0 6.318292 -2.215070 -0.976220 25 8 0 4.987366 2.006220 -1.406239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442592 0.000000 3 C 2.520283 2.687415 0.000000 4 C 1.583438 2.511993 1.441803 0.000000 5 H 1.125396 2.118922 3.232279 2.154433 0.000000 6 H 1.119391 2.134318 3.259843 2.225557 1.813070 7 H 2.156908 3.157862 2.116550 1.125521 2.136834 8 H 2.218709 3.309562 2.130990 1.119618 2.837574 9 C 2.479312 1.455606 2.521252 2.911018 2.867664 10 H 3.442663 2.148567 3.344582 3.944275 3.876377 11 H 2.801988 2.127360 3.122652 3.257764 2.734567 12 C 2.977759 2.513386 1.447040 2.496034 3.501967 13 H 3.903091 3.210273 2.125496 3.423385 4.545254 14 H 3.557104 3.270582 2.132923 2.955192 3.771073 15 H 3.423458 3.590296 1.096074 2.216194 4.224557 16 H 2.229499 1.094834 3.552468 3.430361 2.921366 17 C 3.471960 3.271938 2.637721 3.189752 4.581882 18 H 3.669290 3.866251 2.630975 3.015354 4.724393 19 C 3.084905 2.672874 3.255200 3.447368 4.186703 20 H 2.830305 2.730174 3.739542 3.495598 3.857553 21 C 3.990563 3.042262 4.013895 4.502422 4.993395 22 C 4.471741 3.880594 3.132241 4.147003 5.521895 23 O 4.720881 3.763077 3.940553 4.834744 5.726256 24 O 4.609212 3.494628 5.022600 5.405282 5.483029 25 O 5.390263 4.839491 3.571693 4.800460 6.381614 6 7 8 9 10 6 H 0.000000 7 H 2.907980 0.000000 8 H 2.328739 1.814922 0.000000 9 C 3.436512 3.301777 3.932082 0.000000 10 H 4.268919 4.404672 4.905661 1.118607 0.000000 11 H 3.854903 3.271932 4.357813 1.124691 1.820008 12 C 3.934288 2.872634 3.445096 1.581778 2.212830 13 H 4.749474 3.915497 4.225009 2.227537 2.332990 14 H 4.615287 2.898387 3.960581 2.149187 2.782346 15 H 3.952876 2.912977 2.433358 3.455423 4.105209 16 H 2.459896 4.181397 4.042047 2.215856 2.432502 17 C 3.485386 4.286387 3.149330 3.766218 4.083787 18 H 3.604132 4.059270 2.646714 4.380744 4.883247 19 C 2.901071 4.545464 3.521898 3.540485 3.767709 20 H 2.281677 4.544958 3.431077 3.934557 4.299785 21 C 4.014059 5.522913 4.816969 3.556748 3.318560 22 C 4.717234 5.135994 4.344991 3.895879 3.867466 23 O 4.952269 5.813577 5.192561 3.786914 3.411880 24 O 4.592872 6.359901 5.794257 4.019251 3.558909 25 O 5.743938 5.671349 4.999356 4.572756 4.495360 11 12 13 14 15 11 H 0.000000 12 C 2.160640 0.000000 13 H 2.956469 1.121601 0.000000 14 H 2.149060 1.124754 1.814351 0.000000 15 H 4.150337 2.202601 2.408650 2.861119 0.000000 16 H 2.953287 3.367115 3.821795 4.220623 4.300568 17 C 4.795266 3.352345 3.310444 4.421155 2.365967 18 H 5.297624 3.720963 3.806468 4.663123 2.098657 19 C 4.566635 3.718148 3.823970 4.814833 3.386228 20 H 4.820894 4.325959 4.647428 5.349665 4.006556 21 C 4.639739 3.961679 3.765311 5.058007 4.182586 22 C 4.979843 3.333384 2.796492 4.376749 2.738054 23 O 4.898150 3.744087 3.169485 4.802404 3.864365 24 O 4.996738 4.766484 4.582962 5.793741 5.317350 25 O 5.578448 3.684063 2.900980 4.555754 2.934589 16 17 18 19 20 16 H 0.000000 17 C 3.353466 0.000000 18 H 4.124519 1.090343 0.000000 19 C 2.370622 1.351158 2.210553 0.000000 20 H 2.329321 2.205865 2.731289 1.088219 0.000000 21 C 2.445695 2.299892 3.369849 1.492184 2.274708 22 C 3.912858 1.492320 2.269256 2.303234 3.372618 23 O 3.471145 2.353106 3.380525 2.355363 3.386344 24 O 2.615148 3.503494 4.556707 2.505401 2.943114 25 O 4.998392 2.505685 2.935763 3.506434 4.559268 21 22 23 24 25 21 C 0.000000 22 C 2.272714 0.000000 23 O 1.411171 1.410274 0.000000 24 O 1.218810 3.404435 2.241720 0.000000 25 O 3.404908 1.218633 2.241688 4.446973 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.256837 0.995572 -0.712821 2 6 0 -1.315572 1.328362 0.328497 3 6 0 -1.492123 -1.321612 -0.082191 4 6 0 -2.408841 -0.569148 -0.902082 5 1 0 -3.291824 1.339905 -0.435783 6 1 0 -1.990353 1.469205 -1.691441 7 1 0 -3.472098 -0.782885 -0.601087 8 1 0 -2.302201 -0.819406 -1.988150 9 6 0 -1.392724 0.577536 1.573124 10 1 0 -0.579087 0.852236 2.289934 11 1 0 -2.383656 0.751970 2.075675 12 6 0 -1.342610 -0.982496 1.316584 13 1 0 -0.391686 -1.405861 1.734309 14 1 0 -2.195261 -1.383891 1.930538 15 1 0 -0.895725 -2.138734 -0.504091 16 1 0 -0.539856 2.089522 0.195978 17 6 0 0.758805 -0.631715 -1.271702 18 1 0 0.301463 -1.294463 -2.006857 19 6 0 0.772719 0.718542 -1.224377 20 1 0 0.283064 1.433917 -1.882175 21 6 0 1.687005 1.128524 -0.118661 22 6 0 1.633603 -1.142837 -0.176029 23 8 0 2.187021 -0.036476 0.501147 24 8 0 2.069750 2.195551 0.329067 25 8 0 1.942812 -2.248560 0.232423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1466311 0.7262008 0.5955397 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.8684804672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998846 -0.045764 -0.000291 0.014550 Ang= -5.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.596002054954E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 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 0.001867457 -0.000836308 0.000015556 2 6 0.001764188 0.006647176 -0.009099707 3 6 0.001881891 -0.001217587 -0.001954443 4 6 -0.000085540 0.001949808 -0.000367744 5 1 -0.000124542 0.000079607 -0.000056823 6 1 -0.000048650 0.000058904 -0.000082607 7 1 0.000242018 -0.000338776 -0.000141955 8 1 0.000060448 0.000087979 -0.000098353 9 6 -0.003786931 -0.003075507 0.009349310 10 1 -0.000312467 -0.000385212 0.000304465 11 1 0.000221532 -0.000456962 0.000618985 12 6 -0.000975734 -0.002296675 0.002166353 13 1 -0.000128972 0.000288410 -0.000138663 14 1 -0.000614278 0.000112803 0.000418201 15 1 0.000411494 -0.000552099 -0.000275315 16 1 -0.001258930 -0.000814037 -0.000660640 17 6 -0.005502788 0.011609775 -0.000843335 18 1 0.000046850 -0.000164330 0.000056001 19 6 0.003861640 -0.009211763 -0.000875590 20 1 0.000746023 -0.001561172 0.001062901 21 6 0.001036296 0.000043283 -0.000078587 22 6 0.000547862 0.000320260 0.000405941 23 8 -0.000401014 -0.000288822 0.000509737 24 8 0.000355387 0.000042018 -0.000090705 25 8 0.000196760 -0.000040772 -0.000142982 ------------------------------------------------------------------- Cartesian Forces: Max 0.011609775 RMS 0.002701054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010888827 RMS 0.001283774 Search for a saddle point. Step number 64 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01006 0.00018 0.00119 0.00210 0.00411 Eigenvalues --- 0.00723 0.01058 0.01208 0.01288 0.01880 Eigenvalues --- 0.02063 0.02651 0.02878 0.02996 0.03355 Eigenvalues --- 0.03519 0.03627 0.03663 0.03758 0.03848 Eigenvalues --- 0.03903 0.04081 0.04115 0.04323 0.04777 Eigenvalues --- 0.05102 0.05155 0.05520 0.05632 0.06350 Eigenvalues --- 0.06864 0.06975 0.07239 0.08113 0.08297 Eigenvalues --- 0.09047 0.09420 0.10995 0.11721 0.14565 Eigenvalues --- 0.17438 0.18907 0.21664 0.27229 0.31078 Eigenvalues --- 0.31467 0.32113 0.32203 0.32301 0.32595 Eigenvalues --- 0.32746 0.33498 0.33696 0.33726 0.34408 Eigenvalues --- 0.34468 0.36432 0.40298 0.40665 0.41221 Eigenvalues --- 0.45471 0.47195 0.55258 0.57246 0.64503 Eigenvalues --- 1.07793 1.16621 1.43321 1.47403 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 0.53825 0.52533 -0.19293 -0.18281 0.17864 D40 D49 D50 D23 D42 1 0.17606 -0.17206 -0.16239 0.16215 0.15425 RFO step: Lambda0=9.054100688D-06 Lambda=-1.44998471D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05000665 RMS(Int)= 0.00098458 Iteration 2 RMS(Cart)= 0.00132733 RMS(Int)= 0.00036318 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00036318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72610 -0.00118 0.00000 -0.00123 -0.00144 2.72467 R2 2.99226 0.00087 0.00000 0.00450 0.00425 2.99651 R3 2.12669 0.00006 0.00000 -0.00024 -0.00024 2.12645 R4 2.11534 -0.00009 0.00000 -0.00038 -0.00038 2.11496 R5 2.75070 -0.01089 0.00000 -0.02779 -0.02781 2.72288 R6 2.06894 -0.00081 0.00000 0.00055 0.00055 2.06949 R7 5.05100 0.00050 0.00000 0.03557 0.03526 5.08626 R8 2.72461 -0.00126 0.00000 -0.00225 -0.00224 2.72237 R9 2.73451 -0.00414 0.00000 -0.00969 -0.00946 2.72505 R10 2.07128 -0.00062 0.00000 -0.00125 -0.00125 2.07003 R11 4.98457 -0.00083 0.00000 0.02172 0.02201 5.00658 R12 2.12693 -0.00002 0.00000 -0.00021 -0.00021 2.12671 R13 2.11577 -0.00010 0.00000 -0.00110 -0.00110 2.11467 R14 2.11386 -0.00034 0.00000 0.00109 0.00109 2.11495 R15 2.12536 -0.00045 0.00000 0.00109 0.00109 2.12645 R16 2.98913 -0.00147 0.00000 -0.00027 0.00004 2.98917 R17 2.11952 0.00006 0.00000 -0.00057 -0.00057 2.11895 R18 2.12548 -0.00015 0.00000 0.00051 0.00051 2.12599 R19 2.06045 -0.00010 0.00000 -0.00129 -0.00129 2.05916 R20 2.55332 0.00992 0.00000 0.01763 0.01766 2.57098 R21 2.82008 0.00023 0.00000 -0.00091 -0.00088 2.81919 R22 2.05644 0.00116 0.00000 0.00262 0.00262 2.05906 R23 2.81982 0.00068 0.00000 -0.00159 -0.00158 2.81824 R24 2.66673 0.00042 0.00000 -0.00115 -0.00122 2.66551 R25 2.30322 0.00022 0.00000 0.00001 0.00001 2.30323 R26 2.66503 0.00079 0.00000 -0.00056 -0.00061 2.66443 R27 2.30288 0.00002 0.00000 0.00027 0.00027 2.30315 A1 1.95722 -0.00028 0.00000 0.00008 -0.00026 1.95696 A2 1.93028 0.00000 0.00000 0.00298 0.00304 1.93332 A3 1.95856 0.00024 0.00000 -0.00121 -0.00108 1.95749 A4 1.81676 -0.00045 0.00000 -0.00397 -0.00362 1.81314 A5 1.91397 0.00048 0.00000 0.00087 0.00075 1.91472 A6 1.88041 -0.00003 0.00000 0.00114 0.00108 1.88148 A7 2.05289 -0.00014 0.00000 0.01254 0.01312 2.06601 A8 2.13567 0.00008 0.00000 -0.01489 -0.01471 2.12096 A9 1.60858 0.00052 0.00000 0.03389 0.03407 1.64265 A10 2.09400 0.00007 0.00000 0.00192 0.00108 2.09509 A11 2.00479 0.00007 0.00000 -0.03991 -0.04076 1.96403 A12 1.08686 -0.00033 0.00000 -0.01704 -0.01608 1.07078 A13 2.08642 -0.00096 0.00000 -0.00465 -0.00447 2.08195 A14 2.11314 0.00061 0.00000 0.00050 0.00031 2.11345 A15 1.72100 0.00113 0.00000 0.00802 0.00790 1.72889 A16 2.08354 0.00035 0.00000 0.00406 0.00404 2.08758 A17 1.86132 -0.00022 0.00000 0.00685 0.00640 1.86772 A18 1.11193 -0.00068 0.00000 -0.02066 -0.02022 1.09171 A19 1.96786 -0.00034 0.00000 -0.00421 -0.00445 1.96341 A20 1.81974 -0.00075 0.00000 -0.00483 -0.00452 1.81521 A21 1.90464 0.00080 0.00000 0.00138 0.00124 1.90588 A22 1.92779 0.00033 0.00000 0.00135 0.00140 1.92919 A23 1.95455 -0.00012 0.00000 0.00288 0.00294 1.95749 A24 1.88278 0.00005 0.00000 0.00323 0.00318 1.88596 A25 1.96352 -0.00093 0.00000 -0.00227 -0.00194 1.96157 A26 1.92705 -0.00097 0.00000 0.00033 0.00040 1.92745 A27 1.94805 0.00231 0.00000 0.00807 0.00730 1.95535 A28 1.89277 0.00040 0.00000 -0.00404 -0.00416 1.88861 A29 1.89978 -0.00026 0.00000 0.00231 0.00227 1.90205 A30 1.82693 -0.00056 0.00000 -0.00484 -0.00432 1.82261 A31 1.96560 -0.00010 0.00000 -0.00123 -0.00155 1.96405 A32 1.93816 0.00007 0.00000 0.00575 0.00574 1.94390 A33 1.94517 -0.00055 0.00000 -0.00752 -0.00733 1.93784 A34 1.91637 0.00025 0.00000 0.00006 0.00005 1.91642 A35 1.81257 0.00030 0.00000 0.00077 0.00096 1.81352 A36 1.88043 0.00005 0.00000 0.00191 0.00187 1.88231 A37 1.35629 0.00040 0.00000 0.01472 0.01527 1.37157 A38 1.82799 -0.00124 0.00000 0.00556 0.00409 1.83209 A39 1.65044 0.00118 0.00000 -0.02526 -0.02458 1.62586 A40 2.25928 0.00063 0.00000 -0.00014 -0.00012 2.25915 A41 2.13262 0.00064 0.00000 0.00520 0.00527 2.13789 A42 1.88654 -0.00128 0.00000 -0.00477 -0.00483 1.88170 A43 1.81347 -0.00109 0.00000 -0.00332 -0.00500 1.80847 A44 1.41988 0.00024 0.00000 -0.01726 -0.01634 1.40354 A45 1.55631 0.00117 0.00000 0.03596 0.03651 1.59282 A46 2.25381 0.00069 0.00000 0.00717 0.00707 2.26088 A47 1.88266 -0.00081 0.00000 -0.00025 -0.00030 1.88236 A48 2.14480 0.00010 0.00000 -0.00772 -0.00763 2.13717 A49 1.89203 -0.00029 0.00000 0.00024 0.00027 1.89230 A50 2.35344 0.00049 0.00000 0.00099 0.00098 2.35442 A51 2.03771 -0.00020 0.00000 -0.00124 -0.00125 2.03646 A52 1.89008 0.00008 0.00000 0.00242 0.00248 1.89256 A53 2.35406 0.00022 0.00000 -0.00012 -0.00015 2.35391 A54 2.03902 -0.00030 0.00000 -0.00229 -0.00232 2.03671 A55 1.87308 0.00229 0.00000 0.00270 0.00265 1.87574 D1 -0.77322 0.00057 0.00000 0.01984 0.01961 -0.75361 D2 2.33048 0.00086 0.00000 0.00684 0.00646 2.33694 D3 1.31507 0.00092 0.00000 -0.00181 -0.00237 1.31270 D4 1.24620 -0.00016 0.00000 0.01685 0.01688 1.26308 D5 -1.93328 0.00012 0.00000 0.00384 0.00373 -1.92955 D6 -2.94869 0.00019 0.00000 -0.00480 -0.00510 -2.95379 D7 -2.93669 -0.00004 0.00000 0.01954 0.01964 -2.91706 D8 0.16701 0.00025 0.00000 0.00654 0.00649 0.17350 D9 -0.84840 0.00032 0.00000 -0.00210 -0.00234 -0.85074 D10 -0.09074 -0.00025 0.00000 -0.01229 -0.01234 -0.10308 D11 2.00088 -0.00051 0.00000 -0.01595 -0.01583 1.98505 D12 -2.27433 -0.00047 0.00000 -0.01406 -0.01391 -2.28823 D13 -2.17790 0.00017 0.00000 -0.01349 -0.01365 -2.19154 D14 -0.08628 -0.00008 0.00000 -0.01715 -0.01713 -0.10341 D15 1.92170 -0.00004 0.00000 -0.01526 -0.01521 1.90649 D16 2.09741 0.00022 0.00000 -0.01315 -0.01336 2.08405 D17 -2.09415 -0.00003 0.00000 -0.01681 -0.01685 -2.11100 D18 -0.08618 0.00001 0.00000 -0.01492 -0.01493 -0.10110 D19 3.06815 0.00056 0.00000 -0.02425 -0.02449 3.04367 D20 -1.09784 -0.00025 0.00000 -0.03075 -0.03086 -1.12870 D21 0.92658 -0.00014 0.00000 -0.03162 -0.03151 0.89507 D22 -0.03649 0.00028 0.00000 -0.01118 -0.01118 -0.04767 D23 2.08070 -0.00053 0.00000 -0.01768 -0.01755 2.06315 D24 -2.17807 -0.00042 0.00000 -0.01855 -0.01820 -2.19627 D25 1.20364 -0.00007 0.00000 -0.04891 -0.04848 1.15517 D26 -2.96235 -0.00088 0.00000 -0.05541 -0.05485 -3.01719 D27 -0.93793 -0.00076 0.00000 -0.05628 -0.05550 -0.99343 D28 -1.28699 -0.00006 0.00000 0.08513 0.08499 -1.20199 D29 0.95257 0.00069 0.00000 0.08913 0.08929 1.04187 D30 3.10753 0.00054 0.00000 0.07640 0.07626 -3.09940 D31 0.84111 0.00009 0.00000 0.10557 0.10489 0.94600 D32 3.08067 0.00084 0.00000 0.10957 0.10919 -3.09333 D33 -1.04756 0.00069 0.00000 0.09684 0.09616 -0.95141 D34 2.80013 0.00006 0.00000 0.11804 0.11831 2.91844 D35 -1.24349 0.00081 0.00000 0.12204 0.12261 -1.12088 D36 0.91147 0.00066 0.00000 0.10931 0.10957 1.02104 D37 0.81936 -0.00096 0.00000 0.01390 0.01406 0.83342 D38 -1.20875 -0.00003 0.00000 0.02168 0.02156 -1.18720 D39 2.97553 -0.00024 0.00000 0.01474 0.01457 2.99010 D40 -2.30782 -0.00086 0.00000 0.02146 0.02173 -2.28609 D41 1.94725 0.00007 0.00000 0.02924 0.02923 1.97648 D42 -0.15165 -0.00015 0.00000 0.02230 0.02224 -0.12940 D43 -1.18354 -0.00106 0.00000 0.00193 0.00266 -1.18088 D44 3.07153 -0.00013 0.00000 0.00970 0.01016 3.08168 D45 0.97263 -0.00034 0.00000 0.00277 0.00317 0.97580 D46 -0.66430 -0.00009 0.00000 -0.02896 -0.02903 -0.69333 D47 -2.82172 -0.00040 0.00000 -0.03247 -0.03230 -2.85402 D48 1.36476 -0.00013 0.00000 -0.03373 -0.03360 1.33116 D49 2.46313 -0.00018 0.00000 -0.03642 -0.03661 2.42651 D50 0.30571 -0.00049 0.00000 -0.03993 -0.03988 0.26582 D51 -1.79100 -0.00023 0.00000 -0.04119 -0.04119 -1.83219 D52 1.26297 0.00067 0.00000 -0.01637 -0.01683 1.24615 D53 -0.89445 0.00036 0.00000 -0.01988 -0.02009 -0.91454 D54 -2.99115 0.00063 0.00000 -0.02114 -0.02140 -3.01255 D55 -1.25392 -0.00023 0.00000 0.07648 0.07653 -1.17740 D56 0.97936 0.00058 0.00000 0.07835 0.07879 1.05816 D57 2.90037 -0.00062 0.00000 0.06654 0.06689 2.96726 D58 2.85712 0.00040 0.00000 0.07526 0.07524 2.93236 D59 -1.19278 0.00121 0.00000 0.07713 0.07751 -1.11527 D60 0.72823 0.00001 0.00000 0.06532 0.06560 0.79383 D61 0.84913 -0.00002 0.00000 0.07553 0.07534 0.92447 D62 3.08242 0.00079 0.00000 0.07740 0.07760 -3.12316 D63 -1.27976 -0.00041 0.00000 0.06560 0.06570 -1.21406 D64 -0.19519 -0.00004 0.00000 0.03466 0.03488 -0.16031 D65 1.97429 0.00016 0.00000 0.04130 0.04127 2.01556 D66 -2.30208 0.00048 0.00000 0.04392 0.04394 -2.25814 D67 -2.37279 -0.00026 0.00000 0.03033 0.03063 -2.34216 D68 -0.20332 -0.00005 0.00000 0.03697 0.03702 -0.16629 D69 1.80350 0.00027 0.00000 0.03958 0.03969 1.84320 D70 1.88950 -0.00032 0.00000 0.03637 0.03656 1.92607 D71 -2.22421 -0.00012 0.00000 0.04301 0.04296 -2.18125 D72 -0.21739 0.00020 0.00000 0.04563 0.04563 -0.17177 D73 0.13543 -0.00024 0.00000 -0.07724 -0.07711 0.05833 D74 -1.43711 0.00016 0.00000 -0.05365 -0.05322 -1.49033 D75 1.77041 0.00045 0.00000 -0.03943 -0.03928 1.73113 D76 1.63756 -0.00060 0.00000 -0.05348 -0.05376 1.58380 D77 0.06501 -0.00020 0.00000 -0.02989 -0.02987 0.03514 D78 -3.01065 0.00009 0.00000 -0.01567 -0.01593 -3.02659 D79 -1.60869 -0.00066 0.00000 -0.04998 -0.05005 -1.65875 D80 3.10195 -0.00026 0.00000 -0.02640 -0.02616 3.07578 D81 0.02628 0.00003 0.00000 -0.01218 -0.01223 0.01405 D82 -1.89172 0.00093 0.00000 0.01234 0.01327 -1.87845 D83 1.24202 0.00082 0.00000 0.01385 0.01462 1.25664 D84 3.02416 -0.00024 0.00000 0.01101 0.01104 3.03519 D85 -0.12529 -0.00035 0.00000 0.01252 0.01239 -0.11290 D86 -0.02197 -0.00020 0.00000 0.00814 0.00798 -0.01399 D87 3.11177 -0.00031 0.00000 0.00965 0.00933 3.12110 D88 1.79895 -0.00065 0.00000 0.02068 0.01950 1.81845 D89 -1.34664 -0.00068 0.00000 0.01963 0.01867 -1.32797 D90 -0.02230 0.00017 0.00000 0.01236 0.01261 -0.00969 D91 3.11530 0.00013 0.00000 0.01131 0.01178 3.12708 D92 -3.10300 0.00040 0.00000 0.02483 0.02470 -3.07831 D93 0.03460 0.00037 0.00000 0.02378 0.02386 0.05846 D94 0.00813 -0.00026 0.00000 -0.00701 -0.00738 0.00075 D95 -3.13030 -0.00024 0.00000 -0.00618 -0.00672 -3.13702 D96 0.00753 0.00033 0.00000 -0.00014 0.00016 0.00769 D97 -3.12782 0.00041 0.00000 -0.00134 -0.00093 -3.12875 Item Value Threshold Converged? Maximum Force 0.010889 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.206360 0.001800 NO RMS Displacement 0.050097 0.001200 NO Predicted change in Energy=-8.751672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034181 -2.304333 -2.800096 2 6 0 3.454990 -2.322908 -3.044706 3 6 0 2.446641 0.163675 -3.076917 4 6 0 1.430092 -0.841611 -2.899689 5 1 0 1.484555 -2.878303 -3.596776 6 1 0 1.770395 -2.754965 -1.810180 7 1 0 0.757131 -0.885649 -3.800649 8 1 0 0.793643 -0.644317 -2.000661 9 6 0 3.972631 -1.534459 -4.133996 10 1 0 5.091151 -1.541980 -4.171813 11 1 0 3.584944 -1.920469 -5.117318 12 6 0 3.470009 -0.035873 -4.073090 13 1 0 4.341065 0.650511 -3.907407 14 1 0 3.070364 0.157516 -5.106806 15 1 0 2.465742 1.064760 -2.454334 16 1 0 4.140292 -2.879560 -2.396788 17 6 0 3.624077 -0.011952 -0.710072 18 1 0 2.650066 0.393052 -0.436878 19 6 0 4.078903 -1.292147 -0.637923 20 1 0 3.559977 -2.195712 -0.319287 21 6 0 5.530033 -1.281822 -0.981787 22 6 0 4.765839 0.855506 -1.121798 23 8 0 5.910136 0.045384 -1.270984 24 8 0 6.402652 -2.129500 -1.055867 25 8 0 4.904020 2.045182 -1.347618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441832 0.000000 3 C 2.517503 2.683450 0.000000 4 C 1.585686 2.513062 1.440618 0.000000 5 H 1.125268 2.120344 3.232568 2.153372 0.000000 6 H 1.119190 2.132742 3.252752 2.227950 1.813516 7 H 2.155139 3.148905 2.116438 1.125408 2.131052 8 H 2.221190 3.315187 2.131568 1.119037 2.831190 9 C 2.475800 1.440887 2.515894 2.909992 2.878376 10 H 3.436256 2.134770 3.331890 3.938549 3.888954 11 H 2.814558 2.115317 3.130915 3.274935 2.764259 12 C 2.971200 2.507654 1.442034 2.487437 3.499759 13 H 3.908831 3.220342 2.124986 3.422818 4.550678 14 H 3.529205 3.248491 2.123562 2.925767 3.743151 15 H 3.414175 3.578190 1.095413 2.214760 4.220859 16 H 2.220191 1.095124 3.548564 3.428021 2.914260 17 C 3.485826 3.289320 2.649369 3.208789 4.596367 18 H 3.638682 3.850339 2.657782 3.013000 4.695225 19 C 3.143311 2.691531 3.276032 3.512089 4.242799 20 H 2.914493 2.730405 3.796150 3.609499 3.938939 21 C 4.070965 3.105688 3.998291 4.547708 5.074723 22 C 4.501470 3.939317 3.111238 4.143466 5.552808 23 O 4.783554 3.844820 3.907836 4.848735 5.791634 24 O 4.707064 3.561124 4.999332 5.457536 5.586109 25 O 5.409617 4.905100 3.545314 4.776052 6.402512 6 7 8 9 10 6 H 0.000000 7 H 2.912561 0.000000 8 H 2.333488 1.816460 0.000000 9 C 3.426310 3.297198 3.930577 0.000000 10 H 4.251595 4.399120 4.897782 1.119184 0.000000 11 H 3.863436 3.286487 4.374183 1.125268 1.818212 12 C 3.924654 2.855879 3.439201 1.581802 2.214995 13 H 4.754364 3.900739 4.230421 2.227371 2.332286 14 H 4.586961 2.853995 3.933768 2.150168 2.801085 15 H 3.935574 2.921645 2.433655 3.442081 4.078921 16 H 2.444595 4.170405 4.043920 2.203473 2.417429 17 C 3.488624 4.305158 3.174408 3.763346 4.059180 18 H 3.545391 4.066108 2.639671 4.374147 4.863433 19 C 2.973758 4.604589 3.615200 3.506071 3.684486 20 H 2.395440 4.657477 3.589771 3.893526 4.196882 21 C 4.122046 5.557294 4.886502 3.525017 3.230567 22 C 4.741525 5.126168 4.335921 3.926124 3.893117 23 O 5.026942 5.815452 5.214079 3.800877 3.406650 24 O 4.734766 6.399445 5.878724 3.966605 3.431375 25 O 5.751085 5.639486 4.955307 4.630898 4.569335 11 12 13 14 15 11 H 0.000000 12 C 2.157620 0.000000 13 H 2.940331 1.121300 0.000000 14 H 2.140777 1.125026 1.815567 0.000000 15 H 4.153997 2.200072 2.408289 2.867798 0.000000 16 H 2.937610 3.368355 3.844955 4.208654 4.285451 17 C 4.802894 3.366630 3.343034 4.434703 2.354464 18 H 5.304046 3.752109 3.869151 4.694716 2.134314 19 C 4.550139 3.708011 3.812108 4.805162 3.384767 20 H 4.805985 4.331748 4.646041 5.357028 4.048019 21 C 4.614527 3.918193 3.702270 5.013725 4.130946 22 C 5.006470 3.344228 2.825256 4.386584 2.666437 23 O 4.905648 3.716533 3.127121 4.773930 3.781970 24 O 4.947582 4.699713 4.484405 5.722298 5.259113 25 O 5.628232 3.716904 2.968929 4.588798 2.851534 16 17 18 19 20 16 H 0.000000 17 C 3.366699 0.000000 18 H 4.095365 1.089661 0.000000 19 C 2.370075 1.360503 2.218533 0.000000 20 H 2.262836 2.219376 2.746537 1.089607 0.000000 21 C 2.546836 2.306310 3.375846 1.491351 2.270511 22 C 3.995951 1.491852 2.271448 2.306172 3.377582 23 O 3.599316 2.354565 3.382996 2.354394 3.384005 24 O 2.734764 3.510564 4.563805 2.505125 2.937301 25 O 5.092850 2.505298 2.939266 3.510306 4.566082 21 22 23 24 25 21 C 0.000000 22 C 2.274152 0.000000 23 O 1.410528 1.409954 0.000000 24 O 1.218815 3.404962 2.240305 0.000000 25 O 3.405096 1.218777 2.239941 4.445108 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.321387 0.896854 -0.769474 2 6 0 -1.383845 1.342743 0.231065 3 6 0 -1.453888 -1.331334 0.018209 4 6 0 -2.417551 -0.684546 -0.835254 5 1 0 -3.367147 1.220371 -0.508800 6 1 0 -2.080587 1.302814 -1.784263 7 1 0 -3.464676 -0.908354 -0.488871 8 1 0 -2.326577 -1.014754 -1.900585 9 6 0 -1.390798 0.689599 1.515397 10 1 0 -0.561218 1.043431 2.178098 11 1 0 -2.366586 0.873941 2.044628 12 6 0 -1.306389 -0.884241 1.381226 13 1 0 -0.347627 -1.252945 1.830833 14 1 0 -2.153105 -1.256044 2.021942 15 1 0 -0.819178 -2.141263 -0.357405 16 1 0 -0.647056 2.124289 0.017463 17 6 0 0.762198 -0.651447 -1.264706 18 1 0 0.293760 -1.322508 -1.984152 19 6 0 0.781298 0.708635 -1.236723 20 1 0 0.308526 1.422991 -1.910092 21 6 0 1.692948 1.130466 -0.134416 22 6 0 1.646056 -1.142954 -0.167967 23 8 0 2.199141 -0.027030 0.492927 24 8 0 2.071271 2.201850 0.306627 25 8 0 1.964540 -2.241648 0.252578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1508857 0.7197584 0.5904789 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3674488493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 0.021347 -0.002333 -0.005216 Ang= 2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.680101935444E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 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 0.000298127 -0.000366823 -0.000001544 2 6 -0.000887189 0.000327849 0.000568365 3 6 -0.000316870 -0.000230714 0.000238290 4 6 -0.000368371 0.000571735 -0.000158009 5 1 -0.000012240 -0.000062105 0.000046812 6 1 0.000049480 0.000083401 0.000051542 7 1 -0.000008663 0.000008454 -0.000000616 8 1 0.000005427 -0.000045871 -0.000004679 9 6 0.000733771 0.000179365 -0.000290260 10 1 0.000040212 0.000065851 -0.000040579 11 1 0.000112017 -0.000106307 -0.000035694 12 6 0.000344639 -0.000114655 -0.000261842 13 1 -0.000022008 0.000110197 -0.000142470 14 1 -0.000069807 -0.000044678 -0.000007581 15 1 0.000281626 0.000001584 0.000143356 16 1 -0.000246345 -0.000269747 0.000224983 17 6 -0.000147578 -0.001533584 0.000408723 18 1 -0.000021470 -0.000209270 -0.000036081 19 6 -0.000454809 0.001163352 -0.000707182 20 1 0.000206419 0.000072347 0.000130733 21 6 0.000331250 0.000164195 -0.000085336 22 6 0.000209942 0.000198990 0.000023745 23 8 0.000014263 0.000028879 0.000123977 24 8 -0.000063649 -0.000007231 -0.000166161 25 8 -0.000008175 0.000014786 -0.000022490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533584 RMS 0.000333868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248154 RMS 0.000149125 Search for a saddle point. Step number 65 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 57 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01004 0.00023 0.00076 0.00209 0.00459 Eigenvalues --- 0.00737 0.01047 0.01213 0.01288 0.01878 Eigenvalues --- 0.02066 0.02652 0.02881 0.03013 0.03341 Eigenvalues --- 0.03518 0.03626 0.03663 0.03759 0.03853 Eigenvalues --- 0.03903 0.04084 0.04111 0.04318 0.04767 Eigenvalues --- 0.05102 0.05160 0.05518 0.05636 0.06352 Eigenvalues --- 0.06865 0.06976 0.07238 0.08110 0.08295 Eigenvalues --- 0.09056 0.09434 0.11006 0.11743 0.14601 Eigenvalues --- 0.17465 0.18915 0.21669 0.27247 0.31101 Eigenvalues --- 0.31476 0.32117 0.32203 0.32301 0.32595 Eigenvalues --- 0.32746 0.33504 0.33699 0.33734 0.34413 Eigenvalues --- 0.34472 0.36483 0.40372 0.40696 0.41244 Eigenvalues --- 0.45486 0.47274 0.55253 0.57313 0.64541 Eigenvalues --- 1.07794 1.16639 1.43322 1.47415 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 0.54290 0.51453 -0.19812 -0.18439 0.17909 D40 D49 D50 D23 D42 1 0.17820 -0.17790 -0.16773 0.15878 0.15464 RFO step: Lambda0=9.063637687D-07 Lambda=-5.02788619D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06569344 RMS(Int)= 0.00162394 Iteration 2 RMS(Cart)= 0.00233634 RMS(Int)= 0.00055496 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00055496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72467 -0.00021 0.00000 -0.00212 -0.00212 2.72255 R2 2.99651 0.00023 0.00000 0.00512 0.00524 3.00175 R3 2.12645 0.00000 0.00000 -0.00067 -0.00067 2.12578 R4 2.11496 0.00000 0.00000 0.00059 0.00059 2.11555 R5 2.72288 0.00063 0.00000 0.00896 0.00894 2.73182 R6 2.06949 0.00012 0.00000 0.00130 0.00130 2.07079 R7 5.08626 -0.00031 0.00000 -0.06778 -0.06793 5.01832 R8 2.72237 -0.00007 0.00000 -0.00228 -0.00219 2.72018 R9 2.72505 0.00052 0.00000 0.00482 0.00489 2.72994 R10 2.07003 0.00009 0.00000 0.00149 0.00149 2.07152 R11 5.00658 0.00002 0.00000 0.06489 0.06496 5.07154 R12 2.12671 0.00001 0.00000 -0.00105 -0.00105 2.12567 R13 2.11467 -0.00001 0.00000 -0.00063 -0.00063 2.11405 R14 2.11495 0.00004 0.00000 0.00033 0.00033 2.11528 R15 2.12645 0.00003 0.00000 -0.00042 -0.00042 2.12603 R16 2.98917 0.00000 0.00000 0.00467 0.00474 2.99391 R17 2.11895 0.00003 0.00000 -0.00161 -0.00161 2.11734 R18 2.12599 0.00002 0.00000 -0.00024 -0.00024 2.12575 R19 2.05916 -0.00007 0.00000 -0.00029 -0.00029 2.05887 R20 2.57098 -0.00125 0.00000 -0.01057 -0.01067 2.56031 R21 2.81919 0.00032 0.00000 0.00009 0.00015 2.81934 R22 2.05906 -0.00012 0.00000 -0.00067 -0.00067 2.05839 R23 2.81824 0.00035 0.00000 0.00193 0.00192 2.82016 R24 2.66551 -0.00011 0.00000 -0.00078 -0.00088 2.66463 R25 2.30323 -0.00003 0.00000 -0.00055 -0.00055 2.30268 R26 2.66443 -0.00012 0.00000 0.00033 0.00028 2.66471 R27 2.30315 0.00002 0.00000 -0.00010 -0.00010 2.30306 A1 1.95696 -0.00002 0.00000 0.00480 0.00432 1.96128 A2 1.93332 0.00001 0.00000 0.00339 0.00350 1.93682 A3 1.95749 0.00000 0.00000 -0.00507 -0.00491 1.95258 A4 1.81314 0.00007 0.00000 -0.00205 -0.00161 1.81152 A5 1.91472 -0.00005 0.00000 -0.00326 -0.00340 1.91132 A6 1.88148 0.00000 0.00000 0.00240 0.00232 1.88381 A7 2.06601 0.00023 0.00000 0.01085 0.01148 2.07749 A8 2.12096 -0.00017 0.00000 -0.00555 -0.00577 2.11520 A9 1.64265 0.00005 0.00000 0.03871 0.03845 1.68110 A10 2.09509 -0.00005 0.00000 -0.00457 -0.00511 2.08998 A11 1.96403 -0.00011 0.00000 -0.03001 -0.03105 1.93298 A12 1.07078 -0.00003 0.00000 -0.00389 -0.00275 1.06802 A13 2.08195 0.00018 0.00000 -0.00470 -0.00445 2.07751 A14 2.11345 -0.00009 0.00000 0.00281 0.00216 2.11561 A15 1.72889 0.00000 0.00000 -0.01701 -0.01724 1.71165 A16 2.08758 -0.00009 0.00000 0.00130 0.00129 2.08886 A17 1.86772 -0.00008 0.00000 0.02330 0.02260 1.89032 A18 1.09171 0.00000 0.00000 -0.02978 -0.02885 1.06286 A19 1.96341 -0.00014 0.00000 -0.00891 -0.00944 1.95397 A20 1.81521 0.00012 0.00000 0.00285 0.00330 1.81851 A21 1.90588 -0.00005 0.00000 -0.00310 -0.00318 1.90270 A22 1.92919 0.00005 0.00000 0.00312 0.00324 1.93243 A23 1.95749 0.00005 0.00000 0.00432 0.00446 1.96196 A24 1.88596 -0.00003 0.00000 0.00191 0.00181 1.88777 A25 1.96157 0.00015 0.00000 -0.00058 -0.00026 1.96132 A26 1.92745 -0.00002 0.00000 0.00050 0.00076 1.92821 A27 1.95535 -0.00021 0.00000 0.00008 -0.00101 1.95434 A28 1.88861 -0.00007 0.00000 -0.00141 -0.00158 1.88703 A29 1.90205 0.00002 0.00000 0.00290 0.00288 1.90494 A30 1.82261 0.00013 0.00000 -0.00157 -0.00084 1.82177 A31 1.96405 -0.00007 0.00000 -0.00198 -0.00275 1.96131 A32 1.94390 0.00003 0.00000 0.00515 0.00541 1.94932 A33 1.93784 -0.00001 0.00000 -0.00233 -0.00216 1.93568 A34 1.91642 0.00002 0.00000 -0.00319 -0.00333 1.91308 A35 1.81352 0.00007 0.00000 0.00119 0.00184 1.81537 A36 1.88231 -0.00004 0.00000 0.00089 0.00076 1.88307 A37 1.37157 0.00004 0.00000 0.02914 0.03023 1.40180 A38 1.83209 0.00004 0.00000 -0.01234 -0.01488 1.81721 A39 1.62586 -0.00009 0.00000 -0.04194 -0.04106 1.58480 A40 2.25915 -0.00005 0.00000 0.00162 0.00136 2.26051 A41 2.13789 -0.00004 0.00000 -0.00126 -0.00099 2.13690 A42 1.88170 0.00009 0.00000 0.00153 0.00135 1.88305 A43 1.80847 0.00018 0.00000 0.01878 0.01618 1.82465 A44 1.40354 -0.00008 0.00000 -0.02062 -0.01947 1.38407 A45 1.59282 -0.00008 0.00000 0.02095 0.02181 1.61463 A46 2.26088 -0.00010 0.00000 -0.00339 -0.00357 2.25731 A47 1.88236 0.00011 0.00000 0.00124 0.00126 1.88362 A48 2.13717 -0.00002 0.00000 0.00094 0.00102 2.13818 A49 1.89230 -0.00001 0.00000 -0.00062 -0.00065 1.89165 A50 2.35442 0.00000 0.00000 -0.00093 -0.00094 2.35347 A51 2.03646 0.00001 0.00000 0.00159 0.00158 2.03803 A52 1.89256 0.00002 0.00000 -0.00030 -0.00021 1.89235 A53 2.35391 -0.00002 0.00000 -0.00021 -0.00026 2.35364 A54 2.03671 0.00000 0.00000 0.00053 0.00048 2.03718 A55 1.87574 -0.00021 0.00000 -0.00162 -0.00172 1.87402 D1 -0.75361 -0.00006 0.00000 0.00866 0.00843 -0.74518 D2 2.33694 -0.00004 0.00000 0.02509 0.02460 2.36154 D3 1.31270 -0.00008 0.00000 0.00209 0.00127 1.31397 D4 1.26308 0.00002 0.00000 0.01120 0.01133 1.27441 D5 -1.92955 0.00004 0.00000 0.02763 0.02750 -1.90205 D6 -2.95379 0.00000 0.00000 0.00463 0.00417 -2.94962 D7 -2.91706 0.00002 0.00000 0.01318 0.01339 -2.90367 D8 0.17350 0.00005 0.00000 0.02961 0.02955 0.20305 D9 -0.85074 0.00001 0.00000 0.00660 0.00623 -0.84452 D10 -0.10308 -0.00003 0.00000 0.00056 0.00060 -0.10248 D11 1.98505 0.00003 0.00000 0.00142 0.00158 1.98664 D12 -2.28823 0.00004 0.00000 0.00367 0.00391 -2.28432 D13 -2.19154 -0.00007 0.00000 -0.00472 -0.00485 -2.19639 D14 -0.10341 -0.00001 0.00000 -0.00386 -0.00387 -0.10728 D15 1.90649 0.00000 0.00000 -0.00160 -0.00154 1.90495 D16 2.08405 -0.00009 0.00000 -0.00500 -0.00521 2.07884 D17 -2.11100 -0.00003 0.00000 -0.00414 -0.00423 -2.11523 D18 -0.10110 -0.00002 0.00000 -0.00188 -0.00190 -0.10301 D19 3.04367 0.00001 0.00000 -0.03964 -0.04002 3.00365 D20 -1.12870 0.00001 0.00000 -0.04149 -0.04168 -1.17038 D21 0.89507 0.00002 0.00000 -0.04308 -0.04286 0.85221 D22 -0.04767 -0.00001 0.00000 -0.05578 -0.05592 -0.10359 D23 2.06315 -0.00002 0.00000 -0.05763 -0.05758 2.00557 D24 -2.19627 0.00000 0.00000 -0.05921 -0.05876 -2.25503 D25 1.15517 -0.00012 0.00000 -0.07516 -0.07448 1.08069 D26 -3.01719 -0.00012 0.00000 -0.07701 -0.07614 -3.09333 D27 -0.99343 -0.00010 0.00000 -0.07860 -0.07732 -1.07075 D28 -1.20199 0.00006 0.00000 0.10640 0.10688 -1.09511 D29 1.04187 -0.00006 0.00000 0.09887 0.09925 1.14111 D30 -3.09940 -0.00005 0.00000 0.09762 0.09758 -3.00181 D31 0.94600 0.00031 0.00000 0.12906 0.12902 1.07501 D32 -3.09333 0.00019 0.00000 0.12153 0.12139 -2.97194 D33 -0.95141 0.00020 0.00000 0.12028 0.11972 -0.83169 D34 2.91844 0.00029 0.00000 0.13544 0.13580 3.05424 D35 -1.12088 0.00017 0.00000 0.12791 0.12817 -0.99272 D36 1.02104 0.00017 0.00000 0.12666 0.12650 1.14754 D37 0.83342 0.00012 0.00000 0.02242 0.02251 0.85593 D38 -1.18720 0.00002 0.00000 0.02236 0.02216 -1.16504 D39 2.99010 -0.00002 0.00000 0.01483 0.01452 3.00462 D40 -2.28609 0.00012 0.00000 0.05316 0.05343 -2.23265 D41 1.97648 0.00003 0.00000 0.05310 0.05309 2.02957 D42 -0.12940 -0.00001 0.00000 0.04557 0.04545 -0.08396 D43 -1.18088 0.00013 0.00000 0.00772 0.00869 -1.17219 D44 3.08168 0.00004 0.00000 0.00766 0.00834 3.09002 D45 0.97580 0.00000 0.00000 0.00013 0.00070 0.97650 D46 -0.69333 -0.00010 0.00000 -0.05525 -0.05562 -0.74895 D47 -2.85402 -0.00009 0.00000 -0.05350 -0.05329 -2.90730 D48 1.33116 -0.00006 0.00000 -0.05652 -0.05644 1.27472 D49 2.42651 -0.00011 0.00000 -0.08551 -0.08605 2.34046 D50 0.26582 -0.00010 0.00000 -0.08376 -0.08372 0.18210 D51 -1.83219 -0.00007 0.00000 -0.08678 -0.08687 -1.91905 D52 1.24615 -0.00005 0.00000 -0.06265 -0.06377 1.18238 D53 -0.91454 -0.00005 0.00000 -0.06089 -0.06143 -0.97598 D54 -3.01255 -0.00002 0.00000 -0.06391 -0.06458 -3.07714 D55 -1.17740 0.00021 0.00000 0.09863 0.09809 -1.07930 D56 1.05816 0.00016 0.00000 0.10618 0.10553 1.16369 D57 2.96726 0.00023 0.00000 0.09320 0.09330 3.06055 D58 2.93236 0.00004 0.00000 0.10267 0.10247 3.03483 D59 -1.11527 -0.00001 0.00000 0.11022 0.10990 -1.00537 D60 0.79383 0.00006 0.00000 0.09724 0.09767 0.89150 D61 0.92447 0.00011 0.00000 0.11406 0.11404 1.03851 D62 -3.12316 0.00006 0.00000 0.12160 0.12147 -3.00169 D63 -1.21406 0.00013 0.00000 0.10862 0.10924 -1.10482 D64 -0.16031 0.00007 0.00000 0.06066 0.06064 -0.09967 D65 2.01556 0.00007 0.00000 0.06354 0.06319 2.07875 D66 -2.25814 0.00007 0.00000 0.06376 0.06354 -2.19460 D67 -2.34216 0.00001 0.00000 0.05922 0.05956 -2.28260 D68 -0.16629 0.00001 0.00000 0.06210 0.06212 -0.10418 D69 1.84320 0.00001 0.00000 0.06233 0.06246 1.90566 D70 1.92607 0.00001 0.00000 0.06033 0.06051 1.98658 D71 -2.18125 0.00002 0.00000 0.06321 0.06307 -2.11819 D72 -0.17177 0.00002 0.00000 0.06344 0.06341 -0.10835 D73 0.05833 -0.00011 0.00000 -0.09739 -0.09736 -0.03904 D74 -1.49033 -0.00012 0.00000 -0.08489 -0.08416 -1.57449 D75 1.73113 -0.00009 0.00000 -0.06774 -0.06749 1.66364 D76 1.58380 -0.00003 0.00000 -0.06869 -0.06939 1.51441 D77 0.03514 -0.00005 0.00000 -0.05620 -0.05618 -0.02104 D78 -3.02659 -0.00002 0.00000 -0.03905 -0.03951 -3.06610 D79 -1.65875 -0.00004 0.00000 -0.04735 -0.04760 -1.70635 D80 3.07578 -0.00006 0.00000 -0.03486 -0.03440 3.04139 D81 0.01405 -0.00003 0.00000 -0.01771 -0.01773 -0.00367 D82 -1.87845 0.00000 0.00000 0.03788 0.03965 -1.83880 D83 1.25664 -0.00002 0.00000 0.04141 0.04290 1.29954 D84 3.03519 0.00001 0.00000 0.02996 0.02997 3.06516 D85 -0.11290 -0.00001 0.00000 0.03349 0.03322 -0.07968 D86 -0.01399 0.00002 0.00000 0.01023 0.00991 -0.00408 D87 3.12110 0.00000 0.00000 0.01376 0.01316 3.13426 D88 1.81845 0.00021 0.00000 0.04666 0.04473 1.86318 D89 -1.32797 0.00020 0.00000 0.05927 0.05766 -1.27031 D90 -0.00969 0.00003 0.00000 0.01959 0.01996 0.01027 D91 3.12708 0.00002 0.00000 0.03221 0.03288 -3.12322 D92 -3.07831 0.00006 0.00000 0.03551 0.03550 -3.04281 D93 0.05846 0.00005 0.00000 0.04812 0.04843 0.10689 D94 0.00075 -0.00002 0.00000 -0.01285 -0.01338 -0.01263 D95 -3.13702 -0.00001 0.00000 -0.02285 -0.02364 3.12253 D96 0.00769 0.00000 0.00000 0.00219 0.00275 0.01044 D97 -3.12875 0.00001 0.00000 -0.00061 0.00017 -3.12858 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.327571 0.001800 NO RMS Displacement 0.065689 0.001200 NO Predicted change in Energy=-3.529906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993695 -2.272310 -2.792242 2 6 0 3.415787 -2.336226 -3.014100 3 6 0 2.480707 0.172508 -3.093302 4 6 0 1.427841 -0.793477 -2.918977 5 1 0 1.436333 -2.841701 -3.586327 6 1 0 1.707201 -2.698277 -1.797377 7 1 0 0.765481 -0.828529 -3.827464 8 1 0 0.787613 -0.570643 -2.029058 9 6 0 3.991680 -1.572880 -4.098287 10 1 0 5.110818 -1.589853 -4.083933 11 1 0 3.648325 -1.977449 -5.090333 12 6 0 3.494746 -0.068531 -4.093577 13 1 0 4.372031 0.616925 -3.967385 14 1 0 3.082095 0.085258 -5.128695 15 1 0 2.552276 1.057174 -2.449948 16 1 0 4.066668 -2.924868 -2.357851 17 6 0 3.612795 -0.062901 -0.671433 18 1 0 2.622382 0.283412 -0.377874 19 6 0 4.124017 -1.317599 -0.666138 20 1 0 3.659882 -2.250908 -0.349938 21 6 0 5.559924 -1.230154 -1.063229 22 6 0 4.703675 0.874818 -1.067063 23 8 0 5.877140 0.125086 -1.289018 24 8 0 6.456329 -2.038679 -1.229210 25 8 0 4.784088 2.079832 -1.230682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440712 0.000000 3 C 2.510967 2.678506 0.000000 4 C 1.588459 2.518144 1.439459 0.000000 5 H 1.124913 2.121600 3.227886 2.154217 0.000000 6 H 1.119501 2.128558 3.243322 2.228069 1.815015 7 H 2.159791 3.155761 2.117326 1.124854 2.135662 8 H 2.220981 3.315854 2.133414 1.118706 2.829069 9 C 2.487348 1.445618 2.517819 2.927714 2.898587 10 H 3.442480 2.138866 3.317340 3.944066 3.913640 11 H 2.847098 2.119797 3.158130 3.323722 2.811028 12 C 2.967031 2.512757 1.444620 2.485423 3.490679 13 H 3.922388 3.247192 2.130408 3.428797 4.552541 14 H 3.493101 3.232097 2.124172 2.896823 3.695203 15 H 3.393324 3.546700 1.096203 2.215683 4.211640 16 H 2.216246 1.095814 3.556669 3.438183 2.904261 17 C 3.464217 3.270306 2.683745 3.218574 4.577698 18 H 3.571573 3.800221 2.721382 3.007295 4.633272 19 C 3.157541 2.655582 3.288162 3.552373 4.251357 20 H 2.956600 2.676681 3.845705 3.702172 3.970821 21 C 4.097996 3.102679 3.945914 4.550671 5.095794 22 C 4.497182 3.969938 3.088765 4.116294 5.552902 23 O 4.805032 3.884871 3.846225 4.826675 5.813796 24 O 4.734211 3.538257 4.916275 5.448994 5.603678 25 O 5.400547 4.955239 3.523181 4.729761 6.401407 6 7 8 9 10 6 H 0.000000 7 H 2.916170 0.000000 8 H 2.329409 1.816937 0.000000 9 C 3.432135 3.322011 3.943632 0.000000 10 H 4.247535 4.418975 4.894017 1.119358 0.000000 11 H 3.889873 3.350469 4.419749 1.125044 1.817129 12 C 3.922170 2.845576 3.441356 1.584308 2.219504 13 H 4.775020 3.887945 4.244465 2.226443 2.330076 14 H 4.553689 2.809788 3.911854 2.153719 2.830766 15 H 3.904282 2.940419 2.437411 3.421417 4.027753 16 H 2.435685 4.177587 4.050023 2.205133 2.419065 17 C 3.441547 4.319018 3.175311 3.763896 4.027506 18 H 3.426808 4.072366 2.611933 4.377473 4.841106 19 C 3.004493 4.638204 3.680637 3.444173 3.567803 20 H 2.471474 4.742774 3.727287 3.823602 4.060164 21 C 4.187820 5.548782 4.913526 3.433428 3.075018 22 C 4.720087 5.102017 4.283729 3.960616 3.916870 23 O 5.061443 5.786376 5.189893 3.785504 3.367464 24 O 4.828261 6.371903 5.910096 3.810915 3.187678 25 O 5.711279 5.599201 4.861506 4.710984 4.659869 11 12 13 14 15 11 H 0.000000 12 C 2.158953 0.000000 13 H 2.918140 1.120448 0.000000 14 H 2.139357 1.124901 1.815282 0.000000 15 H 4.169161 2.203856 2.409968 2.898451 0.000000 16 H 2.922170 3.390944 3.902326 4.208066 4.261282 17 C 4.815956 3.424184 3.449913 4.491189 2.354227 18 H 5.326474 3.832928 4.007130 4.777123 2.212942 19 C 4.498354 3.701823 3.834335 4.792497 3.360341 20 H 4.748291 4.336459 4.670926 5.350517 4.071884 21 C 4.519982 3.846731 3.641004 4.939430 4.025022 22 C 5.043401 3.392816 2.930591 4.444073 2.564008 23 O 4.882445 3.684948 3.111416 4.749420 3.642975 24 O 4.774611 4.566953 4.346739 5.576967 5.129926 25 O 5.713878 3.804476 3.130405 4.697831 2.741063 16 17 18 19 20 16 H 0.000000 17 C 3.352739 0.000000 18 H 4.037243 1.089508 0.000000 19 C 2.334201 1.354859 2.213875 0.000000 20 H 2.156713 2.212001 2.738607 1.089252 0.000000 21 C 2.603443 2.303756 3.374870 1.492366 2.271758 22 C 4.063192 1.491932 2.270798 2.302919 3.372527 23 O 3.704380 2.354572 3.383594 2.354307 3.382818 24 O 2.787408 3.507207 4.562459 2.505332 2.939095 25 O 5.179983 2.505193 2.937240 3.506699 4.560138 21 22 23 24 25 21 C 0.000000 22 C 2.272462 0.000000 23 O 1.410064 1.410101 0.000000 24 O 1.218526 3.403903 2.240740 0.000000 25 O 3.403816 1.218726 2.240357 4.445056 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.360433 0.733126 -0.855802 2 6 0 -1.431452 1.334488 0.066699 3 6 0 -1.393732 -1.341484 0.176881 4 6 0 -2.395127 -0.850200 -0.733003 5 1 0 -3.416449 1.043351 -0.623382 6 1 0 -2.141749 1.021265 -1.915252 7 1 0 -3.427704 -1.074348 -0.347206 8 1 0 -2.299744 -1.297185 -1.754086 9 6 0 -1.375949 0.844736 1.425696 10 1 0 -0.526160 1.287928 2.003971 11 1 0 -2.331435 1.083601 1.969493 12 6 0 -1.275167 -0.735331 1.482809 13 1 0 -0.322960 -1.033244 1.992665 14 1 0 -2.131776 -1.039124 2.145631 15 1 0 -0.692297 -2.129217 -0.121662 16 1 0 -0.748593 2.129669 -0.252989 17 6 0 0.775770 -0.682043 -1.258696 18 1 0 0.303536 -1.379233 -1.950035 19 6 0 0.770217 0.672798 -1.262563 20 1 0 0.305900 1.359304 -1.969379 21 6 0 1.657005 1.138867 -0.156424 22 6 0 1.670284 -1.133554 -0.153326 23 8 0 2.194902 0.006662 0.489377 24 8 0 1.985480 2.227816 0.280727 25 8 0 2.017235 -2.217126 0.283471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1502741 0.7233813 0.5935366 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.6963518076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999389 0.033264 -0.001647 -0.010605 Ang= 4.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.685146760321E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9999 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 0.000185691 0.000096123 -0.000207011 2 6 0.002106025 0.001286438 -0.003147456 3 6 0.001792711 0.000042427 -0.001254599 4 6 0.000591696 -0.000104913 0.000180923 5 1 0.000000755 0.000142794 -0.000079660 6 1 -0.000111913 -0.000151635 -0.000115100 7 1 0.000036977 -0.000147870 -0.000013344 8 1 -0.000000980 0.000129692 -0.000003717 9 6 -0.002708556 -0.001233619 0.002917974 10 1 -0.000189353 -0.000161906 0.000410018 11 1 -0.000024845 0.000118253 0.000134195 12 6 -0.001360836 -0.000226158 0.001375620 13 1 -0.000031630 -0.000110755 0.000114860 14 1 -0.000148829 0.000013960 0.000171761 15 1 -0.000328159 -0.000149663 -0.000491862 16 1 -0.000085637 -0.000028964 -0.000638060 17 6 -0.002322885 0.004955276 -0.000350185 18 1 -0.000119490 0.000240432 0.000112575 19 6 0.001642118 -0.004658686 0.000793696 20 1 -0.000027517 -0.000580436 0.000121546 21 6 0.000407568 -0.000291782 -0.000088575 22 6 0.000268440 0.000857589 -0.000094777 23 8 -0.000027791 -0.000067081 -0.000054124 24 8 0.000350120 -0.000115882 0.000183762 25 8 0.000106318 0.000146366 0.000021540 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955276 RMS 0.001157618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005119083 RMS 0.000601631 Search for a saddle point. Step number 66 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 31 32 43 44 48 49 57 58 61 62 63 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01030 0.00013 0.00117 0.00169 0.00434 Eigenvalues --- 0.00562 0.01017 0.01230 0.01318 0.01887 Eigenvalues --- 0.02066 0.02656 0.02864 0.02959 0.03345 Eigenvalues --- 0.03479 0.03623 0.03664 0.03755 0.03859 Eigenvalues --- 0.03904 0.04084 0.04122 0.04307 0.04754 Eigenvalues --- 0.05103 0.05167 0.05519 0.05621 0.06356 Eigenvalues --- 0.06869 0.06975 0.07238 0.08109 0.08289 Eigenvalues --- 0.09062 0.09446 0.11022 0.11754 0.14614 Eigenvalues --- 0.17486 0.18917 0.21683 0.27270 0.31162 Eigenvalues --- 0.31494 0.32121 0.32204 0.32301 0.32595 Eigenvalues --- 0.32747 0.33511 0.33700 0.33741 0.34416 Eigenvalues --- 0.34478 0.36611 0.40532 0.40736 0.41273 Eigenvalues --- 0.45506 0.47467 0.55242 0.57477 0.64566 Eigenvalues --- 1.07780 1.16587 1.43312 1.47385 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 -0.54369 -0.52886 0.19456 0.18506 -0.18280 D40 D49 D50 D42 D23 1 -0.17993 0.17347 0.16396 -0.15852 -0.15762 RFO step: Lambda0=1.394249429D-06 Lambda=-2.63140724D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03064275 RMS(Int)= 0.00036332 Iteration 2 RMS(Cart)= 0.00049756 RMS(Int)= 0.00009206 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72255 -0.00014 0.00000 0.00027 0.00032 2.72287 R2 3.00175 0.00012 0.00000 -0.00158 -0.00150 3.00025 R3 2.12578 -0.00002 0.00000 0.00032 0.00032 2.12609 R4 2.11555 -0.00002 0.00000 -0.00051 -0.00051 2.11504 R5 2.73182 -0.00419 0.00000 -0.01049 -0.01049 2.72133 R6 2.07079 -0.00042 0.00000 -0.00047 -0.00047 2.07032 R7 5.01832 0.00072 0.00000 0.01719 0.01716 5.03548 R8 2.72018 -0.00023 0.00000 0.00132 0.00133 2.72152 R9 2.72994 -0.00266 0.00000 -0.00685 -0.00686 2.72308 R10 2.07152 -0.00043 0.00000 -0.00119 -0.00119 2.07034 R11 5.07154 -0.00016 0.00000 -0.01905 -0.01905 5.05250 R12 2.12567 -0.00001 0.00000 0.00047 0.00047 2.12614 R13 2.11405 0.00002 0.00000 0.00032 0.00032 2.11437 R14 2.11528 -0.00018 0.00000 0.00067 0.00067 2.11595 R15 2.12603 -0.00015 0.00000 0.00045 0.00045 2.12648 R16 2.99391 -0.00029 0.00000 -0.00178 -0.00178 2.99213 R17 2.11734 -0.00008 0.00000 -0.00027 -0.00027 2.11707 R18 2.12575 -0.00010 0.00000 0.00037 0.00037 2.12613 R19 2.05887 0.00022 0.00000 0.00016 0.00016 2.05903 R20 2.56031 0.00512 0.00000 0.01016 0.01007 2.57038 R21 2.81934 0.00062 0.00000 0.00060 0.00061 2.81995 R22 2.05839 0.00054 0.00000 0.00089 0.00089 2.05928 R23 2.82016 0.00044 0.00000 -0.00007 -0.00009 2.82008 R24 2.66463 0.00066 0.00000 0.00002 0.00003 2.66466 R25 2.30268 0.00031 0.00000 0.00038 0.00038 2.30306 R26 2.66471 0.00067 0.00000 0.00006 0.00008 2.66479 R27 2.30306 0.00015 0.00000 0.00004 0.00004 2.30310 A1 1.96128 -0.00014 0.00000 -0.00068 -0.00102 1.96026 A2 1.93682 0.00004 0.00000 -0.00246 -0.00236 1.93446 A3 1.95258 0.00007 0.00000 0.00296 0.00305 1.95562 A4 1.81152 -0.00024 0.00000 0.00048 0.00058 1.81210 A5 1.91132 0.00028 0.00000 -0.00032 -0.00020 1.91111 A6 1.88381 -0.00004 0.00000 -0.00018 -0.00023 1.88358 A7 2.07749 -0.00052 0.00000 -0.00145 -0.00153 2.07596 A8 2.11520 0.00036 0.00000 0.00071 0.00079 2.11598 A9 1.68110 0.00022 0.00000 -0.00573 -0.00583 1.67526 A10 2.08998 0.00016 0.00000 0.00081 0.00081 2.09079 A11 1.93298 0.00006 0.00000 0.00049 0.00049 1.93347 A12 1.06802 0.00002 0.00000 0.00847 0.00856 1.07658 A13 2.07751 -0.00061 0.00000 -0.00008 -0.00016 2.07735 A14 2.11561 0.00030 0.00000 -0.00073 -0.00064 2.11497 A15 1.71165 0.00025 0.00000 -0.00966 -0.00971 1.70194 A16 2.08886 0.00031 0.00000 0.00116 0.00112 2.08998 A17 1.89032 0.00018 0.00000 0.01144 0.01142 1.90174 A18 1.06286 -0.00018 0.00000 0.00526 0.00533 1.06819 A19 1.95397 0.00022 0.00000 0.00512 0.00475 1.95872 A20 1.81851 -0.00046 0.00000 -0.00378 -0.00365 1.81486 A21 1.90270 0.00030 0.00000 0.00353 0.00364 1.90633 A22 1.93243 0.00001 0.00000 -0.00064 -0.00056 1.93186 A23 1.96196 -0.00014 0.00000 -0.00298 -0.00287 1.95909 A24 1.88777 0.00006 0.00000 -0.00142 -0.00148 1.88629 A25 1.96132 -0.00060 0.00000 -0.00488 -0.00478 1.95654 A26 1.92821 -0.00020 0.00000 0.00140 0.00143 1.92965 A27 1.95434 0.00108 0.00000 0.00651 0.00625 1.96059 A28 1.88703 0.00028 0.00000 -0.00078 -0.00082 1.88621 A29 1.90494 -0.00013 0.00000 0.00094 0.00099 1.90593 A30 1.82177 -0.00043 0.00000 -0.00324 -0.00313 1.81865 A31 1.96131 0.00013 0.00000 0.00048 0.00021 1.96152 A32 1.94932 -0.00009 0.00000 0.00202 0.00207 1.95139 A33 1.93568 -0.00011 0.00000 -0.00259 -0.00249 1.93319 A34 1.91308 0.00007 0.00000 -0.00197 -0.00187 1.91121 A35 1.81537 -0.00010 0.00000 0.00094 0.00102 1.81639 A36 1.88307 0.00010 0.00000 0.00102 0.00098 1.88405 A37 1.40180 0.00007 0.00000 -0.01341 -0.01327 1.38853 A38 1.81721 -0.00044 0.00000 0.00256 0.00222 1.81943 A39 1.58480 0.00048 0.00000 0.02337 0.02350 1.60830 A40 2.26051 0.00024 0.00000 0.00006 -0.00003 2.26048 A41 2.13690 0.00017 0.00000 0.00033 0.00041 2.13731 A42 1.88305 -0.00041 0.00000 -0.00111 -0.00114 1.88191 A43 1.82465 -0.00060 0.00000 -0.00226 -0.00260 1.82205 A44 1.38407 0.00016 0.00000 0.00347 0.00362 1.38769 A45 1.61463 0.00056 0.00000 -0.00280 -0.00268 1.61195 A46 2.25731 0.00038 0.00000 0.00249 0.00242 2.25973 A47 1.88362 -0.00050 0.00000 -0.00155 -0.00149 1.88213 A48 2.13818 0.00012 0.00000 -0.00085 -0.00083 2.13736 A49 1.89165 -0.00009 0.00000 0.00066 0.00063 1.89228 A50 2.35347 0.00015 0.00000 0.00030 0.00031 2.35379 A51 2.03803 -0.00006 0.00000 -0.00093 -0.00092 2.03712 A52 1.89235 -0.00022 0.00000 0.00008 0.00008 1.89243 A53 2.35364 0.00021 0.00000 0.00029 0.00029 2.35393 A54 2.03718 0.00001 0.00000 -0.00036 -0.00036 2.03682 A55 1.87402 0.00122 0.00000 0.00196 0.00195 1.87597 D1 -0.74518 0.00031 0.00000 -0.02225 -0.02221 -0.76739 D2 2.36154 0.00039 0.00000 -0.01992 -0.01994 2.34160 D3 1.31397 0.00031 0.00000 -0.02620 -0.02624 1.28774 D4 1.27441 -0.00005 0.00000 -0.02365 -0.02364 1.25078 D5 -1.90205 0.00004 0.00000 -0.02132 -0.02137 -1.92341 D6 -2.94962 -0.00004 0.00000 -0.02760 -0.02766 -2.97728 D7 -2.90367 -0.00002 0.00000 -0.02357 -0.02349 -2.92716 D8 0.20305 0.00007 0.00000 -0.02124 -0.02122 0.18183 D9 -0.84452 -0.00001 0.00000 -0.02752 -0.02752 -0.87203 D10 -0.10248 0.00002 0.00000 0.04405 0.04409 -0.05839 D11 1.98664 -0.00014 0.00000 0.04365 0.04366 2.03029 D12 -2.28432 -0.00017 0.00000 0.04169 0.04174 -2.24259 D13 -2.19639 0.00019 0.00000 0.04706 0.04710 -2.14930 D14 -0.10728 0.00003 0.00000 0.04667 0.04667 -0.06061 D15 1.90495 -0.00001 0.00000 0.04470 0.04475 1.94969 D16 2.07884 0.00023 0.00000 0.04717 0.04716 2.12599 D17 -2.11523 0.00007 0.00000 0.04677 0.04673 -2.06851 D18 -0.10301 0.00003 0.00000 0.04481 0.04481 -0.05820 D19 3.00365 0.00013 0.00000 -0.01762 -0.01770 2.98595 D20 -1.17038 -0.00006 0.00000 -0.02095 -0.02099 -1.19136 D21 0.85221 -0.00006 0.00000 -0.02011 -0.02012 0.83208 D22 -0.10359 0.00004 0.00000 -0.01991 -0.01994 -0.12353 D23 2.00557 -0.00015 0.00000 -0.02325 -0.02322 1.98235 D24 -2.25503 -0.00015 0.00000 -0.02240 -0.02236 -2.27739 D25 1.08069 0.00011 0.00000 -0.00967 -0.00958 1.07111 D26 -3.09333 -0.00008 0.00000 -0.01301 -0.01287 -3.10621 D27 -1.07075 -0.00008 0.00000 -0.01216 -0.01201 -1.08276 D28 -1.09511 -0.00011 0.00000 -0.03722 -0.03706 -1.13218 D29 1.14111 0.00034 0.00000 -0.03393 -0.03382 1.10730 D30 -3.00181 0.00034 0.00000 -0.03449 -0.03439 -3.03620 D31 1.07501 -0.00056 0.00000 -0.04175 -0.04172 1.03330 D32 -2.97194 -0.00012 0.00000 -0.03846 -0.03847 -3.01041 D33 -0.83169 -0.00012 0.00000 -0.03901 -0.03904 -0.87073 D34 3.05424 -0.00040 0.00000 -0.03954 -0.03948 3.01476 D35 -0.99272 0.00005 0.00000 -0.03626 -0.03624 -1.02895 D36 1.14754 0.00005 0.00000 -0.03681 -0.03681 1.11073 D37 0.85593 -0.00044 0.00000 -0.02755 -0.02758 0.82835 D38 -1.16504 -0.00001 0.00000 -0.02561 -0.02562 -1.19065 D39 3.00462 0.00001 0.00000 -0.02128 -0.02135 2.98327 D40 -2.23265 -0.00047 0.00000 -0.03526 -0.03522 -2.26787 D41 2.02957 -0.00003 0.00000 -0.03331 -0.03325 1.99631 D42 -0.08396 -0.00001 0.00000 -0.02898 -0.02899 -0.11295 D43 -1.17219 -0.00058 0.00000 -0.03485 -0.03479 -1.20699 D44 3.09002 -0.00014 0.00000 -0.03291 -0.03283 3.05720 D45 0.97650 -0.00012 0.00000 -0.02858 -0.02856 0.94793 D46 -0.74895 0.00017 0.00000 -0.01616 -0.01610 -0.76505 D47 -2.90730 0.00005 0.00000 -0.01546 -0.01537 -2.92267 D48 1.27472 0.00006 0.00000 -0.01635 -0.01630 1.25842 D49 2.34046 0.00020 0.00000 -0.00863 -0.00863 2.33183 D50 0.18210 0.00007 0.00000 -0.00793 -0.00789 0.17421 D51 -1.91905 0.00008 0.00000 -0.00882 -0.00883 -1.92789 D52 1.18238 0.00028 0.00000 -0.02031 -0.02038 1.16200 D53 -0.97598 0.00015 0.00000 -0.01961 -0.01964 -0.99562 D54 -3.07714 0.00016 0.00000 -0.02050 -0.02058 -3.09771 D55 -1.07930 -0.00034 0.00000 -0.02913 -0.02928 -1.10858 D56 1.16369 -0.00007 0.00000 -0.03161 -0.03179 1.13190 D57 3.06055 -0.00041 0.00000 -0.02619 -0.02624 3.03432 D58 3.03483 0.00015 0.00000 -0.02878 -0.02876 3.00607 D59 -1.00537 0.00042 0.00000 -0.03126 -0.03126 -1.03663 D60 0.89150 0.00008 0.00000 -0.02584 -0.02571 0.86579 D61 1.03851 -0.00011 0.00000 -0.02542 -0.02549 1.01302 D62 -3.00169 0.00017 0.00000 -0.02790 -0.02799 -3.02968 D63 -1.10482 -0.00017 0.00000 -0.02248 -0.02244 -1.12726 D64 -0.09967 -0.00006 0.00000 0.03788 0.03795 -0.06172 D65 2.07875 -0.00003 0.00000 0.03938 0.03938 2.11813 D66 -2.19460 0.00006 0.00000 0.04016 0.04020 -2.15440 D67 -2.28260 0.00004 0.00000 0.03888 0.03895 -2.24365 D68 -0.10418 0.00007 0.00000 0.04038 0.04038 -0.06379 D69 1.90566 0.00017 0.00000 0.04116 0.04121 1.94686 D70 1.98658 0.00000 0.00000 0.04100 0.04103 2.02761 D71 -2.11819 0.00003 0.00000 0.04249 0.04246 -2.07572 D72 -0.10835 0.00013 0.00000 0.04328 0.04328 -0.06507 D73 -0.03904 0.00003 0.00000 0.03475 0.03475 -0.00428 D74 -1.57449 0.00022 0.00000 0.03145 0.03155 -1.54293 D75 1.66364 0.00027 0.00000 0.03040 0.03044 1.69408 D76 1.51441 -0.00017 0.00000 0.01919 0.01909 1.53350 D77 -0.02104 0.00001 0.00000 0.01589 0.01589 -0.00515 D78 -3.06610 0.00007 0.00000 0.01484 0.01478 -3.05132 D79 -1.70635 -0.00022 0.00000 0.00873 0.00869 -1.69766 D80 3.04139 -0.00003 0.00000 0.00543 0.00549 3.04688 D81 -0.00367 0.00002 0.00000 0.00438 0.00438 0.00071 D82 -1.83880 0.00028 0.00000 -0.01307 -0.01286 -1.85166 D83 1.29954 0.00029 0.00000 -0.01263 -0.01244 1.28710 D84 3.06516 -0.00010 0.00000 -0.01214 -0.01214 3.05302 D85 -0.07968 -0.00008 0.00000 -0.01169 -0.01173 -0.09140 D86 -0.00408 -0.00006 0.00000 -0.00258 -0.00262 -0.00670 D87 3.13426 -0.00005 0.00000 -0.00213 -0.00220 3.13206 D88 1.86318 -0.00049 0.00000 -0.00840 -0.00865 1.85453 D89 -1.27031 -0.00051 0.00000 -0.01331 -0.01352 -1.28383 D90 0.01027 0.00002 0.00000 -0.00481 -0.00476 0.00551 D91 -3.12322 0.00000 0.00000 -0.00972 -0.00963 -3.13285 D92 -3.04281 0.00005 0.00000 -0.00600 -0.00600 -3.04881 D93 0.10689 0.00003 0.00000 -0.01091 -0.01087 0.09602 D94 -0.01263 -0.00008 0.00000 0.00307 0.00301 -0.00962 D95 3.12253 -0.00006 0.00000 0.00698 0.00688 3.12941 D96 0.01044 0.00008 0.00000 -0.00047 -0.00039 0.01004 D97 -3.12858 0.00007 0.00000 -0.00082 -0.00073 -3.12930 Item Value Threshold Converged? Maximum Force 0.005119 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.128172 0.001800 NO RMS Displacement 0.030639 0.001200 NO Predicted change in Energy=-1.413040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005314 -2.283249 -2.809366 2 6 0 3.428989 -2.331134 -3.026134 3 6 0 2.471252 0.171679 -3.093591 4 6 0 1.431908 -0.805215 -2.894802 5 1 0 1.457665 -2.831659 -3.624923 6 1 0 1.713709 -2.741093 -1.830582 7 1 0 0.738320 -0.833426 -3.780237 8 1 0 0.820821 -0.593760 -1.981707 9 6 0 3.997165 -1.555620 -4.098303 10 1 0 5.116389 -1.548617 -4.065973 11 1 0 3.679339 -1.968072 -5.095866 12 6 0 3.467125 -0.063640 -4.108141 13 1 0 4.332574 0.641397 -4.013232 14 1 0 3.027332 0.063642 -5.135870 15 1 0 2.539780 1.063632 -2.461129 16 1 0 4.083496 -2.919783 -2.373927 17 6 0 3.615928 -0.040949 -0.686727 18 1 0 2.630413 0.328481 -0.404783 19 6 0 4.104891 -1.309921 -0.659555 20 1 0 3.618495 -2.233169 -0.345655 21 6 0 5.549704 -1.251105 -1.028439 22 6 0 4.731985 0.870425 -1.074848 23 8 0 5.894442 0.095393 -1.265959 24 8 0 6.437287 -2.075616 -1.161384 25 8 0 4.839209 2.071406 -1.252307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440879 0.000000 3 C 2.514866 2.680650 0.000000 4 C 1.587664 2.516745 1.440164 0.000000 5 H 1.125080 2.120187 3.213987 2.154115 0.000000 6 H 1.119229 2.130633 3.263940 2.227016 1.814778 7 H 2.156351 3.170411 2.117728 1.125103 2.129440 8 H 2.223155 3.303307 2.132159 1.118876 2.848494 9 C 2.481586 1.440067 2.514244 2.931222 2.881219 10 H 3.434754 2.130943 3.301772 3.936964 3.902177 11 H 2.851276 2.116195 3.169719 3.353783 2.800945 12 C 2.958103 2.512713 1.440990 2.482787 3.454469 13 H 3.926701 3.259873 2.128590 3.428911 4.525262 14 H 3.459051 3.216717 2.119388 2.884905 3.623476 15 H 3.407130 3.554485 1.095575 2.215410 4.206980 16 H 2.216669 1.095564 3.560111 3.431272 2.909939 17 C 3.482468 3.279135 2.673666 3.198381 4.591205 18 H 3.604705 3.818738 2.698074 2.986951 4.661665 19 C 3.158683 2.664661 3.284577 3.520780 4.256395 20 H 2.945290 2.688954 3.827611 3.649433 3.972528 21 C 4.098746 3.107198 3.970647 4.542947 5.097515 22 C 4.515412 3.969294 3.110383 4.124379 5.561427 23 O 4.813041 3.881329 3.881274 4.835125 5.815268 24 O 4.733005 3.548583 4.951080 5.447244 5.606894 25 O 5.423875 4.951520 3.550565 4.752098 6.411255 6 7 8 9 10 6 H 0.000000 7 H 2.896849 0.000000 8 H 2.330478 1.816302 0.000000 9 C 3.429589 3.353029 3.936282 0.000000 10 H 4.242312 4.445294 4.869068 1.119713 0.000000 11 H 3.888874 3.415831 4.444980 1.125282 1.817067 12 C 3.928168 2.854202 3.435939 1.583365 2.219687 13 H 4.802463 3.892050 4.240886 2.224100 2.326652 14 H 4.529578 2.807499 3.905075 2.153864 2.847493 15 H 3.944099 2.929869 2.435491 3.415376 4.004783 16 H 2.437836 4.185785 4.026074 2.200424 2.410391 17 C 3.495372 4.298657 3.129729 3.752123 3.992963 18 H 3.506498 4.040264 2.571350 4.365769 4.807067 19 C 3.022798 4.615139 3.611937 3.449198 3.561431 20 H 2.468037 4.695854 3.631984 3.832079 4.068546 21 C 4.192655 5.558441 4.868589 3.453574 3.082676 22 C 4.766989 5.115818 4.273574 3.945496 3.866052 23 O 5.083600 5.811187 5.169997 3.787833 3.338894 24 O 4.816936 6.393720 5.866304 3.853581 3.234059 25 O 5.767435 5.625458 4.876739 4.686583 4.593269 11 12 13 14 15 11 H 0.000000 12 C 2.155806 0.000000 13 H 2.899679 1.120306 0.000000 14 H 2.134145 1.125098 1.815978 0.000000 15 H 4.175124 2.200763 2.408612 2.896882 0.000000 16 H 2.911709 3.397789 3.928277 4.200552 4.272969 17 C 4.812311 3.424724 3.470564 4.489127 2.350893 18 H 5.327350 3.816897 4.002021 4.755089 2.185686 19 C 4.505010 3.721923 3.886725 4.804707 3.365858 20 H 4.757991 4.345810 4.714250 5.345182 4.062973 21 C 4.533902 3.902791 3.737908 4.996190 4.058356 22 C 5.033260 3.416608 2.974236 4.477571 2.600935 23 O 4.881880 3.741010 3.207033 4.816383 3.690484 24 O 4.806037 4.642552 4.465984 5.656921 5.170568 25 O 5.695229 3.820579 3.150287 4.732450 2.786437 16 17 18 19 20 16 H 0.000000 17 C 3.369414 0.000000 18 H 4.066964 1.089592 0.000000 19 C 2.351847 1.360189 2.218863 0.000000 20 H 2.191244 2.218595 2.746243 1.089724 0.000000 21 C 2.597035 2.306672 3.377321 1.492320 2.271609 22 C 4.058795 1.492254 2.271408 2.306431 3.376962 23 O 3.687602 2.354937 3.383762 2.354810 3.383651 24 O 2.779066 3.510731 4.565568 2.505632 2.938677 25 O 5.171181 2.505662 2.938515 3.510549 4.565252 21 22 23 24 25 21 C 0.000000 22 C 2.274139 0.000000 23 O 1.410077 1.410144 0.000000 24 O 1.218727 3.405099 2.240289 0.000000 25 O 3.404997 1.218748 2.240164 4.445213 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.357951 0.787664 -0.823918 2 6 0 -1.419159 1.338662 0.120117 3 6 0 -1.418626 -1.341976 0.128371 4 6 0 -2.389859 -0.799228 -0.786071 5 1 0 -3.410868 1.084108 -0.560684 6 1 0 -2.154181 1.132405 -1.869053 7 1 0 -3.434645 -1.042138 -0.446552 8 1 0 -2.261435 -1.195180 -1.824634 9 6 0 -1.370196 0.794722 1.452606 10 1 0 -0.501567 1.190847 2.037693 11 1 0 -2.312450 1.042703 2.015564 12 6 0 -1.321383 -0.787889 1.455014 13 1 0 -0.395552 -1.132750 1.983213 14 1 0 -2.208470 -1.087974 2.078610 15 1 0 -0.729271 -2.135177 -0.181316 16 1 0 -0.727049 2.137768 -0.167411 17 6 0 0.771881 -0.677734 -1.253278 18 1 0 0.300877 -1.369907 -1.950604 19 6 0 0.770110 0.682449 -1.249884 20 1 0 0.300544 1.376333 -1.946686 21 6 0 1.669779 1.138020 -0.149852 22 6 0 1.671986 -1.136112 -0.154860 23 8 0 2.205456 0.000105 0.487734 24 8 0 2.013455 2.223016 0.285999 25 8 0 2.017911 -2.222184 0.276567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1504601 0.7192086 0.5902069 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2768317717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010590 0.001374 0.003003 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.697642947108E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9999 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 -0.000216626 0.000102775 -0.000031204 2 6 -0.000334723 -0.000662438 0.000677194 3 6 -0.000110700 -0.000035602 0.000713517 4 6 -0.000092100 -0.000159729 0.000023213 5 1 0.000018421 -0.000022995 -0.000009633 6 1 -0.000020818 -0.000045831 -0.000017768 7 1 -0.000046232 0.000082940 0.000029119 8 1 0.000014138 -0.000010948 0.000022617 9 6 0.000460409 0.000320966 -0.000845470 10 1 0.000043992 0.000032527 -0.000041830 11 1 0.000022696 0.000027019 -0.000047812 12 6 0.000314813 0.000144693 -0.000433124 13 1 0.000030947 -0.000002648 -0.000045178 14 1 0.000022918 -0.000009158 -0.000032019 15 1 -0.000114512 0.000164218 -0.000087685 16 1 -0.000023857 0.000037105 0.000134213 17 6 0.000539919 -0.001031593 -0.000142555 18 1 0.000030662 -0.000092690 -0.000001877 19 6 -0.000290344 0.001147358 0.000162172 20 1 0.000008192 0.000081344 -0.000122965 21 6 -0.000182251 0.000029020 0.000020815 22 6 -0.000091703 -0.000134994 0.000051152 23 8 -0.000005909 0.000038867 -0.000064430 24 8 0.000024473 0.000006148 0.000074272 25 8 -0.000001806 -0.000006354 0.000015266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147358 RMS 0.000282086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091959 RMS 0.000138334 Search for a saddle point. Step number 67 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 28 31 32 39 40 41 43 44 48 49 57 58 61 62 63 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01032 0.00000 0.00147 0.00210 0.00406 Eigenvalues --- 0.00627 0.01023 0.01234 0.01315 0.01876 Eigenvalues --- 0.02051 0.02651 0.02868 0.02980 0.03344 Eigenvalues --- 0.03491 0.03625 0.03663 0.03752 0.03862 Eigenvalues --- 0.03904 0.04094 0.04129 0.04325 0.04773 Eigenvalues --- 0.05102 0.05172 0.05508 0.05624 0.06357 Eigenvalues --- 0.06872 0.06973 0.07238 0.08109 0.08285 Eigenvalues --- 0.09067 0.09443 0.11021 0.11767 0.14633 Eigenvalues --- 0.17502 0.18924 0.21690 0.27310 0.31202 Eigenvalues --- 0.31514 0.32131 0.32204 0.32302 0.32595 Eigenvalues --- 0.32747 0.33519 0.33702 0.33761 0.34417 Eigenvalues --- 0.34482 0.36722 0.40644 0.40837 0.41338 Eigenvalues --- 0.45541 0.47548 0.55281 0.57554 0.64655 Eigenvalues --- 1.07781 1.16565 1.43310 1.47361 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 -0.53698 -0.53204 0.18911 0.18383 -0.18317 D40 D49 D23 D50 D42 1 -0.17905 0.16788 -0.16669 0.15775 -0.15626 RFO step: Lambda0=1.628517038D-07 Lambda=-7.41489024D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07497379 RMS(Int)= 0.00299617 Iteration 2 RMS(Cart)= 0.00368636 RMS(Int)= 0.00074513 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00074512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72287 0.00015 0.00000 -0.00138 -0.00135 2.72152 R2 3.00025 -0.00008 0.00000 0.00052 0.00053 3.00078 R3 2.12609 0.00001 0.00000 0.00009 0.00009 2.12618 R4 2.11504 0.00001 0.00000 -0.00056 -0.00056 2.11448 R5 2.72133 0.00109 0.00000 0.00751 0.00762 2.72896 R6 2.07032 0.00005 0.00000 0.00012 0.00012 2.07043 R7 5.03548 0.00011 0.00000 0.01108 0.01124 5.04671 R8 2.72152 0.00016 0.00000 0.00159 0.00154 2.72306 R9 2.72308 0.00068 0.00000 0.00275 0.00266 2.72573 R10 2.07034 0.00008 0.00000 0.00025 0.00025 2.07059 R11 5.05250 -0.00003 0.00000 0.01120 0.01102 5.06351 R12 2.12614 0.00000 0.00000 -0.00029 -0.00029 2.12585 R13 2.11437 0.00001 0.00000 0.00095 0.00095 2.11532 R14 2.11595 0.00004 0.00000 0.00063 0.00063 2.11658 R15 2.12648 0.00003 0.00000 -0.00047 -0.00047 2.12600 R16 2.99213 0.00010 0.00000 0.00361 0.00366 2.99579 R17 2.11707 0.00002 0.00000 -0.00240 -0.00240 2.11467 R18 2.12613 0.00002 0.00000 0.00021 0.00021 2.12633 R19 2.05903 -0.00006 0.00000 0.00015 0.00015 2.05918 R20 2.57038 -0.00105 0.00000 -0.00869 -0.00872 2.56166 R21 2.81995 -0.00013 0.00000 0.00088 0.00087 2.82082 R22 2.05928 -0.00011 0.00000 -0.00075 -0.00075 2.05853 R23 2.82008 -0.00011 0.00000 0.00063 0.00064 2.82072 R24 2.66466 -0.00009 0.00000 0.00027 0.00027 2.66493 R25 2.30306 0.00001 0.00000 -0.00006 -0.00006 2.30300 R26 2.66479 -0.00014 0.00000 0.00008 0.00006 2.66485 R27 2.30310 -0.00001 0.00000 -0.00035 -0.00035 2.30275 A1 1.96026 -0.00001 0.00000 -0.00065 -0.00399 1.95627 A2 1.93446 -0.00001 0.00000 -0.00398 -0.00327 1.93119 A3 1.95562 0.00000 0.00000 0.00426 0.00532 1.96094 A4 1.81210 0.00009 0.00000 0.00519 0.00614 1.81824 A5 1.91111 -0.00005 0.00000 -0.00644 -0.00524 1.90587 A6 1.88358 -0.00002 0.00000 0.00164 0.00116 1.88473 A7 2.07596 0.00006 0.00000 0.00106 -0.00003 2.07592 A8 2.11598 -0.00006 0.00000 -0.00013 0.00045 2.11643 A9 1.67526 -0.00004 0.00000 0.01570 0.01604 1.69130 A10 2.09079 0.00000 0.00000 -0.00076 -0.00027 2.09052 A11 1.93347 -0.00004 0.00000 -0.01138 -0.01185 1.92162 A12 1.07658 0.00004 0.00000 -0.00094 -0.00077 1.07581 A13 2.07735 0.00009 0.00000 -0.00165 -0.00256 2.07479 A14 2.11497 -0.00006 0.00000 0.00238 0.00271 2.11767 A15 1.70194 -0.00006 0.00000 -0.03419 -0.03398 1.66796 A16 2.08998 -0.00003 0.00000 -0.00056 0.00001 2.08999 A17 1.90174 0.00002 0.00000 0.04763 0.04735 1.94909 A18 1.06819 0.00009 0.00000 -0.00660 -0.00602 1.06217 A19 1.95872 0.00004 0.00000 0.00189 -0.00159 1.95713 A20 1.81486 0.00009 0.00000 0.00010 0.00101 1.81587 A21 1.90633 -0.00007 0.00000 0.00442 0.00575 1.91208 A22 1.93186 -0.00005 0.00000 0.00235 0.00325 1.93512 A23 1.95909 0.00000 0.00000 -0.00437 -0.00342 1.95566 A24 1.88629 -0.00001 0.00000 -0.00422 -0.00474 1.88155 A25 1.95654 0.00011 0.00000 -0.00413 -0.00325 1.95329 A26 1.92965 0.00006 0.00000 0.00213 0.00327 1.93292 A27 1.96059 -0.00019 0.00000 0.00290 -0.00089 1.95970 A28 1.88621 -0.00005 0.00000 -0.00326 -0.00382 1.88239 A29 1.90593 0.00000 0.00000 0.00578 0.00731 1.91324 A30 1.81865 0.00007 0.00000 -0.00351 -0.00261 1.81604 A31 1.96152 -0.00006 0.00000 -0.00380 -0.00775 1.95377 A32 1.95139 0.00003 0.00000 0.00960 0.01099 1.96238 A33 1.93319 0.00005 0.00000 -0.00493 -0.00423 1.92895 A34 1.91121 0.00000 0.00000 -0.00571 -0.00436 1.90684 A35 1.81639 0.00000 0.00000 0.00271 0.00388 1.82027 A36 1.88405 -0.00003 0.00000 0.00169 0.00111 1.88516 A37 1.38853 -0.00006 0.00000 -0.02269 -0.02216 1.36637 A38 1.81943 0.00015 0.00000 -0.00422 -0.00542 1.81401 A39 1.60830 -0.00008 0.00000 0.03889 0.03926 1.64756 A40 2.26048 -0.00009 0.00000 -0.00139 -0.00163 2.25885 A41 2.13731 -0.00003 0.00000 -0.00068 -0.00048 2.13682 A42 1.88191 0.00012 0.00000 0.00147 0.00149 1.88340 A43 1.82205 0.00009 0.00000 0.00375 0.00283 1.82487 A44 1.38769 -0.00006 0.00000 -0.00590 -0.00555 1.38214 A45 1.61195 -0.00003 0.00000 -0.00161 -0.00117 1.61078 A46 2.25973 -0.00005 0.00000 -0.00232 -0.00227 2.25746 A47 1.88213 0.00009 0.00000 0.00124 0.00120 1.88333 A48 2.13736 -0.00004 0.00000 0.00151 0.00150 2.13886 A49 1.89228 0.00001 0.00000 -0.00085 -0.00083 1.89144 A50 2.35379 0.00000 0.00000 0.00062 0.00061 2.35440 A51 2.03712 -0.00001 0.00000 0.00024 0.00023 2.03734 A52 1.89243 0.00002 0.00000 -0.00107 -0.00107 1.89136 A53 2.35393 -0.00001 0.00000 0.00018 0.00019 2.35412 A54 2.03682 0.00000 0.00000 0.00089 0.00089 2.03771 A55 1.87597 -0.00024 0.00000 -0.00078 -0.00080 1.87517 D1 -0.76739 -0.00009 0.00000 -0.08018 -0.07961 -0.84700 D2 2.34160 -0.00011 0.00000 -0.07396 -0.07394 2.26766 D3 1.28774 -0.00014 0.00000 -0.08288 -0.08307 1.20466 D4 1.25078 0.00001 0.00000 -0.07666 -0.07651 1.17427 D5 -1.92341 -0.00001 0.00000 -0.07044 -0.07085 -1.99426 D6 -2.97728 -0.00004 0.00000 -0.07936 -0.07998 -3.05726 D7 -2.92716 -0.00002 0.00000 -0.07443 -0.07369 -3.00085 D8 0.18183 -0.00004 0.00000 -0.06820 -0.06803 0.11380 D9 -0.87203 -0.00007 0.00000 -0.07713 -0.07716 -0.94919 D10 -0.05839 0.00003 0.00000 0.13910 0.13893 0.08054 D11 2.03029 0.00004 0.00000 0.14296 0.14262 2.17292 D12 -2.24259 0.00005 0.00000 0.14011 0.14022 -2.10236 D13 -2.14930 -0.00001 0.00000 0.14102 0.14117 -2.00813 D14 -0.06061 0.00001 0.00000 0.14488 0.14486 0.08425 D15 1.94969 0.00001 0.00000 0.14204 0.14246 2.09215 D16 2.12599 -0.00001 0.00000 0.13933 0.13905 2.26505 D17 -2.06851 0.00000 0.00000 0.14319 0.14274 -1.92576 D18 -0.05820 0.00001 0.00000 0.14034 0.14034 0.08214 D19 2.98595 -0.00003 0.00000 -0.06825 -0.06911 2.91684 D20 -1.19136 0.00002 0.00000 -0.07372 -0.07391 -1.26527 D21 0.83208 0.00003 0.00000 -0.07494 -0.07562 0.75646 D22 -0.12353 -0.00001 0.00000 -0.07440 -0.07470 -0.19823 D23 1.98235 0.00004 0.00000 -0.07987 -0.07950 1.90285 D24 -2.27739 0.00005 0.00000 -0.08109 -0.08121 -2.35860 D25 1.07111 0.00001 0.00000 -0.08094 -0.08119 0.98992 D26 -3.10621 0.00007 0.00000 -0.08641 -0.08599 3.09099 D27 -1.08276 0.00008 0.00000 -0.08762 -0.08770 -1.17046 D28 -1.13218 0.00004 0.00000 -0.04649 -0.04600 -1.17817 D29 1.10730 -0.00003 0.00000 -0.05008 -0.04945 1.05785 D30 -3.03620 -0.00006 0.00000 -0.04782 -0.04728 -3.08349 D31 1.03330 0.00007 0.00000 -0.04134 -0.04220 0.99110 D32 -3.01041 -0.00001 0.00000 -0.04492 -0.04565 -3.05606 D33 -0.87073 -0.00003 0.00000 -0.04266 -0.04348 -0.91421 D34 3.01476 0.00009 0.00000 -0.03757 -0.03759 2.97716 D35 -1.02895 0.00002 0.00000 -0.04116 -0.04105 -1.07000 D36 1.11073 -0.00001 0.00000 -0.03890 -0.03888 1.07185 D37 0.82835 0.00011 0.00000 -0.06009 -0.06067 0.76768 D38 -1.19065 0.00000 0.00000 -0.06287 -0.06300 -1.25366 D39 2.98327 0.00005 0.00000 -0.05613 -0.05688 2.92639 D40 -2.26787 0.00002 0.00000 -0.06458 -0.06464 -2.33251 D41 1.99631 -0.00009 0.00000 -0.06736 -0.06698 1.92933 D42 -0.11295 -0.00004 0.00000 -0.06063 -0.06086 -0.17381 D43 -1.20699 0.00009 0.00000 -0.09402 -0.09398 -1.30096 D44 3.05720 -0.00001 0.00000 -0.09681 -0.09632 2.96088 D45 0.94793 0.00003 0.00000 -0.09007 -0.09019 0.85774 D46 -0.76505 -0.00003 0.00000 -0.09379 -0.09331 -0.85836 D47 -2.92267 -0.00001 0.00000 -0.09070 -0.09002 -3.01269 D48 1.25842 -0.00004 0.00000 -0.09594 -0.09594 1.16247 D49 2.33183 0.00005 0.00000 -0.08928 -0.08932 2.24250 D50 0.17421 0.00008 0.00000 -0.08619 -0.08603 0.08818 D51 -1.92789 0.00005 0.00000 -0.09143 -0.09196 -2.01984 D52 1.16200 -0.00005 0.00000 -0.10418 -0.10435 1.05765 D53 -0.99562 -0.00003 0.00000 -0.10109 -0.10106 -1.09667 D54 -3.09771 -0.00005 0.00000 -0.10633 -0.10698 3.07849 D55 -1.10858 0.00008 0.00000 -0.02850 -0.02963 -1.13822 D56 1.13190 -0.00003 0.00000 -0.03383 -0.03469 1.09720 D57 3.03432 0.00010 0.00000 -0.02190 -0.02271 3.01161 D58 3.00607 0.00000 0.00000 -0.02810 -0.02733 2.97874 D59 -1.03663 -0.00011 0.00000 -0.03343 -0.03240 -1.06903 D60 0.86579 0.00002 0.00000 -0.02150 -0.02041 0.84537 D61 1.01302 0.00003 0.00000 -0.00525 -0.00541 1.00761 D62 -3.02968 -0.00007 0.00000 -0.01059 -0.01047 -3.04015 D63 -1.12726 0.00005 0.00000 0.00135 0.00151 -1.12575 D64 -0.06172 0.00002 0.00000 0.15203 0.15156 0.08984 D65 2.11813 0.00002 0.00000 0.15748 0.15701 2.27515 D66 -2.15440 -0.00001 0.00000 0.15828 0.15832 -1.99608 D67 -2.24365 0.00002 0.00000 0.15100 0.15094 -2.09270 D68 -0.06379 0.00002 0.00000 0.15646 0.15639 0.09260 D69 1.94686 -0.00001 0.00000 0.15725 0.15770 2.10456 D70 2.02761 0.00004 0.00000 0.15395 0.15341 2.18102 D71 -2.07572 0.00003 0.00000 0.15941 0.15886 -1.91686 D72 -0.06507 0.00001 0.00000 0.16020 0.16017 0.09510 D73 -0.00428 -0.00002 0.00000 0.04805 0.04794 0.04365 D74 -1.54293 0.00001 0.00000 0.05328 0.05346 -1.48947 D75 1.69408 0.00001 0.00000 0.04801 0.04803 1.74211 D76 1.53350 0.00000 0.00000 0.01443 0.01411 1.54761 D77 -0.00515 0.00003 0.00000 0.01966 0.01963 0.01448 D78 -3.05132 0.00003 0.00000 0.01439 0.01420 -3.03712 D79 -1.69766 -0.00002 0.00000 0.00667 0.00655 -1.69111 D80 3.04688 0.00000 0.00000 0.01190 0.01207 3.05895 D81 0.00071 0.00001 0.00000 0.00663 0.00664 0.00735 D82 -1.85166 -0.00013 0.00000 -0.01389 -0.01318 -1.86484 D83 1.28710 -0.00010 0.00000 -0.01178 -0.01118 1.27592 D84 3.05302 -0.00001 0.00000 -0.01191 -0.01191 3.04111 D85 -0.09140 0.00002 0.00000 -0.00980 -0.00990 -0.10131 D86 -0.00670 0.00002 0.00000 -0.00477 -0.00491 -0.01161 D87 3.13206 0.00005 0.00000 -0.00265 -0.00291 3.12915 D88 1.85453 0.00006 0.00000 -0.00282 -0.00353 1.85099 D89 -1.28383 0.00004 0.00000 -0.00706 -0.00765 -1.29148 D90 0.00551 -0.00003 0.00000 -0.00641 -0.00628 -0.00077 D91 -3.13285 -0.00006 0.00000 -0.01065 -0.01040 3.13993 D92 -3.04881 -0.00003 0.00000 -0.01098 -0.01101 -3.05982 D93 0.09602 -0.00005 0.00000 -0.01522 -0.01513 0.08089 D94 -0.00962 0.00005 0.00000 0.00332 0.00310 -0.00652 D95 3.12941 0.00007 0.00000 0.00669 0.00637 3.13578 D96 0.01004 -0.00005 0.00000 0.00066 0.00087 0.01091 D97 -3.12930 -0.00007 0.00000 -0.00102 -0.00072 -3.13002 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.350347 0.001800 NO RMS Displacement 0.074956 0.001200 NO Predicted change in Energy=-6.092446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014877 -2.293558 -2.860269 2 6 0 3.444262 -2.316617 -3.034639 3 6 0 2.459904 0.169278 -3.102652 4 6 0 1.439941 -0.813520 -2.837678 5 1 0 1.500382 -2.775704 -3.737048 6 1 0 1.690665 -2.828443 -1.932478 7 1 0 0.660536 -0.811059 -3.648873 8 1 0 0.920661 -0.628136 -1.863516 9 6 0 4.032814 -1.521811 -4.086931 10 1 0 5.144487 -1.440231 -3.977244 11 1 0 3.817874 -1.972982 -5.094870 12 6 0 3.398354 -0.071450 -4.171233 13 1 0 4.218695 0.689160 -4.198627 14 1 0 2.874915 -0.054661 -5.167134 15 1 0 2.557170 1.069944 -2.486280 16 1 0 4.088668 -2.903388 -2.370682 17 6 0 3.628965 -0.014717 -0.698668 18 1 0 2.650096 0.387132 -0.438450 19 6 0 4.075164 -1.293814 -0.649691 20 1 0 3.547067 -2.198469 -0.350782 21 6 0 5.532468 -1.284199 -0.972502 22 6 0 4.781843 0.859948 -1.064774 23 8 0 5.925447 0.048462 -1.213971 24 8 0 6.398884 -2.136353 -1.064038 25 8 0 4.929392 2.055215 -1.250413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440166 0.000000 3 C 2.514430 2.674558 0.000000 4 C 1.587946 2.513046 1.440982 0.000000 5 H 1.125127 2.117265 3.161655 2.159325 0.000000 6 H 1.118934 2.133501 3.308681 2.223098 1.815341 7 H 2.157299 3.223837 2.120647 1.124952 2.138445 8 H 2.228106 3.254392 2.130868 1.119380 2.908307 9 C 2.484424 1.444102 2.510504 2.964001 2.847433 10 H 3.430781 2.132445 3.249987 3.926199 3.888532 11 H 2.889118 2.121844 3.225258 3.477619 2.803357 12 C 2.927524 2.516889 1.442395 2.482825 3.332237 13 H 3.942667 3.315013 2.136535 3.439724 4.428043 14 H 3.327755 3.160402 2.117657 2.839258 3.367278 15 H 3.427404 3.543505 1.095707 2.217909 4.179740 16 H 2.216348 1.095626 3.553861 3.406081 2.929587 17 C 3.531419 3.284756 2.679496 3.163112 4.624464 18 H 3.668080 3.831599 2.679852 2.943184 4.712337 19 C 3.182912 2.670606 3.281268 3.458666 4.284539 20 H 2.941798 2.688423 3.789583 3.541570 3.998614 21 C 4.117756 3.111093 4.011332 4.522079 5.111264 22 C 4.563387 3.969893 3.165654 4.136664 5.579157 23 O 4.846433 3.881328 3.948632 4.847597 5.824348 24 O 4.740325 3.556058 4.998744 5.430175 5.616856 25 O 5.477031 4.949949 3.617446 4.788039 6.424892 6 7 8 9 10 6 H 0.000000 7 H 2.842010 0.000000 8 H 2.332170 1.813457 0.000000 9 C 3.440148 3.474093 3.927815 0.000000 10 H 4.247009 4.539769 4.792500 1.120046 0.000000 11 H 3.906092 3.661933 4.543578 1.125031 1.814611 12 C 3.940715 2.883666 3.431388 1.585305 2.227144 13 H 4.888752 3.900433 4.250299 2.221581 2.332469 14 H 4.422592 2.789395 3.880963 2.158726 2.913177 15 H 4.031743 2.913248 2.439154 3.384790 3.901046 16 H 2.438864 4.214701 3.933225 2.203948 2.415910 17 C 3.632678 4.260217 3.011323 3.730248 3.883034 18 H 3.673220 3.962427 2.460189 4.343660 4.699394 19 C 3.112309 4.570321 3.444908 3.445053 3.498213 20 H 2.518900 4.597214 3.413550 3.827875 4.034588 21 C 4.250376 5.578758 4.742688 3.464836 3.033702 22 C 4.890043 5.143442 4.214393 3.920108 3.728916 23 O 5.169740 5.864027 5.091913 3.781761 3.234468 24 O 4.837406 6.431673 5.738015 3.887651 3.247286 25 O 5.899550 5.673735 4.862735 4.652397 4.438470 11 12 13 14 15 11 H 0.000000 12 C 2.155209 0.000000 13 H 2.837413 1.119034 0.000000 14 H 2.138773 1.125207 1.815770 0.000000 15 H 4.201608 2.202144 2.416152 2.924496 0.000000 16 H 2.891398 3.426133 4.032952 4.172360 4.259838 17 C 4.816335 3.480677 3.618417 4.531819 2.349637 18 H 5.349400 3.834561 4.085420 4.754595 2.160665 19 C 4.504118 3.788601 4.067891 4.835638 3.356295 20 H 4.757158 4.375177 4.857510 5.314598 4.027750 21 C 4.517540 4.032007 4.003502 5.115593 4.084839 22 C 5.019601 3.525851 3.188626 4.615435 2.648385 23 O 4.856900 3.891783 3.497381 4.994385 3.742657 24 O 4.789145 4.787657 4.749990 5.795446 5.202103 25 O 5.678177 3.924025 3.326133 4.900322 2.850537 16 17 18 19 20 16 H 0.000000 17 C 3.369181 0.000000 18 H 4.078055 1.089670 0.000000 19 C 2.356421 1.355574 2.213825 0.000000 20 H 2.206862 2.212804 2.738169 1.089328 0.000000 21 C 2.580938 2.304320 3.374407 1.492660 2.272497 22 C 4.043339 1.492715 2.271603 2.304426 3.374666 23 O 3.664035 2.354433 3.382906 2.354498 3.383856 24 O 2.762745 3.508173 4.562098 2.506237 2.940315 25 O 5.152628 2.506024 2.938873 3.508072 4.562235 21 22 23 24 25 21 C 0.000000 22 C 2.273614 0.000000 23 O 1.410221 1.410177 0.000000 24 O 1.218697 3.404797 2.240544 0.000000 25 O 3.404794 1.218564 2.240650 4.445603 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.369028 0.853073 -0.774786 2 6 0 -1.398617 1.336187 0.173361 3 6 0 -1.463703 -1.335557 0.069396 4 6 0 -2.362269 -0.731281 -0.881319 5 1 0 -3.412693 1.102051 -0.436136 6 1 0 -2.222768 1.291017 -1.794014 7 1 0 -3.427398 -1.023732 -0.668038 8 1 0 -2.127915 -1.035081 -1.932886 9 6 0 -1.343332 0.734339 1.484907 10 1 0 -0.415573 1.026594 2.040202 11 1 0 -2.228935 1.046743 2.104428 12 6 0 -1.452983 -0.846077 1.426156 13 1 0 -0.629663 -1.296025 2.036017 14 1 0 -2.429280 -1.075965 1.936143 15 1 0 -0.767396 -2.127420 -0.228405 16 1 0 -0.690926 2.129532 -0.091542 17 6 0 0.780151 -0.676219 -1.238308 18 1 0 0.309988 -1.365408 -1.939269 19 6 0 0.776323 0.679326 -1.230315 20 1 0 0.291815 1.372609 -1.916789 21 6 0 1.689951 1.134443 -0.141194 22 6 0 1.688373 -1.139160 -0.147887 23 8 0 2.229880 -0.004632 0.491030 24 8 0 2.044256 2.218900 0.287342 25 8 0 2.036058 -2.226686 0.277905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1506416 0.7083395 0.5832541 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.2820812138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.011972 0.004127 0.004200 Ang= -1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.691614357663E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9999 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 0.000366629 -0.000043692 0.000045551 2 6 0.000770846 -0.000207943 -0.002284064 3 6 0.000389488 0.000978147 -0.001746939 4 6 0.000257301 0.000406133 0.000065322 5 1 -0.000116050 0.000344641 -0.000053707 6 1 0.000110285 0.000135432 0.000047659 7 1 0.000176733 -0.000350769 -0.000114641 8 1 0.000098307 -0.000052857 -0.000003973 9 6 -0.001060464 -0.000460176 0.001714842 10 1 -0.000163108 0.000001089 0.000186590 11 1 -0.000169663 0.000185343 0.000068907 12 6 -0.001040352 -0.000805728 0.001090155 13 1 0.000046920 -0.000107130 0.000346265 14 1 0.000056502 -0.000139458 0.000058536 15 1 0.000105634 -0.000306066 -0.000117907 16 1 0.000031781 0.000404288 0.000096753 17 6 -0.001201323 0.003891328 0.000441694 18 1 -0.000145923 0.000184399 -0.000160997 19 6 0.001369535 -0.003599314 0.000559661 20 1 0.000098360 -0.000540010 0.000042084 21 6 0.000330551 -0.000066173 -0.000276773 22 6 -0.000066515 0.000268319 0.000081935 23 8 -0.000036900 -0.000124644 -0.000067694 24 8 -0.000184235 0.000107292 -0.000036755 25 8 -0.000024339 -0.000102449 0.000017496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003891328 RMS 0.000826049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003734651 RMS 0.000407545 Search for a saddle point. Step number 68 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 33 39 40 47 49 50 52 53 60 61 62 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01037 0.00013 0.00117 0.00158 0.00347 Eigenvalues --- 0.00613 0.01039 0.01229 0.01312 0.01860 Eigenvalues --- 0.02034 0.02634 0.02853 0.03003 0.03304 Eigenvalues --- 0.03495 0.03626 0.03664 0.03751 0.03861 Eigenvalues --- 0.03902 0.04107 0.04120 0.04339 0.04779 Eigenvalues --- 0.05103 0.05184 0.05487 0.05602 0.06358 Eigenvalues --- 0.06874 0.06968 0.07237 0.08111 0.08277 Eigenvalues --- 0.09055 0.09425 0.11027 0.11777 0.14625 Eigenvalues --- 0.17500 0.18932 0.21689 0.27332 0.31229 Eigenvalues --- 0.31523 0.32136 0.32204 0.32302 0.32595 Eigenvalues --- 0.32746 0.33523 0.33701 0.33771 0.34416 Eigenvalues --- 0.34485 0.36818 0.40705 0.40937 0.41380 Eigenvalues --- 0.45533 0.47604 0.55193 0.57549 0.64669 Eigenvalues --- 1.07749 1.15724 1.43264 1.46740 Eigenvectors required to have negative eigenvalues: R7 R11 D51 A18 D41 1 0.52732 0.52539 -0.18940 -0.17458 0.17105 D49 D23 D40 D5 A12 1 -0.16879 0.16593 0.16542 -0.15897 -0.15709 RFO step: Lambda0=2.174883830D-05 Lambda=-1.74973010D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03456968 RMS(Int)= 0.00048708 Iteration 2 RMS(Cart)= 0.00062986 RMS(Int)= 0.00010296 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72152 -0.00025 0.00000 0.00021 0.00023 2.72175 R2 3.00078 0.00029 0.00000 0.00031 0.00028 3.00107 R3 2.12618 -0.00005 0.00000 -0.00016 -0.00016 2.12602 R4 2.11448 -0.00006 0.00000 0.00007 0.00007 2.11455 R5 2.72896 -0.00229 0.00000 -0.00685 -0.00684 2.72212 R6 2.07043 -0.00014 0.00000 -0.00040 -0.00040 2.07003 R7 5.04671 0.00016 0.00000 -0.01269 -0.01269 5.03403 R8 2.72306 -0.00027 0.00000 -0.00030 -0.00034 2.72272 R9 2.72573 -0.00175 0.00000 -0.00237 -0.00234 2.72339 R10 2.07059 -0.00031 0.00000 -0.00037 -0.00037 2.07022 R11 5.06351 0.00031 0.00000 -0.02450 -0.02451 5.03900 R12 2.12585 -0.00004 0.00000 0.00009 0.00009 2.12594 R13 2.11532 -0.00006 0.00000 -0.00027 -0.00027 2.11505 R14 2.11658 -0.00014 0.00000 0.00019 0.00019 2.11677 R15 2.12600 -0.00010 0.00000 0.00010 0.00010 2.12610 R16 2.99579 -0.00045 0.00000 -0.00374 -0.00369 2.99211 R17 2.11467 -0.00005 0.00000 0.00161 0.00161 2.11627 R18 2.12633 -0.00008 0.00000 -0.00012 -0.00012 2.12621 R19 2.05918 0.00016 0.00000 -0.00007 -0.00007 2.05911 R20 2.56166 0.00373 0.00000 0.00836 0.00836 2.57002 R21 2.82082 -0.00014 0.00000 0.00282 0.00281 2.82364 R22 2.05853 0.00041 0.00000 0.00057 0.00057 2.05910 R23 2.82072 0.00001 0.00000 0.00174 0.00175 2.82247 R24 2.66493 0.00029 0.00000 -0.00071 -0.00072 2.66421 R25 2.30300 -0.00020 0.00000 0.00004 0.00004 2.30305 R26 2.66485 0.00043 0.00000 -0.00052 -0.00054 2.66430 R27 2.30275 -0.00011 0.00000 0.00015 0.00015 2.30290 A1 1.95627 0.00012 0.00000 0.00319 0.00293 1.95920 A2 1.93119 0.00011 0.00000 0.00107 0.00111 1.93230 A3 1.96094 -0.00007 0.00000 -0.00274 -0.00263 1.95831 A4 1.81824 -0.00042 0.00000 -0.00367 -0.00354 1.81470 A5 1.90587 0.00012 0.00000 0.00050 0.00053 1.90641 A6 1.88473 0.00012 0.00000 0.00158 0.00154 1.88628 A7 2.07592 -0.00036 0.00000 -0.00069 -0.00075 2.07517 A8 2.11643 0.00029 0.00000 0.00077 0.00079 2.11722 A9 1.69130 0.00007 0.00000 0.00302 0.00309 1.69439 A10 2.09052 0.00007 0.00000 -0.00026 -0.00024 2.09028 A11 1.92162 0.00004 0.00000 -0.00741 -0.00760 1.91402 A12 1.07581 -0.00018 0.00000 -0.00180 -0.00172 1.07408 A13 2.07479 -0.00047 0.00000 0.00126 0.00116 2.07595 A14 2.11767 0.00026 0.00000 -0.00116 -0.00127 2.11640 A15 1.66796 0.00012 0.00000 0.00822 0.00823 1.67619 A16 2.08999 0.00020 0.00000 0.00016 0.00035 2.09034 A17 1.94909 -0.00003 0.00000 -0.01845 -0.01852 1.93057 A18 1.06217 -0.00010 0.00000 0.01506 0.01521 1.07738 A19 1.95713 0.00004 0.00000 0.00307 0.00276 1.95988 A20 1.81587 -0.00042 0.00000 -0.00271 -0.00261 1.81326 A21 1.91208 0.00014 0.00000 -0.00206 -0.00196 1.91013 A22 1.93512 0.00017 0.00000 -0.00031 -0.00021 1.93491 A23 1.95566 -0.00005 0.00000 -0.00042 -0.00035 1.95531 A24 1.88155 0.00010 0.00000 0.00226 0.00221 1.88376 A25 1.95329 -0.00026 0.00000 -0.00116 -0.00110 1.95219 A26 1.93292 -0.00004 0.00000 -0.00034 -0.00017 1.93275 A27 1.95970 0.00052 0.00000 0.00262 0.00218 1.96188 A28 1.88239 0.00018 0.00000 0.00242 0.00235 1.88474 A29 1.91324 -0.00007 0.00000 -0.00394 -0.00375 1.90949 A30 1.81604 -0.00035 0.00000 0.00051 0.00060 1.81664 A31 1.95377 0.00046 0.00000 0.00732 0.00690 1.96067 A32 1.96238 -0.00028 0.00000 -0.00741 -0.00722 1.95516 A33 1.92895 0.00002 0.00000 0.00230 0.00232 1.93128 A34 1.90684 -0.00009 0.00000 -0.00093 -0.00082 1.90602 A35 1.82027 -0.00030 0.00000 -0.00162 -0.00147 1.81880 A36 1.88516 0.00019 0.00000 0.00061 0.00055 1.88571 A37 1.36637 0.00015 0.00000 0.01682 0.01698 1.38335 A38 1.81401 -0.00039 0.00000 0.00476 0.00438 1.81839 A39 1.64756 0.00019 0.00000 -0.02941 -0.02935 1.61821 A40 2.25885 0.00025 0.00000 0.00231 0.00219 2.26105 A41 2.13682 0.00010 0.00000 -0.00011 0.00000 2.13682 A42 1.88340 -0.00034 0.00000 -0.00180 -0.00179 1.88161 A43 1.82487 -0.00029 0.00000 -0.00064 -0.00095 1.82393 A44 1.38214 0.00008 0.00000 0.00244 0.00252 1.38466 A45 1.61078 0.00012 0.00000 -0.00335 -0.00319 1.60760 A46 2.25746 0.00031 0.00000 0.00434 0.00440 2.26186 A47 1.88333 -0.00039 0.00000 -0.00139 -0.00144 1.88189 A48 2.13886 0.00009 0.00000 -0.00288 -0.00288 2.13598 A49 1.89144 -0.00001 0.00000 0.00111 0.00114 1.89258 A50 2.35440 -0.00004 0.00000 -0.00106 -0.00107 2.35333 A51 2.03734 0.00005 0.00000 -0.00005 -0.00006 2.03728 A52 1.89136 -0.00001 0.00000 0.00085 0.00085 1.89221 A53 2.35412 -0.00001 0.00000 -0.00066 -0.00066 2.35346 A54 2.03771 0.00002 0.00000 -0.00020 -0.00020 2.03752 A55 1.87517 0.00075 0.00000 0.00132 0.00130 1.87647 D1 -0.84700 0.00040 0.00000 0.02329 0.02331 -0.82369 D2 2.26766 0.00013 0.00000 0.01565 0.01559 2.28325 D3 1.20466 0.00035 0.00000 0.01604 0.01586 1.22052 D4 1.17427 0.00002 0.00000 0.02137 0.02142 1.19569 D5 -1.99426 -0.00025 0.00000 0.01373 0.01370 -1.98056 D6 -3.05726 -0.00003 0.00000 0.01413 0.01397 -3.04329 D7 -3.00085 0.00021 0.00000 0.02228 0.02237 -2.97848 D8 0.11380 -0.00007 0.00000 0.01464 0.01466 0.12846 D9 -0.94919 0.00016 0.00000 0.01503 0.01492 -0.93427 D10 0.08054 -0.00004 0.00000 -0.03713 -0.03717 0.04337 D11 2.17292 -0.00008 0.00000 -0.03756 -0.03758 2.13533 D12 -2.10236 -0.00011 0.00000 -0.03725 -0.03723 -2.13960 D13 -2.00813 0.00002 0.00000 -0.03784 -0.03787 -2.04599 D14 0.08425 -0.00002 0.00000 -0.03826 -0.03828 0.04597 D15 2.09215 -0.00005 0.00000 -0.03796 -0.03793 2.05423 D16 2.26505 0.00004 0.00000 -0.03803 -0.03809 2.22695 D17 -1.92576 0.00001 0.00000 -0.03845 -0.03850 -1.96427 D18 0.08214 -0.00003 0.00000 -0.03815 -0.03815 0.04399 D19 2.91684 -0.00013 0.00000 0.01899 0.01888 2.93572 D20 -1.26527 -0.00010 0.00000 0.02105 0.02101 -1.24426 D21 0.75646 -0.00024 0.00000 0.02310 0.02301 0.77947 D22 -0.19823 0.00014 0.00000 0.02650 0.02646 -0.17177 D23 1.90285 0.00017 0.00000 0.02856 0.02859 1.93144 D24 -2.35860 0.00003 0.00000 0.03060 0.03059 -2.32801 D25 0.98992 -0.00004 0.00000 0.02089 0.02084 1.01076 D26 3.09099 -0.00001 0.00000 0.02294 0.02298 3.11397 D27 -1.17046 -0.00014 0.00000 0.02499 0.02497 -1.14549 D28 -1.17817 0.00007 0.00000 0.03825 0.03817 -1.14001 D29 1.05785 0.00041 0.00000 0.04320 0.04320 1.10105 D30 -3.08349 0.00047 0.00000 0.04075 0.04071 -3.04278 D31 0.99110 -0.00029 0.00000 0.03612 0.03593 1.02703 D32 -3.05606 0.00005 0.00000 0.04107 0.04097 -3.01510 D33 -0.91421 0.00011 0.00000 0.03862 0.03847 -0.87574 D34 2.97716 -0.00026 0.00000 0.03870 0.03866 3.01582 D35 -1.07000 0.00008 0.00000 0.04365 0.04370 -1.02630 D36 1.07185 0.00015 0.00000 0.04120 0.04120 1.11305 D37 0.76768 -0.00042 0.00000 0.00809 0.00805 0.77573 D38 -1.25366 -0.00003 0.00000 0.00976 0.00972 -1.24394 D39 2.92639 -0.00024 0.00000 0.00738 0.00729 2.93367 D40 -2.33251 -0.00017 0.00000 0.00069 0.00070 -2.33181 D41 1.92933 0.00022 0.00000 0.00236 0.00237 1.93170 D42 -0.17381 0.00001 0.00000 -0.00002 -0.00006 -0.17387 D43 -1.30096 -0.00027 0.00000 0.02437 0.02446 -1.27650 D44 2.96088 0.00012 0.00000 0.02603 0.02613 2.98701 D45 0.85774 -0.00009 0.00000 0.02366 0.02370 0.88144 D46 -0.85836 0.00025 0.00000 0.03701 0.03701 -0.82135 D47 -3.01269 0.00023 0.00000 0.03827 0.03832 -2.97437 D48 1.16247 0.00017 0.00000 0.04092 0.04090 1.20338 D49 2.24250 0.00000 0.00000 0.04426 0.04421 2.28671 D50 0.08818 -0.00002 0.00000 0.04551 0.04552 0.13370 D51 -2.01984 -0.00008 0.00000 0.04816 0.04810 -1.97174 D52 1.05765 0.00009 0.00000 0.03503 0.03493 1.09258 D53 -1.09667 0.00008 0.00000 0.03628 0.03624 -1.06043 D54 3.07849 0.00001 0.00000 0.03893 0.03882 3.11731 D55 -1.13822 -0.00031 0.00000 0.02499 0.02478 -1.11343 D56 1.09720 0.00000 0.00000 0.02962 0.02957 1.12677 D57 3.01161 -0.00036 0.00000 0.01999 0.01993 3.03154 D58 2.97874 0.00017 0.00000 0.02620 0.02618 3.00491 D59 -1.06903 0.00048 0.00000 0.03083 0.03096 -1.03807 D60 0.84537 0.00012 0.00000 0.02120 0.02133 0.86670 D61 1.00761 -0.00006 0.00000 0.01500 0.01499 1.02260 D62 -3.04015 0.00025 0.00000 0.01963 0.01977 -3.02038 D63 -1.12575 -0.00011 0.00000 0.01000 0.01014 -1.11561 D64 0.08984 0.00006 0.00000 -0.04910 -0.04923 0.04062 D65 2.27515 -0.00005 0.00000 -0.05415 -0.05425 2.22089 D66 -1.99608 -0.00002 0.00000 -0.05468 -0.05473 -2.05081 D67 -2.09270 0.00007 0.00000 -0.04652 -0.04656 -2.13926 D68 0.09260 -0.00004 0.00000 -0.05157 -0.05159 0.04101 D69 2.10456 -0.00001 0.00000 -0.05211 -0.05207 2.05250 D70 2.18102 0.00007 0.00000 -0.04782 -0.04791 2.13311 D71 -1.91686 -0.00004 0.00000 -0.05287 -0.05294 -1.96980 D72 0.09510 -0.00001 0.00000 -0.05340 -0.05341 0.04169 D73 0.04365 -0.00002 0.00000 -0.03410 -0.03421 0.00944 D74 -1.48947 0.00004 0.00000 -0.03777 -0.03777 -1.52724 D75 1.74211 -0.00011 0.00000 -0.03842 -0.03847 1.70364 D76 1.54761 -0.00009 0.00000 -0.00780 -0.00792 1.53969 D77 0.01448 -0.00003 0.00000 -0.01147 -0.01147 0.00301 D78 -3.03712 -0.00018 0.00000 -0.01212 -0.01218 -3.04930 D79 -1.69111 0.00002 0.00000 -0.00312 -0.00318 -1.69429 D80 3.05895 0.00008 0.00000 -0.00679 -0.00674 3.05221 D81 0.00735 -0.00007 0.00000 -0.00744 -0.00744 -0.00009 D82 -1.86484 0.00042 0.00000 0.01347 0.01363 -1.85121 D83 1.27592 0.00028 0.00000 0.01314 0.01328 1.28920 D84 3.04111 0.00013 0.00000 0.01212 0.01212 3.05324 D85 -0.10131 -0.00002 0.00000 0.01180 0.01177 -0.08954 D86 -0.01161 0.00002 0.00000 0.00767 0.00764 -0.00397 D87 3.12915 -0.00013 0.00000 0.00734 0.00729 3.13644 D88 1.85099 -0.00022 0.00000 0.00282 0.00260 1.85359 D89 -1.29148 -0.00016 0.00000 0.00582 0.00563 -1.28585 D90 -0.00077 0.00011 0.00000 0.00485 0.00490 0.00413 D91 3.13993 0.00016 0.00000 0.00785 0.00793 -3.13532 D92 -3.05982 -0.00005 0.00000 0.00381 0.00380 -3.05601 D93 0.08089 0.00000 0.00000 0.00682 0.00684 0.08773 D94 -0.00652 -0.00010 0.00000 0.00004 -0.00003 -0.00655 D95 3.13578 -0.00014 0.00000 -0.00234 -0.00244 3.13334 D96 0.01091 0.00006 0.00000 -0.00447 -0.00442 0.00649 D97 -3.13002 0.00017 0.00000 -0.00421 -0.00414 -3.13416 Item Value Threshold Converged? Maximum Force 0.003735 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.160422 0.001800 NO RMS Displacement 0.034572 0.001200 NO Predicted change in Energy=-8.435649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.003533 -2.287886 -2.846380 2 6 0 3.431960 -2.329949 -3.025964 3 6 0 2.472588 0.172319 -3.094033 4 6 0 1.440006 -0.803147 -2.852881 5 1 0 1.479117 -2.781317 -3.710809 6 1 0 1.680337 -2.800619 -1.905769 7 1 0 0.686550 -0.803862 -3.688298 8 1 0 0.893307 -0.607977 -1.895951 9 6 0 4.024920 -1.543152 -4.076841 10 1 0 5.139891 -1.493026 -3.981701 11 1 0 3.781488 -1.977717 -5.085657 12 6 0 3.435549 -0.074824 -4.137372 13 1 0 4.278683 0.661862 -4.113735 14 1 0 2.948199 -0.014349 -5.149686 15 1 0 2.555220 1.076201 -2.480587 16 1 0 4.072067 -2.920312 -2.361383 17 6 0 3.616193 -0.030527 -0.693746 18 1 0 2.633532 0.351707 -0.418834 19 6 0 4.091073 -1.304404 -0.657388 20 1 0 3.592865 -2.222726 -0.347926 21 6 0 5.540135 -1.262574 -1.016933 22 6 0 4.746732 0.867826 -1.077794 23 8 0 5.900680 0.078532 -1.260024 24 8 0 6.419917 -2.097223 -1.137858 25 8 0 4.868989 2.067170 -1.255890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440286 0.000000 3 C 2.516735 2.680742 0.000000 4 C 1.588097 2.515743 1.440804 0.000000 5 H 1.125043 2.118099 3.176691 2.156554 0.000000 6 H 1.118973 2.131795 3.298180 2.223662 1.816323 7 H 2.155365 3.210125 2.120380 1.124997 2.130493 8 H 2.226659 3.269079 2.130351 1.119235 2.891416 9 C 2.480860 1.440484 2.513660 2.954228 2.854496 10 H 3.428921 2.128591 3.267389 3.929289 3.890289 11 H 2.876054 2.118625 3.209741 3.442010 2.799445 12 C 2.935127 2.514126 1.441155 2.482451 3.366703 13 H 3.934909 3.294104 2.131061 3.434252 4.455940 14 H 3.371436 3.179029 2.118196 2.858699 3.447417 15 H 3.428592 3.559209 1.095511 2.216812 4.189497 16 H 2.216759 1.095415 3.558017 3.413459 2.926374 17 C 3.511435 3.280324 2.666526 3.161423 4.608320 18 H 3.641062 3.824382 2.686033 2.946655 4.688882 19 C 3.180684 2.663893 3.276805 3.478449 4.281001 20 H 2.961840 2.685010 3.812135 3.595109 4.011102 21 C 4.111654 3.101596 3.972795 4.515842 5.104450 22 C 4.539995 3.968596 3.117801 4.108226 5.561144 23 O 4.827444 3.874778 3.888985 4.817901 5.808210 24 O 4.739182 3.542173 4.955688 5.423601 5.612447 25 O 5.450414 4.953067 3.565385 4.748371 6.405130 6 7 8 9 10 6 H 0.000000 7 H 2.855182 0.000000 8 H 2.329633 1.814836 0.000000 9 C 3.433925 3.441254 3.929101 0.000000 10 H 4.241203 4.515892 4.813226 1.120145 0.000000 11 H 3.899190 3.592935 4.515750 1.125084 1.816288 12 C 3.935832 2.879263 3.430921 1.583354 2.222682 13 H 4.859556 3.902917 4.241678 2.219875 2.324361 14 H 4.460243 2.806072 3.893811 2.155821 2.890361 15 H 4.015665 2.912924 2.437255 3.401331 3.941420 16 H 2.437680 4.207350 3.958288 2.200361 2.408905 17 C 3.590257 4.260070 3.031972 3.728328 3.907839 18 H 3.613408 3.976867 2.476136 4.348272 4.730634 19 C 3.099801 4.585601 3.499251 3.428416 3.490939 20 H 2.533495 4.649509 3.505911 3.814879 4.016227 21 C 4.248958 5.559127 4.774325 3.426023 3.000525 22 C 4.852402 5.108263 4.206693 3.915113 3.763093 23 O 5.149543 5.819131 5.094064 3.752705 3.233593 24 O 4.852635 6.406951 5.773732 3.831530 3.176627 25 O 5.855358 5.626032 4.834475 4.658825 4.492041 11 12 13 14 15 11 H 0.000000 12 C 2.154047 0.000000 13 H 2.856433 1.119884 0.000000 14 H 2.133843 1.125142 1.816767 0.000000 15 H 4.197205 2.201084 2.410222 2.909951 0.000000 16 H 2.897342 3.414103 3.993169 4.181188 4.276348 17 C 4.807052 3.448646 3.551707 4.505760 2.354424 18 H 5.340716 3.827882 4.056478 4.755414 2.186744 19 C 4.489851 3.748583 3.980922 4.811564 3.369003 20 H 4.747810 4.358685 4.792965 5.324418 4.062988 21 C 4.489852 3.946792 3.858095 5.035458 4.064710 22 C 5.009168 3.459597 3.078706 4.537979 2.610359 23 O 4.832660 3.792034 3.333889 4.884183 3.698273 24 O 4.749810 4.689737 4.588385 5.699645 5.177782 25 O 5.675463 3.865984 3.238925 4.814956 2.799184 16 17 18 19 20 16 H 0.000000 17 C 3.367447 0.000000 18 H 4.068046 1.089634 0.000000 19 C 2.348430 1.359999 2.219018 0.000000 20 H 2.184096 2.219431 2.748282 1.089630 0.000000 21 C 2.590534 2.307367 3.378160 1.493587 2.271855 22 C 4.056201 1.494205 2.272932 2.307642 3.378702 23 O 3.681017 2.356151 3.384742 2.355920 3.384335 24 O 2.772523 3.511316 4.566286 2.506577 2.938021 25 O 5.170318 2.507157 2.939515 3.511534 4.566848 21 22 23 24 25 21 C 0.000000 22 C 2.274158 0.000000 23 O 1.409841 1.409889 0.000000 24 O 1.218720 3.405095 2.240188 0.000000 25 O 3.405104 1.218644 2.240331 4.445389 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.379396 0.800087 -0.792742 2 6 0 -1.414099 1.338337 0.130792 3 6 0 -1.422869 -1.342358 0.117719 4 6 0 -2.360658 -0.787572 -0.824979 5 1 0 -3.426046 1.052881 -0.466641 6 1 0 -2.235167 1.191503 -1.831053 7 1 0 -3.414893 -1.075620 -0.558079 8 1 0 -2.162042 -1.136662 -1.869668 9 6 0 -1.334856 0.782706 1.457437 10 1 0 -0.420137 1.131713 2.001686 11 1 0 -2.234403 1.075582 2.066413 12 6 0 -1.371920 -0.800205 1.452036 13 1 0 -0.496691 -1.191202 2.031032 14 1 0 -2.308425 -1.056483 2.020565 15 1 0 -0.731828 -2.141779 -0.171304 16 1 0 -0.723433 2.134559 -0.167446 17 6 0 0.770631 -0.683306 -1.247773 18 1 0 0.301067 -1.379874 -1.941750 19 6 0 0.765838 0.676682 -1.249939 20 1 0 0.289610 1.368383 -1.944238 21 6 0 1.668034 1.138798 -0.152992 22 6 0 1.676605 -1.135339 -0.148898 23 8 0 2.206339 0.004924 0.489043 24 8 0 2.011850 2.226464 0.276022 25 8 0 2.029126 -2.218885 0.283248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1502038 0.7184578 0.5896881 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1957991397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.010082 -0.003600 -0.003965 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.697909653701E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9999 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 -0.000378526 0.000244091 0.000322766 2 6 -0.000455698 -0.000468407 0.000603426 3 6 -0.000125185 0.000036662 -0.000066700 4 6 0.000062635 -0.000345319 0.000120572 5 1 0.000011718 -0.000052705 0.000018100 6 1 -0.000039325 -0.000001820 -0.000026668 7 1 0.000051437 0.000000313 -0.000043726 8 1 -0.000075299 -0.000008000 -0.000029719 9 6 0.000648177 0.000690031 -0.000695900 10 1 0.000088100 -0.000020905 -0.000093468 11 1 0.000014169 -0.000026747 -0.000057539 12 6 0.000273415 0.000142409 -0.000111625 13 1 -0.000039461 0.000018762 -0.000070777 14 1 -0.000055268 0.000006493 0.000029654 15 1 0.000065376 -0.000056658 0.000152391 16 1 -0.000012105 -0.000237740 0.000012485 17 6 0.001539033 -0.000198956 -0.000512344 18 1 0.000134984 -0.000068251 0.000018263 19 6 0.000705362 0.001103356 -0.000493756 20 1 -0.000054582 0.000196629 0.000127694 21 6 -0.001079779 0.000045649 0.000314661 22 6 -0.001213029 -0.001007313 0.000480372 23 8 -0.000013983 0.000027847 0.000044150 24 8 -0.000013386 0.000002135 -0.000014102 25 8 -0.000038781 -0.000021557 -0.000028208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539033 RMS 0.000392976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001580940 RMS 0.000206297 Search for a saddle point. Step number 69 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 28 33 39 40 44 47 48 49 50 52 53 61 62 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00946 0.00013 0.00122 0.00299 0.00421 Eigenvalues --- 0.00593 0.01048 0.01224 0.01320 0.01852 Eigenvalues --- 0.01998 0.02623 0.02860 0.03028 0.03280 Eigenvalues --- 0.03504 0.03623 0.03664 0.03741 0.03860 Eigenvalues --- 0.03901 0.04098 0.04131 0.04351 0.04780 Eigenvalues --- 0.05095 0.05181 0.05502 0.05610 0.06359 Eigenvalues --- 0.06877 0.06967 0.07237 0.08109 0.08257 Eigenvalues --- 0.09065 0.09415 0.11026 0.11775 0.14622 Eigenvalues --- 0.17510 0.18923 0.21686 0.27307 0.31238 Eigenvalues --- 0.31534 0.32141 0.32204 0.32303 0.32595 Eigenvalues --- 0.32746 0.33526 0.33690 0.33783 0.34418 Eigenvalues --- 0.34485 0.36842 0.40706 0.40983 0.41429 Eigenvalues --- 0.45557 0.47652 0.54983 0.57488 0.64713 Eigenvalues --- 1.07675 1.14290 1.43148 1.45789 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D49 1 0.51346 0.50707 -0.19723 -0.17479 -0.17412 D5 D23 D41 D50 D40 1 -0.17278 0.16851 0.16312 -0.16267 0.16229 RFO step: Lambda0=1.093410473D-06 Lambda=-3.53716746D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02084460 RMS(Int)= 0.00026201 Iteration 2 RMS(Cart)= 0.00031811 RMS(Int)= 0.00007106 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72175 0.00022 0.00000 0.00089 0.00089 2.72264 R2 3.00107 -0.00035 0.00000 -0.00149 -0.00150 2.99956 R3 2.12602 0.00000 0.00000 0.00020 0.00020 2.12622 R4 2.11455 -0.00001 0.00000 0.00006 0.00006 2.11461 R5 2.72212 0.00121 0.00000 0.00344 0.00345 2.72557 R6 2.07003 0.00013 0.00000 0.00033 0.00033 2.07037 R7 5.03403 0.00006 0.00000 0.02636 0.02638 5.06040 R8 2.72272 0.00018 0.00000 -0.00039 -0.00040 2.72232 R9 2.72339 0.00029 0.00000 0.00131 0.00130 2.72469 R10 2.07022 0.00004 0.00000 0.00031 0.00031 2.07052 R11 5.03900 -0.00006 0.00000 0.01127 0.01126 5.05026 R12 2.12594 0.00000 0.00000 0.00019 0.00019 2.12613 R13 2.11505 0.00001 0.00000 -0.00015 -0.00015 2.11490 R14 2.11677 0.00008 0.00000 -0.00065 -0.00065 2.11612 R15 2.12610 0.00006 0.00000 0.00005 0.00005 2.12615 R16 2.99211 0.00003 0.00000 0.00188 0.00189 2.99399 R17 2.11627 -0.00002 0.00000 0.00008 0.00008 2.11636 R18 2.12621 0.00000 0.00000 -0.00011 -0.00011 2.12610 R19 2.05911 -0.00014 0.00000 -0.00011 -0.00011 2.05900 R20 2.57002 -0.00104 0.00000 -0.00295 -0.00293 2.56710 R21 2.82364 -0.00158 0.00000 -0.00457 -0.00456 2.81907 R22 2.05910 -0.00010 0.00000 -0.00003 -0.00003 2.05907 R23 2.82247 -0.00111 0.00000 -0.00346 -0.00346 2.81902 R24 2.66421 -0.00020 0.00000 0.00079 0.00079 2.66500 R25 2.30305 -0.00001 0.00000 -0.00005 -0.00005 2.30300 R26 2.66430 -0.00018 0.00000 0.00075 0.00075 2.66505 R27 2.30290 -0.00002 0.00000 0.00012 0.00012 2.30303 A1 1.95920 -0.00008 0.00000 0.00059 0.00029 1.95949 A2 1.93230 -0.00001 0.00000 -0.00045 -0.00038 1.93192 A3 1.95831 0.00006 0.00000 -0.00024 -0.00016 1.95815 A4 1.81470 0.00006 0.00000 -0.00058 -0.00050 1.81420 A5 1.90641 0.00001 0.00000 0.00210 0.00222 1.90862 A6 1.88628 -0.00003 0.00000 -0.00149 -0.00154 1.88474 A7 2.07517 0.00011 0.00000 -0.00017 -0.00028 2.07489 A8 2.11722 -0.00009 0.00000 -0.00134 -0.00132 2.11590 A9 1.69439 -0.00004 0.00000 -0.00621 -0.00617 1.68822 A10 2.09028 -0.00002 0.00000 0.00137 0.00145 2.09172 A11 1.91402 -0.00012 0.00000 0.00770 0.00767 1.92170 A12 1.07408 0.00011 0.00000 -0.00529 -0.00528 1.06881 A13 2.07595 0.00017 0.00000 0.00204 0.00197 2.07792 A14 2.11640 -0.00012 0.00000 -0.00194 -0.00185 2.11455 A15 1.67619 -0.00008 0.00000 0.01285 0.01289 1.68908 A16 2.09034 -0.00005 0.00000 -0.00025 -0.00027 2.09007 A17 1.93057 0.00001 0.00000 -0.01236 -0.01242 1.91815 A18 1.07738 -0.00001 0.00000 -0.00678 -0.00674 1.07064 A19 1.95988 0.00013 0.00000 0.00083 0.00051 1.96039 A20 1.81326 0.00003 0.00000 0.00091 0.00101 1.81427 A21 1.91013 -0.00011 0.00000 -0.00186 -0.00175 1.90838 A22 1.93491 -0.00008 0.00000 -0.00192 -0.00185 1.93306 A23 1.95531 0.00001 0.00000 0.00136 0.00146 1.95676 A24 1.88376 0.00002 0.00000 0.00061 0.00056 1.88432 A25 1.95219 0.00013 0.00000 0.00320 0.00332 1.95551 A26 1.93275 0.00003 0.00000 -0.00180 -0.00172 1.93103 A27 1.96188 -0.00025 0.00000 -0.00135 -0.00172 1.96016 A28 1.88474 -0.00007 0.00000 0.00072 0.00066 1.88540 A29 1.90949 0.00008 0.00000 -0.00143 -0.00129 1.90820 A30 1.81664 0.00007 0.00000 0.00050 0.00060 1.81724 A31 1.96067 -0.00003 0.00000 0.00086 0.00046 1.96113 A32 1.95516 0.00003 0.00000 -0.00108 -0.00097 1.95419 A33 1.93128 -0.00005 0.00000 0.00043 0.00054 1.93181 A34 1.90602 0.00003 0.00000 0.00230 0.00246 1.90848 A35 1.81880 0.00003 0.00000 -0.00192 -0.00182 1.81698 A36 1.88571 -0.00001 0.00000 -0.00067 -0.00073 1.88498 A37 1.38335 -0.00001 0.00000 -0.00073 -0.00070 1.38265 A38 1.81839 0.00013 0.00000 0.00394 0.00387 1.82226 A39 1.61821 -0.00013 0.00000 -0.00553 -0.00549 1.61271 A40 2.26105 -0.00012 0.00000 -0.00130 -0.00128 2.25977 A41 2.13682 -0.00012 0.00000 0.00073 0.00072 2.13754 A42 1.88161 0.00023 0.00000 0.00076 0.00075 1.88236 A43 1.82393 0.00007 0.00000 -0.00518 -0.00523 1.81869 A44 1.38466 0.00001 0.00000 0.00055 0.00056 1.38523 A45 1.60760 -0.00004 0.00000 0.00458 0.00459 1.61219 A46 2.26186 -0.00015 0.00000 -0.00302 -0.00301 2.25884 A47 1.88189 0.00014 0.00000 0.00105 0.00106 1.88294 A48 2.13598 0.00000 0.00000 0.00201 0.00200 2.13798 A49 1.89258 -0.00007 0.00000 -0.00068 -0.00068 1.89190 A50 2.35333 0.00003 0.00000 0.00077 0.00077 2.35410 A51 2.03728 0.00004 0.00000 -0.00009 -0.00009 2.03719 A52 1.89221 0.00007 0.00000 -0.00001 0.00000 1.89221 A53 2.35346 -0.00007 0.00000 0.00052 0.00052 2.35398 A54 2.03752 0.00000 0.00000 -0.00052 -0.00052 2.03700 A55 1.87647 -0.00037 0.00000 -0.00112 -0.00112 1.87535 D1 -0.82369 0.00003 0.00000 0.02043 0.02049 -0.80320 D2 2.28325 0.00004 0.00000 0.01559 0.01561 2.29886 D3 1.22052 -0.00009 0.00000 0.02549 0.02549 1.24601 D4 1.19569 0.00005 0.00000 0.01979 0.01980 1.21549 D5 -1.98056 0.00006 0.00000 0.01495 0.01492 -1.96564 D6 -3.04329 -0.00007 0.00000 0.02485 0.02480 -3.01849 D7 -2.97848 0.00004 0.00000 0.01739 0.01746 -2.96102 D8 0.12846 0.00005 0.00000 0.01255 0.01258 0.14104 D9 -0.93427 -0.00008 0.00000 0.02246 0.02246 -0.91181 D10 0.04337 -0.00001 0.00000 -0.04184 -0.04183 0.00153 D11 2.13533 -0.00001 0.00000 -0.04315 -0.04317 2.09216 D12 -2.13960 -0.00003 0.00000 -0.04281 -0.04278 -2.18238 D13 -2.04599 0.00001 0.00000 -0.04125 -0.04122 -2.08722 D14 0.04597 0.00000 0.00000 -0.04256 -0.04256 0.00342 D15 2.05423 -0.00001 0.00000 -0.04221 -0.04217 2.01206 D16 2.22695 0.00002 0.00000 -0.04017 -0.04018 2.18677 D17 -1.96427 0.00001 0.00000 -0.04147 -0.04151 -2.00578 D18 0.04399 -0.00001 0.00000 -0.04113 -0.04113 0.00286 D19 2.93572 -0.00002 0.00000 0.02679 0.02673 2.96245 D20 -1.24426 0.00000 0.00000 0.02863 0.02863 -1.21563 D21 0.77947 -0.00004 0.00000 0.02726 0.02721 0.80668 D22 -0.17177 -0.00002 0.00000 0.03161 0.03159 -0.14018 D23 1.93144 0.00000 0.00000 0.03345 0.03349 1.96493 D24 -2.32801 -0.00004 0.00000 0.03208 0.03207 -2.29594 D25 1.01076 0.00005 0.00000 0.02931 0.02929 1.04005 D26 3.11397 0.00007 0.00000 0.03114 0.03119 -3.13803 D27 -1.14549 0.00003 0.00000 0.02977 0.02977 -1.11572 D28 -1.14001 0.00003 0.00000 0.00540 0.00545 -1.13456 D29 1.10105 -0.00012 0.00000 0.00256 0.00263 1.10369 D30 -3.04278 -0.00011 0.00000 0.00366 0.00373 -3.03905 D31 1.02703 0.00009 0.00000 0.00503 0.00493 1.03196 D32 -3.01510 -0.00006 0.00000 0.00219 0.00211 -3.01298 D33 -0.87574 -0.00005 0.00000 0.00328 0.00321 -0.87254 D34 3.01582 0.00014 0.00000 0.00246 0.00243 3.01825 D35 -1.02630 -0.00002 0.00000 -0.00038 -0.00039 -1.02669 D36 1.11305 0.00000 0.00000 0.00072 0.00071 1.11376 D37 0.77573 0.00010 0.00000 0.02160 0.02156 0.79730 D38 -1.24394 0.00004 0.00000 0.02118 0.02117 -1.22276 D39 2.93367 0.00007 0.00000 0.02082 0.02075 2.95443 D40 -2.33181 0.00012 0.00000 0.02650 0.02652 -2.30530 D41 1.93170 0.00005 0.00000 0.02608 0.02613 1.95783 D42 -0.17387 0.00008 0.00000 0.02571 0.02571 -0.14817 D43 -1.27650 0.00008 0.00000 0.02705 0.02705 -1.24945 D44 2.98701 0.00001 0.00000 0.02662 0.02666 3.01368 D45 0.88144 0.00004 0.00000 0.02626 0.02624 0.90768 D46 -0.82135 0.00002 0.00000 0.02687 0.02694 -0.79441 D47 -2.97437 -0.00002 0.00000 0.02400 0.02409 -2.95028 D48 1.20338 0.00000 0.00000 0.02529 0.02530 1.22868 D49 2.28671 0.00000 0.00000 0.02201 0.02202 2.30874 D50 0.13370 -0.00004 0.00000 0.01914 0.01917 0.15287 D51 -1.97174 -0.00001 0.00000 0.02043 0.02039 -1.95135 D52 1.09258 0.00002 0.00000 0.03572 0.03573 1.12831 D53 -1.06043 -0.00002 0.00000 0.03286 0.03287 -1.02756 D54 3.11731 0.00001 0.00000 0.03414 0.03409 -3.13178 D55 -1.11343 0.00010 0.00000 0.00517 0.00512 -1.10832 D56 1.12677 -0.00002 0.00000 0.00354 0.00351 1.13028 D57 3.03154 0.00019 0.00000 0.00330 0.00325 3.03479 D58 3.00491 -0.00005 0.00000 0.00083 0.00095 3.00586 D59 -1.03807 -0.00018 0.00000 -0.00080 -0.00065 -1.03872 D60 0.86670 0.00004 0.00000 -0.00104 -0.00091 0.86579 D61 1.02260 0.00001 0.00000 -0.00292 -0.00297 1.01963 D62 -3.02038 -0.00012 0.00000 -0.00455 -0.00457 -3.02495 D63 -1.11561 0.00010 0.00000 -0.00479 -0.00483 -1.12044 D64 0.04062 0.00001 0.00000 -0.04802 -0.04800 -0.00738 D65 2.22089 0.00005 0.00000 -0.04709 -0.04709 2.17380 D66 -2.05081 0.00006 0.00000 -0.04780 -0.04776 -2.09857 D67 -2.13926 -0.00004 0.00000 -0.05013 -0.05010 -2.18937 D68 0.04101 0.00000 0.00000 -0.04920 -0.04920 -0.00819 D69 2.05250 0.00001 0.00000 -0.04992 -0.04987 2.00263 D70 2.13311 -0.00003 0.00000 -0.05058 -0.05060 2.08251 D71 -1.96980 0.00001 0.00000 -0.04965 -0.04970 -2.01950 D72 0.04169 0.00002 0.00000 -0.05037 -0.05036 -0.00868 D73 0.00944 -0.00005 0.00000 -0.00743 -0.00741 0.00203 D74 -1.52724 -0.00009 0.00000 -0.00321 -0.00320 -1.53044 D75 1.70364 -0.00003 0.00000 -0.00396 -0.00394 1.69970 D76 1.53969 0.00002 0.00000 -0.00545 -0.00546 1.53423 D77 0.00301 -0.00002 0.00000 -0.00124 -0.00125 0.00176 D78 -3.04930 0.00004 0.00000 -0.00198 -0.00199 -3.05129 D79 -1.69429 -0.00002 0.00000 -0.00303 -0.00302 -1.69731 D80 3.05221 -0.00005 0.00000 0.00119 0.00119 3.05341 D81 -0.00009 0.00001 0.00000 0.00044 0.00045 0.00036 D82 -1.85121 -0.00011 0.00000 -0.00258 -0.00253 -1.85374 D83 1.28920 -0.00010 0.00000 -0.00271 -0.00267 1.28653 D84 3.05324 -0.00003 0.00000 0.00187 0.00187 3.05511 D85 -0.08954 -0.00001 0.00000 0.00174 0.00173 -0.08780 D86 -0.00397 0.00001 0.00000 -0.00022 -0.00023 -0.00420 D87 3.13644 0.00002 0.00000 -0.00035 -0.00037 3.13607 D88 1.85359 0.00006 0.00000 -0.00430 -0.00434 1.84926 D89 -1.28585 0.00005 0.00000 -0.00435 -0.00438 -1.29023 D90 0.00413 -0.00002 0.00000 -0.00053 -0.00052 0.00360 D91 -3.13532 -0.00003 0.00000 -0.00058 -0.00057 -3.13589 D92 -3.05601 0.00005 0.00000 -0.00090 -0.00090 -3.05691 D93 0.08773 0.00003 0.00000 -0.00095 -0.00094 0.08679 D94 -0.00655 0.00002 0.00000 0.00039 0.00038 -0.00617 D95 3.13334 0.00003 0.00000 0.00043 0.00041 3.13375 D96 0.00649 -0.00002 0.00000 -0.00012 -0.00011 0.00639 D97 -3.13416 -0.00003 0.00000 -0.00002 0.00000 -3.13416 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.097765 0.001800 NO RMS Displacement 0.020845 0.001200 NO Predicted change in Energy=-1.822139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.000899 -2.287685 -2.834547 2 6 0 3.427656 -2.333288 -3.029658 3 6 0 2.472539 0.170445 -3.093390 4 6 0 1.435829 -0.804823 -2.871153 5 1 0 1.467257 -2.802202 -3.680986 6 1 0 1.688961 -2.779976 -1.879291 7 1 0 0.706395 -0.813593 -3.727712 8 1 0 0.862324 -0.603389 -1.931456 9 6 0 4.010879 -1.551169 -4.091916 10 1 0 5.128523 -1.523221 -4.028321 11 1 0 3.729753 -1.973884 -5.095987 12 6 0 3.450248 -0.069705 -4.125537 13 1 0 4.304913 0.651817 -4.069044 14 1 0 2.983195 0.023651 -5.144832 15 1 0 2.549611 1.067951 -2.469656 16 1 0 4.073355 -2.918808 -2.365911 17 6 0 3.619501 -0.034893 -0.688296 18 1 0 2.634023 0.339441 -0.412819 19 6 0 4.102581 -1.304010 -0.651435 20 1 0 3.608437 -2.223683 -0.339543 21 6 0 5.548803 -1.254412 -1.013822 22 6 0 4.740336 0.869972 -1.076090 23 8 0 5.900066 0.088964 -1.260354 24 8 0 6.433844 -2.083388 -1.135158 25 8 0 4.853601 2.069915 -1.256527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440757 0.000000 3 C 2.516315 2.680483 0.000000 4 C 1.587301 2.515692 1.440591 0.000000 5 H 1.125149 2.118318 3.192568 2.155537 0.000000 6 H 1.119004 2.132120 3.285272 2.224656 1.815420 7 H 2.155558 3.194059 2.118952 1.125097 2.129708 8 H 2.224586 3.283220 2.131127 1.119158 2.874296 9 C 2.482630 1.442308 2.515452 2.945875 2.864256 10 H 3.433880 2.132249 3.285857 3.935877 3.893752 11 H 2.863829 2.118997 3.192042 3.402746 2.794142 12 C 2.947321 2.515009 1.441844 2.484303 3.405351 13 H 3.933590 3.280359 2.131013 3.433422 4.486996 14 H 3.412418 3.197916 2.119136 2.872339 3.525104 15 H 3.419725 3.557105 1.095674 2.215624 4.197248 16 H 2.216530 1.095591 3.554619 3.417710 2.921432 17 C 3.507326 3.286548 2.672482 3.182150 4.609376 18 H 3.628691 3.823765 2.690742 2.964525 4.681044 19 C 3.186010 2.677851 3.285452 3.505410 4.285754 20 H 2.968724 2.698410 3.821752 3.625250 4.010558 21 C 4.119505 3.118788 3.977213 4.535236 5.115510 22 C 4.535138 3.974976 3.114761 4.116668 5.566272 23 O 4.830118 3.887230 3.887750 4.829383 5.819630 24 O 4.751911 3.562127 4.960480 5.443212 5.627159 25 O 5.442126 4.956361 3.556896 4.748926 6.409590 6 7 8 9 10 6 H 0.000000 7 H 2.872065 0.000000 8 H 2.328858 1.815223 0.000000 9 C 3.434673 3.405331 3.934371 0.000000 10 H 4.245981 4.488781 4.841838 1.119801 0.000000 11 H 3.893809 3.515558 4.484938 1.125113 1.816471 12 C 3.936155 2.870603 3.434554 1.584353 2.222334 13 H 4.838949 3.900419 4.242199 2.222640 2.326109 14 H 4.494344 2.809453 3.900906 2.155185 2.870861 15 H 3.986953 2.918965 2.435154 3.409812 3.974216 16 H 2.437500 4.197957 3.982541 2.203051 2.413432 17 C 3.561030 4.281426 3.077444 3.746585 3.955760 18 H 3.574135 4.004216 2.516764 4.359574 4.771152 19 C 3.084099 4.608477 3.553673 3.450566 3.536096 20 H 2.522831 4.678663 3.563801 3.833346 4.050728 21 C 4.239666 5.568522 4.819645 3.453685 3.055503 22 C 4.824743 5.112550 4.235732 3.935636 3.820174 23 O 5.132963 5.820368 5.129189 3.778466 3.294853 24 O 4.853131 6.413843 5.819478 3.859589 3.223048 25 O 5.824451 5.623227 4.851018 4.675667 4.546323 11 12 13 14 15 11 H 0.000000 12 C 2.155411 0.000000 13 H 2.877452 1.119928 0.000000 14 H 2.133045 1.125085 1.816274 0.000000 15 H 4.188449 2.201669 2.410870 2.904328 0.000000 16 H 2.909340 3.406161 3.962782 4.191529 4.269286 17 C 4.816594 3.441581 3.517217 4.502113 2.352482 18 H 5.337055 3.823335 4.032050 4.755375 2.183674 19 C 4.510186 3.744119 3.942873 4.817294 3.368062 20 H 4.764544 4.358715 4.760542 5.341558 4.061201 21 C 4.526661 3.935764 3.809902 5.028025 4.063001 22 C 5.026765 3.441866 3.032318 4.512035 2.603939 23 O 4.865972 3.773070 3.278727 4.858145 3.694100 24 O 4.797110 4.679650 4.541076 5.694214 5.176783 25 O 5.688304 3.844293 3.197235 4.775409 2.789979 16 17 18 19 20 16 H 0.000000 17 C 3.367096 0.000000 18 H 4.062317 1.089578 0.000000 19 C 2.355388 1.358448 2.216874 0.000000 20 H 2.192148 2.216428 2.743074 1.089612 0.000000 21 C 2.602942 2.305516 3.376021 1.491759 2.271378 22 C 4.057505 1.491790 2.271111 2.305051 3.375559 23 O 3.688607 2.354479 3.383503 2.354169 3.383459 24 O 2.790087 3.509493 4.564045 2.505235 2.938641 25 O 5.169804 2.505216 2.938181 3.509065 4.563582 21 22 23 24 25 21 C 0.000000 22 C 2.273874 0.000000 23 O 1.410256 1.410284 0.000000 24 O 1.218696 3.404965 2.240469 0.000000 25 O 3.404903 1.218709 2.240373 4.445427 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.375307 0.798338 -0.806660 2 6 0 -1.422179 1.340883 0.127671 3 6 0 -1.423313 -1.339582 0.117920 4 6 0 -2.374859 -0.788950 -0.813030 5 1 0 -3.425245 1.068003 -0.505209 6 1 0 -2.207479 1.173447 -1.847476 7 1 0 -3.425596 -1.061670 -0.517363 8 1 0 -2.203803 -1.155391 -1.856570 9 6 0 -1.358800 0.788025 1.458303 10 1 0 -0.467556 1.159235 2.025613 11 1 0 -2.281060 1.057083 2.043899 12 6 0 -1.353687 -0.796306 1.451681 13 1 0 -0.455432 -1.166779 2.008572 14 1 0 -2.269107 -1.075928 2.042980 15 1 0 -0.731851 -2.134822 -0.182040 16 1 0 -0.726550 2.134434 -0.166774 17 6 0 0.775209 -0.677862 -1.249848 18 1 0 0.302235 -1.369382 -1.946466 19 6 0 0.777621 0.680584 -1.249200 20 1 0 0.305505 1.373690 -1.944876 21 6 0 1.677475 1.136587 -0.150262 22 6 0 1.673235 -1.137283 -0.150794 23 8 0 2.207682 -0.001474 0.492016 24 8 0 2.025908 2.221665 0.281503 25 8 0 2.018105 -2.223755 0.280358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1498673 0.7161863 0.5883175 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.9639810657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000142 0.000389 0.000647 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699142128622E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9999 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 0.000426636 -0.000163426 -0.000122954 2 6 0.000084726 0.000419309 -0.000824555 3 6 0.000227846 -0.000112492 -0.000479072 4 6 0.000036689 0.000316919 -0.000071730 5 1 -0.000035647 0.000002364 0.000028443 6 1 0.000055374 0.000015481 0.000032609 7 1 0.000025672 -0.000034096 -0.000019880 8 1 -0.000003216 0.000023506 -0.000010660 9 6 -0.000501527 -0.000367848 0.000749123 10 1 -0.000059644 -0.000000290 0.000062547 11 1 0.000010737 -0.000015064 0.000043933 12 6 -0.000401190 -0.000162051 0.000395456 13 1 -0.000033733 0.000014856 0.000026209 14 1 -0.000008243 -0.000027190 0.000015303 15 1 0.000099360 -0.000077850 -0.000021811 16 1 -0.000004625 0.000180781 -0.000031724 17 6 -0.000423283 0.000394315 0.000236053 18 1 -0.000079577 0.000039679 0.000015761 19 6 -0.000236883 -0.000734573 0.000253687 20 1 0.000046662 -0.000116765 -0.000036571 21 6 0.000386063 0.000009558 -0.000189735 22 6 0.000419108 0.000381119 -0.000107751 23 8 -0.000027076 0.000014825 0.000085390 24 8 -0.000005270 0.000024908 0.000005618 25 8 0.000001040 -0.000025976 -0.000033687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824555 RMS 0.000243743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001068532 RMS 0.000131609 Search for a saddle point. Step number 70 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 28 32 39 40 44 48 49 52 53 58 61 62 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00939 -0.00005 0.00174 0.00220 0.00383 Eigenvalues --- 0.00588 0.01046 0.01187 0.01247 0.01815 Eigenvalues --- 0.01968 0.02619 0.02840 0.03027 0.03258 Eigenvalues --- 0.03529 0.03621 0.03663 0.03742 0.03857 Eigenvalues --- 0.03900 0.04114 0.04141 0.04357 0.04786 Eigenvalues --- 0.05094 0.05182 0.05496 0.05605 0.06357 Eigenvalues --- 0.06871 0.06969 0.07236 0.08109 0.08259 Eigenvalues --- 0.09086 0.09417 0.11024 0.11778 0.14623 Eigenvalues --- 0.17511 0.18918 0.21685 0.27311 0.31253 Eigenvalues --- 0.31550 0.32146 0.32204 0.32303 0.32595 Eigenvalues --- 0.32746 0.33531 0.33689 0.33799 0.34418 Eigenvalues --- 0.34487 0.36904 0.40758 0.41069 0.41518 Eigenvalues --- 0.45564 0.47720 0.54964 0.57519 0.64763 Eigenvalues --- 1.07647 1.13825 1.43098 1.45510 Eigenvectors required to have negative eigenvalues: R7 R11 D23 D5 D51 1 0.53190 0.51370 0.18710 -0.17015 -0.16920 A18 D24 D41 D2 A12 1 -0.16851 0.16101 0.15862 -0.15831 -0.15778 RFO step: Lambda0=7.059743615D-06 Lambda=-5.41725117D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.13294693 RMS(Int)= 0.03815310 Iteration 2 RMS(Cart)= 0.03747663 RMS(Int)= 0.00374895 Iteration 3 RMS(Cart)= 0.00149325 RMS(Int)= 0.00351073 Iteration 4 RMS(Cart)= 0.00000162 RMS(Int)= 0.00351073 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00351073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72264 -0.00035 0.00000 0.00185 0.00097 2.72361 R2 2.99956 0.00018 0.00000 -0.00152 -0.00261 2.99696 R3 2.12622 -0.00001 0.00000 0.00044 0.00044 2.12666 R4 2.11461 0.00001 0.00000 0.00088 0.00088 2.11549 R5 2.72557 -0.00107 0.00000 -0.01600 -0.01688 2.70868 R6 2.07037 -0.00012 0.00000 -0.00273 -0.00273 2.06763 R7 5.06040 0.00005 0.00000 -0.04060 -0.04175 5.01866 R8 2.72232 -0.00023 0.00000 -0.00263 -0.00247 2.71985 R9 2.72469 -0.00068 0.00000 -0.00331 -0.00204 2.72265 R10 2.07052 -0.00007 0.00000 0.00209 0.00209 2.07261 R11 5.05026 0.00014 0.00000 -0.12875 -0.12734 4.92292 R12 2.12613 0.00000 0.00000 -0.00040 -0.00040 2.12573 R13 2.11490 0.00000 0.00000 0.00006 0.00006 2.11497 R14 2.11612 -0.00006 0.00000 -0.00416 -0.00416 2.11196 R15 2.12615 -0.00004 0.00000 0.00255 0.00255 2.12870 R16 2.99399 -0.00013 0.00000 -0.00966 -0.00909 2.98491 R17 2.11636 -0.00001 0.00000 0.00370 0.00370 2.12006 R18 2.12610 -0.00001 0.00000 0.00075 0.00075 2.12685 R19 2.05900 0.00009 0.00000 0.00088 0.00088 2.05988 R20 2.56710 0.00064 0.00000 0.01254 0.01365 2.58075 R21 2.81907 0.00050 0.00000 0.00493 0.00514 2.82421 R22 2.05907 0.00007 0.00000 -0.00024 -0.00024 2.05882 R23 2.81902 0.00040 0.00000 0.00174 0.00191 2.82093 R24 2.66500 0.00007 0.00000 -0.00059 -0.00110 2.66389 R25 2.30300 -0.00002 0.00000 -0.00014 -0.00014 2.30286 R26 2.66505 0.00002 0.00000 -0.00174 -0.00223 2.66282 R27 2.30303 -0.00002 0.00000 0.00045 0.00045 2.30348 A1 1.95949 0.00000 0.00000 -0.00046 -0.01301 1.94648 A2 1.93192 0.00002 0.00000 0.00190 0.00503 1.93695 A3 1.95815 -0.00003 0.00000 -0.00368 -0.00008 1.95807 A4 1.81420 -0.00005 0.00000 -0.00348 0.00029 1.81449 A5 1.90862 0.00004 0.00000 0.01158 0.01590 1.92452 A6 1.88474 0.00001 0.00000 -0.00593 -0.00782 1.87692 A7 2.07489 -0.00003 0.00000 -0.01385 -0.01593 2.05896 A8 2.11590 0.00003 0.00000 0.01062 0.01170 2.12760 A9 1.68822 0.00002 0.00000 -0.10296 -0.09915 1.58907 A10 2.09172 0.00000 0.00000 0.00348 0.00438 2.09610 A11 1.92170 0.00006 0.00000 0.11940 0.11461 2.03630 A12 1.06881 -0.00009 0.00000 0.00445 0.00770 1.07651 A13 2.07792 -0.00010 0.00000 0.01793 0.01307 2.09098 A14 2.11455 0.00006 0.00000 0.00102 0.00329 2.11784 A15 1.68908 0.00005 0.00000 -0.02105 -0.01819 1.67088 A16 2.09007 0.00003 0.00000 -0.01791 -0.01575 2.07432 A17 1.91815 0.00002 0.00000 -0.01119 -0.01490 1.90324 A18 1.07064 -0.00005 0.00000 0.05447 0.05557 1.12621 A19 1.96039 -0.00008 0.00000 -0.00260 -0.01372 1.94667 A20 1.81427 -0.00004 0.00000 0.00941 0.01227 1.82654 A21 1.90838 0.00009 0.00000 -0.01035 -0.00609 1.90229 A22 1.93306 0.00005 0.00000 0.00043 0.00289 1.93596 A23 1.95676 -0.00001 0.00000 0.00057 0.00391 1.96068 A24 1.88432 0.00000 0.00000 0.00324 0.00162 1.88594 A25 1.95551 -0.00007 0.00000 0.02276 0.03001 1.98552 A26 1.93103 -0.00005 0.00000 -0.01682 -0.01295 1.91808 A27 1.96016 0.00016 0.00000 -0.01057 -0.03154 1.92862 A28 1.88540 0.00004 0.00000 0.00226 -0.00078 1.88462 A29 1.90820 -0.00004 0.00000 -0.01123 -0.00334 1.90486 A30 1.81724 -0.00003 0.00000 0.01297 0.01841 1.83565 A31 1.96113 0.00005 0.00000 0.01208 -0.00707 1.95406 A32 1.95419 -0.00005 0.00000 -0.02122 -0.01653 1.93766 A33 1.93181 0.00000 0.00000 0.00731 0.01301 1.94483 A34 1.90848 0.00000 0.00000 0.01867 0.02527 1.93376 A35 1.81698 -0.00002 0.00000 -0.00493 0.00076 1.81774 A36 1.88498 0.00002 0.00000 -0.01128 -0.01418 1.87081 A37 1.38265 0.00003 0.00000 0.00622 0.00860 1.39125 A38 1.82226 -0.00014 0.00000 0.02761 0.02309 1.84534 A39 1.61271 0.00010 0.00000 -0.02317 -0.02183 1.59088 A40 2.25977 0.00006 0.00000 -0.00186 -0.00101 2.25875 A41 2.13754 0.00002 0.00000 0.00394 0.00357 2.14110 A42 1.88236 -0.00007 0.00000 -0.00318 -0.00368 1.87868 A43 1.81869 -0.00005 0.00000 -0.02344 -0.02950 1.78919 A44 1.38523 -0.00001 0.00000 -0.02816 -0.02584 1.35939 A45 1.61219 0.00006 0.00000 0.08244 0.08533 1.69751 A46 2.25884 0.00012 0.00000 0.00196 0.00261 2.26145 A47 1.88294 -0.00013 0.00000 -0.00107 -0.00155 1.88139 A48 2.13798 0.00001 0.00000 -0.00286 -0.00320 2.13478 A49 1.89190 0.00004 0.00000 0.00036 0.00083 1.89273 A50 2.35410 -0.00001 0.00000 -0.00034 -0.00058 2.35352 A51 2.03719 -0.00004 0.00000 -0.00002 -0.00026 2.03692 A52 1.89221 -0.00002 0.00000 0.00054 0.00106 1.89327 A53 2.35398 0.00002 0.00000 -0.00025 -0.00051 2.35347 A54 2.03700 0.00000 0.00000 -0.00030 -0.00057 2.03642 A55 1.87535 0.00018 0.00000 0.00320 0.00286 1.87821 D1 -0.80320 0.00004 0.00000 0.10172 0.10357 -0.69963 D2 2.29886 0.00001 0.00000 0.10901 0.10824 2.40710 D3 1.24601 0.00011 0.00000 0.17088 0.16971 1.41572 D4 1.21549 0.00000 0.00000 0.09832 0.09910 1.31458 D5 -1.96564 -0.00003 0.00000 0.10561 0.10377 -1.86186 D6 -3.01849 0.00007 0.00000 0.16748 0.16524 -2.85325 D7 -2.96102 0.00000 0.00000 0.08956 0.09257 -2.86846 D8 0.14104 -0.00002 0.00000 0.09685 0.09724 0.23828 D9 -0.91181 0.00008 0.00000 0.15873 0.15871 -0.75311 D10 0.00153 -0.00002 0.00000 -0.23963 -0.23888 -0.23735 D11 2.09216 -0.00003 0.00000 -0.23468 -0.23512 1.85704 D12 -2.18238 -0.00001 0.00000 -0.23075 -0.22979 -2.41217 D13 -2.08722 -0.00002 0.00000 -0.23953 -0.23836 -2.32558 D14 0.00342 -0.00003 0.00000 -0.23458 -0.23460 -0.23119 D15 2.01206 -0.00001 0.00000 -0.23066 -0.22927 1.78279 D16 2.18677 -0.00002 0.00000 -0.23606 -0.23655 1.95023 D17 -2.00578 -0.00003 0.00000 -0.23111 -0.23279 -2.23857 D18 0.00286 -0.00002 0.00000 -0.22718 -0.22746 -0.22460 D19 2.96245 0.00002 0.00000 0.20562 0.20189 -3.11885 D20 -1.21563 -0.00002 0.00000 0.21225 0.21215 -1.00348 D21 0.80668 0.00001 0.00000 0.21113 0.20796 1.01464 D22 -0.14018 0.00004 0.00000 0.19826 0.19713 0.05695 D23 1.96493 0.00001 0.00000 0.20489 0.20739 2.17232 D24 -2.29594 0.00003 0.00000 0.20377 0.20319 -2.09275 D25 1.04005 -0.00004 0.00000 0.26009 0.25936 1.29941 D26 -3.13803 -0.00007 0.00000 0.26672 0.26962 -2.86841 D27 -1.11572 -0.00005 0.00000 0.26560 0.26542 -0.85029 D28 -1.13456 -0.00008 0.00000 0.07142 0.07192 -1.06263 D29 1.10369 0.00005 0.00000 0.06946 0.07293 1.17661 D30 -3.03905 0.00005 0.00000 0.05234 0.05459 -2.98446 D31 1.03196 -0.00008 0.00000 0.04858 0.03968 1.07164 D32 -3.01298 0.00005 0.00000 0.04662 0.04068 -2.97230 D33 -0.87254 0.00004 0.00000 0.02951 0.02234 -0.85020 D34 3.01825 -0.00012 0.00000 0.00094 -0.00027 3.01798 D35 -1.02669 0.00001 0.00000 -0.00102 0.00073 -1.02596 D36 1.11376 0.00001 0.00000 -0.01814 -0.01761 1.09615 D37 0.79730 -0.00006 0.00000 0.09530 0.09203 0.88933 D38 -1.22276 0.00001 0.00000 0.08492 0.08344 -1.13932 D39 2.95443 -0.00002 0.00000 0.08009 0.07665 3.03108 D40 -2.30530 -0.00004 0.00000 0.06464 0.06353 -2.24177 D41 1.95783 0.00003 0.00000 0.05425 0.05494 2.01277 D42 -0.14817 0.00000 0.00000 0.04942 0.04815 -0.10002 D43 -1.24945 -0.00009 0.00000 0.11586 0.11736 -1.13208 D44 3.01368 -0.00002 0.00000 0.10547 0.10877 3.12245 D45 0.90768 -0.00004 0.00000 0.10064 0.10198 1.00966 D46 -0.79441 -0.00002 0.00000 0.21495 0.21612 -0.57829 D47 -2.95028 -0.00002 0.00000 0.19732 0.20071 -2.74957 D48 1.22868 -0.00001 0.00000 0.22098 0.22098 1.44966 D49 2.30874 -0.00004 0.00000 0.24559 0.24433 2.55307 D50 0.15287 -0.00004 0.00000 0.22796 0.22892 0.38179 D51 -1.95135 -0.00003 0.00000 0.25162 0.24919 -1.70217 D52 1.12831 0.00001 0.00000 0.19032 0.18950 1.31781 D53 -1.02756 0.00001 0.00000 0.17269 0.17409 -0.85347 D54 -3.13178 0.00002 0.00000 0.19635 0.19435 -2.93743 D55 -1.10832 -0.00004 0.00000 0.11801 0.11634 -0.99198 D56 1.13028 0.00003 0.00000 0.11609 0.11642 1.24670 D57 3.03479 -0.00004 0.00000 0.10982 0.10902 -3.13937 D58 3.00586 0.00003 0.00000 0.11299 0.11636 3.12222 D59 -1.03872 0.00010 0.00000 0.11107 0.11643 -0.92229 D60 0.86579 0.00004 0.00000 0.10480 0.10904 0.97482 D61 1.01963 0.00001 0.00000 0.12027 0.11924 1.13887 D62 -3.02495 0.00008 0.00000 0.11835 0.11931 -2.90564 D63 -1.12044 0.00002 0.00000 0.11208 0.11192 -1.00852 D64 -0.00738 0.00002 0.00000 -0.34791 -0.34489 -0.35227 D65 2.17380 -0.00001 0.00000 -0.35282 -0.35262 1.82118 D66 -2.09857 0.00000 0.00000 -0.36001 -0.35726 -2.45583 D67 -2.18937 0.00003 0.00000 -0.36148 -0.35874 -2.54811 D68 -0.00819 0.00000 0.00000 -0.36638 -0.36647 -0.37466 D69 2.00263 0.00002 0.00000 -0.37357 -0.37112 1.63151 D70 2.08251 0.00002 0.00000 -0.36566 -0.36572 1.71679 D71 -2.01950 -0.00001 0.00000 -0.37057 -0.37345 -2.39295 D72 -0.00868 0.00000 0.00000 -0.37776 -0.37809 -0.38677 D73 0.00203 0.00003 0.00000 -0.10528 -0.10640 -0.10436 D74 -1.53044 0.00005 0.00000 -0.04967 -0.04914 -1.57958 D75 1.69970 0.00004 0.00000 -0.02397 -0.02455 1.67514 D76 1.53423 -0.00003 0.00000 -0.07503 -0.07645 1.45778 D77 0.00176 -0.00001 0.00000 -0.01943 -0.01920 -0.01744 D78 -3.05129 -0.00002 0.00000 0.00627 0.00539 -3.04590 D79 -1.69731 -0.00001 0.00000 -0.08888 -0.08955 -1.78686 D80 3.05341 0.00002 0.00000 -0.03328 -0.03230 3.02111 D81 0.00036 0.00000 0.00000 -0.00758 -0.00771 -0.00735 D82 -1.85374 0.00009 0.00000 -0.02716 -0.02345 -1.87719 D83 1.28653 0.00007 0.00000 -0.03188 -0.02880 1.25773 D84 3.05511 -0.00001 0.00000 -0.01938 -0.01925 3.03586 D85 -0.08780 -0.00003 0.00000 -0.02409 -0.02460 -0.11241 D86 -0.00420 -0.00003 0.00000 -0.00638 -0.00698 -0.01119 D87 3.13607 -0.00005 0.00000 -0.01110 -0.01234 3.12373 D88 1.84926 -0.00002 0.00000 0.02277 0.01881 1.86806 D89 -1.29023 -0.00004 0.00000 0.02567 0.02239 -1.26784 D90 0.00360 0.00003 0.00000 0.01914 0.01997 0.02358 D91 -3.13589 0.00001 0.00000 0.02204 0.02355 -3.11233 D92 -3.05691 0.00001 0.00000 0.04239 0.04205 -3.01487 D93 0.08679 -0.00001 0.00000 0.04529 0.04562 0.13241 D94 -0.00617 -0.00005 0.00000 -0.02281 -0.02407 -0.03025 D95 3.13375 -0.00003 0.00000 -0.02511 -0.02692 3.10684 D96 0.00639 0.00005 0.00000 0.01828 0.01943 0.02582 D97 -3.13416 0.00006 0.00000 0.02202 0.02368 -3.11048 Item Value Threshold Converged? Maximum Force 0.001069 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.803235 0.001800 NO RMS Displacement 0.159279 0.001200 NO Predicted change in Energy=-1.045182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030762 -2.246646 -2.715067 2 6 0 3.427083 -2.342651 -3.059070 3 6 0 2.549602 0.170198 -3.105164 4 6 0 1.478893 -0.775148 -2.927865 5 1 0 1.401710 -2.874994 -3.404959 6 1 0 1.828641 -2.589044 -1.668584 7 1 0 0.843453 -0.840672 -3.853768 8 1 0 0.813410 -0.507902 -2.068619 9 6 0 3.884271 -1.633532 -4.217815 10 1 0 4.971896 -1.775146 -4.432403 11 1 0 3.304699 -1.966537 -5.124523 12 6 0 3.580842 -0.089802 -4.077142 13 1 0 4.516352 0.479423 -3.833347 14 1 0 3.260825 0.222900 -5.109865 15 1 0 2.605789 1.087433 -2.506457 16 1 0 4.135913 -2.908080 -2.446697 17 6 0 3.544395 -0.111755 -0.714051 18 1 0 2.521946 0.174208 -0.467037 19 6 0 4.127159 -1.346751 -0.698745 20 1 0 3.702262 -2.311315 -0.422970 21 6 0 5.580000 -1.169337 -0.992248 22 6 0 4.613750 0.890027 -1.008108 23 8 0 5.838433 0.207522 -1.149233 24 8 0 6.528965 -1.922903 -1.121258 25 8 0 4.642477 2.100529 -1.148447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441273 0.000000 3 C 2.502500 2.662050 0.000000 4 C 1.585922 2.503941 1.439282 0.000000 5 H 1.125379 2.122538 3.268139 2.154745 0.000000 6 H 1.119471 2.132880 3.193269 2.235695 1.810811 7 H 2.164048 3.092350 2.119719 1.124888 2.156744 8 H 2.218799 3.343438 2.132747 1.119192 2.781191 9 C 2.463667 1.433373 2.504551 2.861229 2.892243 10 H 3.438288 2.143491 3.378378 3.932518 3.874473 11 H 2.739865 2.102983 3.035395 3.094880 2.720950 12 C 2.984957 2.476981 1.440763 2.491732 3.599686 13 H 3.854888 3.122517 2.119900 3.408813 4.597459 14 H 3.653323 3.288685 2.127779 2.988730 3.994992 15 H 3.389728 3.570067 1.096780 2.217361 4.237681 16 H 2.222876 1.094144 3.525019 3.441029 2.897452 17 C 3.294375 3.238792 2.605097 3.099574 4.412207 18 H 3.339976 3.724579 2.638275 2.836356 4.379949 19 C 3.044707 2.655759 3.252794 3.508421 4.133666 20 H 2.837570 2.650610 3.831540 3.684790 3.808219 21 C 4.089717 3.206785 3.929641 4.552041 5.117475 22 C 4.407295 4.008095 3.029274 4.035542 5.498861 23 O 4.793030 3.995681 3.826678 4.809861 5.854461 24 O 4.783186 3.681437 4.914498 5.484925 5.693023 25 O 5.307851 4.986934 3.454713 4.630779 6.352184 6 7 8 9 10 6 H 0.000000 7 H 2.966889 0.000000 8 H 2.349867 1.816148 0.000000 9 C 3.411333 3.163500 3.913600 0.000000 10 H 4.263939 4.272248 4.948372 1.117601 0.000000 11 H 3.809171 2.990004 4.203889 1.126462 1.815270 12 C 3.888132 2.847280 3.444946 1.579544 2.213961 13 H 4.617952 3.902981 4.219106 2.238732 2.376861 14 H 4.669111 2.924492 3.971535 2.151924 2.716414 15 H 3.849997 2.939161 2.439144 3.459322 4.183550 16 H 2.455758 4.134528 4.116166 2.196509 2.434222 17 C 3.160997 4.205262 3.074096 3.835059 4.316337 18 H 3.091917 3.913728 2.439147 4.380889 5.052363 19 C 2.786945 4.581813 3.682547 3.539080 3.851922 20 H 2.266968 4.701697 3.782317 3.859192 4.239694 21 C 4.067639 5.543572 4.931171 3.673589 3.545626 22 C 4.505219 5.030729 4.185866 4.147614 4.353988 23 O 4.916191 5.776075 5.158290 4.077306 3.932056 24 O 4.778740 6.400225 5.963832 4.082500 3.661964 25 O 5.493661 5.513801 4.723599 4.892760 5.090554 11 12 13 14 15 11 H 0.000000 12 C 2.166886 0.000000 13 H 3.019596 1.121888 0.000000 14 H 2.189926 1.125482 1.808771 0.000000 15 H 4.082828 2.191726 2.404280 2.820323 0.000000 16 H 2.957731 3.302899 3.680042 4.202532 4.278899 17 C 4.790609 3.363360 3.320271 4.417644 2.351967 18 H 5.185333 3.771448 3.924647 4.701507 2.236123 19 C 4.544017 3.645812 3.648576 4.761545 3.392291 20 H 4.730913 4.278181 4.481253 5.346410 4.134569 21 C 4.784163 3.831265 3.452767 4.926628 4.028867 22 C 5.178653 3.383183 2.856581 4.370340 2.513150 23 O 5.191269 3.709146 3.004379 4.725558 3.614731 24 O 5.140421 4.559488 4.144539 5.585176 5.135388 25 O 5.842932 3.808132 3.138881 4.596442 2.649273 16 17 18 19 20 16 H 0.000000 17 C 3.342363 0.000000 18 H 4.003055 1.090042 0.000000 19 C 2.343750 1.365673 2.223446 0.000000 20 H 2.153986 2.224345 2.751892 1.089483 0.000000 21 C 2.687756 2.310749 3.381221 1.492771 2.270262 22 C 4.089436 1.494509 2.276136 2.309903 3.379613 23 O 3.780075 2.356678 3.386087 2.355242 3.381601 24 O 2.907587 3.514788 4.569692 2.505822 2.937468 25 O 5.198868 2.507725 2.944772 3.514474 4.568882 21 22 23 24 25 21 C 0.000000 22 C 2.274835 0.000000 23 O 1.409672 1.409105 0.000000 24 O 1.218622 3.404913 2.239717 0.000000 25 O 3.405198 1.218948 2.239148 4.443825 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.273433 0.667995 -0.973498 2 6 0 -1.492444 1.331791 0.039763 3 6 0 -1.342171 -1.319267 0.229020 4 6 0 -2.324875 -0.899039 -0.734948 5 1 0 -3.351850 0.985811 -0.923602 6 1 0 -1.903405 0.891087 -2.006225 7 1 0 -3.366523 -1.095525 -0.358472 8 1 0 -2.207014 -1.421170 -1.717842 9 6 0 -1.624373 0.879995 1.393659 10 1 0 -1.005732 1.457658 2.123467 11 1 0 -2.700823 0.950182 1.718076 12 6 0 -1.258505 -0.652657 1.503551 13 1 0 -0.243841 -0.788032 1.962640 14 1 0 -2.010990 -1.063538 2.232698 15 1 0 -0.642561 -2.135528 0.011783 16 1 0 -0.791183 2.135308 -0.204664 17 6 0 0.729314 -0.666443 -1.209486 18 1 0 0.224742 -1.349047 -1.893336 19 6 0 0.761612 0.698841 -1.213897 20 1 0 0.303159 1.401685 -1.908738 21 6 0 1.703251 1.136394 -0.141409 22 6 0 1.659226 -1.138014 -0.138766 23 8 0 2.245897 -0.011381 0.471228 24 8 0 2.072843 2.214313 0.290484 25 8 0 1.990061 -2.228740 0.293322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1557544 0.7160110 0.5892119 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5328737343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 0.021165 0.007566 -0.005500 Ang= 2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.599669955540E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9999 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 -0.003275842 -0.000082074 0.000058494 2 6 0.000945420 -0.007873150 0.006331073 3 6 -0.002147479 0.005332729 0.003477482 4 6 -0.001071667 -0.001175484 0.000888111 5 1 -0.000102540 0.000298473 -0.000125843 6 1 -0.000159658 0.000489366 -0.000045372 7 1 0.000465626 -0.000480494 -0.000178498 8 1 -0.000088722 -0.000051474 -0.000164700 9 6 0.002116694 0.005282604 -0.006677713 10 1 0.000649994 0.000424982 0.001116759 11 1 0.000238530 0.001137839 -0.000595921 12 6 0.002347569 -0.001234462 -0.003741966 13 1 0.000434979 -0.000423781 -0.000021236 14 1 -0.000307015 -0.001037478 -0.000070820 15 1 -0.000978878 0.000080197 0.000146405 16 1 0.000263504 -0.000992058 0.000299685 17 6 0.004009496 -0.003754546 -0.001114984 18 1 0.000727591 -0.000106449 0.000109883 19 6 -0.000848868 0.005663710 -0.000759308 20 1 0.000078131 0.000372700 0.000244928 21 6 -0.002404731 -0.000447230 0.000570041 22 6 -0.001444004 -0.001974324 0.000918322 23 8 0.000276974 0.000398864 -0.001162711 24 8 0.000283650 -0.000164958 0.000245286 25 8 -0.000008755 0.000316500 0.000252601 ------------------------------------------------------------------- Cartesian Forces: Max 0.007873150 RMS 0.002156893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008568796 RMS 0.001019605 Search for a saddle point. Step number 71 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 56 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00951 0.00038 0.00131 0.00178 0.00506 Eigenvalues --- 0.00584 0.01019 0.01172 0.01246 0.01835 Eigenvalues --- 0.01967 0.02621 0.02837 0.03034 0.03278 Eigenvalues --- 0.03540 0.03618 0.03660 0.03740 0.03849 Eigenvalues --- 0.03901 0.04110 0.04146 0.04355 0.04793 Eigenvalues --- 0.05093 0.05184 0.05510 0.05622 0.06344 Eigenvalues --- 0.06868 0.06974 0.07235 0.08112 0.08251 Eigenvalues --- 0.09098 0.09386 0.10984 0.11673 0.14424 Eigenvalues --- 0.17304 0.18884 0.21694 0.27314 0.31179 Eigenvalues --- 0.31435 0.32127 0.32203 0.32302 0.32594 Eigenvalues --- 0.32746 0.33525 0.33687 0.33779 0.34390 Eigenvalues --- 0.34478 0.36761 0.40598 0.40990 0.41265 Eigenvalues --- 0.45192 0.47669 0.54721 0.57398 0.64724 Eigenvalues --- 1.07608 1.13778 1.43073 1.45487 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 -0.53537 -0.53348 0.18763 0.17654 -0.17364 D40 D49 D23 D5 A12 1 -0.16900 0.16621 -0.16571 0.15730 0.15576 RFO step: Lambda0=1.503817168D-04 Lambda=-1.64425135D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06273249 RMS(Int)= 0.00171723 Iteration 2 RMS(Cart)= 0.00218481 RMS(Int)= 0.00046075 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00046075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72361 0.00334 0.00000 0.00199 0.00182 2.72543 R2 2.99696 0.00059 0.00000 0.00211 0.00183 2.99879 R3 2.12666 -0.00003 0.00000 -0.00063 -0.00063 2.12603 R4 2.11549 -0.00016 0.00000 -0.00034 -0.00034 2.11515 R5 2.70868 0.00857 0.00000 0.01723 0.01699 2.72567 R6 2.06763 0.00085 0.00000 0.00081 0.00081 2.06844 R7 5.01866 0.00007 0.00000 0.08084 0.08090 5.09956 R8 2.71985 0.00231 0.00000 0.00131 0.00123 2.72108 R9 2.72265 0.00507 0.00000 0.00684 0.00690 2.72955 R10 2.07261 0.00010 0.00000 -0.00203 -0.00203 2.07058 R11 4.92292 0.00038 0.00000 0.09049 0.09067 5.01359 R12 2.12573 -0.00009 0.00000 0.00070 0.00070 2.12643 R13 2.11497 -0.00009 0.00000 -0.00108 -0.00108 2.11388 R14 2.11196 0.00036 0.00000 0.00163 0.00163 2.11359 R15 2.12870 0.00002 0.00000 -0.00224 -0.00224 2.12646 R16 2.98491 -0.00097 0.00000 0.00484 0.00467 2.98958 R17 2.12006 0.00014 0.00000 -0.00024 -0.00024 2.11982 R18 2.12685 -0.00014 0.00000 -0.00142 -0.00142 2.12544 R19 2.05988 -0.00069 0.00000 -0.00077 -0.00077 2.05911 R20 2.58075 -0.00420 0.00000 -0.01331 -0.01283 2.56792 R21 2.82421 -0.00200 0.00000 -0.00610 -0.00610 2.81812 R22 2.05882 -0.00030 0.00000 0.00035 0.00035 2.05918 R23 2.82093 -0.00183 0.00000 -0.00475 -0.00475 2.81618 R24 2.66389 0.00003 0.00000 0.00211 0.00211 2.66600 R25 2.30286 0.00030 0.00000 -0.00003 -0.00003 2.30283 R26 2.66282 -0.00028 0.00000 0.00155 0.00155 2.66437 R27 2.30348 0.00029 0.00000 -0.00012 -0.00012 2.30336 A1 1.94648 0.00020 0.00000 0.01036 0.00948 1.95595 A2 1.93695 0.00020 0.00000 -0.00063 -0.00035 1.93659 A3 1.95807 0.00006 0.00000 -0.00248 -0.00224 1.95583 A4 1.81449 0.00003 0.00000 -0.00467 -0.00423 1.81026 A5 1.92452 -0.00061 0.00000 -0.00783 -0.00770 1.91682 A6 1.87692 0.00012 0.00000 0.00490 0.00474 1.88166 A7 2.05896 -0.00071 0.00000 -0.00072 0.00017 2.05913 A8 2.12760 0.00063 0.00000 -0.00328 -0.00308 2.12452 A9 1.58907 0.00067 0.00000 0.05769 0.05756 1.64663 A10 2.09610 0.00006 0.00000 0.00313 0.00167 2.09777 A11 2.03630 -0.00173 0.00000 -0.06966 -0.06996 1.96634 A12 1.07651 0.00083 0.00000 -0.02106 -0.01994 1.05657 A13 2.09098 -0.00036 0.00000 -0.01241 -0.01165 2.07934 A14 2.11784 0.00017 0.00000 -0.00172 -0.00133 2.11651 A15 1.67088 0.00035 0.00000 0.05467 0.05438 1.72526 A16 2.07432 0.00019 0.00000 0.01396 0.01264 2.08696 A17 1.90324 -0.00107 0.00000 -0.04201 -0.04243 1.86082 A18 1.12621 0.00073 0.00000 -0.02986 -0.02863 1.09758 A19 1.94667 0.00079 0.00000 0.01209 0.01104 1.95771 A20 1.82654 -0.00016 0.00000 -0.01166 -0.01104 1.81550 A21 1.90229 -0.00063 0.00000 0.00024 0.00028 1.90257 A22 1.93596 -0.00034 0.00000 -0.00641 -0.00617 1.92978 A23 1.96068 0.00007 0.00000 0.00125 0.00158 1.96225 A24 1.88594 0.00023 0.00000 0.00348 0.00331 1.88924 A25 1.98552 -0.00005 0.00000 -0.01735 -0.01645 1.96907 A26 1.91808 0.00073 0.00000 0.00835 0.00862 1.92670 A27 1.92862 -0.00025 0.00000 0.01826 0.01626 1.94488 A28 1.88462 0.00023 0.00000 0.00794 0.00763 1.89225 A29 1.90486 0.00002 0.00000 -0.00346 -0.00306 1.90180 A30 1.83565 -0.00071 0.00000 -0.01375 -0.01289 1.82275 A31 1.95406 0.00067 0.00000 0.00975 0.00845 1.96251 A32 1.93766 -0.00034 0.00000 0.00124 0.00142 1.93908 A33 1.94483 0.00051 0.00000 -0.00151 -0.00091 1.94392 A34 1.93376 -0.00045 0.00000 -0.01260 -0.01231 1.92145 A35 1.81774 -0.00081 0.00000 -0.00752 -0.00698 1.81076 A36 1.87081 0.00039 0.00000 0.01005 0.00980 1.88060 A37 1.39125 -0.00014 0.00000 0.00212 0.00254 1.39379 A38 1.84534 0.00105 0.00000 -0.00221 -0.00297 1.84238 A39 1.59088 -0.00073 0.00000 -0.01227 -0.01205 1.57884 A40 2.25875 -0.00052 0.00000 -0.00188 -0.00184 2.25691 A41 2.14110 -0.00018 0.00000 0.00008 0.00008 2.14118 A42 1.87868 0.00067 0.00000 0.00295 0.00286 1.88154 A43 1.78919 0.00085 0.00000 0.00986 0.00891 1.79810 A44 1.35939 -0.00014 0.00000 0.01789 0.01823 1.37762 A45 1.69751 -0.00071 0.00000 -0.05011 -0.04959 1.64792 A46 2.26145 -0.00035 0.00000 -0.00094 -0.00109 2.26036 A47 1.88139 0.00052 0.00000 0.00252 0.00243 1.88383 A48 2.13478 -0.00019 0.00000 0.00029 0.00038 2.13516 A49 1.89273 0.00001 0.00000 -0.00108 -0.00109 1.89164 A50 2.35352 -0.00001 0.00000 0.00146 0.00146 2.35498 A51 2.03692 0.00000 0.00000 -0.00037 -0.00036 2.03656 A52 1.89327 0.00007 0.00000 -0.00064 -0.00065 1.89262 A53 2.35347 -0.00011 0.00000 0.00066 0.00066 2.35414 A54 2.03642 0.00004 0.00000 0.00000 0.00000 2.03643 A55 1.87821 -0.00125 0.00000 -0.00309 -0.00311 1.87509 D1 -0.69963 0.00033 0.00000 -0.00322 -0.00348 -0.70311 D2 2.40710 -0.00026 0.00000 -0.03204 -0.03242 2.37468 D3 1.41572 -0.00153 0.00000 -0.04943 -0.04973 1.36599 D4 1.31458 0.00061 0.00000 -0.00305 -0.00313 1.31146 D5 -1.86186 0.00002 0.00000 -0.03187 -0.03207 -1.89393 D6 -2.85325 -0.00125 0.00000 -0.04926 -0.04938 -2.90263 D7 -2.86846 0.00095 0.00000 0.00108 0.00115 -2.86730 D8 0.23828 0.00036 0.00000 -0.02774 -0.02779 0.21049 D9 -0.75311 -0.00092 0.00000 -0.04513 -0.04510 -0.79821 D10 -0.23735 0.00040 0.00000 0.03699 0.03711 -0.20024 D11 1.85704 0.00032 0.00000 0.02865 0.02878 1.88582 D12 -2.41217 0.00021 0.00000 0.02687 0.02716 -2.38501 D13 -2.32558 0.00005 0.00000 0.03523 0.03522 -2.29035 D14 -0.23119 -0.00003 0.00000 0.02689 0.02689 -0.20429 D15 1.78279 -0.00014 0.00000 0.02511 0.02527 1.80806 D16 1.95023 0.00016 0.00000 0.03551 0.03536 1.98559 D17 -2.23857 0.00008 0.00000 0.02717 0.02703 -2.21154 D18 -0.22460 -0.00002 0.00000 0.02539 0.02540 -0.19919 D19 -3.11885 -0.00087 0.00000 -0.06337 -0.06360 3.10074 D20 -1.00348 -0.00008 0.00000 -0.05895 -0.05886 -1.06234 D21 1.01464 -0.00066 0.00000 -0.06014 -0.05985 0.95479 D22 0.05695 -0.00030 0.00000 -0.03496 -0.03502 0.02193 D23 2.17232 0.00049 0.00000 -0.03053 -0.03028 2.14204 D24 -2.09275 -0.00010 0.00000 -0.03172 -0.03127 -2.12402 D25 1.29941 -0.00004 0.00000 -0.08999 -0.08971 1.20970 D26 -2.86841 0.00075 0.00000 -0.08556 -0.08497 -2.95338 D27 -0.85029 0.00016 0.00000 -0.08675 -0.08596 -0.93625 D28 -1.06263 0.00074 0.00000 -0.01081 -0.01061 -1.07324 D29 1.17661 0.00028 0.00000 -0.01072 -0.01015 1.16646 D30 -2.98446 0.00021 0.00000 -0.00140 -0.00106 -2.98552 D31 1.07164 -0.00028 0.00000 -0.00033 -0.00173 1.06991 D32 -2.97230 -0.00073 0.00000 -0.00023 -0.00127 -2.97358 D33 -0.85020 -0.00080 0.00000 0.00908 0.00782 -0.84238 D34 3.01798 0.00073 0.00000 0.02303 0.02342 3.04141 D35 -1.02596 0.00027 0.00000 0.02312 0.02388 -1.00208 D36 1.09615 0.00021 0.00000 0.03244 0.03297 1.12912 D37 0.88933 0.00004 0.00000 -0.01276 -0.01270 0.87663 D38 -1.13932 -0.00004 0.00000 -0.00177 -0.00190 -1.14122 D39 3.03108 -0.00014 0.00000 -0.00256 -0.00286 3.02822 D40 -2.24177 0.00019 0.00000 0.00635 0.00666 -2.23510 D41 2.01277 0.00011 0.00000 0.01734 0.01746 2.03023 D42 -0.10002 0.00001 0.00000 0.01655 0.01650 -0.08352 D43 -1.13208 0.00124 0.00000 0.00570 0.00652 -1.12556 D44 3.12245 0.00117 0.00000 0.01669 0.01732 3.13977 D45 1.00966 0.00106 0.00000 0.01591 0.01636 1.02602 D46 -0.57829 0.00020 0.00000 -0.04774 -0.04785 -0.62614 D47 -2.74957 0.00054 0.00000 -0.03942 -0.03907 -2.78864 D48 1.44966 -0.00006 0.00000 -0.05192 -0.05181 1.39785 D49 2.55307 0.00005 0.00000 -0.06646 -0.06696 2.48611 D50 0.38179 0.00040 0.00000 -0.05814 -0.05818 0.32361 D51 -1.70217 -0.00020 0.00000 -0.07065 -0.07092 -1.77309 D52 1.31781 -0.00033 0.00000 -0.01495 -0.01539 1.30242 D53 -0.85347 0.00001 0.00000 -0.00663 -0.00661 -0.86008 D54 -2.93743 -0.00059 0.00000 -0.01914 -0.01935 -2.95678 D55 -0.99198 -0.00028 0.00000 -0.06148 -0.06154 -1.05352 D56 1.24670 -0.00086 0.00000 -0.06295 -0.06289 1.18381 D57 -3.13937 -0.00025 0.00000 -0.06385 -0.06385 3.07996 D58 3.12222 0.00033 0.00000 -0.05922 -0.05860 3.06362 D59 -0.92229 -0.00025 0.00000 -0.06069 -0.05994 -0.98223 D60 0.97482 0.00036 0.00000 -0.06159 -0.06090 0.91392 D61 1.13887 -0.00040 0.00000 -0.08533 -0.08594 1.05293 D62 -2.90564 -0.00098 0.00000 -0.08680 -0.08728 -2.99292 D63 -1.00852 -0.00037 0.00000 -0.08771 -0.08824 -1.09677 D64 -0.35227 0.00051 0.00000 0.07861 0.07921 -0.27306 D65 1.82118 0.00022 0.00000 0.07797 0.07801 1.89919 D66 -2.45583 0.00003 0.00000 0.07989 0.08015 -2.37568 D67 -2.54811 0.00073 0.00000 0.09046 0.09108 -2.45703 D68 -0.37466 0.00045 0.00000 0.08983 0.08989 -0.28478 D69 1.63151 0.00026 0.00000 0.09174 0.09203 1.72354 D70 1.71679 0.00083 0.00000 0.08997 0.09026 1.80705 D71 -2.39295 0.00055 0.00000 0.08933 0.08907 -2.30388 D72 -0.38677 0.00036 0.00000 0.09125 0.09121 -0.29556 D73 -0.10436 -0.00005 0.00000 0.03733 0.03711 -0.06725 D74 -1.57958 -0.00051 0.00000 0.00614 0.00624 -1.57334 D75 1.67514 -0.00035 0.00000 -0.01290 -0.01295 1.66220 D76 1.45778 0.00048 0.00000 0.03781 0.03753 1.49531 D77 -0.01744 0.00003 0.00000 0.00663 0.00666 -0.01078 D78 -3.04590 0.00018 0.00000 -0.01242 -0.01253 -3.05843 D79 -1.78686 0.00016 0.00000 0.05062 0.05046 -1.73640 D80 3.02111 -0.00030 0.00000 0.01944 0.01959 3.04070 D81 -0.00735 -0.00014 0.00000 0.00039 0.00040 -0.00695 D82 -1.87719 -0.00049 0.00000 0.01810 0.01876 -1.85843 D83 1.25773 -0.00052 0.00000 0.02121 0.02175 1.27947 D84 3.03586 0.00013 0.00000 0.02356 0.02360 3.05945 D85 -0.11241 0.00009 0.00000 0.02666 0.02658 -0.08583 D86 -0.01119 0.00046 0.00000 0.01196 0.01187 0.00068 D87 3.12373 0.00042 0.00000 0.01507 0.01486 3.13859 D88 1.86806 0.00054 0.00000 -0.02000 -0.02055 1.84751 D89 -1.26784 0.00047 0.00000 -0.02331 -0.02376 -1.29160 D90 0.02358 -0.00023 0.00000 -0.01264 -0.01256 0.01102 D91 -3.11233 -0.00030 0.00000 -0.01595 -0.01576 -3.12810 D92 -3.01487 -0.00006 0.00000 -0.02989 -0.02995 -3.04481 D93 0.13241 -0.00014 0.00000 -0.03320 -0.03315 0.09926 D94 -0.03025 0.00054 0.00000 0.02006 0.01986 -0.01039 D95 3.10684 0.00060 0.00000 0.02269 0.02241 3.12924 D96 0.02582 -0.00062 0.00000 -0.01980 -0.01960 0.00623 D97 -3.11048 -0.00059 0.00000 -0.02227 -0.02197 -3.13244 Item Value Threshold Converged? Maximum Force 0.008569 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.305792 0.001800 NO RMS Displacement 0.062850 0.001200 NO Predicted change in Energy=-9.305987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.996304 -2.271973 -2.763714 2 6 0 3.408989 -2.356585 -3.041587 3 6 0 2.498476 0.169330 -3.086092 4 6 0 1.440141 -0.796940 -2.945893 5 1 0 1.403340 -2.874330 -3.506198 6 1 0 1.745988 -2.648292 -1.739734 7 1 0 0.827003 -0.851177 -3.887871 8 1 0 0.754408 -0.558407 -2.094904 9 6 0 3.925059 -1.604761 -4.159103 10 1 0 5.033922 -1.699427 -4.270585 11 1 0 3.441218 -1.943909 -5.116766 12 6 0 3.548453 -0.072236 -4.048135 13 1 0 4.462294 0.532805 -3.809032 14 1 0 3.220692 0.198559 -5.089417 15 1 0 2.535747 1.066984 -2.458876 16 1 0 4.089636 -2.921335 -2.396711 17 6 0 3.598251 -0.078494 -0.684449 18 1 0 2.593838 0.237317 -0.403870 19 6 0 4.147873 -1.321059 -0.661667 20 1 0 3.707956 -2.268085 -0.350228 21 6 0 5.585470 -1.193851 -1.033144 22 6 0 4.669913 0.887272 -1.062287 23 8 0 5.867048 0.169572 -1.261435 24 8 0 6.510313 -1.974750 -1.174093 25 8 0 4.721196 2.093800 -1.227649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442238 0.000000 3 C 2.513178 2.685379 0.000000 4 C 1.586892 2.513565 1.439933 0.000000 5 H 1.125044 2.122864 3.261852 2.151940 0.000000 6 H 1.119290 2.132015 3.212151 2.230665 1.813532 7 H 2.156305 3.106300 2.116153 1.125257 2.137986 8 H 2.219442 3.343120 2.133969 1.118619 2.788613 9 C 2.472322 1.442363 2.516723 2.880846 2.897786 10 H 3.438835 2.140724 3.365080 3.935041 3.891762 11 H 2.780694 2.116060 3.078666 3.167418 2.759087 12 C 2.982909 2.500168 1.444415 2.486989 3.570286 13 H 3.878218 3.169700 2.123992 3.412717 4.588843 14 H 3.607152 3.279912 2.129733 2.959067 3.905381 15 H 3.395962 3.580912 1.095706 2.216247 4.232398 16 H 2.222251 1.094571 3.543902 3.440127 2.906778 17 C 3.420661 3.283537 2.653075 3.207449 4.538348 18 H 3.496062 3.788185 2.684777 2.977009 4.552371 19 C 3.154693 2.698571 3.289317 3.581089 4.246937 20 H 2.958831 2.709359 3.858599 3.747629 3.954610 21 C 4.127873 3.181645 3.949986 4.582564 5.141033 22 C 4.474803 4.003769 3.053909 4.100727 5.549131 23 O 4.816704 3.948729 3.831012 4.834154 5.850555 24 O 4.794947 3.640267 4.934335 5.498468 5.685872 25 O 5.370707 4.981785 3.478200 4.698303 6.393924 6 7 8 9 10 6 H 0.000000 7 H 2.947651 0.000000 8 H 2.340299 1.818162 0.000000 9 C 3.419161 3.199907 3.925405 0.000000 10 H 4.256297 4.308615 4.934546 1.118466 0.000000 11 H 3.843737 3.088425 4.274367 1.125274 1.820027 12 C 3.900470 2.835264 3.443568 1.582017 2.214464 13 H 4.666872 3.890625 4.228167 2.231672 2.350031 14 H 4.636776 2.876701 3.952551 2.147924 2.749661 15 H 3.865768 2.939587 2.438757 3.458205 4.144418 16 H 2.449256 4.141724 4.098568 2.206010 2.428197 17 C 3.338917 4.305666 3.210473 3.809136 4.189146 18 H 3.290916 4.055217 2.622265 4.389439 4.965528 19 C 2.948361 4.653747 3.761836 3.515991 3.735309 20 H 2.434051 4.777283 3.832798 3.872295 4.177411 21 C 4.166089 5.559667 4.987012 3.563345 3.322775 22 C 4.637724 5.076818 4.299704 4.044169 4.137232 23 O 5.015204 5.774266 5.231033 3.913574 3.638989 24 O 4.844833 6.397423 5.998697 3.966197 3.441482 25 O 5.621524 5.560072 4.849921 4.786085 4.872969 11 12 13 14 15 11 H 0.000000 12 C 2.157923 0.000000 13 H 2.981087 1.121762 0.000000 14 H 2.153961 1.124733 1.814575 0.000000 15 H 4.117006 2.202077 2.412437 2.853605 0.000000 16 H 2.962180 3.337281 3.750281 4.211824 4.280785 17 C 4.811431 3.364061 3.298981 4.429791 2.364239 18 H 5.261862 3.779918 3.895326 4.727451 2.216928 19 C 4.553594 3.658829 3.666276 4.772198 3.395830 20 H 4.784990 4.303686 4.514127 5.364855 4.116206 21 C 4.672941 3.807576 3.456648 4.897380 4.055231 22 C 5.095496 3.330708 2.777294 4.335013 2.556838 23 O 5.021457 3.633188 2.931812 4.653760 3.651956 24 O 4.996496 4.544480 4.174341 5.556496 5.167203 25 O 5.750363 3.744620 3.027751 4.555952 2.710435 16 17 18 19 20 16 H 0.000000 17 C 3.354853 0.000000 18 H 4.023171 1.089636 0.000000 19 C 2.361070 1.358886 2.215856 0.000000 20 H 2.181859 2.217667 2.742476 1.089670 0.000000 21 C 2.661021 2.305353 3.375514 1.490256 2.268351 22 C 4.077118 1.491283 2.272892 2.304289 3.374710 23 O 3.741891 2.354122 3.384363 2.353139 3.381442 24 O 2.872368 3.509365 4.563470 2.504200 2.935644 25 O 5.188173 2.504981 2.941222 3.508602 4.563174 21 22 23 24 25 21 C 0.000000 22 C 2.273801 0.000000 23 O 1.410789 1.409924 0.000000 24 O 1.218607 3.404518 2.240432 0.000000 25 O 3.404916 1.218886 2.239815 4.444874 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.346668 0.718393 -0.893942 2 6 0 -1.475087 1.346262 0.068439 3 6 0 -1.373086 -1.334880 0.179496 4 6 0 -2.395790 -0.857584 -0.714746 5 1 0 -3.414142 1.037997 -0.738775 6 1 0 -2.062869 0.972113 -1.946508 7 1 0 -3.417887 -1.051465 -0.285873 8 1 0 -2.341287 -1.340712 -1.722182 9 6 0 -1.493180 0.850077 1.422649 10 1 0 -0.756437 1.369436 2.084799 11 1 0 -2.518813 0.968896 1.870089 12 6 0 -1.219630 -0.707348 1.471389 13 1 0 -0.201816 -0.906624 1.898816 14 1 0 -1.980837 -1.089593 2.205881 15 1 0 -0.694271 -2.143780 -0.112847 16 1 0 -0.772852 2.134954 -0.219513 17 6 0 0.761337 -0.665952 -1.247243 18 1 0 0.271705 -1.347342 -1.942422 19 6 0 0.787957 0.692673 -1.248274 20 1 0 0.334267 1.394415 -1.947633 21 6 0 1.692054 1.134792 -0.149182 22 6 0 1.656419 -1.138727 -0.152147 23 8 0 2.208717 -0.011717 0.490272 24 8 0 2.053525 2.214006 0.286295 25 8 0 1.986420 -2.230354 0.278125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1537541 0.7170771 0.5888760 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2970729632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.007996 -0.007644 0.002690 Ang= -1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.676662948661E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 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 0.000404323 -0.000491610 0.000452849 2 6 -0.000324999 0.001116410 -0.001123521 3 6 0.000257691 -0.000679922 -0.000585930 4 6 0.000038887 0.000649482 -0.000235442 5 1 -0.000026459 0.000008197 0.000029255 6 1 0.000099697 -0.000047399 0.000054573 7 1 -0.000023506 0.000023056 -0.000001560 8 1 0.000013173 -0.000018350 0.000014654 9 6 -0.000372530 0.000066643 0.000754792 10 1 -0.000018758 0.000201324 0.000222688 11 1 0.000318158 -0.000252987 -0.000026906 12 6 0.000028665 -0.000288992 0.000536976 13 1 0.000004390 0.000149893 -0.000205392 14 1 -0.000257123 -0.000098364 0.000081530 15 1 -0.000048277 -0.000177870 0.000228118 16 1 -0.000111001 -0.000172010 -0.000025935 17 6 -0.000913829 -0.000172263 0.000479425 18 1 0.000020396 0.000280611 -0.000078259 19 6 -0.000871992 -0.000960503 0.000387207 20 1 -0.000157115 -0.000036248 -0.000239413 21 6 0.001094141 0.000027820 -0.000258494 22 6 0.000743371 0.000838932 -0.000408656 23 8 0.000018182 0.000006500 -0.000177966 24 8 0.000063880 -0.000014938 0.000080631 25 8 0.000020635 0.000042587 0.000044780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123521 RMS 0.000400715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001167616 RMS 0.000184634 Search for a saddle point. Step number 72 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 42 56 57 63 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01122 0.00020 0.00158 0.00248 0.00558 Eigenvalues --- 0.00597 0.01024 0.01206 0.01248 0.01823 Eigenvalues --- 0.01966 0.02620 0.02827 0.03041 0.03250 Eigenvalues --- 0.03537 0.03618 0.03661 0.03738 0.03850 Eigenvalues --- 0.03901 0.04089 0.04144 0.04353 0.04786 Eigenvalues --- 0.05091 0.05178 0.05503 0.05603 0.06357 Eigenvalues --- 0.06868 0.06972 0.07233 0.08109 0.08247 Eigenvalues --- 0.09134 0.09444 0.11034 0.11718 0.14489 Eigenvalues --- 0.17371 0.18882 0.21683 0.27285 0.31222 Eigenvalues --- 0.31479 0.32139 0.32204 0.32303 0.32594 Eigenvalues --- 0.32746 0.33529 0.33685 0.33789 0.34404 Eigenvalues --- 0.34482 0.36840 0.40699 0.41058 0.41343 Eigenvalues --- 0.45318 0.47737 0.54799 0.57498 0.64773 Eigenvalues --- 1.07615 1.13692 1.43070 1.45448 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 -0.53737 -0.52406 0.19589 0.18115 -0.18077 D40 D49 D50 D23 D5 1 -0.17666 0.17355 0.16328 -0.15999 0.15709 RFO step: Lambda0=3.578318802D-07 Lambda=-3.35390889D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06012214 RMS(Int)= 0.00210370 Iteration 2 RMS(Cart)= 0.00259948 RMS(Int)= 0.00049553 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00049552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72543 -0.00032 0.00000 -0.00194 -0.00207 2.72337 R2 2.99879 0.00030 0.00000 0.00000 -0.00021 2.99859 R3 2.12603 -0.00001 0.00000 0.00026 0.00026 2.12629 R4 2.11515 0.00004 0.00000 -0.00003 -0.00003 2.11512 R5 2.72567 -0.00089 0.00000 -0.00382 -0.00363 2.72204 R6 2.06844 0.00000 0.00000 0.00191 0.00191 2.07035 R7 5.09956 -0.00018 0.00000 -0.04778 -0.04776 5.05180 R8 2.72108 -0.00036 0.00000 0.00012 0.00011 2.72119 R9 2.72955 -0.00058 0.00000 -0.00539 -0.00539 2.72416 R10 2.07058 -0.00002 0.00000 0.00016 0.00016 2.07075 R11 5.01359 -0.00010 0.00000 0.00729 0.00725 5.02084 R12 2.12643 0.00001 0.00000 -0.00032 -0.00032 2.12611 R13 2.11388 0.00000 0.00000 0.00038 0.00038 2.11427 R14 2.11359 -0.00006 0.00000 0.00143 0.00143 2.11503 R15 2.12646 -0.00004 0.00000 0.00021 0.00021 2.12667 R16 2.98958 -0.00045 0.00000 -0.00118 -0.00098 2.98860 R17 2.11982 0.00004 0.00000 -0.00162 -0.00162 2.11820 R18 2.12544 -0.00002 0.00000 0.00088 0.00088 2.12632 R19 2.05911 0.00004 0.00000 0.00029 0.00029 2.05940 R20 2.56792 0.00050 0.00000 0.00110 0.00124 2.56916 R21 2.81812 0.00117 0.00000 0.00087 0.00092 2.81903 R22 2.05918 0.00003 0.00000 0.00003 0.00003 2.05920 R23 2.81618 0.00115 0.00000 0.00294 0.00300 2.81917 R24 2.66600 0.00019 0.00000 -0.00042 -0.00055 2.66545 R25 2.30283 0.00005 0.00000 0.00010 0.00010 2.30293 R26 2.66437 0.00017 0.00000 0.00045 0.00032 2.66469 R27 2.30336 0.00004 0.00000 -0.00021 -0.00021 2.30315 A1 1.95595 -0.00019 0.00000 0.00320 0.00172 1.95767 A2 1.93659 0.00006 0.00000 -0.00161 -0.00128 1.93531 A3 1.95583 -0.00001 0.00000 -0.00136 -0.00090 1.95493 A4 1.81026 -0.00004 0.00000 0.00030 0.00079 1.81105 A5 1.91682 0.00021 0.00000 -0.00147 -0.00100 1.91582 A6 1.88166 -0.00002 0.00000 0.00099 0.00077 1.88243 A7 2.05913 0.00024 0.00000 0.01698 0.01631 2.07544 A8 2.12452 -0.00023 0.00000 -0.00887 -0.00887 2.11565 A9 1.64663 -0.00005 0.00000 0.00368 0.00416 1.65080 A10 2.09777 -0.00002 0.00000 -0.00689 -0.00646 2.09131 A11 1.96634 -0.00002 0.00000 -0.01090 -0.01150 1.95484 A12 1.05657 -0.00008 0.00000 0.01702 0.01721 1.07377 A13 2.07934 0.00011 0.00000 0.00247 0.00185 2.08119 A14 2.11651 -0.00009 0.00000 -0.00188 -0.00199 2.11451 A15 1.72526 0.00005 0.00000 -0.02165 -0.02116 1.70411 A16 2.08696 -0.00002 0.00000 -0.00069 0.00002 2.08698 A17 1.86082 -0.00001 0.00000 0.03522 0.03456 1.89537 A18 1.09758 -0.00013 0.00000 -0.01744 -0.01717 1.08041 A19 1.95771 -0.00011 0.00000 0.00082 -0.00052 1.95719 A20 1.81550 -0.00002 0.00000 0.00140 0.00173 1.81723 A21 1.90257 0.00009 0.00000 0.00062 0.00115 1.90372 A22 1.92978 0.00006 0.00000 0.00138 0.00171 1.93149 A23 1.96225 0.00000 0.00000 -0.00280 -0.00242 1.95983 A24 1.88924 -0.00002 0.00000 -0.00116 -0.00136 1.88788 A25 1.96907 0.00003 0.00000 -0.00650 -0.00577 1.96330 A26 1.92670 -0.00013 0.00000 -0.00124 -0.00059 1.92611 A27 1.94488 0.00010 0.00000 0.01239 0.00963 1.95451 A28 1.89225 -0.00001 0.00000 -0.00530 -0.00573 1.88652 A29 1.90180 -0.00010 0.00000 -0.00005 0.00110 1.90290 A30 1.82275 0.00010 0.00000 0.00088 0.00149 1.82424 A31 1.96251 0.00003 0.00000 0.00310 0.00008 1.96259 A32 1.93908 0.00001 0.00000 0.00696 0.00792 1.94700 A33 1.94392 -0.00011 0.00000 -0.00992 -0.00924 1.93468 A34 1.92145 0.00004 0.00000 -0.00580 -0.00480 1.91665 A35 1.81076 0.00002 0.00000 0.00293 0.00385 1.81460 A36 1.88060 0.00002 0.00000 0.00221 0.00178 1.88238 A37 1.39379 0.00002 0.00000 -0.00920 -0.00879 1.38500 A38 1.84238 -0.00020 0.00000 -0.01383 -0.01466 1.82771 A39 1.57884 0.00009 0.00000 0.02628 0.02664 1.60547 A40 2.25691 0.00013 0.00000 0.00383 0.00402 2.26093 A41 2.14118 -0.00005 0.00000 -0.00527 -0.00534 2.13584 A42 1.88154 -0.00007 0.00000 0.00131 0.00121 1.88274 A43 1.79810 -0.00003 0.00000 0.01609 0.01535 1.81345 A44 1.37762 -0.00002 0.00000 0.00188 0.00224 1.37986 A45 1.64792 0.00004 0.00000 -0.01540 -0.01511 1.63281 A46 2.26036 0.00007 0.00000 -0.00083 -0.00059 2.25977 A47 1.88383 -0.00014 0.00000 -0.00173 -0.00184 1.88199 A48 2.13516 0.00007 0.00000 0.00222 0.00210 2.13726 A49 1.89164 0.00001 0.00000 0.00050 0.00062 1.89226 A50 2.35498 0.00000 0.00000 -0.00083 -0.00089 2.35409 A51 2.03656 -0.00002 0.00000 0.00033 0.00027 2.03683 A52 1.89262 -0.00003 0.00000 -0.00066 -0.00055 1.89207 A53 2.35414 0.00003 0.00000 -0.00016 -0.00022 2.35391 A54 2.03643 0.00001 0.00000 0.00082 0.00077 2.03719 A55 1.87509 0.00023 0.00000 0.00064 0.00056 1.87566 D1 -0.70311 0.00014 0.00000 -0.03619 -0.03593 -0.73904 D2 2.37468 0.00011 0.00000 -0.01462 -0.01471 2.35997 D3 1.36599 0.00018 0.00000 -0.04044 -0.04076 1.32522 D4 1.31146 0.00001 0.00000 -0.03486 -0.03470 1.27676 D5 -1.89393 -0.00002 0.00000 -0.01329 -0.01348 -1.90742 D6 -2.90263 0.00005 0.00000 -0.03911 -0.03953 -2.94216 D7 -2.86730 0.00002 0.00000 -0.03564 -0.03522 -2.90253 D8 0.21049 0.00000 0.00000 -0.01407 -0.01401 0.19648 D9 -0.79821 0.00006 0.00000 -0.03990 -0.04006 -0.83826 D10 -0.20024 -0.00005 0.00000 0.08311 0.08312 -0.11712 D11 1.88582 -0.00005 0.00000 0.08604 0.08596 1.97178 D12 -2.38501 -0.00004 0.00000 0.08568 0.08577 -2.29924 D13 -2.29035 0.00000 0.00000 0.08321 0.08329 -2.20706 D14 -0.20429 0.00000 0.00000 0.08614 0.08613 -0.11817 D15 1.80806 0.00001 0.00000 0.08578 0.08594 1.89400 D16 1.98559 -0.00005 0.00000 0.08256 0.08244 2.06803 D17 -2.21154 -0.00005 0.00000 0.08549 0.08528 -2.12626 D18 -0.19919 -0.00004 0.00000 0.08513 0.08509 -0.11410 D19 3.10074 -0.00011 0.00000 -0.07301 -0.07357 3.02717 D20 -1.06234 -0.00019 0.00000 -0.08524 -0.08530 -1.14763 D21 0.95479 -0.00008 0.00000 -0.07749 -0.07800 0.87679 D22 0.02193 -0.00008 0.00000 -0.09415 -0.09438 -0.07245 D23 2.14204 -0.00016 0.00000 -0.10638 -0.10610 2.03593 D24 -2.12402 -0.00004 0.00000 -0.09863 -0.09881 -2.22283 D25 1.20970 -0.00018 0.00000 -0.08061 -0.08083 1.12887 D26 -2.95338 -0.00026 0.00000 -0.09284 -0.09255 -3.04593 D27 -0.93625 -0.00015 0.00000 -0.08509 -0.08525 -1.02151 D28 -1.07324 -0.00027 0.00000 -0.04773 -0.04802 -1.12126 D29 1.16646 -0.00020 0.00000 -0.04939 -0.04919 1.11728 D30 -2.98552 -0.00013 0.00000 -0.04437 -0.04433 -3.02985 D31 1.06991 -0.00003 0.00000 -0.03025 -0.03134 1.03857 D32 -2.97358 0.00004 0.00000 -0.03191 -0.03251 -3.00608 D33 -0.84238 0.00011 0.00000 -0.02690 -0.02764 -0.87002 D34 3.04141 -0.00006 0.00000 -0.02990 -0.03029 3.01112 D35 -1.00208 0.00001 0.00000 -0.03156 -0.03146 -1.03354 D36 1.12912 0.00008 0.00000 -0.02654 -0.02660 1.10252 D37 0.87663 -0.00009 0.00000 -0.02524 -0.02570 0.85093 D38 -1.14122 -0.00003 0.00000 -0.02835 -0.02861 -1.16983 D39 3.02822 -0.00005 0.00000 -0.02591 -0.02641 3.00180 D40 -2.23510 -0.00004 0.00000 -0.02121 -0.02139 -2.25649 D41 2.03023 0.00001 0.00000 -0.02432 -0.02431 2.00592 D42 -0.08352 -0.00001 0.00000 -0.02189 -0.02211 -0.10562 D43 -1.12556 -0.00015 0.00000 -0.05450 -0.05418 -1.17974 D44 3.13977 -0.00010 0.00000 -0.05762 -0.05709 3.08267 D45 1.02602 -0.00012 0.00000 -0.05518 -0.05489 0.97113 D46 -0.62614 -0.00003 0.00000 -0.08873 -0.08857 -0.71471 D47 -2.78864 -0.00011 0.00000 -0.08869 -0.08834 -2.87698 D48 1.39785 -0.00006 0.00000 -0.08952 -0.08969 1.30816 D49 2.48611 -0.00008 0.00000 -0.09270 -0.09285 2.39326 D50 0.32361 -0.00016 0.00000 -0.09266 -0.09261 0.23100 D51 -1.77309 -0.00011 0.00000 -0.09350 -0.09396 -1.86704 D52 1.30242 0.00008 0.00000 -0.08982 -0.08972 1.21270 D53 -0.86008 0.00000 0.00000 -0.08978 -0.08948 -0.94956 D54 -2.95678 0.00005 0.00000 -0.09062 -0.09083 -3.04761 D55 -1.05352 -0.00005 0.00000 -0.03566 -0.03607 -1.08959 D56 1.18381 0.00009 0.00000 -0.03353 -0.03337 1.15044 D57 3.07996 0.00003 0.00000 -0.02579 -0.02599 3.05398 D58 3.06362 -0.00019 0.00000 -0.04207 -0.04146 3.02216 D59 -0.98223 -0.00005 0.00000 -0.03993 -0.03876 -1.02099 D60 0.91392 -0.00011 0.00000 -0.03219 -0.03138 0.88254 D61 1.05293 -0.00016 0.00000 -0.02476 -0.02478 1.02815 D62 -2.99292 -0.00002 0.00000 -0.02262 -0.02208 -3.01500 D63 -1.09677 -0.00009 0.00000 -0.01488 -0.01470 -1.11146 D64 -0.27306 0.00006 0.00000 0.13287 0.13286 -0.14020 D65 1.89919 0.00012 0.00000 0.13984 0.13963 2.03882 D66 -2.37568 0.00016 0.00000 0.14135 0.14154 -2.23413 D67 -2.45703 0.00002 0.00000 0.13261 0.13272 -2.32431 D68 -0.28478 0.00008 0.00000 0.13957 0.13949 -0.14529 D69 1.72354 0.00013 0.00000 0.14108 0.14140 1.86495 D70 1.80705 0.00002 0.00000 0.13828 0.13806 1.94512 D71 -2.30388 0.00008 0.00000 0.14525 0.14483 -2.15905 D72 -0.29556 0.00013 0.00000 0.14676 0.14674 -0.14882 D73 -0.06725 0.00008 0.00000 0.04481 0.04484 -0.02241 D74 -1.57334 0.00012 0.00000 0.02943 0.02957 -1.54378 D75 1.66220 0.00007 0.00000 0.03341 0.03340 1.69559 D76 1.49531 -0.00002 0.00000 0.02240 0.02229 1.51760 D77 -0.01078 0.00002 0.00000 0.00703 0.00701 -0.00377 D78 -3.05843 -0.00003 0.00000 0.01100 0.01085 -3.04758 D79 -1.73640 0.00007 0.00000 0.02045 0.02050 -1.71590 D80 3.04070 0.00011 0.00000 0.00508 0.00522 3.04592 D81 -0.00695 0.00007 0.00000 0.00905 0.00905 0.00210 D82 -1.85843 0.00014 0.00000 -0.00308 -0.00253 -1.86096 D83 1.27947 0.00013 0.00000 -0.00386 -0.00341 1.27606 D84 3.05945 0.00005 0.00000 -0.00992 -0.00987 3.04958 D85 -0.08583 0.00004 0.00000 -0.01071 -0.01075 -0.09657 D86 0.00068 -0.00005 0.00000 -0.00867 -0.00879 -0.00811 D87 3.13859 -0.00006 0.00000 -0.00946 -0.00967 3.12892 D88 1.84751 -0.00010 0.00000 0.00478 0.00421 1.85172 D89 -1.29160 -0.00006 0.00000 0.00385 0.00338 -1.28823 D90 0.01102 -0.00006 0.00000 -0.00657 -0.00645 0.00457 D91 -3.12810 -0.00002 0.00000 -0.00750 -0.00729 -3.13538 D92 -3.04481 -0.00010 0.00000 -0.00276 -0.00279 -3.04761 D93 0.09926 -0.00007 0.00000 -0.00369 -0.00363 0.09563 D94 -0.01039 0.00003 0.00000 0.00100 0.00082 -0.00957 D95 3.12924 0.00000 0.00000 0.00174 0.00148 3.13072 D96 0.00623 0.00001 0.00000 0.00442 0.00460 0.01082 D97 -3.13244 0.00002 0.00000 0.00505 0.00530 -3.12714 Item Value Threshold Converged? Maximum Force 0.001168 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.269894 0.001800 NO RMS Displacement 0.059961 0.001200 NO Predicted change in Energy=-2.420535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008898 -2.278346 -2.785229 2 6 0 3.426185 -2.336677 -3.039771 3 6 0 2.485046 0.169682 -3.091947 4 6 0 1.438928 -0.802514 -2.907434 5 1 0 1.437114 -2.851728 -3.566467 6 1 0 1.744543 -2.704602 -1.784628 7 1 0 0.768835 -0.840975 -3.810386 8 1 0 0.805711 -0.579822 -2.012331 9 6 0 3.969515 -1.571929 -4.132849 10 1 0 5.087964 -1.601736 -4.161914 11 1 0 3.583871 -1.963952 -5.114727 12 6 0 3.494744 -0.063877 -4.093977 13 1 0 4.379500 0.609498 -3.951854 14 1 0 3.084685 0.118476 -5.125809 15 1 0 2.543727 1.065450 -2.463522 16 1 0 4.095407 -2.917378 -2.395387 17 6 0 3.604073 -0.056019 -0.692776 18 1 0 2.610373 0.297837 -0.418946 19 6 0 4.111781 -1.316910 -0.665628 20 1 0 3.636239 -2.248792 -0.360889 21 6 0 5.559694 -1.233951 -1.015282 22 6 0 4.709371 0.874719 -1.063475 23 8 0 5.886402 0.119198 -1.242777 24 8 0 6.462241 -2.043444 -1.138801 25 8 0 4.798682 2.077819 -1.236635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441143 0.000000 3 C 2.512695 2.677741 0.000000 4 C 1.586784 2.514033 1.439991 0.000000 5 H 1.125183 2.121105 3.232993 2.152581 0.000000 6 H 1.119276 2.130415 3.243290 2.229805 1.814141 7 H 2.157485 3.145231 2.117300 1.125089 2.132890 8 H 2.220364 3.317989 2.132485 1.118822 2.824104 9 C 2.481758 1.440440 2.514027 2.915050 2.893394 10 H 3.440016 2.135616 3.325347 3.940551 3.904579 11 H 2.829478 2.114056 3.138701 3.289660 2.791741 12 C 2.970595 2.506326 1.441563 2.485930 3.504885 13 H 3.914130 3.228104 2.126461 3.425136 4.559193 14 H 3.518578 3.239746 2.121033 2.911688 3.737398 15 H 3.401545 3.561637 1.095793 2.215159 4.217269 16 H 2.216722 1.095584 3.550831 3.433909 2.905557 17 C 3.444079 3.277412 2.656912 3.185878 4.557389 18 H 3.549336 3.804594 2.679005 2.962369 4.604692 19 C 3.136747 2.673298 3.277689 3.526251 4.233719 20 H 2.920023 2.688541 3.825302 3.661255 3.933880 21 C 4.102636 3.141086 3.966885 4.554897 5.110911 22 C 4.494308 3.983137 3.091827 4.112067 5.555091 23 O 4.812734 3.913206 3.871847 4.837424 5.832847 24 O 4.753752 3.594066 4.952856 5.468240 5.639041 25 O 5.399742 4.962139 3.526483 4.730310 6.405364 6 7 8 9 10 6 H 0.000000 7 H 2.920412 0.000000 8 H 2.334083 1.817295 0.000000 9 C 3.427476 3.298882 3.935801 0.000000 10 H 4.248089 4.399682 4.899256 1.119224 0.000000 11 H 3.875725 3.299516 4.388490 1.125383 1.816961 12 C 3.920424 2.848663 3.439527 1.581499 2.215396 13 H 4.756377 3.893686 4.236532 2.226987 2.331438 14 H 4.574848 2.830909 3.921108 2.150898 2.810934 15 H 3.913167 2.932361 2.435404 3.431514 4.058517 16 H 2.438209 4.168903 4.053764 2.201104 2.415927 17 C 3.415404 4.286516 3.137902 3.776987 4.077510 18 H 3.410189 4.023683 2.562415 4.374513 4.874079 19 C 2.963388 4.614250 3.645135 3.479497 3.641164 20 H 2.411080 4.701381 3.677582 3.846674 4.119948 21 C 4.160539 5.560518 4.901259 3.515981 3.202981 22 C 4.703382 5.100681 4.272538 3.994312 3.984531 23 O 5.042068 5.805518 5.185968 3.858353 3.481448 24 O 4.807379 6.402981 5.907755 3.924326 3.350068 25 O 5.700843 5.602073 4.858866 4.732466 4.709572 11 12 13 14 15 11 H 0.000000 12 C 2.158740 0.000000 13 H 2.933930 1.120905 0.000000 14 H 2.141452 1.125201 1.815439 0.000000 15 H 4.157891 2.199590 2.406884 2.877006 0.000000 16 H 2.926688 3.374682 3.865509 4.206326 4.274959 17 C 4.816042 3.402966 3.415522 4.466765 2.348950 18 H 5.302240 3.797210 3.963380 4.734099 2.184940 19 C 4.526791 3.701946 3.818639 4.796714 3.371476 20 H 4.762651 4.327796 4.649440 5.349077 4.074168 21 C 4.608929 3.887345 3.662597 4.985093 4.059642 22 C 5.073208 3.397090 2.919228 4.440052 2.585831 23 O 4.963181 3.725975 3.138510 4.788273 3.682267 24 O 4.909106 4.632255 4.391945 5.654910 5.174443 25 O 5.731603 3.801516 3.115140 4.680009 2.759522 16 17 18 19 20 16 H 0.000000 17 C 3.365660 0.000000 18 H 4.055768 1.089787 0.000000 19 C 2.356657 1.359540 2.218667 0.000000 20 H 2.190211 2.217980 2.746104 1.089684 0.000000 21 C 2.623500 2.305642 3.376460 1.491841 2.271081 22 C 4.065826 1.491769 2.270242 2.306216 3.376620 23 O 3.709039 2.354194 3.382746 2.354737 3.383539 24 O 2.818629 3.509689 4.564720 2.505275 2.938299 25 O 5.175838 2.505222 2.936945 3.510280 4.564840 21 22 23 24 25 21 C 0.000000 22 C 2.274173 0.000000 23 O 1.410498 1.410094 0.000000 24 O 1.218658 3.404983 2.240407 0.000000 25 O 3.405284 1.218774 2.240395 4.445426 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.340034 0.773236 -0.857399 2 6 0 -1.439349 1.341444 0.113580 3 6 0 -1.405591 -1.335969 0.138444 4 6 0 -2.385269 -0.810865 -0.777018 5 1 0 -3.401646 1.082324 -0.648874 6 1 0 -2.088237 1.092325 -1.900261 7 1 0 -3.426819 -1.037791 -0.417153 8 1 0 -2.272471 -1.232612 -1.807149 9 6 0 -1.430644 0.807773 1.451484 10 1 0 -0.614913 1.244389 2.081254 11 1 0 -2.412988 1.012404 1.961008 12 6 0 -1.300580 -0.768349 1.459384 13 1 0 -0.344419 -1.068213 1.961643 14 1 0 -2.153334 -1.108008 2.110167 15 1 0 -0.719723 -2.135783 -0.162628 16 1 0 -0.739719 2.139128 -0.159409 17 6 0 0.762939 -0.670088 -1.244763 18 1 0 0.283382 -1.357808 -1.940969 19 6 0 0.772254 0.689409 -1.239264 20 1 0 0.304406 1.388202 -1.932242 21 6 0 1.684202 1.135542 -0.146146 22 6 0 1.666060 -1.138545 -0.153757 23 8 0 2.214805 -0.008187 0.486190 24 8 0 2.042169 2.216707 0.287524 25 8 0 2.003345 -2.228531 0.274705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1510939 0.7169810 0.5889537 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1530999301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009264 0.000827 0.002366 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.694200956156E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 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 -0.000246699 -0.000010120 -0.000676517 2 6 0.000585690 -0.001034160 0.001097098 3 6 -0.000451864 0.000817977 0.000916928 4 6 -0.000029309 -0.000095998 0.000161942 5 1 0.000000041 -0.000070831 0.000041848 6 1 -0.000079039 0.000053414 -0.000003394 7 1 -0.000008854 0.000006774 0.000015047 8 1 -0.000095863 0.000069249 -0.000037407 9 6 0.000072863 0.000064880 -0.000557728 10 1 0.000040958 -0.000110306 0.000189562 11 1 0.000017611 0.000189953 -0.000132679 12 6 0.000198000 0.000154777 -0.000713868 13 1 -0.000006921 -0.000077336 -0.000095458 14 1 0.000039151 -0.000016954 -0.000057181 15 1 -0.000159518 0.000153445 -0.000093090 16 1 0.000040750 0.000032871 0.000048054 17 6 -0.000537074 -0.000084515 -0.000010793 18 1 0.000034785 -0.000217311 0.000058294 19 6 -0.000027914 0.000204002 0.000225856 20 1 0.000059512 0.000027900 -0.000088271 21 6 0.000061265 0.000025996 -0.000147680 22 6 0.000440565 -0.000079227 -0.000120283 23 8 -0.000051234 -0.000025856 -0.000102526 24 8 0.000046419 -0.000032690 0.000032135 25 8 0.000056678 0.000054066 0.000050112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097098 RMS 0.000299280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890519 RMS 0.000139411 Search for a saddle point. Step number 73 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 31 32 41 42 43 44 48 57 58 63 65 66 67 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01045 0.00030 0.00165 0.00208 0.00455 Eigenvalues --- 0.00589 0.01016 0.01222 0.01251 0.01790 Eigenvalues --- 0.01945 0.02571 0.02819 0.03006 0.03236 Eigenvalues --- 0.03524 0.03622 0.03664 0.03733 0.03863 Eigenvalues --- 0.03901 0.04069 0.04129 0.04338 0.04799 Eigenvalues --- 0.05083 0.05172 0.05498 0.05604 0.06354 Eigenvalues --- 0.06871 0.06974 0.07236 0.08110 0.08243 Eigenvalues --- 0.09109 0.09468 0.11035 0.11761 0.14571 Eigenvalues --- 0.17458 0.18901 0.21686 0.27326 0.31267 Eigenvalues --- 0.31540 0.32146 0.32204 0.32303 0.32595 Eigenvalues --- 0.32746 0.33536 0.33685 0.33816 0.34414 Eigenvalues --- 0.34485 0.36944 0.40822 0.41141 0.41536 Eigenvalues --- 0.45481 0.47783 0.54825 0.57586 0.64803 Eigenvalues --- 1.07569 1.13473 1.43022 1.45343 Eigenvectors required to have negative eigenvalues: R7 R11 D51 D41 A18 1 -0.53788 -0.53527 0.18519 -0.17708 0.17569 D40 D23 D49 D5 A12 1 -0.17286 -0.16532 0.16335 0.15827 0.15553 RFO step: Lambda0=4.047071986D-06 Lambda=-6.41934050D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02434333 RMS(Int)= 0.00033760 Iteration 2 RMS(Cart)= 0.00041765 RMS(Int)= 0.00008689 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72337 0.00040 0.00000 -0.00038 -0.00040 2.72297 R2 2.99859 0.00039 0.00000 0.00051 0.00051 2.99909 R3 2.12629 0.00001 0.00000 -0.00004 -0.00004 2.12625 R4 2.11512 0.00000 0.00000 -0.00009 -0.00009 2.11503 R5 2.72204 0.00070 0.00000 0.00161 0.00159 2.72363 R6 2.07035 0.00004 0.00000 -0.00024 -0.00024 2.07011 R7 5.05180 -0.00008 0.00000 0.00417 0.00414 5.05594 R8 2.72119 0.00025 0.00000 0.00042 0.00043 2.72162 R9 2.72416 0.00089 0.00000 0.00055 0.00057 2.72473 R10 2.07075 0.00006 0.00000 -0.00018 -0.00018 2.07057 R11 5.02084 0.00011 0.00000 0.01609 0.01612 5.03696 R12 2.12611 -0.00001 0.00000 0.00008 0.00008 2.12619 R13 2.11427 0.00004 0.00000 0.00023 0.00023 2.11449 R14 2.11503 0.00004 0.00000 0.00039 0.00039 2.11541 R15 2.12667 0.00004 0.00000 -0.00028 -0.00028 2.12638 R16 2.98860 0.00041 0.00000 0.00422 0.00423 2.99283 R17 2.11820 -0.00006 0.00000 -0.00102 -0.00102 2.11718 R18 2.12632 0.00004 0.00000 -0.00012 -0.00012 2.12620 R19 2.05940 -0.00009 0.00000 -0.00021 -0.00021 2.05919 R20 2.56916 0.00003 0.00000 -0.00070 -0.00068 2.56847 R21 2.81903 0.00038 0.00000 -0.00093 -0.00093 2.81811 R22 2.05920 -0.00007 0.00000 -0.00021 -0.00021 2.05899 R23 2.81917 0.00011 0.00000 -0.00055 -0.00055 2.81862 R24 2.66545 -0.00004 0.00000 -0.00031 -0.00032 2.66513 R25 2.30293 0.00005 0.00000 0.00004 0.00004 2.30298 R26 2.66469 -0.00002 0.00000 -0.00004 -0.00005 2.66464 R27 2.30315 0.00005 0.00000 -0.00003 -0.00003 2.30311 A1 1.95767 0.00016 0.00000 0.00193 0.00154 1.95921 A2 1.93531 -0.00002 0.00000 -0.00142 -0.00133 1.93399 A3 1.95493 -0.00001 0.00000 0.00128 0.00140 1.95633 A4 1.81105 0.00008 0.00000 0.00149 0.00160 1.81265 A5 1.91582 -0.00021 0.00000 -0.00363 -0.00349 1.91232 A6 1.88243 0.00000 0.00000 0.00025 0.00019 1.88262 A7 2.07544 -0.00029 0.00000 -0.00149 -0.00156 2.07388 A8 2.11565 0.00022 0.00000 0.00077 0.00087 2.11652 A9 1.65080 0.00015 0.00000 0.01897 0.01900 1.66980 A10 2.09131 0.00007 0.00000 0.00068 0.00065 2.09197 A11 1.95484 -0.00009 0.00000 -0.01406 -0.01411 1.94073 A12 1.07377 0.00005 0.00000 -0.00704 -0.00698 1.06679 A13 2.08119 -0.00018 0.00000 -0.00284 -0.00298 2.07821 A14 2.11451 0.00015 0.00000 0.00091 0.00097 2.11548 A15 1.70411 0.00007 0.00000 -0.00028 -0.00024 1.70387 A16 2.08698 0.00004 0.00000 0.00187 0.00196 2.08894 A17 1.89537 -0.00013 0.00000 0.00573 0.00569 1.90106 A18 1.08041 0.00018 0.00000 -0.00595 -0.00594 1.07447 A19 1.95719 0.00008 0.00000 0.00215 0.00178 1.95898 A20 1.81723 0.00002 0.00000 -0.00154 -0.00144 1.81580 A21 1.90372 -0.00002 0.00000 0.00198 0.00212 1.90583 A22 1.93149 -0.00007 0.00000 -0.00001 0.00008 1.93157 A23 1.95983 0.00000 0.00000 -0.00107 -0.00097 1.95886 A24 1.88788 -0.00002 0.00000 -0.00164 -0.00169 1.88619 A25 1.96330 -0.00018 0.00000 -0.00429 -0.00414 1.95916 A26 1.92611 0.00014 0.00000 0.00310 0.00321 1.92932 A27 1.95451 0.00010 0.00000 0.00322 0.00274 1.95725 A28 1.88652 0.00004 0.00000 0.00000 -0.00007 1.88645 A29 1.90290 0.00005 0.00000 0.00213 0.00231 1.90521 A30 1.82424 -0.00015 0.00000 -0.00420 -0.00407 1.82017 A31 1.96259 -0.00002 0.00000 0.00008 -0.00037 1.96222 A32 1.94700 0.00002 0.00000 0.00327 0.00340 1.95040 A33 1.93468 0.00009 0.00000 -0.00094 -0.00082 1.93386 A34 1.91665 -0.00008 0.00000 -0.00343 -0.00326 1.91339 A35 1.81460 0.00001 0.00000 -0.00036 -0.00025 1.81436 A36 1.88238 -0.00003 0.00000 0.00112 0.00105 1.88343 A37 1.38500 -0.00002 0.00000 0.00019 0.00022 1.38522 A38 1.82771 0.00016 0.00000 -0.00175 -0.00183 1.82588 A39 1.60547 -0.00003 0.00000 0.00130 0.00134 1.60681 A40 2.26093 -0.00007 0.00000 -0.00268 -0.00267 2.25826 A41 2.13584 0.00022 0.00000 0.00309 0.00308 2.13893 A42 1.88274 -0.00015 0.00000 -0.00033 -0.00034 1.88240 A43 1.81345 0.00009 0.00000 0.00198 0.00186 1.81531 A44 1.37986 -0.00002 0.00000 0.00570 0.00575 1.38561 A45 1.63281 -0.00014 0.00000 -0.01226 -0.01221 1.62060 A46 2.25977 -0.00004 0.00000 0.00048 0.00047 2.26024 A47 1.88199 0.00009 0.00000 0.00040 0.00040 1.88238 A48 2.13726 -0.00004 0.00000 -0.00059 -0.00058 2.13668 A49 1.89226 0.00001 0.00000 -0.00008 -0.00007 1.89219 A50 2.35409 -0.00001 0.00000 -0.00014 -0.00014 2.35395 A51 2.03683 0.00000 0.00000 0.00022 0.00022 2.03705 A52 1.89207 0.00002 0.00000 0.00046 0.00046 1.89253 A53 2.35391 0.00003 0.00000 -0.00019 -0.00019 2.35372 A54 2.03719 -0.00006 0.00000 -0.00027 -0.00027 2.03692 A55 1.87566 0.00004 0.00000 -0.00043 -0.00043 1.87522 D1 -0.73904 -0.00013 0.00000 -0.02658 -0.02653 -0.76557 D2 2.35997 -0.00014 0.00000 -0.02759 -0.02761 2.33236 D3 1.32522 -0.00024 0.00000 -0.03141 -0.03141 1.29381 D4 1.27676 0.00006 0.00000 -0.02444 -0.02443 1.25233 D5 -1.90742 0.00005 0.00000 -0.02545 -0.02551 -1.93292 D6 -2.94216 -0.00005 0.00000 -0.02926 -0.02931 -2.97148 D7 -2.90253 0.00003 0.00000 -0.02423 -0.02415 -2.92668 D8 0.19648 0.00002 0.00000 -0.02524 -0.02523 0.17125 D9 -0.83826 -0.00008 0.00000 -0.02906 -0.02904 -0.86730 D10 -0.11712 0.00011 0.00000 0.04529 0.04530 -0.07182 D11 1.97178 0.00009 0.00000 0.04546 0.04544 2.01722 D12 -2.29924 0.00006 0.00000 0.04369 0.04371 -2.25553 D13 -2.20706 0.00000 0.00000 0.04508 0.04511 -2.16195 D14 -0.11817 -0.00002 0.00000 0.04526 0.04526 -0.07291 D15 1.89400 -0.00005 0.00000 0.04348 0.04353 1.93752 D16 2.06803 0.00005 0.00000 0.04563 0.04561 2.11364 D17 -2.12626 0.00003 0.00000 0.04580 0.04575 -2.08051 D18 -0.11410 0.00001 0.00000 0.04403 0.04402 -0.07008 D19 3.02717 0.00001 0.00000 -0.02373 -0.02383 3.00334 D20 -1.14763 0.00004 0.00000 -0.02446 -0.02447 -1.17211 D21 0.87679 0.00001 0.00000 -0.02575 -0.02582 0.85096 D22 -0.07245 0.00003 0.00000 -0.02274 -0.02277 -0.09522 D23 2.03593 0.00005 0.00000 -0.02347 -0.02341 2.01252 D24 -2.22283 0.00002 0.00000 -0.02476 -0.02477 -2.24759 D25 1.12887 0.00006 0.00000 -0.03729 -0.03730 1.09157 D26 -3.04593 0.00009 0.00000 -0.03802 -0.03795 -3.08388 D27 -1.02151 0.00005 0.00000 -0.03931 -0.03930 -1.06080 D28 -1.12126 0.00023 0.00000 -0.00719 -0.00713 -1.12839 D29 1.11728 0.00018 0.00000 -0.00587 -0.00578 1.11150 D30 -3.02985 0.00016 0.00000 -0.00443 -0.00437 -3.03421 D31 1.03857 -0.00005 0.00000 -0.00381 -0.00398 1.03458 D32 -3.00608 -0.00010 0.00000 -0.00249 -0.00263 -3.00871 D33 -0.87002 -0.00012 0.00000 -0.00105 -0.00122 -0.87124 D34 3.01112 0.00008 0.00000 0.00138 0.00141 3.01252 D35 -1.03354 0.00003 0.00000 0.00270 0.00276 -1.03078 D36 1.10252 0.00001 0.00000 0.00414 0.00417 1.10670 D37 0.85093 0.00000 0.00000 -0.01749 -0.01755 0.83338 D38 -1.16983 -0.00003 0.00000 -0.01690 -0.01691 -1.18675 D39 3.00180 0.00004 0.00000 -0.01406 -0.01414 2.98766 D40 -2.25649 -0.00004 0.00000 -0.01573 -0.01574 -2.27223 D41 2.00592 -0.00008 0.00000 -0.01514 -0.01510 1.99082 D42 -0.10562 -0.00001 0.00000 -0.01230 -0.01233 -0.11795 D43 -1.17974 0.00018 0.00000 -0.02309 -0.02307 -1.20282 D44 3.08267 0.00015 0.00000 -0.02250 -0.02243 3.06024 D45 0.97113 0.00022 0.00000 -0.01966 -0.01966 0.95147 D46 -0.71471 -0.00007 0.00000 -0.03415 -0.03408 -0.74880 D47 -2.87698 0.00004 0.00000 -0.03218 -0.03210 -2.90907 D48 1.30816 0.00000 0.00000 -0.03516 -0.03515 1.27301 D49 2.39326 -0.00002 0.00000 -0.03590 -0.03588 2.35738 D50 0.23100 0.00008 0.00000 -0.03393 -0.03390 0.19710 D51 -1.86704 0.00004 0.00000 -0.03690 -0.03695 -1.90400 D52 1.21270 -0.00017 0.00000 -0.03198 -0.03197 1.18073 D53 -0.94956 -0.00007 0.00000 -0.03001 -0.02999 -0.97955 D54 -3.04761 -0.00011 0.00000 -0.03299 -0.03304 -3.08065 D55 -1.08959 -0.00006 0.00000 -0.01054 -0.01061 -1.10020 D56 1.15044 -0.00014 0.00000 -0.01322 -0.01327 1.13717 D57 3.05398 -0.00029 0.00000 -0.01342 -0.01347 3.04051 D58 3.02216 0.00016 0.00000 -0.00946 -0.00938 3.01278 D59 -1.02099 0.00007 0.00000 -0.01214 -0.01204 -1.03303 D60 0.88254 -0.00007 0.00000 -0.01233 -0.01224 0.87030 D61 1.02815 0.00004 0.00000 -0.00835 -0.00835 1.01980 D62 -3.01500 -0.00004 0.00000 -0.01103 -0.01101 -3.02601 D63 -1.11146 -0.00019 0.00000 -0.01122 -0.01121 -1.12268 D64 -0.14020 0.00002 0.00000 0.05237 0.05239 -0.08781 D65 2.03882 -0.00003 0.00000 0.05411 0.05410 2.09291 D66 -2.23413 -0.00009 0.00000 0.05368 0.05373 -2.18040 D67 -2.32431 0.00014 0.00000 0.05406 0.05409 -2.27022 D68 -0.14529 0.00009 0.00000 0.05579 0.05579 -0.08950 D69 1.86495 0.00003 0.00000 0.05537 0.05543 1.92037 D70 1.94512 0.00015 0.00000 0.05522 0.05519 2.00031 D71 -2.15905 0.00010 0.00000 0.05695 0.05689 -2.10216 D72 -0.14882 0.00003 0.00000 0.05653 0.05653 -0.09229 D73 -0.02241 0.00000 0.00000 0.01283 0.01283 -0.00958 D74 -1.54378 -0.00003 0.00000 0.00364 0.00367 -1.54011 D75 1.69559 -0.00009 0.00000 0.00029 0.00029 1.69588 D76 1.51760 0.00009 0.00000 0.01102 0.01100 1.52859 D77 -0.00377 0.00005 0.00000 0.00183 0.00184 -0.00193 D78 -3.04758 0.00000 0.00000 -0.00153 -0.00154 -3.04913 D79 -1.71590 0.00003 0.00000 0.01213 0.01213 -1.70378 D80 3.04592 -0.00001 0.00000 0.00294 0.00296 3.04888 D81 0.00210 -0.00006 0.00000 -0.00041 -0.00042 0.00169 D82 -1.86096 -0.00005 0.00000 0.00255 0.00261 -1.85835 D83 1.27606 -0.00005 0.00000 0.00284 0.00289 1.27896 D84 3.04958 0.00002 0.00000 0.00177 0.00178 3.05136 D85 -0.09657 0.00002 0.00000 0.00206 0.00206 -0.09452 D86 -0.00811 0.00009 0.00000 0.00110 0.00109 -0.00701 D87 3.12892 0.00009 0.00000 0.00140 0.00137 3.13029 D88 1.85172 0.00007 0.00000 -0.00256 -0.00264 1.84909 D89 -1.28823 0.00005 0.00000 -0.00269 -0.00276 -1.29098 D90 0.00457 0.00002 0.00000 -0.00041 -0.00039 0.00417 D91 -3.13538 -0.00001 0.00000 -0.00054 -0.00051 -3.13590 D92 -3.04761 -0.00003 0.00000 -0.00355 -0.00355 -3.05115 D93 0.09563 -0.00006 0.00000 -0.00368 -0.00367 0.09196 D94 -0.00957 0.00004 0.00000 0.00110 0.00108 -0.00849 D95 3.13072 0.00006 0.00000 0.00121 0.00117 3.13189 D96 0.01082 -0.00007 0.00000 -0.00134 -0.00132 0.00950 D97 -3.12714 -0.00007 0.00000 -0.00157 -0.00154 -3.12869 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.114464 0.001800 NO RMS Displacement 0.024349 0.001200 NO Predicted change in Energy=-3.249345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005032 -2.283392 -2.806958 2 6 0 3.427185 -2.334318 -3.033183 3 6 0 2.476576 0.170357 -3.089827 4 6 0 1.434737 -0.805057 -2.896516 5 1 0 1.451520 -2.835251 -3.616321 6 1 0 1.718619 -2.736796 -1.824581 7 1 0 0.745716 -0.831744 -3.785594 8 1 0 0.819186 -0.592429 -1.986616 9 6 0 3.987069 -1.561746 -4.113440 10 1 0 5.106434 -1.568003 -4.103329 11 1 0 3.644443 -1.965250 -5.106386 12 6 0 3.475519 -0.062934 -4.103067 13 1 0 4.347744 0.631697 -3.993854 14 1 0 3.043274 0.083371 -5.131509 15 1 0 2.540736 1.064860 -2.460302 16 1 0 4.086815 -2.913285 -2.377664 17 6 0 3.613691 -0.046173 -0.688855 18 1 0 2.624206 0.315761 -0.410792 19 6 0 4.109720 -1.311208 -0.657127 20 1 0 3.627322 -2.237215 -0.345732 21 6 0 5.555547 -1.244622 -1.017512 22 6 0 4.724975 0.871173 -1.072825 23 8 0 5.893426 0.103578 -1.256714 24 8 0 6.449329 -2.063731 -1.141610 25 8 0 4.824706 2.072386 -1.253127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440934 0.000000 3 C 2.514608 2.679601 0.000000 4 C 1.587051 2.515385 1.440219 0.000000 5 H 1.125163 2.119961 3.218947 2.154087 0.000000 6 H 1.119228 2.131175 3.259890 2.227386 1.814213 7 H 2.156592 3.164511 2.117588 1.125133 2.130928 8 H 2.222284 3.306227 2.132102 1.118942 2.843596 9 C 2.481157 1.441282 2.515860 2.927094 2.880616 10 H 3.436722 2.133619 3.311379 3.939523 3.898908 11 H 2.841875 2.116975 3.160893 3.333523 2.790359 12 C 2.961869 2.511209 1.441862 2.484211 3.466877 13 H 3.923616 3.250778 2.128701 3.428413 4.533251 14 H 3.476069 3.224218 2.120656 2.893422 3.653468 15 H 3.408510 3.559269 1.095697 2.215875 4.211133 16 H 2.216953 1.095454 3.550900 3.427440 2.912927 17 C 3.475528 3.281199 2.665442 3.193354 4.585193 18 H 3.588953 3.813742 2.687036 2.974877 4.645373 19 C 3.161744 2.675490 3.283325 3.525136 4.259761 20 H 2.948150 2.696641 3.827620 3.655817 3.973476 21 C 4.109418 3.127345 3.971991 4.550268 5.111452 22 C 4.511828 3.975228 3.100764 4.118405 5.560797 23 O 4.818765 3.896348 3.878096 4.836784 5.825375 24 O 4.751148 3.575558 4.956759 5.459861 5.630056 25 O 5.416434 4.953857 3.536226 4.740495 6.406869 6 7 8 9 10 6 H 0.000000 7 H 2.901954 0.000000 8 H 2.330997 1.816312 0.000000 9 C 3.430085 3.338676 3.936805 0.000000 10 H 4.246888 4.433835 4.879827 1.119428 0.000000 11 H 3.882567 3.381116 4.427152 1.125234 1.816961 12 C 3.927815 2.853714 3.437416 1.583738 2.219260 13 H 4.792159 3.893538 4.240071 2.226112 2.329436 14 H 4.543548 2.815617 3.910706 2.152585 2.835634 15 H 3.941143 2.928413 2.436128 3.424004 4.026700 16 H 2.438320 4.180673 4.026995 2.202164 2.413986 17 C 3.481468 4.293274 3.129191 3.763529 4.025280 18 H 3.483818 4.029241 2.562446 4.369443 4.831652 19 C 3.018711 4.618844 3.621022 3.467551 3.596622 20 H 2.465709 4.702303 3.644646 3.844646 4.093306 21 C 4.195230 5.564820 4.878281 3.485034 3.135051 22 C 4.756128 5.108184 4.269934 3.963450 3.908842 23 O 5.081261 5.811109 5.173499 3.816855 3.393635 24 O 4.826912 6.406219 5.880244 3.891849 3.289513 25 O 5.753483 5.611196 4.866563 4.699993 4.632003 11 12 13 14 15 11 H 0.000000 12 C 2.157311 0.000000 13 H 2.911442 1.120364 0.000000 14 H 2.135154 1.125138 1.815644 0.000000 15 H 4.171510 2.201003 2.409292 2.889847 0.000000 16 H 2.922394 3.387506 3.904747 4.201498 4.268820 17 C 4.816470 3.417048 3.452732 4.480997 2.350245 18 H 5.319070 3.808023 3.988575 4.744976 2.183714 19 C 4.521080 3.719530 3.868499 4.806481 3.370290 20 H 4.768447 4.343743 4.696643 5.350691 4.068879 21 C 4.570614 3.904299 3.719942 5.000005 4.062565 22 C 5.048016 3.408234 2.955006 4.463369 2.594900 23 O 4.915074 3.738412 3.187472 4.810178 3.689610 24 O 4.857626 4.649404 4.451661 5.668382 5.177270 25 O 5.704659 3.808156 3.132836 4.708666 2.772887 16 17 18 19 20 16 H 0.000000 17 C 3.360989 0.000000 18 H 4.053955 1.089678 0.000000 19 C 2.351046 1.359178 2.216859 0.000000 20 H 2.190194 2.217788 2.743749 1.089570 0.000000 21 C 2.606073 2.305450 3.375747 1.491551 2.270370 22 C 4.053637 1.491278 2.271564 2.305240 3.375735 23 O 3.690777 2.354163 3.383550 2.354301 3.382962 24 O 2.798399 3.509468 4.563731 2.504952 2.937217 25 O 5.163911 2.504646 2.938956 3.509292 4.563962 21 22 23 24 25 21 C 0.000000 22 C 2.273653 0.000000 23 O 1.410328 1.410069 0.000000 24 O 1.218682 3.404672 2.240425 0.000000 25 O 3.404729 1.218756 2.240173 4.445143 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.355642 0.790063 -0.831064 2 6 0 -1.426966 1.342234 0.122329 3 6 0 -1.415286 -1.337341 0.124519 4 6 0 -2.388226 -0.796099 -0.789085 5 1 0 -3.411107 1.088032 -0.579667 6 1 0 -2.141311 1.133112 -1.874640 7 1 0 -3.432293 -1.038657 -0.447012 8 1 0 -2.261777 -1.194284 -1.827107 9 6 0 -1.393978 0.797112 1.456139 10 1 0 -0.543721 1.204481 2.059655 11 1 0 -2.351135 1.028012 2.000828 12 6 0 -1.318024 -0.784800 1.452754 13 1 0 -0.383645 -1.117853 1.973549 14 1 0 -2.195965 -1.099952 2.081907 15 1 0 -0.729562 -2.134652 -0.183104 16 1 0 -0.724960 2.134108 -0.160767 17 6 0 0.769208 -0.672387 -1.250400 18 1 0 0.292450 -1.358500 -1.949934 19 6 0 0.777141 0.686759 -1.245338 20 1 0 0.310625 1.385169 -1.939420 21 6 0 1.681812 1.134664 -0.147305 22 6 0 1.666522 -1.138926 -0.154462 23 8 0 2.209528 -0.007907 0.489148 24 8 0 2.036089 2.216664 0.287379 25 8 0 2.003512 -2.228344 0.275622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1506574 0.7172427 0.5890126 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1171915079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002543 -0.000786 0.000979 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.697909256672E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9999 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 -0.000012391 -0.000288308 -0.000180126 2 6 0.000179942 -0.000014462 -0.000147863 3 6 0.000051429 0.000153916 -0.000078836 4 6 -0.000056342 0.000266341 0.000087552 5 1 -0.000006688 0.000010743 0.000000517 6 1 0.000034988 0.000049929 0.000028271 7 1 0.000003563 -0.000009947 0.000006319 8 1 -0.000002157 0.000003133 0.000003326 9 6 -0.000103532 -0.000089810 0.000179036 10 1 -0.000007860 0.000038829 0.000066925 11 1 0.000016586 0.000029226 0.000031996 12 6 -0.000149237 -0.000084611 -0.000081932 13 1 0.000026605 -0.000046540 0.000014550 14 1 -0.000004555 0.000004442 0.000015668 15 1 -0.000052005 -0.000001725 -0.000054957 16 1 0.000010404 -0.000042748 -0.000048554 17 6 -0.000726127 -0.000459938 0.000299172 18 1 0.000011306 0.000075534 -0.000023976 19 6 -0.000206490 -0.000072582 0.000355774 20 1 -0.000085091 -0.000051221 -0.000075279 21 6 0.000473877 -0.000057708 -0.000159289 22 6 0.000451089 0.000538338 -0.000257544 23 8 0.000033043 -0.000032905 -0.000030481 24 8 0.000061903 -0.000019674 0.000009359 25 8 0.000057739 0.000101747 0.000040373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726127 RMS 0.000173523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786759 RMS 0.000084972 Search for a saddle point. Step number 74 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 29 31 32 40 41 43 44 48 49 57 58 61 62 63 65 66 67 70 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00999 0.00017 0.00148 0.00214 0.00396 Eigenvalues --- 0.00587 0.01001 0.01211 0.01267 0.01781 Eigenvalues --- 0.01903 0.02553 0.02810 0.02981 0.03228 Eigenvalues --- 0.03517 0.03621 0.03665 0.03725 0.03862 Eigenvalues --- 0.03900 0.04063 0.04129 0.04337 0.04798 Eigenvalues --- 0.05083 0.05170 0.05485 0.05587 0.06354 Eigenvalues --- 0.06873 0.06972 0.07236 0.08110 0.08241 Eigenvalues --- 0.09110 0.09474 0.11043 0.11777 0.14560 Eigenvalues --- 0.17468 0.18895 0.21684 0.27337 0.31285 Eigenvalues --- 0.31559 0.32150 0.32204 0.32303 0.32595 Eigenvalues --- 0.32746 0.33539 0.33685 0.33832 0.34416 Eigenvalues --- 0.34487 0.37011 0.40864 0.41204 0.41650 Eigenvalues --- 0.45525 0.47851 0.54837 0.57677 0.64830 Eigenvalues --- 1.07494 1.13307 1.42961 1.45273 Eigenvectors required to have negative eigenvalues: R7 R11 D51 A18 D41 1 -0.53754 -0.53652 0.18510 0.17731 -0.17373 D40 D49 D23 D5 D50 1 -0.16818 0.16600 -0.16088 0.15992 0.15434 RFO step: Lambda0=4.223493601D-07 Lambda=-2.31871096D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02545453 RMS(Int)= 0.00040538 Iteration 2 RMS(Cart)= 0.00049498 RMS(Int)= 0.00011050 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72297 0.00006 0.00000 -0.00026 -0.00026 2.72271 R2 2.99909 0.00027 0.00000 -0.00011 -0.00013 2.99896 R3 2.12625 0.00000 0.00000 -0.00004 -0.00004 2.12621 R4 2.11503 0.00000 0.00000 -0.00011 -0.00011 2.11492 R5 2.72363 -0.00022 0.00000 -0.00045 -0.00043 2.72320 R6 2.07011 0.00000 0.00000 0.00019 0.00019 2.07030 R7 5.05594 0.00009 0.00000 -0.01456 -0.01454 5.04140 R8 2.72162 -0.00002 0.00000 0.00075 0.00074 2.72236 R9 2.72473 -0.00005 0.00000 -0.00142 -0.00143 2.72330 R10 2.07057 -0.00004 0.00000 -0.00016 -0.00016 2.07041 R11 5.03696 0.00010 0.00000 0.00216 0.00215 5.03910 R12 2.12619 -0.00001 0.00000 -0.00004 -0.00004 2.12615 R13 2.11449 0.00000 0.00000 0.00031 0.00031 2.11481 R14 2.11541 -0.00001 0.00000 0.00062 0.00062 2.11603 R15 2.12638 -0.00004 0.00000 -0.00006 -0.00006 2.12632 R16 2.99283 0.00001 0.00000 0.00024 0.00025 2.99308 R17 2.11718 -0.00001 0.00000 -0.00061 -0.00061 2.11657 R18 2.12620 -0.00001 0.00000 0.00001 0.00001 2.12622 R19 2.05919 0.00001 0.00000 0.00004 0.00004 2.05923 R20 2.56847 0.00021 0.00000 0.00040 0.00043 2.56890 R21 2.81811 0.00079 0.00000 0.00157 0.00158 2.81968 R22 2.05899 0.00006 0.00000 0.00018 0.00018 2.05917 R23 2.81862 0.00054 0.00000 0.00121 0.00122 2.81984 R24 2.66513 0.00010 0.00000 -0.00027 -0.00029 2.66485 R25 2.30298 0.00006 0.00000 0.00004 0.00004 2.30302 R26 2.66464 0.00012 0.00000 0.00029 0.00027 2.66492 R27 2.30311 0.00010 0.00000 -0.00003 -0.00003 2.30309 A1 1.95921 -0.00001 0.00000 0.00099 0.00053 1.95974 A2 1.93399 0.00003 0.00000 -0.00130 -0.00119 1.93280 A3 1.95633 -0.00002 0.00000 0.00018 0.00031 1.95664 A4 1.81265 0.00000 0.00000 0.00162 0.00174 1.81439 A5 1.91232 -0.00001 0.00000 -0.00271 -0.00253 1.90979 A6 1.88262 0.00002 0.00000 0.00132 0.00125 1.88387 A7 2.07388 -0.00005 0.00000 0.00180 0.00163 2.07551 A8 2.11652 0.00004 0.00000 0.00015 0.00017 2.11668 A9 1.66980 0.00003 0.00000 0.00907 0.00915 1.67895 A10 2.09197 0.00001 0.00000 -0.00161 -0.00149 2.09047 A11 1.94073 -0.00002 0.00000 -0.00940 -0.00947 1.93126 A12 1.06679 0.00002 0.00000 0.00649 0.00651 1.07330 A13 2.07821 -0.00005 0.00000 -0.00040 -0.00053 2.07768 A14 2.11548 0.00001 0.00000 -0.00065 -0.00058 2.11490 A15 1.70387 0.00001 0.00000 -0.01579 -0.01570 1.68817 A16 2.08894 0.00003 0.00000 0.00105 0.00112 2.09006 A17 1.90106 -0.00002 0.00000 0.01686 0.01678 1.91784 A18 1.07447 0.00002 0.00000 0.00030 0.00034 1.07481 A19 1.95898 -0.00001 0.00000 0.00081 0.00034 1.95931 A20 1.81580 -0.00003 0.00000 -0.00034 -0.00022 1.81558 A21 1.90583 0.00003 0.00000 0.00182 0.00200 1.90783 A22 1.93157 0.00000 0.00000 0.00086 0.00097 1.93254 A23 1.95886 0.00000 0.00000 -0.00165 -0.00151 1.95736 A24 1.88619 0.00000 0.00000 -0.00146 -0.00153 1.88466 A25 1.95916 -0.00004 0.00000 -0.00302 -0.00285 1.95631 A26 1.92932 -0.00001 0.00000 0.00092 0.00106 1.93038 A27 1.95725 0.00010 0.00000 0.00336 0.00276 1.96001 A28 1.88645 0.00003 0.00000 -0.00130 -0.00139 1.88507 A29 1.90521 -0.00004 0.00000 0.00178 0.00202 1.90723 A30 1.82017 -0.00005 0.00000 -0.00176 -0.00162 1.81855 A31 1.96222 0.00003 0.00000 -0.00050 -0.00114 1.96108 A32 1.95040 0.00000 0.00000 0.00268 0.00286 1.95326 A33 1.93386 0.00000 0.00000 -0.00200 -0.00185 1.93201 A34 1.91339 -0.00006 0.00000 -0.00377 -0.00352 1.90987 A35 1.81436 0.00002 0.00000 0.00264 0.00281 1.81716 A36 1.88343 0.00001 0.00000 0.00093 0.00084 1.88427 A37 1.38522 -0.00001 0.00000 -0.00275 -0.00270 1.38252 A38 1.82588 0.00001 0.00000 -0.00246 -0.00256 1.82332 A39 1.60681 0.00002 0.00000 0.00693 0.00697 1.61378 A40 2.25826 0.00008 0.00000 0.00210 0.00212 2.26038 A41 2.13893 -0.00001 0.00000 -0.00205 -0.00205 2.13687 A42 1.88240 -0.00006 0.00000 -0.00016 -0.00017 1.88223 A43 1.81531 -0.00001 0.00000 0.00307 0.00298 1.81829 A44 1.38561 -0.00002 0.00000 -0.00179 -0.00175 1.38386 A45 1.62060 0.00000 0.00000 -0.00185 -0.00182 1.61878 A46 2.26024 0.00000 0.00000 -0.00100 -0.00097 2.25927 A47 1.88238 -0.00001 0.00000 0.00005 0.00004 1.88242 A48 2.13668 0.00002 0.00000 0.00102 0.00100 2.13768 A49 1.89219 0.00000 0.00000 -0.00016 -0.00014 1.89205 A50 2.35395 0.00002 0.00000 -0.00006 -0.00007 2.35388 A51 2.03705 -0.00003 0.00000 0.00022 0.00021 2.03726 A52 1.89253 -0.00008 0.00000 -0.00034 -0.00033 1.89221 A53 2.35372 0.00008 0.00000 0.00021 0.00020 2.35392 A54 2.03692 0.00000 0.00000 0.00014 0.00013 2.03705 A55 1.87522 0.00015 0.00000 0.00060 0.00059 1.87582 D1 -0.76557 0.00000 0.00000 -0.02520 -0.02512 -0.79069 D2 2.33236 0.00000 0.00000 -0.01615 -0.01613 2.31623 D3 1.29381 -0.00003 0.00000 -0.02972 -0.02973 1.26408 D4 1.25233 0.00001 0.00000 -0.02340 -0.02339 1.22895 D5 -1.93292 0.00001 0.00000 -0.01435 -0.01440 -1.94732 D6 -2.97148 -0.00002 0.00000 -0.02792 -0.02799 -2.99947 D7 -2.92668 0.00004 0.00000 -0.02251 -0.02241 -2.94909 D8 0.17125 0.00003 0.00000 -0.01346 -0.01342 0.15783 D9 -0.86730 0.00001 0.00000 -0.02703 -0.02702 -0.89432 D10 -0.07182 0.00004 0.00000 0.05098 0.05099 -0.02082 D11 2.01722 0.00002 0.00000 0.05223 0.05220 2.06942 D12 -2.25553 0.00002 0.00000 0.05118 0.05121 -2.20432 D13 -2.16195 0.00001 0.00000 0.05104 0.05108 -2.11087 D14 -0.07291 0.00000 0.00000 0.05229 0.05229 -0.02062 D15 1.93752 -0.00001 0.00000 0.05124 0.05130 1.98883 D16 2.11364 0.00000 0.00000 0.04989 0.04988 2.16351 D17 -2.08051 -0.00002 0.00000 0.05114 0.05108 -2.02943 D18 -0.07008 -0.00002 0.00000 0.05010 0.05010 -0.01998 D19 3.00334 -0.00002 0.00000 -0.03167 -0.03178 2.97155 D20 -1.17211 -0.00001 0.00000 -0.03474 -0.03475 -1.20686 D21 0.85096 -0.00002 0.00000 -0.03427 -0.03438 0.81659 D22 -0.09522 -0.00002 0.00000 -0.04063 -0.04067 -0.13589 D23 2.01252 -0.00001 0.00000 -0.04370 -0.04363 1.96888 D24 -2.24759 -0.00002 0.00000 -0.04324 -0.04327 -2.29086 D25 1.09157 -0.00001 0.00000 -0.03770 -0.03775 1.05383 D26 -3.08388 0.00000 0.00000 -0.04077 -0.04071 -3.12458 D27 -1.06080 -0.00001 0.00000 -0.04031 -0.04034 -1.10114 D28 -1.12839 0.00002 0.00000 -0.00533 -0.00527 -1.13366 D29 1.11150 0.00001 0.00000 -0.00679 -0.00669 1.10481 D30 -3.03421 0.00003 0.00000 -0.00529 -0.00521 -3.03943 D31 1.03458 -0.00004 0.00000 -0.00202 -0.00219 1.03240 D32 -3.00871 -0.00004 0.00000 -0.00348 -0.00361 -3.01232 D33 -0.87124 -0.00002 0.00000 -0.00198 -0.00213 -0.87337 D34 3.01252 -0.00001 0.00000 0.00139 0.00134 3.01386 D35 -1.03078 -0.00001 0.00000 -0.00007 -0.00008 -1.03086 D36 1.10670 0.00001 0.00000 0.00143 0.00140 1.10809 D37 0.83338 -0.00006 0.00000 -0.02324 -0.02332 0.81006 D38 -1.18675 -0.00002 0.00000 -0.02386 -0.02388 -1.21063 D39 2.98766 -0.00002 0.00000 -0.02147 -0.02158 2.96609 D40 -2.27223 -0.00005 0.00000 -0.02351 -0.02352 -2.29576 D41 1.99082 -0.00001 0.00000 -0.02413 -0.02408 1.96674 D42 -0.11795 -0.00002 0.00000 -0.02175 -0.02178 -0.13973 D43 -1.20282 -0.00002 0.00000 -0.03279 -0.03278 -1.23559 D44 3.06024 0.00002 0.00000 -0.03341 -0.03333 3.02691 D45 0.95147 0.00001 0.00000 -0.03102 -0.03103 0.92044 D46 -0.74880 -0.00003 0.00000 -0.03636 -0.03627 -0.78506 D47 -2.90907 0.00003 0.00000 -0.03304 -0.03294 -2.94201 D48 1.27301 0.00001 0.00000 -0.03466 -0.03466 1.23835 D49 2.35738 -0.00003 0.00000 -0.03612 -0.03610 2.32127 D50 0.19710 0.00002 0.00000 -0.03281 -0.03277 0.16433 D51 -1.90400 0.00001 0.00000 -0.03443 -0.03450 -1.93850 D52 1.18073 -0.00006 0.00000 -0.04462 -0.04459 1.13613 D53 -0.97955 0.00000 0.00000 -0.04131 -0.04126 -1.02081 D54 -3.08065 -0.00001 0.00000 -0.04293 -0.04299 -3.12364 D55 -1.10020 -0.00004 0.00000 -0.00372 -0.00384 -1.10404 D56 1.13717 0.00003 0.00000 -0.00197 -0.00205 1.13513 D57 3.04051 -0.00003 0.00000 -0.00046 -0.00056 3.03995 D58 3.01278 0.00001 0.00000 -0.00195 -0.00179 3.01099 D59 -1.03303 0.00009 0.00000 -0.00021 0.00001 -1.03302 D60 0.87030 0.00003 0.00000 0.00130 0.00150 0.87180 D61 1.01980 -0.00004 0.00000 0.00422 0.00419 1.02399 D62 -3.02601 0.00004 0.00000 0.00596 0.00599 -3.02003 D63 -1.12268 -0.00002 0.00000 0.00748 0.00748 -1.11520 D64 -0.08781 0.00003 0.00000 0.06091 0.06091 -0.02690 D65 2.09291 0.00000 0.00000 0.06119 0.06116 2.15407 D66 -2.18040 0.00000 0.00000 0.06194 0.06199 -2.11841 D67 -2.27022 0.00003 0.00000 0.06111 0.06113 -2.20909 D68 -0.08950 0.00001 0.00000 0.06139 0.06138 -0.02811 D69 1.92037 0.00000 0.00000 0.06214 0.06221 1.98259 D70 2.00031 0.00003 0.00000 0.06269 0.06264 2.06295 D71 -2.10216 0.00001 0.00000 0.06297 0.06289 -2.03926 D72 -0.09229 0.00001 0.00000 0.06373 0.06373 -0.02856 D73 -0.00958 -0.00001 0.00000 0.00729 0.00729 -0.00229 D74 -1.54011 0.00003 0.00000 0.00736 0.00738 -1.53273 D75 1.69588 -0.00001 0.00000 0.00638 0.00639 1.70227 D76 1.52859 0.00000 0.00000 0.00217 0.00215 1.53075 D77 -0.00193 0.00004 0.00000 0.00224 0.00223 0.00030 D78 -3.04913 -0.00001 0.00000 0.00126 0.00124 -3.04788 D79 -1.70378 -0.00001 0.00000 0.00064 0.00065 -1.70313 D80 3.04888 0.00003 0.00000 0.00071 0.00073 3.04961 D81 0.00169 -0.00002 0.00000 -0.00026 -0.00026 0.00143 D82 -1.85835 0.00001 0.00000 -0.00001 0.00006 -1.85829 D83 1.27896 0.00003 0.00000 0.00196 0.00202 1.28098 D84 3.05136 0.00001 0.00000 -0.00139 -0.00138 3.04998 D85 -0.09452 0.00003 0.00000 0.00059 0.00059 -0.09393 D86 -0.00701 0.00001 0.00000 -0.00024 -0.00026 -0.00727 D87 3.13029 0.00003 0.00000 0.00174 0.00171 3.13200 D88 1.84909 0.00000 0.00000 0.00330 0.00323 1.85232 D89 -1.29098 -0.00001 0.00000 0.00389 0.00383 -1.28715 D90 0.00417 0.00001 0.00000 0.00069 0.00070 0.00487 D91 -3.13590 0.00001 0.00000 0.00127 0.00130 -3.13460 D92 -3.05115 -0.00002 0.00000 -0.00008 -0.00008 -3.05124 D93 0.09196 -0.00003 0.00000 0.00051 0.00052 0.09248 D94 -0.00849 0.00000 0.00000 -0.00083 -0.00085 -0.00934 D95 3.13189 0.00000 0.00000 -0.00130 -0.00133 3.13057 D96 0.00950 0.00000 0.00000 0.00067 0.00069 0.01020 D97 -3.12869 -0.00002 0.00000 -0.00090 -0.00086 -3.12955 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.120415 0.001800 NO RMS Displacement 0.025436 0.001200 NO Predicted change in Energy=-1.253073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005293 -2.283766 -2.822450 2 6 0 3.430189 -2.330661 -3.030687 3 6 0 2.475849 0.172019 -3.093870 4 6 0 1.437685 -0.802736 -2.876097 5 1 0 1.463347 -2.812410 -3.654782 6 1 0 1.704789 -2.762744 -1.856626 7 1 0 0.717878 -0.817751 -3.740694 8 1 0 0.853823 -0.596191 -1.943979 9 6 0 4.004208 -1.552864 -4.099414 10 1 0 5.122777 -1.532965 -4.051901 11 1 0 3.705977 -1.973417 -5.099549 12 6 0 3.455382 -0.067313 -4.123447 13 1 0 4.314458 0.648327 -4.057575 14 1 0 2.993476 0.038094 -5.143979 15 1 0 2.550592 1.069882 -2.470469 16 1 0 4.081895 -2.917955 -2.374477 17 6 0 3.613945 -0.041959 -0.691873 18 1 0 2.626614 0.328607 -0.417467 19 6 0 4.101566 -1.310468 -0.658854 20 1 0 3.610527 -2.233149 -0.350774 21 6 0 5.550000 -1.253203 -1.012984 22 6 0 4.733798 0.868651 -1.070181 23 8 0 5.897846 0.092899 -1.248794 24 8 0 6.438575 -2.078333 -1.134788 25 8 0 4.843042 2.069430 -1.247729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440796 0.000000 3 C 2.515149 2.679210 0.000000 4 C 1.586981 2.515656 1.440610 0.000000 5 H 1.125143 2.118973 3.201032 2.155412 0.000000 6 H 1.119169 2.131226 3.276911 2.225376 1.814973 7 H 2.156341 3.185850 2.118605 1.125111 2.131143 8 H 2.223849 3.290439 2.131517 1.119107 2.865309 9 C 2.482039 1.441056 2.514403 2.940448 2.870563 10 H 3.434234 2.131678 3.291052 3.936451 3.896937 11 H 2.858990 2.117516 3.184158 3.385171 2.796543 12 C 2.950935 2.513465 1.441108 2.483511 3.423947 13 H 3.931279 3.272736 2.129807 3.431806 4.501975 14 H 3.428853 3.204328 2.118683 2.875894 3.561513 15 H 3.415874 3.556856 1.095615 2.215805 4.202010 16 H 2.217015 1.095557 3.555960 3.423101 2.916696 17 C 3.486090 3.277495 2.666578 3.175802 4.591220 18 H 3.604785 3.813969 2.685215 2.956069 4.658260 19 C 3.165884 2.667796 3.281772 3.502887 4.265163 20 H 2.947629 2.687743 3.820589 3.625545 3.982762 21 C 4.111104 3.118595 3.976399 4.537096 5.109888 22 C 4.522491 3.972226 3.111101 4.113299 5.561135 23 O 4.824615 3.890774 3.888525 4.831491 5.821889 24 O 4.748094 3.564897 4.960372 5.446852 5.625135 25 O 5.429815 4.953372 3.551339 4.743139 6.406919 6 7 8 9 10 6 H 0.000000 7 H 2.882135 0.000000 8 H 2.329319 1.815421 0.000000 9 C 3.432381 3.386597 3.935232 0.000000 10 H 4.244318 4.473423 4.852304 1.119754 0.000000 11 H 3.891574 3.480056 4.470924 1.125201 1.816284 12 C 3.932989 2.864190 3.434807 1.583872 2.221140 13 H 4.825967 3.896817 4.241711 2.223342 2.326252 14 H 4.506894 2.807138 3.901337 2.154957 2.862653 15 H 3.972557 2.921552 2.435573 3.412514 3.986461 16 H 2.437806 4.194522 3.999546 2.201117 2.411510 17 C 3.521959 4.276022 3.081107 3.747862 3.973595 18 H 3.532335 4.000155 2.515607 4.358260 4.785957 19 C 3.047672 4.603243 3.565049 3.450462 3.550373 20 H 2.485940 4.675716 3.580133 3.830153 4.059002 21 C 4.216170 5.565915 4.832442 3.464869 3.081526 22 C 4.793790 5.109130 4.238337 3.946174 3.848339 23 O 5.109392 5.819872 5.138122 3.797425 3.331903 24 O 4.837169 6.411411 5.834466 3.871856 3.246275 25 O 5.793901 5.618511 4.848110 4.685804 4.573716 11 12 13 14 15 11 H 0.000000 12 C 2.156109 0.000000 13 H 2.886087 1.120041 0.000000 14 H 2.134434 1.125145 1.815943 0.000000 15 H 4.184333 2.200952 2.409945 2.899721 0.000000 16 H 2.908519 3.402583 3.950351 4.194403 4.272814 17 C 4.813170 3.435328 3.506446 4.495846 2.351662 18 H 5.327873 3.818101 4.025099 4.749620 2.184053 19 C 4.507302 3.737164 3.928551 4.812778 3.369501 20 H 4.756830 4.352927 4.747504 5.339860 4.065290 21 C 4.540830 3.933032 3.796303 5.026766 4.064164 22 C 5.036821 3.439885 3.024717 4.507147 2.601479 23 O 4.888994 3.775570 3.271830 4.859098 3.694739 24 O 4.816371 4.677149 4.526504 5.693995 5.178003 25 O 5.698600 3.842008 3.192831 4.767387 2.783796 16 17 18 19 20 16 H 0.000000 17 C 3.364741 0.000000 18 H 4.060529 1.089698 0.000000 19 C 2.351120 1.359404 2.218179 0.000000 20 H 2.187812 2.217583 2.745018 1.089666 0.000000 21 C 2.603918 2.306194 3.376825 1.492196 2.271645 22 C 4.057653 1.492112 2.271103 2.305963 3.376455 23 O 3.691894 2.354687 3.383433 2.354589 3.383603 24 O 2.792084 3.510203 4.564971 2.505542 2.938793 25 O 5.169421 2.505517 2.938087 3.510024 4.564625 21 22 23 24 25 21 C 0.000000 22 C 2.274142 0.000000 23 O 1.410175 1.410212 0.000000 24 O 1.218705 3.405165 2.240454 0.000000 25 O 3.405111 1.218740 2.240376 4.445494 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.362047 0.796911 -0.818538 2 6 0 -1.419688 1.341346 0.125624 3 6 0 -1.422255 -1.337861 0.122481 4 6 0 -2.375159 -0.789985 -0.808735 5 1 0 -3.414701 1.078732 -0.538460 6 1 0 -2.173168 1.161107 -1.859799 7 1 0 -3.425933 -1.052097 -0.503699 8 1 0 -2.213102 -1.167847 -1.849580 9 6 0 -1.371262 0.792451 1.457169 10 1 0 -0.491876 1.171897 2.037299 11 1 0 -2.304416 1.055702 2.028132 12 6 0 -1.351615 -0.791296 1.454047 13 1 0 -0.447692 -1.153741 2.007263 14 1 0 -2.261549 -1.078185 2.050425 15 1 0 -0.732681 -2.135552 -0.175090 16 1 0 -0.723271 2.137227 -0.160421 17 6 0 0.768236 -0.676435 -1.246790 18 1 0 0.292891 -1.366531 -1.943393 19 6 0 0.773066 0.682957 -1.243860 20 1 0 0.302018 1.378467 -1.937944 21 6 0 1.679972 1.134895 -0.148451 22 6 0 1.670336 -1.139223 -0.152056 23 8 0 2.212565 -0.005429 0.487630 24 8 0 2.031979 2.218455 0.284253 25 8 0 2.012455 -2.226992 0.278107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501897 0.7167839 0.5886491 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0438131338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000748 0.000369 0.000329 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699168443344E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9999 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 -0.000063116 -0.000116242 0.000001586 2 6 0.000098889 -0.000344538 0.000063430 3 6 -0.000275873 0.000254367 0.000292861 4 6 -0.000046939 0.000034939 0.000025750 5 1 -0.000019772 0.000028803 -0.000004377 6 1 -0.000006864 0.000014047 0.000003395 7 1 0.000026272 -0.000032689 -0.000012411 8 1 -0.000000068 -0.000002546 -0.000005576 9 6 0.000075793 0.000272024 -0.000178042 10 1 -0.000002409 0.000000209 0.000036389 11 1 -0.000025140 0.000047068 -0.000011243 12 6 0.000214566 -0.000187308 -0.000208859 13 1 0.000020846 -0.000009116 -0.000007610 14 1 0.000013652 -0.000057068 -0.000017818 15 1 0.000034116 0.000052945 -0.000015578 16 1 -0.000028670 0.000014553 0.000042731 17 6 -0.000006196 -0.000054189 -0.000033394 18 1 0.000030652 -0.000096159 -0.000001848 19 6 -0.000116639 0.000129991 0.000073916 20 1 0.000048269 0.000006085 -0.000015325 21 6 -0.000107641 0.000063885 -0.000039946 22 6 0.000122748 -0.000024459 0.000050945 23 8 -0.000012577 0.000013170 -0.000072787 24 8 0.000011061 0.000014651 0.000022144 25 8 0.000015041 -0.000022423 0.000011667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344538 RMS 0.000098773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345730 RMS 0.000044631 Search for a saddle point. Step number 75 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 28 32 39 40 41 43 44 48 49 52 53 58 61 62 66 67 69 70 73 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00994 0.00016 0.00156 0.00220 0.00398 Eigenvalues --- 0.00577 0.01002 0.01213 0.01259 0.01773 Eigenvalues --- 0.01883 0.02550 0.02805 0.02990 0.03223 Eigenvalues --- 0.03518 0.03620 0.03664 0.03713 0.03866 Eigenvalues --- 0.03899 0.04068 0.04135 0.04342 0.04838 Eigenvalues --- 0.05083 0.05194 0.05485 0.05561 0.06356 Eigenvalues --- 0.06873 0.06971 0.07235 0.08111 0.08239 Eigenvalues --- 0.09123 0.09473 0.11045 0.11787 0.14564 Eigenvalues --- 0.17490 0.18901 0.21685 0.27360 0.31301 Eigenvalues --- 0.31581 0.32154 0.32205 0.32304 0.32595 Eigenvalues --- 0.32746 0.33543 0.33687 0.33857 0.34418 Eigenvalues --- 0.34488 0.37080 0.40899 0.41306 0.41809 Eigenvalues --- 0.45558 0.47896 0.54849 0.57762 0.64880 Eigenvalues --- 1.07480 1.13129 1.42938 1.45192 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 0.53239 0.53133 -0.18224 -0.17655 0.16973 D23 D40 D5 D49 D50 1 0.16796 0.16541 -0.16446 -0.16340 -0.15184 RFO step: Lambda0=1.165167011D-07 Lambda=-4.35512863D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00789454 RMS(Int)= 0.00003938 Iteration 2 RMS(Cart)= 0.00004790 RMS(Int)= 0.00001084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72271 0.00012 0.00000 -0.00006 -0.00006 2.72265 R2 2.99896 0.00011 0.00000 0.00026 0.00026 2.99921 R3 2.12621 0.00000 0.00000 -0.00002 -0.00002 2.12619 R4 2.11492 0.00000 0.00000 -0.00009 -0.00009 2.11483 R5 2.72320 0.00025 0.00000 0.00054 0.00054 2.72374 R6 2.07030 0.00000 0.00000 -0.00007 -0.00007 2.07023 R7 5.04140 0.00003 0.00000 0.00196 0.00196 5.04336 R8 2.72236 0.00007 0.00000 0.00004 0.00004 2.72240 R9 2.72330 0.00035 0.00000 0.00076 0.00076 2.72406 R10 2.07041 0.00004 0.00000 0.00000 0.00000 2.07041 R11 5.03910 0.00000 0.00000 0.00319 0.00319 5.04229 R12 2.12615 -0.00001 0.00000 0.00001 0.00001 2.12617 R13 2.11481 -0.00001 0.00000 0.00002 0.00002 2.11482 R14 2.11603 0.00000 0.00000 0.00020 0.00020 2.11623 R15 2.12632 0.00000 0.00000 -0.00008 -0.00008 2.12624 R16 2.99308 -0.00012 0.00000 -0.00009 -0.00009 2.99299 R17 2.11657 0.00001 0.00000 -0.00018 -0.00018 2.11639 R18 2.12622 0.00001 0.00000 0.00001 0.00001 2.12622 R19 2.05923 -0.00006 0.00000 -0.00015 -0.00015 2.05908 R20 2.56890 -0.00011 0.00000 -0.00037 -0.00036 2.56854 R21 2.81968 0.00007 0.00000 0.00004 0.00004 2.81973 R22 2.05917 -0.00003 0.00000 -0.00007 -0.00007 2.05910 R23 2.81984 -0.00004 0.00000 -0.00011 -0.00011 2.81973 R24 2.66485 -0.00003 0.00000 -0.00010 -0.00010 2.66474 R25 2.30302 0.00000 0.00000 0.00002 0.00002 2.30304 R26 2.66492 -0.00007 0.00000 -0.00015 -0.00015 2.66477 R27 2.30309 -0.00002 0.00000 -0.00003 -0.00003 2.30305 A1 1.95974 -0.00001 0.00000 0.00021 0.00016 1.95990 A2 1.93280 0.00001 0.00000 -0.00021 -0.00020 1.93260 A3 1.95664 0.00002 0.00000 0.00037 0.00038 1.95702 A4 1.81439 0.00000 0.00000 0.00005 0.00006 1.81446 A5 1.90979 -0.00002 0.00000 -0.00094 -0.00092 1.90887 A6 1.88387 0.00000 0.00000 0.00050 0.00049 1.88436 A7 2.07551 -0.00001 0.00000 0.00040 0.00039 2.07590 A8 2.11668 0.00000 0.00000 -0.00052 -0.00051 2.11617 A9 1.67895 -0.00001 0.00000 0.00566 0.00567 1.68462 A10 2.09047 0.00001 0.00000 0.00009 0.00009 2.09056 A11 1.93126 -0.00005 0.00000 -0.00677 -0.00678 1.92448 A12 1.07330 0.00003 0.00000 -0.00040 -0.00039 1.07290 A13 2.07768 -0.00004 0.00000 -0.00098 -0.00099 2.07669 A14 2.11490 0.00005 0.00000 0.00102 0.00103 2.11592 A15 1.68817 0.00002 0.00000 -0.00171 -0.00170 1.68647 A16 2.09006 -0.00001 0.00000 -0.00006 -0.00005 2.09001 A17 1.91784 -0.00005 0.00000 0.00285 0.00284 1.92068 A18 1.07481 0.00004 0.00000 -0.00081 -0.00080 1.07401 A19 1.95931 0.00003 0.00000 0.00043 0.00039 1.95970 A20 1.81558 -0.00003 0.00000 -0.00080 -0.00079 1.81479 A21 1.90783 -0.00001 0.00000 0.00062 0.00063 1.90846 A22 1.93254 0.00001 0.00000 0.00015 0.00017 1.93271 A23 1.95736 -0.00001 0.00000 -0.00029 -0.00027 1.95708 A24 1.88466 0.00001 0.00000 -0.00017 -0.00017 1.88449 A25 1.95631 -0.00002 0.00000 -0.00147 -0.00145 1.95486 A26 1.93038 0.00001 0.00000 0.00069 0.00070 1.93108 A27 1.96001 0.00002 0.00000 0.00071 0.00065 1.96066 A28 1.88507 0.00002 0.00000 0.00007 0.00006 1.88513 A29 1.90723 -0.00001 0.00000 0.00095 0.00098 1.90820 A30 1.81855 -0.00003 0.00000 -0.00091 -0.00089 1.81766 A31 1.96108 0.00003 0.00000 -0.00003 -0.00009 1.96099 A32 1.95326 -0.00001 0.00000 0.00089 0.00091 1.95417 A33 1.93201 0.00004 0.00000 -0.00043 -0.00041 1.93160 A34 1.90987 -0.00002 0.00000 -0.00101 -0.00099 1.90888 A35 1.81716 -0.00004 0.00000 0.00003 0.00005 1.81721 A36 1.88427 0.00001 0.00000 0.00049 0.00048 1.88475 A37 1.38252 0.00000 0.00000 0.00080 0.00081 1.38333 A38 1.82332 0.00001 0.00000 -0.00110 -0.00111 1.82221 A39 1.61378 0.00000 0.00000 0.00005 0.00005 1.61383 A40 2.26038 -0.00004 0.00000 -0.00097 -0.00097 2.25941 A41 2.13687 0.00004 0.00000 0.00100 0.00100 2.13787 A42 1.88223 -0.00001 0.00000 -0.00001 -0.00001 1.88222 A43 1.81829 0.00005 0.00000 0.00122 0.00121 1.81950 A44 1.38386 -0.00001 0.00000 0.00026 0.00026 1.38412 A45 1.61878 -0.00005 0.00000 -0.00274 -0.00274 1.61604 A46 2.25927 0.00003 0.00000 0.00080 0.00080 2.26008 A47 1.88242 -0.00002 0.00000 -0.00004 -0.00004 1.88239 A48 2.13768 -0.00001 0.00000 -0.00068 -0.00068 2.13701 A49 1.89205 0.00006 0.00000 0.00016 0.00016 1.89221 A50 2.35388 -0.00002 0.00000 0.00003 0.00003 2.35391 A51 2.03726 -0.00004 0.00000 -0.00019 -0.00019 2.03707 A52 1.89221 0.00002 0.00000 0.00009 0.00009 1.89230 A53 2.35392 0.00001 0.00000 -0.00003 -0.00003 2.35389 A54 2.03705 -0.00003 0.00000 -0.00006 -0.00006 2.03700 A55 1.87582 -0.00005 0.00000 -0.00019 -0.00019 1.87562 D1 -0.79069 0.00001 0.00000 -0.00722 -0.00722 -0.79790 D2 2.31623 -0.00002 0.00000 -0.00818 -0.00818 2.30804 D3 1.26408 -0.00005 0.00000 -0.01143 -0.01143 1.25265 D4 1.22895 0.00001 0.00000 -0.00716 -0.00716 1.22179 D5 -1.94732 -0.00002 0.00000 -0.00812 -0.00813 -1.95545 D6 -2.99947 -0.00006 0.00000 -0.01137 -0.01137 -3.01084 D7 -2.94909 0.00003 0.00000 -0.00642 -0.00641 -2.95550 D8 0.15783 0.00000 0.00000 -0.00738 -0.00738 0.15044 D9 -0.89432 -0.00003 0.00000 -0.01063 -0.01062 -0.90495 D10 -0.02082 0.00000 0.00000 0.01542 0.01542 -0.00540 D11 2.06942 0.00000 0.00000 0.01534 0.01534 2.08476 D12 -2.20432 0.00000 0.00000 0.01502 0.01502 -2.18929 D13 -2.11087 -0.00001 0.00000 0.01553 0.01553 -2.09533 D14 -0.02062 -0.00001 0.00000 0.01545 0.01545 -0.00517 D15 1.98883 -0.00001 0.00000 0.01513 0.01514 2.00396 D16 2.16351 0.00000 0.00000 0.01534 0.01534 2.17885 D17 -2.02943 0.00000 0.00000 0.01527 0.01526 -2.01417 D18 -0.01998 -0.00001 0.00000 0.01494 0.01494 -0.00504 D19 2.97155 -0.00003 0.00000 -0.01067 -0.01068 2.96087 D20 -1.20686 0.00000 0.00000 -0.01110 -0.01110 -1.21796 D21 0.81659 -0.00002 0.00000 -0.01135 -0.01136 0.80523 D22 -0.13589 0.00001 0.00000 -0.00972 -0.00972 -0.14561 D23 1.96888 0.00003 0.00000 -0.01015 -0.01014 1.95875 D24 -2.29086 0.00001 0.00000 -0.01040 -0.01040 -2.30125 D25 1.05383 0.00002 0.00000 -0.01332 -0.01333 1.04050 D26 -3.12458 0.00005 0.00000 -0.01375 -0.01375 -3.13833 D27 -1.10114 0.00003 0.00000 -0.01400 -0.01400 -1.11515 D28 -1.13366 0.00000 0.00000 0.00118 0.00119 -1.13247 D29 1.10481 0.00002 0.00000 0.00200 0.00202 1.10682 D30 -3.03943 0.00002 0.00000 0.00183 0.00184 -3.03758 D31 1.03240 -0.00003 0.00000 0.00202 0.00200 1.03439 D32 -3.01232 -0.00001 0.00000 0.00284 0.00282 -3.00950 D33 -0.87337 -0.00001 0.00000 0.00266 0.00265 -0.87072 D34 3.01386 0.00001 0.00000 0.00495 0.00495 3.01881 D35 -1.03086 0.00003 0.00000 0.00577 0.00577 -1.02509 D36 1.10809 0.00003 0.00000 0.00559 0.00560 1.11369 D37 0.81006 -0.00003 0.00000 -0.00747 -0.00748 0.80258 D38 -1.21063 -0.00001 0.00000 -0.00684 -0.00684 -1.21747 D39 2.96609 -0.00003 0.00000 -0.00654 -0.00655 2.95954 D40 -2.29576 -0.00001 0.00000 -0.00712 -0.00712 -2.30288 D41 1.96674 0.00001 0.00000 -0.00649 -0.00649 1.96025 D42 -0.13973 -0.00001 0.00000 -0.00619 -0.00620 -0.14593 D43 -1.23559 0.00003 0.00000 -0.00936 -0.00936 -1.24495 D44 3.02691 0.00005 0.00000 -0.00873 -0.00872 3.01818 D45 0.92044 0.00004 0.00000 -0.00843 -0.00843 0.91200 D46 -0.78506 0.00001 0.00000 -0.01107 -0.01107 -0.79613 D47 -2.94201 0.00003 0.00000 -0.01040 -0.01039 -2.95240 D48 1.23835 0.00000 0.00000 -0.01133 -0.01132 1.22703 D49 2.32127 -0.00001 0.00000 -0.01139 -0.01139 2.30988 D50 0.16433 0.00001 0.00000 -0.01072 -0.01071 0.15361 D51 -1.93850 -0.00002 0.00000 -0.01164 -0.01165 -1.95015 D52 1.13613 -0.00003 0.00000 -0.01178 -0.01178 1.12435 D53 -1.02081 -0.00001 0.00000 -0.01111 -0.01110 -1.03192 D54 -3.12364 -0.00004 0.00000 -0.01203 -0.01204 -3.13568 D55 -1.10404 -0.00001 0.00000 0.00026 0.00025 -1.10379 D56 1.13513 -0.00004 0.00000 -0.00056 -0.00056 1.13456 D57 3.03995 -0.00005 0.00000 -0.00070 -0.00071 3.03924 D58 3.01099 0.00005 0.00000 0.00114 0.00115 3.01214 D59 -1.03302 0.00002 0.00000 0.00032 0.00034 -1.03269 D60 0.87180 0.00001 0.00000 0.00018 0.00019 0.87199 D61 1.02399 0.00004 0.00000 0.00256 0.00256 1.02655 D62 -3.02003 0.00000 0.00000 0.00174 0.00175 -3.01828 D63 -1.11520 -0.00001 0.00000 0.00160 0.00160 -1.11360 D64 -0.02690 0.00002 0.00000 0.01929 0.01929 -0.00761 D65 2.15407 0.00001 0.00000 0.01967 0.01967 2.17374 D66 -2.11841 -0.00001 0.00000 0.01980 0.01980 -2.09861 D67 -2.20909 0.00003 0.00000 0.01997 0.01998 -2.18911 D68 -0.02811 0.00002 0.00000 0.02035 0.02035 -0.00776 D69 1.98259 0.00000 0.00000 0.02048 0.02049 2.00308 D70 2.06295 0.00003 0.00000 0.01993 0.01993 2.08287 D71 -2.03926 0.00002 0.00000 0.02031 0.02030 -2.01896 D72 -0.02856 0.00000 0.00000 0.02044 0.02044 -0.00812 D73 -0.00229 0.00002 0.00000 0.00092 0.00092 -0.00137 D74 -1.53273 -0.00001 0.00000 -0.00059 -0.00059 -1.53332 D75 1.70227 -0.00002 0.00000 -0.00165 -0.00165 1.70062 D76 1.53075 0.00003 0.00000 0.00085 0.00085 1.53160 D77 0.00030 0.00000 0.00000 -0.00065 -0.00065 -0.00035 D78 -3.04788 -0.00001 0.00000 -0.00172 -0.00172 -3.04960 D79 -1.70313 0.00002 0.00000 0.00126 0.00126 -1.70187 D80 3.04961 -0.00002 0.00000 -0.00025 -0.00025 3.04936 D81 0.00143 -0.00002 0.00000 -0.00131 -0.00131 0.00012 D82 -1.85829 0.00002 0.00000 0.00305 0.00306 -1.85523 D83 1.28098 0.00000 0.00000 0.00335 0.00336 1.28434 D84 3.04998 0.00002 0.00000 0.00215 0.00215 3.05213 D85 -0.09393 0.00000 0.00000 0.00245 0.00245 -0.09148 D86 -0.00727 0.00004 0.00000 0.00190 0.00190 -0.00538 D87 3.13200 0.00001 0.00000 0.00220 0.00220 3.13420 D88 1.85232 0.00004 0.00000 0.00064 0.00064 1.85295 D89 -1.28715 0.00002 0.00000 0.00048 0.00047 -1.28668 D90 0.00487 0.00000 0.00000 0.00031 0.00031 0.00518 D91 -3.13460 -0.00002 0.00000 0.00015 0.00015 -3.13445 D92 -3.05124 -0.00001 0.00000 -0.00075 -0.00075 -3.05199 D93 0.09248 -0.00002 0.00000 -0.00092 -0.00092 0.09156 D94 -0.00934 0.00002 0.00000 0.00088 0.00088 -0.00846 D95 3.13057 0.00004 0.00000 0.00101 0.00101 3.13158 D96 0.01020 -0.00004 0.00000 -0.00167 -0.00167 0.00853 D97 -3.12955 -0.00002 0.00000 -0.00191 -0.00191 -3.13146 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.040833 0.001800 NO RMS Displacement 0.007895 0.001200 NO Predicted change in Energy=-2.140591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.002851 -2.284575 -2.829365 2 6 0 3.428886 -2.331446 -3.029438 3 6 0 2.475005 0.172176 -3.093458 4 6 0 1.437360 -0.802218 -2.871491 5 1 0 1.465427 -2.804121 -3.670300 6 1 0 1.695517 -2.771969 -1.869979 7 1 0 0.710576 -0.812865 -3.730306 8 1 0 0.861169 -0.598435 -1.933997 9 6 0 4.010052 -1.550799 -4.092595 10 1 0 5.127859 -1.523644 -4.030476 11 1 0 3.727585 -1.974540 -5.095910 12 6 0 3.450687 -0.069434 -4.126716 13 1 0 4.305728 0.651838 -4.072411 14 1 0 2.981855 0.023513 -5.145302 15 1 0 2.553102 1.070661 -2.471365 16 1 0 4.076159 -2.920348 -2.370351 17 6 0 3.615720 -0.039909 -0.690660 18 1 0 2.629020 0.331167 -0.414985 19 6 0 4.101484 -1.308927 -0.657785 20 1 0 3.610404 -2.231133 -0.348484 21 6 0 5.548950 -1.254095 -1.015989 22 6 0 4.736325 0.868896 -1.071163 23 8 0 5.898380 0.091209 -1.253677 24 8 0 6.435989 -2.080622 -1.139617 25 8 0 4.847436 2.069646 -1.247624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440764 0.000000 3 C 2.515611 2.679946 0.000000 4 C 1.587116 2.515882 1.440631 0.000000 5 H 1.125132 2.118796 3.195361 2.155573 0.000000 6 H 1.119120 2.131426 3.282148 2.224768 1.815249 7 H 2.155829 3.191632 2.118747 1.125118 2.130376 8 H 2.224453 3.285801 2.131351 1.119116 2.871397 9 C 2.482545 1.441341 2.514615 2.944522 2.867797 10 H 3.433272 2.130992 3.285033 3.934905 3.896505 11 H 2.864970 2.118232 3.191733 3.401104 2.799630 12 C 2.947235 2.514198 1.441511 2.483152 3.409998 13 H 3.933310 3.279730 2.130721 3.432786 4.491398 14 H 3.413104 3.197272 2.118741 2.870106 3.531387 15 H 3.418852 3.557074 1.095616 2.216451 4.199335 16 H 2.216643 1.095520 3.556724 3.420655 2.918784 17 C 3.494844 3.279624 2.668267 3.175279 4.598139 18 H 3.614336 3.816367 2.687604 2.956186 4.667017 19 C 3.173627 2.668834 3.282012 3.500687 4.273131 20 H 2.956662 2.688964 3.820982 3.623463 3.995459 21 C 4.114005 3.115981 3.974829 4.533459 5.111077 22 C 4.528524 3.973214 3.112662 4.113025 5.562853 23 O 4.827244 3.888571 3.887268 4.828689 5.820144 24 O 4.748637 3.560478 4.958022 5.442425 5.624436 25 O 5.436250 4.955478 3.554705 4.744804 6.407881 6 7 8 9 10 6 H 0.000000 7 H 2.875589 0.000000 8 H 2.329052 1.815319 0.000000 9 C 3.433416 3.400344 3.934717 0.000000 10 H 4.243470 4.484160 4.843127 1.119861 0.000000 11 H 3.895103 3.509517 4.484161 1.125160 1.816376 12 C 3.934105 2.866712 3.434161 1.583823 2.221912 13 H 4.835945 3.897115 4.242756 2.222486 2.326023 14 H 4.494121 2.803649 3.898283 2.154957 2.870865 15 H 3.982829 2.920189 2.436654 3.409273 3.973741 16 H 2.437180 4.197394 3.989718 2.201399 2.410989 17 C 3.541487 4.275134 3.073335 3.743187 3.955048 18 H 3.552167 3.997572 2.509353 4.355899 4.770355 19 C 3.065711 4.602686 3.554315 3.444529 3.531939 20 H 2.504844 4.675169 3.569011 3.826348 4.044783 21 C 4.228734 5.565255 4.821609 3.452788 3.055668 22 C 4.810460 5.109405 4.232538 3.938457 3.825582 23 O 5.122663 5.819309 5.129516 3.784367 3.303342 24 O 4.845974 6.410868 5.822931 3.858233 3.221566 25 O 5.810607 5.620159 4.845625 4.680032 4.553530 11 12 13 14 15 11 H 0.000000 12 C 2.155328 0.000000 13 H 2.877440 1.119946 0.000000 14 H 2.133252 1.125149 1.816185 0.000000 15 H 4.188185 2.201286 2.410489 2.903496 0.000000 16 H 2.905982 3.406427 3.963613 4.190963 4.272946 17 C 4.812643 3.440144 3.520066 4.499960 2.352326 18 H 5.332371 3.822638 4.036204 4.753424 2.186622 19 C 4.503309 3.740770 3.942840 4.813188 3.368828 20 H 4.755799 4.355857 4.760528 5.337412 4.065262 21 C 4.525723 3.934813 3.810498 5.027274 4.061738 22 C 5.030036 3.445247 3.039739 4.515689 2.601488 23 O 4.872620 3.777746 3.285743 4.863687 3.692287 24 O 4.795722 4.677570 4.539342 5.692445 5.175031 25 O 5.693752 3.849122 3.206719 4.781103 2.785585 16 17 18 19 20 16 H 0.000000 17 C 3.366050 0.000000 18 H 4.060790 1.089620 0.000000 19 C 2.351638 1.359211 2.217433 0.000000 20 H 2.186296 2.217786 2.744616 1.089629 0.000000 21 C 2.603807 2.305963 3.376426 1.492137 2.271151 22 C 4.059813 1.492134 2.271664 2.305823 3.376410 23 O 3.692821 2.354722 3.383741 2.354634 3.383413 24 O 2.790813 3.509984 4.564518 2.505511 2.938107 25 O 5.172565 2.505505 2.938872 3.509859 4.564582 21 22 23 24 25 21 C 0.000000 22 C 2.273872 0.000000 23 O 1.410120 1.410135 0.000000 24 O 1.218716 3.404879 2.240286 0.000000 25 O 3.404854 1.218723 2.240254 4.445210 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.369135 0.794420 -0.813161 2 6 0 -1.420471 1.340786 0.123493 3 6 0 -1.421429 -1.339160 0.123850 4 6 0 -2.372688 -0.792689 -0.809903 5 1 0 -3.420456 1.068822 -0.521014 6 1 0 -2.193008 1.163072 -1.855037 7 1 0 -3.423598 -1.061529 -0.511232 8 1 0 -2.203445 -1.165953 -1.851272 9 6 0 -1.360832 0.793116 1.455396 10 1 0 -0.470951 1.166853 2.023306 11 1 0 -2.284405 1.064878 2.037756 12 6 0 -1.355410 -0.790698 1.455309 13 1 0 -0.458754 -1.159126 2.016155 14 1 0 -2.272436 -1.068328 2.045178 15 1 0 -0.729767 -2.136159 -0.170719 16 1 0 -0.726965 2.136786 -0.169080 17 6 0 0.770264 -0.678577 -1.247194 18 1 0 0.295924 -1.369776 -1.943268 19 6 0 0.772712 0.680631 -1.246478 20 1 0 0.301366 1.374835 -1.941608 21 6 0 1.676704 1.135873 -0.150108 22 6 0 1.672529 -1.137995 -0.151147 23 8 0 2.210463 -0.002327 0.488671 24 8 0 2.025933 2.220726 0.281636 25 8 0 2.017733 -2.224476 0.279754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1502303 0.7169537 0.5887561 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0562240342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000500 -0.000291 -0.000498 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699400509387E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9999 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 0.000057293 -0.000100138 0.000015793 2 6 -0.000039650 -0.000107483 -0.000073033 3 6 0.000061539 0.000096467 -0.000095622 4 6 -0.000021076 0.000088517 0.000021554 5 1 -0.000006877 0.000013366 0.000002432 6 1 0.000005604 -0.000001007 0.000003247 7 1 0.000012987 -0.000014238 -0.000006791 8 1 -0.000004196 -0.000002889 0.000000416 9 6 -0.000012778 0.000125191 0.000015508 10 1 -0.000002324 0.000010256 -0.000001719 11 1 0.000000242 -0.000000081 0.000000621 12 6 -0.000026910 -0.000104855 0.000050648 13 1 -0.000004508 -0.000007736 0.000010769 14 1 -0.000011123 -0.000000026 0.000010207 15 1 0.000000243 -0.000025761 0.000007561 16 1 0.000008847 0.000010845 0.000030639 17 6 -0.000060059 -0.000024305 0.000029589 18 1 0.000007764 0.000032408 -0.000006151 19 6 -0.000018481 -0.000085015 0.000026340 20 1 -0.000030774 0.000014992 -0.000005012 21 6 0.000055802 -0.000019675 -0.000019135 22 6 0.000024670 0.000080290 0.000000405 23 8 0.000000580 0.000013665 -0.000023043 24 8 0.000005684 -0.000010108 0.000004222 25 8 -0.000002500 0.000017319 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125191 RMS 0.000040702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092708 RMS 0.000017528 Search for a saddle point. Step number 76 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 28 32 39 40 43 44 48 49 52 53 58 61 62 66 67 68 69 70 74 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01019 0.00010 0.00147 0.00227 0.00386 Eigenvalues --- 0.00569 0.00996 0.01206 0.01241 0.01763 Eigenvalues --- 0.01863 0.02539 0.02799 0.02998 0.03211 Eigenvalues --- 0.03532 0.03618 0.03664 0.03709 0.03869 Eigenvalues --- 0.03898 0.04076 0.04145 0.04345 0.04848 Eigenvalues --- 0.05082 0.05210 0.05476 0.05563 0.06354 Eigenvalues --- 0.06871 0.06972 0.07235 0.08110 0.08239 Eigenvalues --- 0.09135 0.09469 0.11046 0.11791 0.14557 Eigenvalues --- 0.17494 0.18899 0.21685 0.27366 0.31309 Eigenvalues --- 0.31593 0.32156 0.32205 0.32304 0.32595 Eigenvalues --- 0.32746 0.33546 0.33687 0.33873 0.34419 Eigenvalues --- 0.34489 0.37112 0.40916 0.41376 0.41899 Eigenvalues --- 0.45563 0.47946 0.54851 0.57793 0.64907 Eigenvalues --- 1.07465 1.13026 1.42919 1.45142 Eigenvectors required to have negative eigenvalues: R7 R11 D23 D51 D5 1 0.53449 0.52571 0.17847 -0.17559 -0.17411 A18 D2 D41 A12 D49 1 -0.17147 -0.16007 0.15874 -0.15702 -0.15625 RFO step: Lambda0=1.662656890D-08 Lambda=-7.03060041D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00499853 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72265 -0.00003 0.00000 -0.00021 -0.00021 2.72244 R2 2.99921 0.00009 0.00000 0.00018 0.00018 2.99940 R3 2.12619 0.00000 0.00000 -0.00001 -0.00001 2.12618 R4 2.11483 0.00000 0.00000 -0.00004 -0.00004 2.11479 R5 2.72374 0.00003 0.00000 0.00021 0.00021 2.72395 R6 2.07023 0.00002 0.00000 0.00008 0.00008 2.07031 R7 5.04336 0.00001 0.00000 -0.00274 -0.00274 5.04063 R8 2.72240 0.00001 0.00000 0.00014 0.00014 2.72254 R9 2.72406 -0.00008 0.00000 -0.00031 -0.00031 2.72375 R10 2.07041 -0.00002 0.00000 -0.00010 -0.00010 2.07031 R11 5.04229 0.00000 0.00000 0.00060 0.00060 5.04289 R12 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12615 R13 2.11482 0.00000 0.00000 0.00002 0.00002 2.11484 R14 2.11623 0.00000 0.00000 0.00016 0.00016 2.11639 R15 2.12624 0.00000 0.00000 0.00002 0.00002 2.12627 R16 2.99299 -0.00006 0.00000 -0.00052 -0.00052 2.99248 R17 2.11639 -0.00001 0.00000 -0.00008 -0.00008 2.11631 R18 2.12622 0.00000 0.00000 0.00004 0.00004 2.12627 R19 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 R20 2.56854 0.00007 0.00000 0.00022 0.00022 2.56875 R21 2.81973 0.00006 0.00000 0.00019 0.00019 2.81991 R22 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 R23 2.81973 0.00006 0.00000 0.00011 0.00011 2.81984 R24 2.66474 0.00004 0.00000 0.00004 0.00004 2.66478 R25 2.30304 0.00001 0.00000 0.00001 0.00001 2.30305 R26 2.66477 0.00002 0.00000 0.00006 0.00006 2.66483 R27 2.30305 0.00002 0.00000 0.00000 0.00000 2.30305 A1 1.95990 -0.00002 0.00000 0.00006 0.00004 1.95994 A2 1.93260 0.00001 0.00000 -0.00009 -0.00008 1.93251 A3 1.95702 0.00000 0.00000 0.00018 0.00018 1.95720 A4 1.81446 -0.00001 0.00000 -0.00003 -0.00002 1.81443 A5 1.90887 0.00001 0.00000 -0.00038 -0.00037 1.90850 A6 1.88436 0.00000 0.00000 0.00025 0.00025 1.88461 A7 2.07590 -0.00001 0.00000 0.00036 0.00035 2.07625 A8 2.11617 0.00000 0.00000 -0.00016 -0.00016 2.11601 A9 1.68462 0.00000 0.00000 0.00146 0.00146 1.68608 A10 2.09056 0.00001 0.00000 -0.00018 -0.00017 2.09039 A11 1.92448 -0.00002 0.00000 -0.00263 -0.00263 1.92185 A12 1.07290 0.00000 0.00000 0.00128 0.00128 1.07419 A13 2.07669 -0.00002 0.00000 -0.00036 -0.00036 2.07633 A14 2.11592 0.00000 0.00000 -0.00011 -0.00011 2.11582 A15 1.68647 0.00000 0.00000 -0.00266 -0.00266 1.68381 A16 2.09001 0.00002 0.00000 0.00044 0.00044 2.09046 A17 1.92068 0.00000 0.00000 0.00274 0.00274 1.92342 A18 1.07401 0.00000 0.00000 -0.00039 -0.00039 1.07363 A19 1.95970 0.00000 0.00000 0.00018 0.00017 1.95987 A20 1.81479 -0.00002 0.00000 -0.00040 -0.00040 1.81439 A21 1.90846 0.00000 0.00000 0.00031 0.00032 1.90878 A22 1.93271 0.00000 0.00000 0.00015 0.00015 1.93285 A23 1.95708 0.00000 0.00000 -0.00017 -0.00016 1.95692 A24 1.88449 0.00000 0.00000 -0.00009 -0.00009 1.88440 A25 1.95486 0.00001 0.00000 -0.00063 -0.00062 1.95424 A26 1.93108 -0.00001 0.00000 0.00015 0.00016 1.93124 A27 1.96066 0.00001 0.00000 0.00056 0.00054 1.96120 A28 1.88513 0.00000 0.00000 -0.00035 -0.00035 1.88478 A29 1.90820 -0.00002 0.00000 0.00041 0.00042 1.90862 A30 1.81766 0.00000 0.00000 -0.00014 -0.00014 1.81753 A31 1.96099 0.00004 0.00000 -0.00002 -0.00005 1.96094 A32 1.95417 -0.00002 0.00000 0.00036 0.00036 1.95453 A33 1.93160 -0.00001 0.00000 -0.00054 -0.00053 1.93106 A34 1.90888 -0.00001 0.00000 -0.00062 -0.00061 1.90827 A35 1.81721 -0.00001 0.00000 0.00062 0.00063 1.81784 A36 1.88475 0.00001 0.00000 0.00022 0.00022 1.88497 A37 1.38333 0.00001 0.00000 0.00015 0.00015 1.38348 A38 1.82221 -0.00001 0.00000 -0.00127 -0.00127 1.82094 A39 1.61383 -0.00001 0.00000 0.00125 0.00125 1.61508 A40 2.25941 0.00002 0.00000 0.00062 0.00062 2.26003 A41 2.13787 -0.00003 0.00000 -0.00067 -0.00067 2.13721 A42 1.88222 0.00001 0.00000 0.00003 0.00003 1.88225 A43 1.81950 0.00001 0.00000 0.00147 0.00147 1.82097 A44 1.38412 0.00000 0.00000 -0.00011 -0.00011 1.38401 A45 1.61604 0.00000 0.00000 -0.00138 -0.00137 1.61466 A46 2.26008 0.00000 0.00000 -0.00056 -0.00056 2.25952 A47 1.88239 -0.00002 0.00000 -0.00004 -0.00004 1.88234 A48 2.13701 0.00002 0.00000 0.00061 0.00061 2.13761 A49 1.89221 0.00000 0.00000 -0.00001 -0.00001 1.89220 A50 2.35391 0.00000 0.00000 -0.00002 -0.00002 2.35389 A51 2.03707 0.00001 0.00000 0.00003 0.00003 2.03710 A52 1.89230 -0.00002 0.00000 -0.00009 -0.00009 1.89221 A53 2.35389 0.00000 0.00000 0.00000 0.00000 2.35389 A54 2.03700 0.00001 0.00000 0.00009 0.00009 2.03708 A55 1.87562 0.00003 0.00000 0.00012 0.00012 1.87574 D1 -0.79790 0.00003 0.00000 -0.00394 -0.00394 -0.80184 D2 2.30804 0.00000 0.00000 -0.00351 -0.00351 2.30453 D3 1.25265 0.00000 0.00000 -0.00599 -0.00599 1.24666 D4 1.22179 0.00001 0.00000 -0.00400 -0.00400 1.21779 D5 -1.95545 -0.00001 0.00000 -0.00357 -0.00357 -1.95902 D6 -3.01084 -0.00002 0.00000 -0.00605 -0.00605 -3.01689 D7 -2.95550 0.00002 0.00000 -0.00362 -0.00362 -2.95912 D8 0.15044 0.00000 0.00000 -0.00319 -0.00319 0.14725 D9 -0.90495 -0.00001 0.00000 -0.00567 -0.00567 -0.91062 D10 -0.00540 0.00000 0.00000 0.00955 0.00955 0.00414 D11 2.08476 0.00000 0.00000 0.00957 0.00957 2.09433 D12 -2.18929 -0.00001 0.00000 0.00940 0.00940 -2.17990 D13 -2.09533 0.00000 0.00000 0.00964 0.00964 -2.08569 D14 -0.00517 0.00000 0.00000 0.00966 0.00966 0.00449 D15 2.00396 0.00000 0.00000 0.00949 0.00949 2.01345 D16 2.17885 0.00000 0.00000 0.00954 0.00953 2.18839 D17 -2.01417 0.00000 0.00000 0.00956 0.00956 -2.00462 D18 -0.00504 -0.00001 0.00000 0.00939 0.00939 0.00435 D19 2.96087 -0.00001 0.00000 -0.00692 -0.00692 2.95395 D20 -1.21796 -0.00001 0.00000 -0.00768 -0.00768 -1.22564 D21 0.80523 -0.00001 0.00000 -0.00741 -0.00742 0.79781 D22 -0.14561 0.00001 0.00000 -0.00734 -0.00734 -0.15295 D23 1.95875 0.00001 0.00000 -0.00810 -0.00810 1.95065 D24 -2.30125 0.00001 0.00000 -0.00784 -0.00784 -2.30909 D25 1.04050 0.00000 0.00000 -0.00711 -0.00711 1.03339 D26 -3.13833 0.00000 0.00000 -0.00787 -0.00787 3.13699 D27 -1.11515 0.00001 0.00000 -0.00760 -0.00760 -1.12275 D28 -1.13247 -0.00001 0.00000 -0.00139 -0.00139 -1.13386 D29 1.10682 -0.00001 0.00000 -0.00205 -0.00205 1.10478 D30 -3.03758 0.00000 0.00000 -0.00115 -0.00115 -3.03874 D31 1.03439 -0.00003 0.00000 -0.00124 -0.00125 1.03314 D32 -3.00950 -0.00003 0.00000 -0.00190 -0.00191 -3.01140 D33 -0.87072 -0.00001 0.00000 -0.00101 -0.00101 -0.87173 D34 3.01881 -0.00001 0.00000 -0.00011 -0.00011 3.01870 D35 -1.02509 -0.00001 0.00000 -0.00076 -0.00076 -1.02585 D36 1.11369 0.00001 0.00000 0.00013 0.00013 1.11382 D37 0.80258 -0.00002 0.00000 -0.00492 -0.00492 0.79766 D38 -1.21747 0.00000 0.00000 -0.00462 -0.00463 -1.22209 D39 2.95954 -0.00001 0.00000 -0.00450 -0.00450 2.95504 D40 -2.30288 0.00000 0.00000 -0.00417 -0.00417 -2.30705 D41 1.96025 0.00001 0.00000 -0.00387 -0.00387 1.95638 D42 -0.14593 0.00001 0.00000 -0.00374 -0.00374 -0.14967 D43 -1.24495 -0.00001 0.00000 -0.00629 -0.00628 -1.25124 D44 3.01818 0.00001 0.00000 -0.00599 -0.00599 3.01220 D45 0.91200 0.00000 0.00000 -0.00586 -0.00586 0.90614 D46 -0.79613 0.00001 0.00000 -0.00655 -0.00655 -0.80268 D47 -2.95240 0.00001 0.00000 -0.00599 -0.00598 -2.95838 D48 1.22703 0.00001 0.00000 -0.00614 -0.00614 1.22089 D49 2.30988 -0.00001 0.00000 -0.00730 -0.00730 2.30258 D50 0.15361 -0.00001 0.00000 -0.00674 -0.00674 0.14688 D51 -1.95015 0.00000 0.00000 -0.00689 -0.00689 -1.95704 D52 1.12435 -0.00001 0.00000 -0.00821 -0.00821 1.11614 D53 -1.03192 0.00000 0.00000 -0.00764 -0.00764 -1.03956 D54 -3.13568 0.00000 0.00000 -0.00779 -0.00780 3.13971 D55 -1.10379 -0.00002 0.00000 -0.00197 -0.00197 -1.10576 D56 1.13456 0.00000 0.00000 -0.00125 -0.00125 1.13331 D57 3.03924 0.00001 0.00000 -0.00103 -0.00103 3.03821 D58 3.01214 0.00000 0.00000 -0.00124 -0.00124 3.01091 D59 -1.03269 0.00002 0.00000 -0.00052 -0.00051 -1.03320 D60 0.87199 0.00003 0.00000 -0.00031 -0.00030 0.87169 D61 1.02655 -0.00002 0.00000 -0.00050 -0.00050 1.02605 D62 -3.01828 0.00000 0.00000 0.00022 0.00022 -3.01806 D63 -1.11360 0.00001 0.00000 0.00043 0.00043 -1.11317 D64 -0.00761 0.00001 0.00000 0.01197 0.01197 0.00436 D65 2.17374 0.00001 0.00000 0.01195 0.01195 2.18569 D66 -2.09861 0.00001 0.00000 0.01224 0.01225 -2.08636 D67 -2.18911 0.00000 0.00000 0.01207 0.01207 -2.17704 D68 -0.00776 0.00000 0.00000 0.01205 0.01205 0.00429 D69 2.00308 0.00000 0.00000 0.01234 0.01235 2.01543 D70 2.08287 0.00001 0.00000 0.01236 0.01236 2.09523 D71 -2.01896 0.00000 0.00000 0.01234 0.01234 -2.00663 D72 -0.00812 0.00001 0.00000 0.01263 0.01263 0.00451 D73 -0.00137 -0.00001 0.00000 0.00193 0.00193 0.00055 D74 -1.53332 -0.00001 0.00000 0.00100 0.00100 -1.53232 D75 1.70062 -0.00001 0.00000 0.00094 0.00094 1.70155 D76 1.53160 0.00000 0.00000 0.00123 0.00123 1.53283 D77 -0.00035 0.00000 0.00000 0.00030 0.00030 -0.00005 D78 -3.04960 0.00000 0.00000 0.00024 0.00024 -3.04936 D79 -1.70187 0.00000 0.00000 0.00101 0.00101 -1.70086 D80 3.04936 0.00000 0.00000 0.00008 0.00008 3.04944 D81 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D82 -1.85523 0.00002 0.00000 0.00106 0.00107 -1.85416 D83 1.28434 0.00001 0.00000 0.00123 0.00123 1.28557 D84 3.05213 0.00001 0.00000 0.00004 0.00004 3.05217 D85 -0.09148 0.00000 0.00000 0.00020 0.00020 -0.09129 D86 -0.00538 0.00000 0.00000 0.00016 0.00016 -0.00522 D87 3.13420 0.00000 0.00000 0.00032 0.00032 3.13452 D88 1.85295 0.00000 0.00000 0.00088 0.00088 1.85383 D89 -1.28668 0.00000 0.00000 0.00112 0.00112 -1.28556 D90 0.00518 0.00000 0.00000 -0.00020 -0.00020 0.00499 D91 -3.13445 0.00000 0.00000 0.00004 0.00005 -3.13440 D92 -3.05199 -0.00001 0.00000 -0.00018 -0.00018 -3.05217 D93 0.09156 0.00000 0.00000 0.00006 0.00006 0.09163 D94 -0.00846 0.00000 0.00000 0.00029 0.00029 -0.00817 D95 3.13158 0.00000 0.00000 0.00010 0.00010 3.13168 D96 0.00853 0.00000 0.00000 -0.00028 -0.00028 0.00825 D97 -3.13146 0.00000 0.00000 -0.00041 -0.00040 -3.13187 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.024508 0.001800 NO RMS Displacement 0.004998 0.001200 NO Predicted change in Energy=-3.432688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.003138 -2.285000 -2.832403 2 6 0 3.429557 -2.331146 -3.029063 3 6 0 2.474633 0.172432 -3.094005 4 6 0 1.438066 -0.802201 -2.867624 5 1 0 1.467815 -2.799614 -3.677692 6 1 0 1.693051 -2.777356 -1.876466 7 1 0 0.705915 -0.811028 -3.721877 8 1 0 0.867734 -0.599969 -1.926204 9 6 0 4.013608 -1.548617 -4.089399 10 1 0 5.130896 -1.516037 -4.019520 11 1 0 3.740554 -1.975236 -5.094114 12 6 0 3.446941 -0.070483 -4.129908 13 1 0 4.299067 0.654715 -4.083529 14 1 0 2.972844 0.014668 -5.146762 15 1 0 2.554531 1.071326 -2.472828 16 1 0 4.075216 -2.921408 -2.369541 17 6 0 3.615920 -0.038368 -0.691012 18 1 0 2.630111 0.335126 -0.415385 19 6 0 4.099377 -1.308395 -0.658352 20 1 0 3.606023 -2.229455 -0.349273 21 6 0 5.547055 -1.256081 -1.016324 22 6 0 4.738303 0.868548 -1.071169 23 8 0 5.898882 0.088644 -1.253879 24 8 0 6.432604 -2.084202 -1.140045 25 8 0 4.851689 2.069166 -1.247068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440651 0.000000 3 C 2.515892 2.680298 0.000000 4 C 1.587212 2.515903 1.440704 0.000000 5 H 1.125128 2.118635 3.191776 2.155634 0.000000 6 H 1.119099 2.131439 3.285501 2.224555 1.815390 7 H 2.155585 3.195149 2.118911 1.125110 2.130004 8 H 2.224785 3.282713 2.131311 1.119127 2.875108 9 C 2.482799 1.441451 2.514212 2.946742 2.866280 10 H 3.432699 2.130719 3.280737 3.933626 3.896483 11 H 2.868782 2.118450 3.196164 3.410971 2.801999 12 C 2.944855 2.514509 1.441348 2.482811 3.401411 13 H 3.934277 3.283796 2.130802 3.433127 4.484762 14 H 3.403684 3.193130 2.118234 2.866582 3.513327 15 H 3.420271 3.556948 1.095561 2.216407 4.197240 16 H 2.216475 1.095561 3.557886 3.419603 2.919697 17 C 3.497710 3.279946 2.668585 3.172400 4.599902 18 H 3.619410 3.818302 2.688056 2.954312 4.671207 19 C 3.174031 2.667386 3.281013 3.495668 4.273789 20 H 2.956054 2.687518 3.818724 3.616515 3.996922 21 C 4.112927 3.112986 3.974567 4.529582 5.109362 22 C 4.530777 3.972934 3.114585 4.112203 5.562865 23 O 4.827292 3.886416 3.888259 4.826661 5.818184 24 O 4.746005 3.556355 4.957407 5.438149 5.621441 25 O 5.439328 4.955876 3.557972 4.745921 6.408085 6 7 8 9 10 6 H 0.000000 7 H 2.871658 0.000000 8 H 2.329085 1.815260 0.000000 9 C 3.433927 3.408804 3.933938 0.000000 10 H 4.242921 4.490666 4.836910 1.119945 0.000000 11 H 3.897297 3.528095 4.492227 1.125172 1.816222 12 C 3.934626 2.868470 3.433507 1.583550 2.222052 13 H 4.841648 3.897427 4.242915 2.221755 2.325554 14 H 4.486435 2.801971 3.896313 2.155241 2.875920 15 H 3.988752 2.919034 2.436659 3.406803 3.965395 16 H 2.436920 4.199370 3.984165 2.201423 2.410800 17 C 3.550321 4.272151 3.064901 3.740060 3.944315 18 H 3.563759 3.993631 2.502589 4.354415 4.761357 19 C 3.071165 4.598711 3.542998 3.440516 3.522016 20 H 2.508381 4.668727 3.555300 3.823376 4.037934 21 C 4.231722 5.563698 4.811904 3.446859 3.043017 22 C 4.818161 5.109538 4.227166 3.934156 3.812236 23 O 5.127434 5.819564 5.122369 3.778235 3.288400 24 O 4.846250 6.409508 5.812811 3.851893 3.210706 25 O 5.819098 5.622067 4.843284 4.676492 4.540718 11 12 13 14 15 11 H 0.000000 12 C 2.154990 0.000000 13 H 2.872257 1.119903 0.000000 14 H 2.133510 1.125171 1.816313 0.000000 15 H 4.190385 2.201372 2.410670 2.905415 0.000000 16 H 2.903539 3.409016 3.971967 4.189119 4.273766 17 C 4.811891 3.443195 3.529338 4.502229 2.352198 18 H 5.334919 3.824841 4.042627 4.754586 2.186499 19 C 4.499935 3.742967 3.952913 4.813045 3.367780 20 H 4.753550 4.356565 4.769006 5.334126 4.063283 21 C 4.517632 3.938341 3.823136 5.030098 4.061210 22 C 5.026598 3.450403 3.051715 4.522876 2.602812 23 O 4.864707 3.782707 3.299509 4.870493 3.692720 24 O 4.784732 4.680654 4.551675 5.694644 5.174274 25 O 5.691359 3.855150 3.217386 4.791516 2.788388 16 17 18 19 20 16 H 0.000000 17 C 3.367542 0.000000 18 H 4.063504 1.089626 0.000000 19 C 2.351716 1.359326 2.217867 0.000000 20 H 2.186418 2.217599 2.744785 1.089624 0.000000 21 C 2.602081 2.306066 3.376630 1.492197 2.271568 22 C 4.060693 1.492234 2.271358 2.306019 3.376509 23 O 3.692002 2.354755 3.383591 2.354695 3.383652 24 O 2.787446 3.510096 4.564781 2.505564 2.938703 25 O 5.173846 2.505598 2.938367 3.510054 4.564631 21 22 23 24 25 21 C 0.000000 22 C 2.274013 0.000000 23 O 1.410142 1.410169 0.000000 24 O 1.218723 3.405015 2.240330 0.000000 25 O 3.405003 1.218720 2.240340 4.445358 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.370698 0.794809 -0.810232 2 6 0 -1.419554 1.340267 0.124261 3 6 0 -1.421843 -1.340029 0.123500 4 6 0 -2.369794 -0.792400 -0.813047 5 1 0 -3.421465 1.065103 -0.512334 6 1 0 -2.200146 1.167538 -1.851561 7 1 0 -3.421571 -1.064885 -0.520835 8 1 0 -2.194303 -1.161537 -1.854866 9 6 0 -1.355539 0.791292 1.455542 10 1 0 -0.459916 1.159690 2.018053 11 1 0 -2.273679 1.068774 2.043790 12 6 0 -1.360319 -0.792251 1.455280 13 1 0 -0.469279 -1.165842 2.021550 14 1 0 -2.282688 -1.064713 2.039241 15 1 0 -0.729222 -2.136649 -0.169635 16 1 0 -0.727430 2.137117 -0.169419 17 6 0 0.770794 -0.679777 -1.246811 18 1 0 0.297841 -1.372584 -1.942239 19 6 0 0.771064 0.679549 -1.246722 20 1 0 0.298221 1.372202 -1.942374 21 6 0 1.674578 1.136700 -0.150670 22 6 0 1.674024 -1.137313 -0.150638 23 8 0 2.210048 -0.000411 0.488665 24 8 0 2.022138 2.222303 0.280556 25 8 0 2.021234 -2.223055 0.280511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501488 0.7171733 0.5888877 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0738853947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 -0.000010 -0.000235 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699424185558E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9999 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 -0.000000524 -0.000052736 0.000009905 2 6 0.000010771 -0.000046148 -0.000018739 3 6 -0.000038228 0.000009625 0.000063862 4 6 -0.000026363 0.000044727 0.000005820 5 1 -0.000002914 -0.000002056 0.000000785 6 1 -0.000000962 -0.000002528 0.000001495 7 1 0.000002958 -0.000000440 -0.000004651 8 1 -0.000008005 0.000003067 -0.000002851 9 6 0.000008045 0.000054411 -0.000009760 10 1 0.000000094 -0.000006646 0.000003385 11 1 -0.000005734 0.000003121 0.000000292 12 6 0.000051818 -0.000033341 -0.000038730 13 1 0.000003225 0.000000938 -0.000005722 14 1 0.000001745 -0.000004887 -0.000003481 15 1 0.000009918 0.000014823 0.000003780 16 1 0.000009810 0.000009304 0.000010906 17 6 0.000069366 -0.000012689 -0.000033249 18 1 0.000005063 -0.000026513 0.000003891 19 6 -0.000065815 0.000069007 0.000009576 20 1 0.000013934 -0.000004660 -0.000000851 21 6 -0.000026009 0.000019252 -0.000017819 22 6 -0.000008203 -0.000037015 0.000024834 23 8 -0.000006429 0.000002321 -0.000007128 24 8 0.000000781 0.000004613 0.000006969 25 8 0.000001658 -0.000005549 -0.000002519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069366 RMS 0.000023960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067890 RMS 0.000011077 Search for a saddle point. Step number 77 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 28 32 33 39 40 44 48 49 50 52 53 58 61 62 67 68 69 70 74 75 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01017 0.00013 0.00162 0.00206 0.00378 Eigenvalues --- 0.00564 0.00995 0.01198 0.01231 0.01749 Eigenvalues --- 0.01838 0.02528 0.02792 0.03015 0.03202 Eigenvalues --- 0.03540 0.03617 0.03663 0.03705 0.03870 Eigenvalues --- 0.03898 0.04083 0.04151 0.04354 0.04854 Eigenvalues --- 0.05081 0.05200 0.05476 0.05573 0.06349 Eigenvalues --- 0.06865 0.06972 0.07234 0.08110 0.08238 Eigenvalues --- 0.09140 0.09466 0.11047 0.11789 0.14548 Eigenvalues --- 0.17492 0.18895 0.21686 0.27370 0.31314 Eigenvalues --- 0.31601 0.32157 0.32205 0.32304 0.32595 Eigenvalues --- 0.32746 0.33547 0.33686 0.33891 0.34418 Eigenvalues --- 0.34490 0.37134 0.40927 0.41429 0.41997 Eigenvalues --- 0.45562 0.47978 0.54843 0.57795 0.64933 Eigenvalues --- 1.07441 1.12825 1.42883 1.45045 Eigenvectors required to have negative eigenvalues: R7 R11 D23 D51 A18 1 0.53358 0.52859 0.17791 -0.17721 -0.17190 D5 D41 D40 A12 D49 1 -0.16764 0.16233 0.15977 -0.15742 -0.15731 RFO step: Lambda0=1.108902949D-08 Lambda=-1.52185388D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106517 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72244 0.00002 0.00000 0.00004 0.00004 2.72247 R2 2.99940 0.00005 0.00000 0.00011 0.00011 2.99951 R3 2.12618 0.00000 0.00000 -0.00001 -0.00001 2.12618 R4 2.11479 0.00000 0.00000 0.00000 0.00000 2.11479 R5 2.72395 0.00003 0.00000 0.00001 0.00001 2.72396 R6 2.07031 0.00001 0.00000 0.00000 0.00000 2.07031 R7 5.04063 0.00000 0.00000 0.00120 0.00120 5.04183 R8 2.72254 0.00001 0.00000 -0.00005 -0.00005 2.72248 R9 2.72375 0.00007 0.00000 0.00016 0.00016 2.72392 R10 2.07031 0.00002 0.00000 0.00004 0.00004 2.07035 R11 5.04289 -0.00001 0.00000 -0.00004 -0.00004 5.04285 R12 2.12615 0.00000 0.00000 0.00001 0.00001 2.12616 R13 2.11484 0.00000 0.00000 -0.00002 -0.00002 2.11482 R14 2.11639 0.00000 0.00000 -0.00002 -0.00002 2.11637 R15 2.12627 0.00000 0.00000 -0.00001 -0.00001 2.12626 R16 2.99248 -0.00002 0.00000 -0.00002 -0.00002 2.99246 R17 2.11631 0.00000 0.00000 0.00002 0.00002 2.11633 R18 2.12627 0.00000 0.00000 0.00000 0.00000 2.12626 R19 2.05910 -0.00001 0.00000 -0.00001 -0.00001 2.05909 R20 2.56875 -0.00006 0.00000 -0.00015 -0.00015 2.56860 R21 2.81991 -0.00003 0.00000 -0.00005 -0.00005 2.81987 R22 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R23 2.81984 -0.00001 0.00000 -0.00003 -0.00003 2.81982 R24 2.66478 -0.00002 0.00000 -0.00001 -0.00001 2.66477 R25 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 R26 2.66483 -0.00003 0.00000 -0.00004 -0.00004 2.66480 R27 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 A1 1.95994 -0.00001 0.00000 -0.00001 -0.00001 1.95992 A2 1.93251 0.00000 0.00000 0.00007 0.00007 1.93259 A3 1.95720 0.00001 0.00000 -0.00003 -0.00003 1.95717 A4 1.81443 0.00001 0.00000 -0.00006 -0.00006 1.81438 A5 1.90850 0.00000 0.00000 0.00006 0.00006 1.90857 A6 1.88461 0.00000 0.00000 -0.00003 -0.00003 1.88457 A7 2.07625 0.00001 0.00000 0.00002 0.00002 2.07627 A8 2.11601 0.00000 0.00000 0.00002 0.00002 2.11603 A9 1.68608 0.00000 0.00000 -0.00010 -0.00010 1.68598 A10 2.09039 -0.00001 0.00000 -0.00006 -0.00006 2.09033 A11 1.92185 -0.00001 0.00000 0.00001 0.00001 1.92186 A12 1.07419 0.00001 0.00000 -0.00044 -0.00044 1.07374 A13 2.07633 0.00000 0.00000 -0.00001 -0.00001 2.07632 A14 2.11582 0.00000 0.00000 0.00015 0.00015 2.11596 A15 1.68381 0.00001 0.00000 0.00094 0.00094 1.68475 A16 2.09046 -0.00001 0.00000 -0.00013 -0.00013 2.09032 A17 1.92342 -0.00001 0.00000 -0.00075 -0.00075 1.92267 A18 1.07363 0.00000 0.00000 -0.00009 -0.00009 1.07354 A19 1.95987 -0.00001 0.00000 -0.00001 -0.00001 1.95986 A20 1.81439 0.00000 0.00000 -0.00003 -0.00003 1.81436 A21 1.90878 0.00000 0.00000 -0.00006 -0.00006 1.90872 A22 1.93285 0.00000 0.00000 -0.00009 -0.00009 1.93277 A23 1.95692 0.00000 0.00000 0.00011 0.00011 1.95703 A24 1.88440 0.00000 0.00000 0.00006 0.00006 1.88445 A25 1.95424 -0.00001 0.00000 0.00000 0.00000 1.95424 A26 1.93124 0.00000 0.00000 -0.00002 -0.00002 1.93122 A27 1.96120 0.00001 0.00000 -0.00005 -0.00005 1.96114 A28 1.88478 0.00000 0.00000 0.00010 0.00010 1.88488 A29 1.90862 0.00000 0.00000 -0.00003 -0.00003 1.90860 A30 1.81753 0.00000 0.00000 0.00001 0.00001 1.81754 A31 1.96094 0.00000 0.00000 0.00005 0.00005 1.96100 A32 1.95453 0.00000 0.00000 -0.00006 -0.00006 1.95447 A33 1.93106 0.00001 0.00000 0.00005 0.00005 1.93111 A34 1.90827 0.00000 0.00000 0.00013 0.00013 1.90840 A35 1.81784 0.00000 0.00000 -0.00016 -0.00016 1.81769 A36 1.88497 0.00000 0.00000 -0.00002 -0.00002 1.88494 A37 1.38348 0.00000 0.00000 0.00025 0.00025 1.38373 A38 1.82094 0.00000 0.00000 0.00013 0.00013 1.82107 A39 1.61508 0.00000 0.00000 -0.00047 -0.00047 1.61460 A40 2.26003 -0.00001 0.00000 -0.00031 -0.00031 2.25973 A41 2.13721 0.00001 0.00000 0.00028 0.00028 2.13749 A42 1.88225 0.00001 0.00000 0.00003 0.00003 1.88228 A43 1.82097 0.00002 0.00000 -0.00015 -0.00015 1.82082 A44 1.38401 0.00000 0.00000 0.00009 0.00010 1.38410 A45 1.61466 -0.00001 0.00000 -0.00009 -0.00009 1.61457 A46 2.25952 0.00001 0.00000 0.00029 0.00029 2.25981 A47 1.88234 -0.00001 0.00000 -0.00001 -0.00001 1.88233 A48 2.13761 -0.00001 0.00000 -0.00027 -0.00027 2.13735 A49 1.89220 0.00001 0.00000 0.00002 0.00002 1.89222 A50 2.35389 0.00000 0.00000 0.00000 0.00000 2.35389 A51 2.03710 -0.00001 0.00000 -0.00003 -0.00003 2.03707 A52 1.89221 0.00001 0.00000 0.00002 0.00002 1.89223 A53 2.35389 0.00000 0.00000 0.00000 0.00000 2.35389 A54 2.03708 -0.00001 0.00000 -0.00001 -0.00001 2.03707 A55 1.87574 -0.00002 0.00000 -0.00006 -0.00006 1.87568 D1 -0.80184 0.00000 0.00000 0.00104 0.00104 -0.80080 D2 2.30453 -0.00001 0.00000 0.00039 0.00039 2.30493 D3 1.24666 -0.00001 0.00000 0.00099 0.00099 1.24765 D4 1.21779 0.00000 0.00000 0.00101 0.00101 1.21880 D5 -1.95902 0.00000 0.00000 0.00036 0.00036 -1.95866 D6 -3.01689 -0.00001 0.00000 0.00096 0.00096 -3.01594 D7 -2.95912 0.00001 0.00000 0.00099 0.00099 -2.95813 D8 0.14725 0.00000 0.00000 0.00035 0.00035 0.14760 D9 -0.91062 -0.00001 0.00000 0.00094 0.00094 -0.90968 D10 0.00414 0.00000 0.00000 -0.00208 -0.00208 0.00207 D11 2.09433 0.00000 0.00000 -0.00220 -0.00220 2.09212 D12 -2.17990 0.00000 0.00000 -0.00217 -0.00217 -2.18207 D13 -2.08569 0.00000 0.00000 -0.00212 -0.00212 -2.08781 D14 0.00449 0.00000 0.00000 -0.00225 -0.00225 0.00224 D15 2.01345 0.00000 0.00000 -0.00222 -0.00222 2.01124 D16 2.18839 0.00000 0.00000 -0.00208 -0.00208 2.18631 D17 -2.00462 0.00000 0.00000 -0.00221 -0.00221 -2.00682 D18 0.00435 0.00000 0.00000 -0.00218 -0.00218 0.00217 D19 2.95395 0.00000 0.00000 0.00114 0.00114 2.95509 D20 -1.22564 0.00000 0.00000 0.00125 0.00125 -1.22439 D21 0.79781 0.00000 0.00000 0.00121 0.00121 0.79903 D22 -0.15295 0.00001 0.00000 0.00177 0.00177 -0.15118 D23 1.95065 0.00001 0.00000 0.00188 0.00188 1.95253 D24 -2.30909 0.00001 0.00000 0.00185 0.00185 -2.30724 D25 1.03339 0.00001 0.00000 0.00125 0.00125 1.03464 D26 3.13699 0.00001 0.00000 0.00136 0.00136 3.13835 D27 -1.12275 0.00001 0.00000 0.00133 0.00133 -1.12142 D28 -1.13386 -0.00001 0.00000 0.00043 0.00043 -1.13343 D29 1.10478 0.00000 0.00000 0.00075 0.00075 1.10553 D30 -3.03874 0.00000 0.00000 0.00049 0.00049 -3.03825 D31 1.03314 -0.00001 0.00000 0.00040 0.00040 1.03355 D32 -3.01140 0.00000 0.00000 0.00072 0.00072 -3.01068 D33 -0.87173 0.00000 0.00000 0.00046 0.00046 -0.87127 D34 3.01870 -0.00001 0.00000 0.00026 0.00026 3.01895 D35 -1.02585 0.00000 0.00000 0.00057 0.00057 -1.02527 D36 1.11382 0.00000 0.00000 0.00031 0.00031 1.11414 D37 0.79766 0.00000 0.00000 0.00107 0.00107 0.79873 D38 -1.22209 0.00000 0.00000 0.00117 0.00117 -1.22093 D39 2.95504 0.00000 0.00000 0.00107 0.00107 2.95611 D40 -2.30705 0.00000 0.00000 0.00090 0.00090 -2.30615 D41 1.95638 0.00000 0.00000 0.00099 0.00099 1.95737 D42 -0.14967 0.00000 0.00000 0.00090 0.00090 -0.14877 D43 -1.25124 0.00001 0.00000 0.00135 0.00135 -1.24988 D44 3.01220 0.00001 0.00000 0.00145 0.00145 3.01364 D45 0.90614 0.00001 0.00000 0.00135 0.00135 0.90750 D46 -0.80268 0.00000 0.00000 0.00117 0.00117 -0.80151 D47 -2.95838 0.00000 0.00000 0.00101 0.00101 -2.95737 D48 1.22089 0.00000 0.00000 0.00104 0.00104 1.22193 D49 2.30258 0.00000 0.00000 0.00135 0.00135 2.30393 D50 0.14688 0.00000 0.00000 0.00119 0.00119 0.14806 D51 -1.95704 0.00000 0.00000 0.00122 0.00122 -1.95582 D52 1.11614 0.00000 0.00000 0.00183 0.00183 1.11797 D53 -1.03956 0.00000 0.00000 0.00166 0.00166 -1.03790 D54 3.13971 0.00000 0.00000 0.00170 0.00170 3.14141 D55 -1.10576 0.00001 0.00000 0.00046 0.00046 -1.10530 D56 1.13331 0.00000 0.00000 0.00019 0.00019 1.13350 D57 3.03821 0.00001 0.00000 0.00010 0.00010 3.03831 D58 3.01091 0.00001 0.00000 0.00027 0.00027 3.01118 D59 -1.03320 0.00000 0.00000 0.00000 0.00000 -1.03320 D60 0.87169 0.00000 0.00000 -0.00009 -0.00009 0.87161 D61 1.02605 0.00001 0.00000 0.00011 0.00011 1.02616 D62 -3.01806 0.00000 0.00000 -0.00016 -0.00016 -3.01822 D63 -1.11317 0.00000 0.00000 -0.00025 -0.00025 -1.11342 D64 0.00436 0.00000 0.00000 -0.00216 -0.00216 0.00219 D65 2.18569 0.00000 0.00000 -0.00211 -0.00211 2.18358 D66 -2.08636 0.00000 0.00000 -0.00216 -0.00216 -2.08852 D67 -2.17704 0.00000 0.00000 -0.00210 -0.00210 -2.17914 D68 0.00429 0.00000 0.00000 -0.00205 -0.00205 0.00224 D69 2.01543 0.00000 0.00000 -0.00210 -0.00210 2.01333 D70 2.09523 0.00000 0.00000 -0.00221 -0.00221 2.09302 D71 -2.00663 0.00000 0.00000 -0.00215 -0.00215 -2.00878 D72 0.00451 0.00000 0.00000 -0.00220 -0.00220 0.00231 D73 0.00055 0.00001 0.00000 -0.00043 -0.00043 0.00013 D74 -1.53232 -0.00001 0.00000 -0.00050 -0.00050 -1.53282 D75 1.70155 0.00000 0.00000 -0.00058 -0.00058 1.70097 D76 1.53283 0.00001 0.00000 -0.00006 -0.00006 1.53277 D77 -0.00005 0.00000 0.00000 -0.00013 -0.00013 -0.00018 D78 -3.04936 0.00000 0.00000 -0.00021 -0.00021 -3.04957 D79 -1.70086 0.00001 0.00000 0.00003 0.00003 -1.70083 D80 3.04944 0.00000 0.00000 -0.00003 -0.00003 3.04941 D81 0.00014 0.00000 0.00000 -0.00012 -0.00012 0.00002 D82 -1.85416 0.00000 0.00000 0.00020 0.00020 -1.85396 D83 1.28557 0.00000 0.00000 0.00011 0.00011 1.28568 D84 3.05217 0.00000 0.00000 0.00022 0.00022 3.05239 D85 -0.09129 0.00000 0.00000 0.00013 0.00013 -0.09115 D86 -0.00522 0.00001 0.00000 0.00017 0.00017 -0.00504 D87 3.13452 0.00000 0.00000 0.00009 0.00009 3.13460 D88 1.85383 0.00001 0.00000 -0.00016 -0.00016 1.85367 D89 -1.28556 0.00001 0.00000 -0.00030 -0.00030 -1.28586 D90 0.00499 0.00000 0.00000 0.00003 0.00003 0.00501 D91 -3.13440 -0.00001 0.00000 -0.00012 -0.00012 -3.13452 D92 -3.05217 0.00000 0.00000 -0.00009 -0.00009 -3.05225 D93 0.09163 -0.00001 0.00000 -0.00023 -0.00023 0.09140 D94 -0.00817 0.00000 0.00000 0.00008 0.00008 -0.00809 D95 3.13168 0.00001 0.00000 0.00020 0.00020 3.13187 D96 0.00825 -0.00001 0.00000 -0.00015 -0.00015 0.00810 D97 -3.13187 0.00000 0.00000 -0.00008 -0.00008 -3.13195 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005116 0.001800 NO RMS Displacement 0.001065 0.001200 YES Predicted change in Energy=-7.054914D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.002844 -2.285065 -2.831970 2 6 0 3.429206 -2.331440 -3.029134 3 6 0 2.474665 0.172315 -3.093642 4 6 0 1.437776 -0.802235 -2.868557 5 1 0 1.467116 -2.800523 -3.676482 6 1 0 1.693150 -2.776450 -1.875405 7 1 0 0.707056 -0.811351 -3.724038 8 1 0 0.865911 -0.599801 -1.928126 9 6 0 4.013031 -1.549049 -4.089702 10 1 0 5.130408 -1.517619 -4.020877 11 1 0 3.738482 -1.974917 -5.094324 12 6 0 3.447845 -0.070322 -4.128910 13 1 0 4.300547 0.654104 -4.080822 14 1 0 2.974894 0.016409 -5.146163 15 1 0 2.554219 1.071066 -2.472180 16 1 0 4.075091 -2.921294 -2.369469 17 6 0 3.616050 -0.038531 -0.690724 18 1 0 2.630117 0.334347 -0.414730 19 6 0 4.099911 -1.308319 -0.658117 20 1 0 3.607257 -2.229661 -0.348766 21 6 0 5.547371 -1.255572 -1.016849 22 6 0 4.737933 0.868731 -1.071437 23 8 0 5.898657 0.089224 -1.254768 24 8 0 6.433160 -2.083397 -1.140808 25 8 0 4.850832 2.069378 -1.247442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440670 0.000000 3 C 2.515910 2.680317 0.000000 4 C 1.587270 2.515958 1.440676 0.000000 5 H 1.125124 2.118701 3.192589 2.155635 0.000000 6 H 1.119100 2.131434 3.284825 2.224655 1.815365 7 H 2.155617 3.194317 2.118829 1.125115 2.129967 8 H 2.224784 3.283484 2.131356 1.119115 2.874261 9 C 2.482833 1.441455 2.514319 2.946331 2.866813 10 H 3.432802 2.130716 3.281557 3.933847 3.896685 11 H 2.868253 2.118436 3.195398 3.409175 2.801964 12 C 2.945363 2.514460 1.441434 2.482854 3.403230 13 H 3.934181 3.283102 2.130842 3.433069 4.486231 14 H 3.405459 3.193839 2.118344 2.867124 3.516883 15 H 3.420099 3.557084 1.095581 2.216487 4.197778 16 H 2.216507 1.095561 3.557557 3.419785 2.919658 17 C 3.497754 3.280321 2.668564 3.173496 4.600138 18 H 3.619094 3.818386 2.688306 2.955463 4.671083 19 C 3.174486 2.668023 3.281080 3.497017 4.274203 20 H 2.956943 2.688202 3.819240 3.618499 3.997472 21 C 4.113173 3.113424 3.974098 4.530244 5.109697 22 C 4.530630 3.973215 3.113951 4.112517 5.563086 23 O 4.827232 3.886666 3.887426 4.826849 5.818409 24 O 4.746409 3.556831 4.956963 5.438783 5.621878 25 O 5.439019 4.956072 3.557172 4.745853 6.408253 6 7 8 9 10 6 H 0.000000 7 H 2.872531 0.000000 8 H 2.329142 1.815293 0.000000 9 C 3.433871 3.406960 3.934189 0.000000 10 H 4.242929 4.489206 4.838174 1.119936 0.000000 11 H 3.897086 3.524359 4.490815 1.125169 1.816279 12 C 3.934509 2.867920 3.433683 1.583542 2.222017 13 H 4.840565 3.897182 4.243006 2.221852 2.325649 14 H 4.487848 2.801913 3.896574 2.155109 2.875021 15 H 3.987600 2.919359 2.436837 3.407274 3.966927 16 H 2.436949 4.198854 3.985342 2.201388 2.410632 17 C 3.549255 4.273230 3.067483 3.740630 3.945999 18 H 3.562097 3.995286 2.505080 4.354888 4.762933 19 C 3.070781 4.599817 3.545938 3.441116 3.523335 20 H 2.508667 4.670677 3.558904 3.823936 4.038737 21 C 4.231454 5.563708 4.814200 3.447138 3.044128 22 C 4.817095 5.109494 4.228836 3.934599 3.814171 23 O 5.126749 5.819024 5.124129 3.778409 3.289910 24 O 4.846406 6.409325 5.815083 3.852082 3.211241 25 O 5.817846 5.621655 4.844320 4.676897 4.542759 11 12 13 14 15 11 H 0.000000 12 C 2.154988 0.000000 13 H 2.873126 1.119913 0.000000 14 H 2.133338 1.125171 1.816304 0.000000 15 H 4.190004 2.201384 2.410653 2.905075 0.000000 16 H 2.904096 3.408389 3.970268 4.189339 4.273470 17 C 4.812097 3.442445 3.527186 4.501671 2.352079 18 H 5.334770 3.824600 4.041387 4.754620 2.186690 19 C 4.500547 3.742223 3.950477 4.812809 3.367709 20 H 4.754202 4.356334 4.767074 5.334766 4.063567 21 C 4.518334 3.936718 3.819603 5.028599 4.060812 22 C 5.026813 3.448809 3.048568 4.520857 2.602235 23 O 4.865103 3.780559 3.295394 4.867920 3.692069 24 O 4.785745 4.679031 4.548146 5.693124 5.173913 25 O 5.691410 3.853511 3.214632 4.788930 2.787658 16 17 18 19 20 16 H 0.000000 17 C 3.367377 0.000000 18 H 4.063023 1.089621 0.000000 19 C 2.351815 1.359245 2.217630 0.000000 20 H 2.186427 2.217671 2.744685 1.089623 0.000000 21 C 2.602272 2.305980 3.376501 1.492183 2.271393 22 C 4.060608 1.492209 2.271501 2.305960 3.376494 23 O 3.692041 2.354732 3.383652 2.354699 3.383575 24 O 2.787861 3.510009 4.564626 2.505552 2.938444 25 O 5.173734 2.505574 2.938590 3.509989 4.564628 21 22 23 24 25 21 C 0.000000 22 C 2.273946 0.000000 23 O 1.410136 1.410150 0.000000 24 O 1.218722 3.404947 2.240304 0.000000 25 O 3.404942 1.218720 2.240313 4.445298 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.370924 0.794246 -0.810598 2 6 0 -1.420098 1.340303 0.123898 3 6 0 -1.421299 -1.340013 0.123722 4 6 0 -2.370508 -0.793023 -0.811882 5 1 0 -3.421792 1.065087 -0.513573 6 1 0 -2.199695 1.165984 -1.852172 7 1 0 -3.421892 -1.064876 -0.517655 8 1 0 -2.196829 -1.163156 -1.853638 9 6 0 -1.356060 0.791727 1.455347 10 1 0 -0.461284 1.161517 2.018274 11 1 0 -2.274984 1.067961 2.042953 12 6 0 -1.358495 -0.791813 1.455361 13 1 0 -0.466080 -1.164126 2.020327 14 1 0 -2.279582 -1.065371 2.040829 15 1 0 -0.728728 -2.136563 -0.169794 16 1 0 -0.727800 2.136906 -0.170043 17 6 0 0.770959 -0.679636 -1.247095 18 1 0 0.297925 -1.372171 -1.942730 19 6 0 0.771325 0.679609 -1.247048 20 1 0 0.298817 1.372513 -1.942675 21 6 0 1.674501 1.136710 -0.150717 22 6 0 1.673897 -1.137236 -0.150742 23 8 0 2.209711 -0.000404 0.488819 24 8 0 2.022082 2.222292 0.280540 25 8 0 2.020973 -2.223006 0.280443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501718 0.7172050 0.5889130 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0775159180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 -0.000054 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699432356981E-02 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9999 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 0.000027001 -0.000049169 0.000005812 2 6 -0.000009466 -0.000019975 -0.000026435 3 6 0.000011097 0.000014802 0.000001670 4 6 -0.000012380 0.000047810 0.000001907 5 1 -0.000001500 0.000000899 0.000001258 6 1 0.000001152 -0.000001962 0.000001493 7 1 0.000002314 -0.000002524 -0.000001955 8 1 -0.000003367 0.000001663 -0.000000324 9 6 -0.000003091 0.000025997 0.000006009 10 1 -0.000000444 0.000000730 -0.000002903 11 1 0.000000028 -0.000002495 0.000000818 12 6 -0.000000583 -0.000022857 0.000001115 13 1 -0.000000693 -0.000001417 0.000000446 14 1 -0.000000934 0.000002881 -0.000000062 15 1 -0.000000892 -0.000004745 0.000001337 16 1 0.000001488 0.000004908 0.000012352 17 6 0.000000555 0.000015563 -0.000002557 18 1 0.000003761 0.000004348 -0.000000934 19 6 -0.000013840 -0.000024872 0.000011351 20 1 -0.000007865 0.000003120 -0.000002642 21 6 0.000015850 -0.000001254 -0.000012036 22 6 -0.000007013 0.000002837 0.000006019 23 8 -0.000002736 0.000004794 -0.000003215 24 8 0.000001701 -0.000001717 0.000002002 25 8 -0.000000143 0.000002635 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049169 RMS 0.000011846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047081 RMS 0.000005026 Search for a saddle point. Step number 78 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 28 32 33 39 40 44 48 49 52 53 58 61 62 66 67 68 69 70 74 75 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01027 -0.00002 0.00168 0.00207 0.00379 Eigenvalues --- 0.00554 0.00990 0.01183 0.01228 0.01734 Eigenvalues --- 0.01806 0.02521 0.02784 0.03025 0.03191 Eigenvalues --- 0.03551 0.03616 0.03663 0.03702 0.03872 Eigenvalues --- 0.03896 0.04093 0.04163 0.04363 0.04856 Eigenvalues --- 0.05079 0.05186 0.05468 0.05577 0.06348 Eigenvalues --- 0.06863 0.06972 0.07233 0.08110 0.08235 Eigenvalues --- 0.09147 0.09465 0.11047 0.11788 0.14545 Eigenvalues --- 0.17488 0.18890 0.21685 0.27371 0.31313 Eigenvalues --- 0.31607 0.32158 0.32205 0.32304 0.32595 Eigenvalues --- 0.32746 0.33548 0.33685 0.33902 0.34418 Eigenvalues --- 0.34490 0.37157 0.40933 0.41475 0.42071 Eigenvalues --- 0.45559 0.48008 0.54826 0.57816 0.64954 Eigenvalues --- 1.07418 1.12659 1.42851 1.44968 Eigenvectors required to have negative eigenvalues: R7 R11 D23 D51 A18 1 0.53130 0.52839 0.17984 -0.17700 -0.17267 D5 D41 D40 A12 D49 1 -0.16596 0.16445 0.16183 -0.15735 -0.15697 RFO step: Lambda0=3.300501903D-10 Lambda=-2.28048832D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.244 Iteration 1 RMS(Cart)= 0.11765392 RMS(Int)= 0.06066444 Iteration 2 RMS(Cart)= 0.06018243 RMS(Int)= 0.00600649 Iteration 3 RMS(Cart)= 0.00371194 RMS(Int)= 0.00497618 Iteration 4 RMS(Cart)= 0.00001852 RMS(Int)= 0.00497615 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00497615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72247 -0.00001 0.00000 0.00035 -0.00055 2.72192 R2 2.99951 0.00005 0.00000 0.00544 0.00447 3.00398 R3 2.12618 0.00000 0.00000 -0.00059 -0.00059 2.12558 R4 2.11479 0.00000 0.00000 0.00130 0.00130 2.11609 R5 2.72396 0.00000 0.00000 -0.00298 -0.00354 2.72041 R6 2.07031 0.00001 0.00000 0.00011 0.00011 2.07042 R7 5.04183 0.00000 0.00000 0.01838 0.01738 5.05922 R8 2.72248 0.00000 0.00000 -0.00352 -0.00313 2.71935 R9 2.72392 0.00000 0.00000 0.00188 0.00269 2.72661 R10 2.07035 0.00000 0.00000 -0.00180 -0.00180 2.06855 R11 5.04285 0.00000 0.00000 -0.07691 -0.07563 4.96722 R12 2.12616 0.00000 0.00000 0.00010 0.00010 2.12625 R13 2.11482 0.00000 0.00000 -0.00159 -0.00159 2.11323 R14 2.11637 0.00000 0.00000 -0.00391 -0.00391 2.11246 R15 2.12626 0.00000 0.00000 0.00103 0.00103 2.12729 R16 2.99246 -0.00001 0.00000 -0.00550 -0.00521 2.98725 R17 2.11633 0.00000 0.00000 0.00465 0.00465 2.12098 R18 2.12626 0.00000 0.00000 0.00018 0.00018 2.12644 R19 2.05909 0.00000 0.00000 0.00018 0.00018 2.05927 R20 2.56860 0.00002 0.00000 0.00910 0.01040 2.57900 R21 2.81987 0.00000 0.00000 -0.00061 -0.00039 2.81947 R22 2.05909 0.00000 0.00000 -0.00086 -0.00086 2.05823 R23 2.81982 0.00002 0.00000 0.00201 0.00224 2.82206 R24 2.66477 0.00001 0.00000 0.00239 0.00180 2.66657 R25 2.30305 0.00000 0.00000 -0.00037 -0.00037 2.30268 R26 2.66480 0.00000 0.00000 -0.00049 -0.00109 2.66371 R27 2.30305 0.00000 0.00000 0.00065 0.00065 2.30370 A1 1.95992 -0.00001 0.00000 0.00027 -0.02162 1.93831 A2 1.93259 0.00000 0.00000 0.00827 0.01399 1.94658 A3 1.95717 0.00000 0.00000 -0.00659 -0.00060 1.95656 A4 1.81438 0.00000 0.00000 -0.01058 -0.00414 1.81023 A5 1.90857 0.00000 0.00000 0.01470 0.02244 1.93101 A6 1.88457 0.00000 0.00000 -0.00638 -0.00963 1.87494 A7 2.07627 0.00000 0.00000 -0.01025 -0.01565 2.06062 A8 2.11603 0.00000 0.00000 -0.00252 -0.00162 2.11442 A9 1.68598 0.00000 0.00000 -0.10831 -0.10381 1.58216 A10 2.09033 0.00000 0.00000 0.01180 0.01564 2.10597 A11 1.92186 0.00000 0.00000 0.11052 0.10542 2.02728 A12 1.07374 0.00000 0.00000 -0.01643 -0.01441 1.05934 A13 2.07632 0.00000 0.00000 0.00673 -0.00094 2.07538 A14 2.11596 0.00000 0.00000 -0.00742 -0.00510 2.11086 A15 1.68475 0.00000 0.00000 0.05281 0.05673 1.74148 A16 2.09032 0.00000 0.00000 0.00147 0.00652 2.09685 A17 1.92267 0.00000 0.00000 -0.06745 -0.07085 1.85181 A18 1.07354 0.00000 0.00000 0.02775 0.02920 1.10274 A19 1.95986 0.00000 0.00000 0.00262 -0.01655 1.94331 A20 1.81436 0.00000 0.00000 0.00035 0.00481 1.81917 A21 1.90872 0.00000 0.00000 -0.01361 -0.00578 1.90294 A22 1.93277 0.00000 0.00000 -0.00588 -0.00207 1.93070 A23 1.95703 0.00000 0.00000 0.00747 0.01361 1.97065 A24 1.88445 0.00000 0.00000 0.00861 0.00579 1.89025 A25 1.95424 0.00000 0.00000 0.02378 0.03269 1.98693 A26 1.93122 0.00000 0.00000 -0.01405 -0.00883 1.92239 A27 1.96114 0.00000 0.00000 -0.00942 -0.03644 1.92470 A28 1.88488 0.00000 0.00000 0.00345 -0.00047 1.88441 A29 1.90860 -0.00001 0.00000 -0.02218 -0.01087 1.89772 A30 1.81754 0.00000 0.00000 0.01797 0.02403 1.84157 A31 1.96100 0.00001 0.00000 0.01644 -0.01180 1.94919 A32 1.95447 0.00000 0.00000 -0.02426 -0.01703 1.93744 A33 1.93111 0.00000 0.00000 0.00963 0.01772 1.94883 A34 1.90840 0.00000 0.00000 0.01597 0.02617 1.93457 A35 1.81769 0.00000 0.00000 -0.00744 0.00042 1.81811 A36 1.88494 0.00000 0.00000 -0.00973 -0.01394 1.87101 A37 1.38373 0.00000 0.00000 0.00611 0.00775 1.39149 A38 1.82107 0.00000 0.00000 0.01769 0.01412 1.83519 A39 1.61460 0.00000 0.00000 -0.02371 -0.02272 1.59188 A40 2.25973 0.00000 0.00000 0.01022 0.01124 2.27097 A41 2.13749 -0.00001 0.00000 -0.01019 -0.01064 2.12684 A42 1.88228 0.00000 0.00000 -0.00039 -0.00090 1.88137 A43 1.82082 0.00000 0.00000 -0.01440 -0.01928 1.80155 A44 1.38410 0.00000 0.00000 -0.01071 -0.00928 1.37483 A45 1.61457 0.00000 0.00000 0.03942 0.04148 1.65605 A46 2.25981 0.00000 0.00000 -0.01411 -0.01300 2.24681 A47 1.88233 -0.00001 0.00000 -0.00105 -0.00159 1.88074 A48 2.13735 0.00001 0.00000 0.01440 0.01386 2.15121 A49 1.89222 0.00000 0.00000 -0.00137 -0.00074 1.89149 A50 2.35389 0.00000 0.00000 -0.00019 -0.00051 2.35338 A51 2.03707 0.00000 0.00000 0.00156 0.00124 2.03831 A52 1.89223 0.00000 0.00000 0.00016 0.00078 1.89300 A53 2.35389 0.00000 0.00000 -0.00037 -0.00068 2.35321 A54 2.03707 0.00000 0.00000 0.00021 -0.00011 2.03696 A55 1.87568 0.00001 0.00000 0.00262 0.00237 1.87805 D1 -0.80080 0.00000 0.00000 0.16190 0.16447 -0.63633 D2 2.30493 0.00000 0.00000 0.13074 0.12993 2.43486 D3 1.24765 0.00000 0.00000 0.21809 0.21692 1.46457 D4 1.21880 0.00000 0.00000 0.15416 0.15472 1.37351 D5 -1.95866 0.00000 0.00000 0.12301 0.12018 -1.83848 D6 -3.01594 0.00000 0.00000 0.21036 0.20717 -2.80877 D7 -2.95813 0.00000 0.00000 0.14729 0.15177 -2.80636 D8 0.14760 0.00000 0.00000 0.11614 0.11723 0.26483 D9 -0.90968 0.00000 0.00000 0.20349 0.20422 -0.70546 D10 0.00207 0.00000 0.00000 -0.33569 -0.33358 -0.33151 D11 2.09212 0.00000 0.00000 -0.34116 -0.34168 1.75044 D12 -2.18207 0.00000 0.00000 -0.33708 -0.33516 -2.51723 D13 -2.08781 0.00000 0.00000 -0.33925 -0.33670 -2.42452 D14 0.00224 0.00000 0.00000 -0.34472 -0.34480 -0.34256 D15 2.01124 0.00000 0.00000 -0.34064 -0.33828 1.67295 D16 2.18631 0.00000 0.00000 -0.33305 -0.33338 1.85293 D17 -2.00682 0.00000 0.00000 -0.33852 -0.34148 -2.34830 D18 0.00217 0.00000 0.00000 -0.33443 -0.33496 -0.33279 D19 2.95509 0.00000 0.00000 0.21802 0.21243 -3.11566 D20 -1.22439 0.00000 0.00000 0.22877 0.22798 -0.99640 D21 0.79903 0.00000 0.00000 0.23633 0.23014 1.02917 D22 -0.15118 0.00000 0.00000 0.24900 0.24716 0.09597 D23 1.95253 0.00000 0.00000 0.25974 0.26270 2.21523 D24 -2.30724 0.00001 0.00000 0.26730 0.26486 -2.04238 D25 1.03464 0.00000 0.00000 0.28361 0.28227 1.31691 D26 3.13835 0.00000 0.00000 0.29436 0.29782 -2.84701 D27 -1.12142 0.00000 0.00000 0.30192 0.29998 -0.82144 D28 -1.13343 -0.00001 0.00000 0.01680 0.02024 -1.11319 D29 1.10553 -0.00001 0.00000 0.00090 0.00641 1.11193 D30 -3.03825 0.00000 0.00000 0.00859 0.01316 -3.02509 D31 1.03355 -0.00001 0.00000 -0.00834 -0.01763 1.01592 D32 -3.01068 -0.00001 0.00000 -0.02424 -0.03146 -3.04214 D33 -0.87127 0.00000 0.00000 -0.01655 -0.02471 -0.89598 D34 3.01895 0.00000 0.00000 -0.04512 -0.04686 2.97210 D35 -1.02527 0.00000 0.00000 -0.06102 -0.06069 -1.08596 D36 1.11414 0.00000 0.00000 -0.05334 -0.05394 1.06020 D37 0.79873 0.00000 0.00000 0.15300 0.14793 0.94666 D38 -1.22093 0.00000 0.00000 0.15469 0.15336 -1.06756 D39 2.95611 0.00000 0.00000 0.14271 0.13798 3.09410 D40 -2.30615 0.00000 0.00000 0.12826 0.12642 -2.17973 D41 1.95737 0.00000 0.00000 0.12995 0.13185 2.08923 D42 -0.14877 0.00000 0.00000 0.11796 0.11647 -0.03230 D43 -1.24988 0.00000 0.00000 0.19618 0.19597 -1.05392 D44 3.01364 0.00000 0.00000 0.19787 0.20140 -3.06815 D45 0.90750 0.00000 0.00000 0.18589 0.18602 1.09352 D46 -0.80151 0.00000 0.00000 0.24349 0.24583 -0.55567 D47 -2.95737 0.00000 0.00000 0.22843 0.23312 -2.72426 D48 1.22193 0.00000 0.00000 0.25056 0.25027 1.47220 D49 2.30393 0.00000 0.00000 0.26768 0.26692 2.57085 D50 0.14806 0.00000 0.00000 0.25262 0.25420 0.40226 D51 -1.95582 0.00000 0.00000 0.27474 0.27135 -1.68446 D52 1.11797 0.00000 0.00000 0.26673 0.26689 1.38486 D53 -1.03790 0.00000 0.00000 0.25167 0.25418 -0.78372 D54 3.14141 0.00000 0.00000 0.27379 0.27133 -2.87045 D55 -1.10530 0.00000 0.00000 0.02120 0.01672 -1.08858 D56 1.13350 0.00000 0.00000 0.03214 0.02944 1.16293 D57 3.03831 0.00000 0.00000 0.02735 0.02368 3.06199 D58 3.01118 0.00000 0.00000 0.01216 0.01782 3.02900 D59 -1.03320 0.00000 0.00000 0.02310 0.03053 -1.00267 D60 0.87161 0.00001 0.00000 0.01831 0.02477 0.89638 D61 1.02616 0.00000 0.00000 -0.02314 -0.02321 1.00295 D62 -3.01822 0.00000 0.00000 -0.01220 -0.01049 -3.02872 D63 -1.11342 0.00000 0.00000 -0.01699 -0.01625 -1.12967 D64 0.00219 0.00000 0.00000 -0.41004 -0.40612 -0.40392 D65 2.18358 0.00000 0.00000 -0.41779 -0.41731 1.76627 D66 -2.08852 0.00000 0.00000 -0.42566 -0.42143 -2.50994 D67 -2.17914 0.00000 0.00000 -0.41755 -0.41470 -2.59384 D68 0.00224 0.00000 0.00000 -0.42531 -0.42589 -0.42365 D69 2.01333 0.00000 0.00000 -0.43317 -0.43000 1.58333 D70 2.09302 0.00000 0.00000 -0.42078 -0.42139 1.67162 D71 -2.00878 0.00000 0.00000 -0.42853 -0.43259 -2.44137 D72 0.00231 0.00000 0.00000 -0.43639 -0.43670 -0.43439 D73 0.00013 0.00000 0.00000 -0.04924 -0.05008 -0.04996 D74 -1.53282 0.00000 0.00000 -0.02027 -0.01991 -1.55273 D75 1.70097 0.00000 0.00000 -0.01166 -0.01226 1.68871 D76 1.53277 0.00000 0.00000 -0.02451 -0.02543 1.50734 D77 -0.00018 0.00000 0.00000 0.00446 0.00474 0.00457 D78 -3.04957 0.00000 0.00000 0.01307 0.01239 -3.03718 D79 -1.70083 0.00000 0.00000 -0.02956 -0.02998 -1.73081 D80 3.04941 0.00000 0.00000 -0.00059 0.00020 3.04961 D81 0.00002 0.00000 0.00000 0.00803 0.00784 0.00786 D82 -1.85396 0.00001 0.00000 -0.01914 -0.01616 -1.87012 D83 1.28568 0.00000 0.00000 -0.02312 -0.02066 1.26502 D84 3.05239 0.00000 0.00000 -0.01204 -0.01190 3.04048 D85 -0.09115 0.00000 0.00000 -0.01602 -0.01640 -0.10755 D86 -0.00504 0.00000 0.00000 -0.00869 -0.00915 -0.01420 D87 3.13460 0.00000 0.00000 -0.01266 -0.01365 3.12095 D88 1.85367 0.00000 0.00000 -0.00656 -0.01020 1.84347 D89 -1.28586 0.00000 0.00000 -0.00745 -0.01052 -1.29638 D90 0.00501 0.00000 0.00000 -0.00484 -0.00407 0.00094 D91 -3.13452 0.00000 0.00000 -0.00574 -0.00438 -3.13891 D92 -3.05225 0.00000 0.00000 0.00478 0.00473 -3.04753 D93 0.09140 0.00000 0.00000 0.00389 0.00441 0.09581 D94 -0.00809 0.00000 0.00000 -0.00070 -0.00175 -0.00984 D95 3.13187 0.00000 0.00000 0.00001 -0.00150 3.13037 D96 0.00810 0.00000 0.00000 0.00552 0.00648 0.01457 D97 -3.13195 0.00000 0.00000 0.00867 0.01005 -3.12190 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.842511 0.001800 NO RMS Displacement 0.169901 0.001200 NO Predicted change in Energy=-5.586121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038025 -2.266060 -2.704984 2 6 0 3.431978 -2.338518 -3.060421 3 6 0 2.505160 0.163144 -3.083953 4 6 0 1.453466 -0.813445 -2.979120 5 1 0 1.410419 -2.933657 -3.357381 6 1 0 1.857790 -2.569987 -1.642407 7 1 0 0.907986 -0.914992 -3.957964 8 1 0 0.706422 -0.565146 -2.184886 9 6 0 3.876096 -1.600360 -4.213794 10 1 0 4.963355 -1.727368 -4.440420 11 1 0 3.292644 -1.914919 -5.123666 12 6 0 3.572690 -0.060056 -4.028622 13 1 0 4.499724 0.496127 -3.726972 14 1 0 3.294441 0.291895 -5.060574 15 1 0 2.509408 1.055921 -2.450592 16 1 0 4.148490 -2.883372 -2.435815 17 6 0 3.580399 -0.080763 -0.697828 18 1 0 2.579832 0.255159 -0.426708 19 6 0 4.123295 -1.332719 -0.677573 20 1 0 3.657864 -2.272676 -0.384068 21 6 0 5.573820 -1.205599 -1.009190 22 6 0 4.664515 0.880648 -1.053427 23 8 0 5.863345 0.158842 -1.222841 24 8 0 6.500011 -1.988558 -1.127325 25 8 0 4.722353 2.086486 -1.222909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440379 0.000000 3 C 2.502571 2.667932 0.000000 4 C 1.589638 2.499393 1.439019 0.000000 5 H 1.124810 2.128163 3.295967 2.154120 0.000000 6 H 1.119789 2.131292 3.157079 2.244041 1.809291 7 H 2.161557 3.033570 2.115948 1.125165 2.165213 8 H 2.221885 3.367501 2.138735 1.118273 2.734996 9 C 2.469447 1.439579 2.503189 2.830687 2.930987 10 H 3.443760 2.150120 3.384784 3.910239 3.905311 11 H 2.747251 2.110884 3.016439 3.032308 2.774952 12 C 2.995607 2.479637 1.442858 2.481966 3.658355 13 H 3.838502 3.101546 2.121942 3.399110 4.630748 14 H 3.697366 3.307356 2.132270 2.990554 4.105434 15 H 3.364888 3.570048 1.094630 2.211082 4.236364 16 H 2.215308 1.095622 3.521630 3.441356 2.889437 17 C 3.344116 3.271289 2.628539 3.203897 4.463299 18 H 3.441023 3.793383 2.659886 2.987545 4.486081 19 C 3.054484 2.677221 3.262918 3.562969 4.135707 20 H 2.830295 2.686675 3.814620 3.704459 3.785300 21 C 4.062283 3.174672 3.949022 4.583855 5.082725 22 C 4.419034 3.988759 3.049698 4.109632 5.517814 23 O 4.765498 3.940184 3.839422 4.845295 5.826522 24 O 4.740816 3.643097 4.941361 5.502513 5.636516 25 O 5.324173 4.962074 3.475438 4.709511 6.381748 6 7 8 9 10 6 H 0.000000 7 H 3.000490 0.000000 8 H 2.374725 1.818468 0.000000 9 C 3.409657 3.056935 3.903199 0.000000 10 H 4.264201 4.163980 4.955771 1.117865 0.000000 11 H 3.821921 2.836425 4.140876 1.125713 1.814738 12 C 3.864538 2.799384 3.445282 1.580784 2.209854 13 H 4.552613 3.865902 4.230068 2.240796 2.380733 14 H 4.683823 2.892661 3.962568 2.153135 2.692079 15 H 3.771601 2.953172 2.439102 3.468796 4.210459 16 H 2.444384 4.085624 4.157519 2.209417 2.453322 17 C 3.171095 4.297233 3.271958 3.841696 4.316349 18 H 3.159227 4.078492 2.696990 4.411947 5.071635 19 C 2.755766 4.612339 3.812634 3.554940 3.875625 20 H 2.216320 4.709338 3.856113 3.894411 4.296005 21 C 4.008914 5.527181 5.048169 3.647957 3.523954 22 C 4.486812 5.076630 4.363143 4.094499 4.285180 23 O 4.864875 5.761041 5.295615 3.998718 3.836741 24 O 4.706759 6.358915 6.058895 4.069634 3.661439 25 O 5.483105 5.571247 4.907571 4.822279 4.995592 11 12 13 14 15 11 H 0.000000 12 C 2.172110 0.000000 13 H 3.036599 1.122375 0.000000 14 H 2.207716 1.125264 1.809120 0.000000 15 H 4.072428 2.205936 2.429789 2.830552 0.000000 16 H 2.982434 3.292368 3.634758 4.207265 4.266713 17 C 4.799476 3.330867 3.217713 4.387961 2.347605 18 H 5.222907 3.749522 3.825677 4.688788 2.177679 19 C 4.560338 3.626619 3.575642 4.747323 3.384350 20 H 4.767092 4.264471 4.421539 5.345916 4.082772 21 C 4.757711 3.799179 3.381700 4.883828 4.072191 22 C 5.124848 3.305872 2.706078 4.275624 2.574349 23 O 5.111303 3.628695 2.871219 4.620084 3.682528 24 O 5.124780 4.550369 4.114970 5.562967 5.190838 25 O 5.768120 3.715023 2.974750 4.470701 2.732470 16 17 18 19 20 16 H 0.000000 17 C 3.346333 0.000000 18 H 4.043214 1.089717 0.000000 19 C 2.344478 1.364749 2.228579 0.000000 20 H 2.196208 2.215611 2.748439 1.089170 0.000000 21 C 2.623308 2.309964 3.381873 1.493370 2.280421 22 C 4.042910 1.492002 2.264932 2.309368 3.377106 23 O 3.696903 2.354759 3.380024 2.355811 3.388210 24 O 2.835928 3.514013 4.570879 2.506229 2.951433 25 O 5.147810 2.505341 2.928838 3.513862 4.564985 21 22 23 24 25 21 C 0.000000 22 C 2.276230 0.000000 23 O 1.411089 1.409574 0.000000 24 O 1.218528 3.406883 2.241828 0.000000 25 O 3.407125 1.219063 2.240017 4.446931 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.267662 0.747094 -0.929446 2 6 0 -1.462948 1.337296 0.109201 3 6 0 -1.375168 -1.328939 0.145916 4 6 0 -2.404566 -0.823145 -0.723156 5 1 0 -3.329745 1.115164 -0.888197 6 1 0 -1.872195 0.977937 -1.951329 7 1 0 -3.418777 -0.953045 -0.253585 8 1 0 -2.414104 -1.322879 -1.723511 9 6 0 -1.578274 0.803446 1.441152 10 1 0 -0.943104 1.329860 2.195520 11 1 0 -2.647477 0.857334 1.789189 12 6 0 -1.207872 -0.733308 1.449402 13 1 0 -0.164806 -0.890629 1.832792 14 1 0 -1.911169 -1.182123 2.204489 15 1 0 -0.716778 -2.142290 -0.175329 16 1 0 -0.734488 2.123978 -0.116329 17 6 0 0.752475 -0.654328 -1.242340 18 1 0 0.274052 -1.340303 -1.940933 19 6 0 0.772355 0.710154 -1.224076 20 1 0 0.301727 1.407879 -1.915437 21 6 0 1.696284 1.137640 -0.131481 22 6 0 1.653541 -1.138056 -0.155990 23 8 0 2.217307 -0.018139 0.488100 24 8 0 2.068101 2.211482 0.308321 25 8 0 1.978076 -2.234345 0.267025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1568180 0.7182726 0.5903967 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.7468546954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004627 0.003706 -0.001827 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.598521272167E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9999 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 -0.003176250 0.000867768 -0.000674731 2 6 0.002456718 -0.004813114 0.002714441 3 6 -0.003365636 0.002750927 0.001220418 4 6 -0.000990077 -0.001279866 0.000891292 5 1 -0.000111550 0.000497198 -0.000432869 6 1 -0.000432348 0.000537842 -0.000286929 7 1 0.000140590 -0.000391478 0.000062488 8 1 0.000511266 -0.000246776 0.000200979 9 6 0.001202777 0.002575073 -0.001901771 10 1 0.000371133 -0.000103764 0.001420629 11 1 -0.000082586 0.001307981 -0.000117102 12 6 0.001774911 -0.001022812 -0.002049697 13 1 0.000308647 -0.000340622 0.000018723 14 1 -0.000454613 -0.001279555 0.000050329 15 1 0.000582693 0.000975261 -0.000184190 16 1 0.000502112 -0.000243326 -0.001236143 17 6 0.002674199 -0.003879210 -0.000798210 18 1 -0.000054976 -0.001389158 0.000242991 19 6 -0.001487928 0.007208424 0.000227716 20 1 0.001454447 -0.000588904 0.000236352 21 6 -0.002774804 0.000146960 0.000282057 22 6 0.000447426 -0.000707544 0.000422692 23 8 0.000286779 -0.000613565 -0.000446515 24 8 0.000066829 0.000217476 0.000039471 25 8 0.000150239 -0.000185217 0.000097578 ------------------------------------------------------------------- Cartesian Forces: Max 0.007208424 RMS 0.001606043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004609353 RMS 0.000745745 Search for a saddle point. Step number 79 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 55 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00994 0.00026 0.00065 0.00178 0.00530 Eigenvalues --- 0.00654 0.00994 0.01134 0.01223 0.01704 Eigenvalues --- 0.01747 0.02501 0.02765 0.03030 0.03196 Eigenvalues --- 0.03531 0.03606 0.03660 0.03676 0.03847 Eigenvalues --- 0.03896 0.04073 0.04165 0.04360 0.04866 Eigenvalues --- 0.05069 0.05183 0.05486 0.05590 0.06339 Eigenvalues --- 0.06856 0.06971 0.07229 0.08107 0.08232 Eigenvalues --- 0.09170 0.09417 0.10998 0.11640 0.14258 Eigenvalues --- 0.17127 0.18823 0.21698 0.27406 0.31204 Eigenvalues --- 0.31449 0.32139 0.32203 0.32303 0.32593 Eigenvalues --- 0.32746 0.33546 0.33681 0.33866 0.34387 Eigenvalues --- 0.34480 0.36906 0.40862 0.41325 0.41549 Eigenvalues --- 0.45010 0.48023 0.54457 0.57634 0.64900 Eigenvalues --- 1.07380 1.12662 1.42841 1.44965 Eigenvectors required to have negative eigenvalues: R7 R11 D23 D5 A18 1 0.54856 0.51580 0.18920 -0.17820 -0.17438 D51 D2 D24 D41 A12 1 -0.16997 -0.16553 0.16364 0.15852 -0.15753 RFO step: Lambda0=9.453132790D-06 Lambda=-1.52116568D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05815934 RMS(Int)= 0.00177030 Iteration 2 RMS(Cart)= 0.00225989 RMS(Int)= 0.00049384 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00049384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72192 0.00333 0.00000 0.00415 0.00388 2.72580 R2 3.00398 -0.00072 0.00000 -0.00178 -0.00163 3.00235 R3 2.12558 0.00002 0.00000 -0.00019 -0.00019 2.12539 R4 2.11609 -0.00035 0.00000 -0.00106 -0.00106 2.11504 R5 2.72041 0.00231 0.00000 0.00708 0.00679 2.72720 R6 2.07042 -0.00026 0.00000 -0.00208 -0.00208 2.06835 R7 5.05922 0.00066 0.00000 0.05179 0.05152 5.11073 R8 2.71935 0.00137 0.00000 0.00070 0.00105 2.72040 R9 2.72661 0.00285 0.00000 0.00482 0.00483 2.73144 R10 2.06855 0.00069 0.00000 0.00171 0.00171 2.07027 R11 4.96722 0.00061 0.00000 0.00889 0.00923 4.97645 R12 2.12625 -0.00009 0.00000 0.00061 0.00061 2.12686 R13 2.11323 -0.00025 0.00000 -0.00026 -0.00026 2.11297 R14 2.11246 0.00008 0.00000 0.00129 0.00129 2.11375 R15 2.12729 -0.00023 0.00000 -0.00097 -0.00097 2.12632 R16 2.98725 -0.00142 0.00000 -0.00275 -0.00297 2.98427 R17 2.12098 0.00009 0.00000 0.00000 0.00000 2.12098 R18 2.12644 -0.00033 0.00000 -0.00118 -0.00118 2.12526 R19 2.05927 -0.00032 0.00000 -0.00024 -0.00024 2.05903 R20 2.57900 -0.00461 0.00000 -0.01163 -0.01159 2.56741 R21 2.81947 0.00002 0.00000 -0.00081 -0.00085 2.81863 R22 2.05823 -0.00005 0.00000 0.00067 0.00067 2.05890 R23 2.82206 -0.00214 0.00000 -0.00343 -0.00349 2.81857 R24 2.66657 -0.00114 0.00000 -0.00086 -0.00075 2.66582 R25 2.30268 -0.00009 0.00000 0.00025 0.00025 2.30294 R26 2.66371 -0.00062 0.00000 0.00007 0.00020 2.66391 R27 2.30370 -0.00019 0.00000 -0.00034 -0.00034 2.30336 A1 1.93831 0.00044 0.00000 0.01757 0.01498 1.95329 A2 1.94658 0.00023 0.00000 -0.00584 -0.00508 1.94149 A3 1.95656 0.00007 0.00000 -0.00223 -0.00155 1.95502 A4 1.81023 -0.00024 0.00000 -0.00183 -0.00105 1.80919 A5 1.93101 -0.00073 0.00000 -0.01516 -0.01424 1.91677 A6 1.87494 0.00020 0.00000 0.00694 0.00652 1.88146 A7 2.06062 -0.00063 0.00000 -0.00457 -0.00412 2.05650 A8 2.11442 0.00124 0.00000 0.01435 0.01420 2.12862 A9 1.58216 0.00068 0.00000 0.06022 0.05967 1.64183 A10 2.10597 -0.00064 0.00000 -0.01062 -0.01102 2.09495 A11 2.02728 -0.00150 0.00000 -0.07213 -0.07195 1.95533 A12 1.05934 0.00097 0.00000 -0.00244 -0.00215 1.05719 A13 2.07538 -0.00016 0.00000 0.00231 0.00191 2.07729 A14 2.11086 0.00069 0.00000 0.00683 0.00713 2.11799 A15 1.74148 0.00058 0.00000 0.01683 0.01715 1.75863 A16 2.09685 -0.00053 0.00000 -0.00907 -0.00899 2.08786 A17 1.85181 -0.00146 0.00000 -0.01833 -0.01884 1.83297 A18 1.10274 0.00074 0.00000 0.00541 0.00546 1.10820 A19 1.94331 0.00021 0.00000 0.01769 0.01576 1.95908 A20 1.81917 -0.00021 0.00000 -0.00887 -0.00820 1.81098 A21 1.90294 -0.00034 0.00000 -0.00077 -0.00018 1.90277 A22 1.93070 -0.00013 0.00000 -0.00490 -0.00459 1.92611 A23 1.97065 0.00022 0.00000 -0.00559 -0.00491 1.96574 A24 1.89025 0.00021 0.00000 0.00191 0.00160 1.89185 A25 1.98693 -0.00072 0.00000 -0.01997 -0.01905 1.96788 A26 1.92239 0.00060 0.00000 0.00349 0.00371 1.92610 A27 1.92470 0.00037 0.00000 0.02095 0.01889 1.94359 A28 1.88441 0.00050 0.00000 0.00937 0.00905 1.89346 A29 1.89772 0.00034 0.00000 0.00366 0.00434 1.90206 A30 1.84157 -0.00112 0.00000 -0.01764 -0.01690 1.82467 A31 1.94919 0.00044 0.00000 0.01563 0.01386 1.96306 A32 1.93744 -0.00019 0.00000 -0.00227 -0.00203 1.93541 A33 1.94883 0.00037 0.00000 -0.00550 -0.00469 1.94414 A34 1.93457 -0.00041 0.00000 -0.01235 -0.01158 1.92299 A35 1.81811 -0.00066 0.00000 -0.00601 -0.00562 1.81248 A36 1.87101 0.00042 0.00000 0.00991 0.00961 1.88061 A37 1.39149 -0.00018 0.00000 0.00906 0.00928 1.40077 A38 1.83519 0.00086 0.00000 0.00119 0.00089 1.83608 A39 1.59188 -0.00030 0.00000 -0.01516 -0.01495 1.57693 A40 2.27097 -0.00067 0.00000 -0.01566 -0.01575 2.25522 A41 2.12684 0.00063 0.00000 0.01571 0.01586 2.14271 A42 1.88137 0.00002 0.00000 0.00044 0.00037 1.88174 A43 1.80155 0.00055 0.00000 0.00778 0.00708 1.80863 A44 1.37483 0.00007 0.00000 0.00818 0.00817 1.38299 A45 1.65605 -0.00086 0.00000 -0.03747 -0.03724 1.61881 A46 2.24681 0.00035 0.00000 0.01712 0.01682 2.26363 A47 1.88074 0.00066 0.00000 0.00228 0.00241 1.88315 A48 2.15121 -0.00101 0.00000 -0.01774 -0.01772 2.13349 A49 1.89149 0.00066 0.00000 0.00052 0.00036 1.89185 A50 2.35338 -0.00010 0.00000 0.00133 0.00141 2.35479 A51 2.03831 -0.00056 0.00000 -0.00185 -0.00177 2.03654 A52 1.89300 -0.00005 0.00000 0.00031 0.00019 1.89319 A53 2.35321 0.00019 0.00000 0.00034 0.00039 2.35361 A54 2.03696 -0.00013 0.00000 -0.00064 -0.00058 2.03638 A55 1.87805 -0.00128 0.00000 -0.00325 -0.00322 1.87484 D1 -0.63633 0.00022 0.00000 -0.04877 -0.04869 -0.68502 D2 2.43486 -0.00012 0.00000 -0.06280 -0.06303 2.37183 D3 1.46457 -0.00132 0.00000 -0.09769 -0.09762 1.36694 D4 1.37351 0.00034 0.00000 -0.04376 -0.04386 1.32965 D5 -1.83848 0.00000 0.00000 -0.05779 -0.05820 -1.89668 D6 -2.80877 -0.00120 0.00000 -0.09268 -0.09280 -2.90157 D7 -2.80636 0.00080 0.00000 -0.04050 -0.04014 -2.84650 D8 0.26483 0.00046 0.00000 -0.05453 -0.05448 0.21036 D9 -0.70546 -0.00074 0.00000 -0.08943 -0.08908 -0.79453 D10 -0.33151 0.00055 0.00000 0.10227 0.10269 -0.22883 D11 1.75044 0.00038 0.00000 0.10023 0.10035 1.85079 D12 -2.51723 0.00036 0.00000 0.09762 0.09800 -2.41923 D13 -2.42452 0.00019 0.00000 0.10140 0.10174 -2.32278 D14 -0.34256 0.00003 0.00000 0.09937 0.09940 -0.24315 D15 1.67295 0.00000 0.00000 0.09676 0.09706 1.77001 D16 1.85293 0.00041 0.00000 0.10107 0.10103 1.95396 D17 -2.34830 0.00025 0.00000 0.09903 0.09869 -2.24960 D18 -0.33279 0.00023 0.00000 0.09643 0.09635 -0.23644 D19 -3.11566 -0.00048 0.00000 -0.05047 -0.05086 3.11666 D20 -0.99640 0.00010 0.00000 -0.04970 -0.04971 -1.04612 D21 1.02917 -0.00069 0.00000 -0.05679 -0.05694 0.97222 D22 0.09597 -0.00022 0.00000 -0.03756 -0.03787 0.05810 D23 2.21523 0.00037 0.00000 -0.03679 -0.03672 2.17851 D24 -2.04238 -0.00043 0.00000 -0.04388 -0.04395 -2.08633 D25 1.31691 0.00007 0.00000 -0.07634 -0.07595 1.24096 D26 -2.84701 0.00066 0.00000 -0.07558 -0.07481 -2.92182 D27 -0.82144 -0.00013 0.00000 -0.08266 -0.08204 -0.90348 D28 -1.11319 0.00071 0.00000 0.01266 0.01411 -1.09908 D29 1.11193 0.00104 0.00000 0.03093 0.03224 1.14417 D30 -3.02509 0.00017 0.00000 0.01941 0.02080 -3.00429 D31 1.01592 -0.00009 0.00000 0.01957 0.01874 1.03465 D32 -3.04214 0.00024 0.00000 0.03783 0.03687 -3.00527 D33 -0.89598 -0.00064 0.00000 0.02631 0.02543 -0.87055 D34 2.97210 0.00006 0.00000 0.03556 0.03573 3.00783 D35 -1.08596 0.00039 0.00000 0.05383 0.05386 -1.03210 D36 1.06020 -0.00049 0.00000 0.04231 0.04242 1.10262 D37 0.94666 -0.00057 0.00000 -0.06298 -0.06322 0.88344 D38 -1.06756 -0.00037 0.00000 -0.05972 -0.05976 -1.12733 D39 3.09410 -0.00070 0.00000 -0.05471 -0.05511 3.03899 D40 -2.17973 -0.00024 0.00000 -0.06857 -0.06856 -2.24829 D41 2.08923 -0.00004 0.00000 -0.06531 -0.06510 2.02412 D42 -0.03230 -0.00037 0.00000 -0.06030 -0.06045 -0.09275 D43 -1.05392 0.00089 0.00000 -0.05310 -0.05276 -1.10668 D44 -3.06815 0.00109 0.00000 -0.04984 -0.04930 -3.11745 D45 1.09352 0.00076 0.00000 -0.04483 -0.04465 1.04887 D46 -0.55567 0.00006 0.00000 -0.04307 -0.04276 -0.59844 D47 -2.72426 0.00042 0.00000 -0.03678 -0.03633 -2.76059 D48 1.47220 -0.00024 0.00000 -0.04412 -0.04399 1.42822 D49 2.57085 -0.00025 0.00000 -0.03739 -0.03738 2.53347 D50 0.40226 0.00010 0.00000 -0.03110 -0.03094 0.37132 D51 -1.68446 -0.00055 0.00000 -0.03844 -0.03860 -1.72306 D52 1.38486 -0.00032 0.00000 -0.03362 -0.03353 1.35133 D53 -0.78372 0.00003 0.00000 -0.02733 -0.02710 -0.81082 D54 -2.87045 -0.00062 0.00000 -0.03467 -0.03476 -2.90520 D55 -1.08858 0.00022 0.00000 -0.00412 -0.00457 -1.09315 D56 1.16293 -0.00053 0.00000 -0.01854 -0.01898 1.14395 D57 3.06199 -0.00050 0.00000 -0.02239 -0.02286 3.03913 D58 3.02900 0.00072 0.00000 -0.00714 -0.00689 3.02210 D59 -1.00267 -0.00003 0.00000 -0.02155 -0.02131 -1.02398 D60 0.89638 0.00000 0.00000 -0.02540 -0.02518 0.87120 D61 1.00295 0.00065 0.00000 -0.00508 -0.00514 0.99781 D62 -3.02872 -0.00010 0.00000 -0.01949 -0.01955 -3.04827 D63 -1.12967 -0.00007 0.00000 -0.02335 -0.02343 -1.15309 D64 -0.40392 0.00027 0.00000 0.09270 0.09351 -0.31042 D65 1.76627 0.00004 0.00000 0.09204 0.09234 1.85861 D66 -2.50994 0.00000 0.00000 0.09470 0.09528 -2.41466 D67 -2.59384 0.00070 0.00000 0.10118 0.10169 -2.49215 D68 -0.42365 0.00047 0.00000 0.10051 0.10052 -0.32312 D69 1.58333 0.00042 0.00000 0.10317 0.10346 1.68679 D70 1.67162 0.00053 0.00000 0.09761 0.09784 1.76946 D71 -2.44137 0.00030 0.00000 0.09695 0.09667 -2.34470 D72 -0.43439 0.00026 0.00000 0.09961 0.09961 -0.33479 D73 -0.04996 0.00025 0.00000 0.01101 0.01106 -0.03890 D74 -1.55273 -0.00034 0.00000 -0.00880 -0.00851 -1.56123 D75 1.68871 -0.00030 0.00000 -0.02632 -0.02626 1.66245 D76 1.50734 0.00055 0.00000 0.02003 0.01994 1.52728 D77 0.00457 -0.00004 0.00000 0.00022 0.00038 0.00495 D78 -3.03718 0.00000 0.00000 -0.01730 -0.01738 -3.05456 D79 -1.73081 0.00027 0.00000 0.02705 0.02699 -1.70382 D80 3.04961 -0.00032 0.00000 0.00724 0.00743 3.05703 D81 0.00786 -0.00028 0.00000 -0.01028 -0.01033 -0.00247 D82 -1.87012 -0.00039 0.00000 0.02169 0.02192 -1.84820 D83 1.26502 -0.00046 0.00000 0.02352 0.02366 1.28869 D84 3.04048 0.00008 0.00000 0.02215 0.02229 3.06278 D85 -0.10755 0.00001 0.00000 0.02398 0.02403 -0.08352 D86 -0.01420 0.00042 0.00000 0.01783 0.01784 0.00364 D87 3.12095 0.00035 0.00000 0.01966 0.01958 3.14053 D88 1.84347 0.00045 0.00000 -0.00515 -0.00563 1.83784 D89 -1.29638 0.00032 0.00000 -0.00827 -0.00874 -1.30512 D90 0.00094 0.00005 0.00000 -0.00050 -0.00042 0.00052 D91 -3.13891 -0.00007 0.00000 -0.00361 -0.00353 3.14075 D92 -3.04753 0.00001 0.00000 -0.01920 -0.01888 -3.06641 D93 0.09581 -0.00012 0.00000 -0.02232 -0.02199 0.07382 D94 -0.00984 0.00021 0.00000 0.01169 0.01160 0.00177 D95 3.13037 0.00031 0.00000 0.01417 0.01407 -3.13874 D96 0.01457 -0.00039 0.00000 -0.01791 -0.01783 -0.00325 D97 -3.12190 -0.00034 0.00000 -0.01936 -0.01921 -3.14111 Item Value Threshold Converged? Maximum Force 0.004609 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.313639 0.001800 NO RMS Displacement 0.058189 0.001200 NO Predicted change in Energy=-1.005846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.001866 -2.289299 -2.763885 2 6 0 3.415342 -2.361913 -3.042132 3 6 0 2.484819 0.161403 -3.062579 4 6 0 1.434808 -0.817469 -2.954571 5 1 0 1.409793 -2.899490 -3.500152 6 1 0 1.756879 -2.660310 -1.736750 7 1 0 0.854320 -0.876804 -3.916981 8 1 0 0.720109 -0.591955 -2.124766 9 6 0 3.924140 -1.591225 -4.151143 10 1 0 5.031502 -1.689697 -4.274450 11 1 0 3.428635 -1.910370 -5.109630 12 6 0 3.557565 -0.062101 -4.005175 13 1 0 4.468648 0.529157 -3.722217 14 1 0 3.259770 0.243820 -5.045632 15 1 0 2.489914 1.062895 -2.440093 16 1 0 4.105439 -2.913527 -2.396014 17 6 0 3.605318 -0.055495 -0.689318 18 1 0 2.611403 0.279385 -0.394030 19 6 0 4.134715 -1.306338 -0.658333 20 1 0 3.684070 -2.244976 -0.337483 21 6 0 5.569319 -1.206807 -1.054117 22 6 0 4.684990 0.886884 -1.102795 23 8 0 5.865327 0.146932 -1.318363 24 8 0 6.482501 -2.002759 -1.187133 25 8 0 4.752338 2.090085 -1.285701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442432 0.000000 3 C 2.515631 2.689501 0.000000 4 C 1.588773 2.513064 1.439576 0.000000 5 H 1.124710 2.126264 3.273563 2.152463 0.000000 6 H 1.119230 2.131563 3.201528 2.232237 1.813081 7 H 2.154445 3.087028 2.113387 1.125486 2.138587 8 H 2.220889 3.352401 2.135706 1.118135 2.773457 9 C 2.471220 1.443170 2.515616 2.868320 2.908142 10 H 3.438026 2.140667 3.373543 3.929258 3.896141 11 H 2.771602 2.116274 3.061609 3.132740 2.764869 12 C 2.986873 2.497362 1.445416 2.486051 3.594267 13 H 3.866149 3.151231 2.122721 3.406886 4.600166 14 H 3.633921 3.290601 2.130691 2.971423 3.961227 15 H 3.402974 3.598357 1.095537 2.216688 4.241566 16 H 2.224861 1.094522 3.539196 3.440598 2.913044 17 C 3.444527 3.300211 2.633425 3.228482 4.561735 18 H 3.547659 3.825600 2.674153 3.023878 4.604031 19 C 3.154141 2.704484 3.264478 3.577877 4.247266 20 H 2.952830 2.720481 3.828186 3.734449 3.950089 21 C 4.101441 3.150570 3.926838 4.567001 5.113700 22 C 4.477333 3.990954 3.034440 4.110667 5.550754 23 O 4.790729 3.907442 3.803989 4.820451 5.821742 24 O 4.758607 3.602426 4.917555 5.477952 5.646818 25 O 5.378580 4.969194 3.466807 4.716461 6.400957 6 7 8 9 10 6 H 0.000000 7 H 2.957856 0.000000 8 H 2.345963 1.819666 0.000000 9 C 3.416029 3.160542 3.920530 0.000000 10 H 4.255016 4.270530 4.941081 1.118549 0.000000 11 H 3.838424 3.019564 4.240724 1.125201 1.820826 12 C 3.890876 2.824722 3.444973 1.579210 2.212254 13 H 4.633408 3.883044 4.226143 2.230804 2.354799 14 H 4.652027 2.883720 3.959780 2.146832 2.733540 15 H 3.859311 2.935779 2.443393 3.468292 4.171485 16 H 2.452444 4.126906 4.113846 2.204955 2.425670 17 C 3.361384 4.319762 3.266915 3.800572 4.190201 18 H 3.342890 4.103083 2.707706 4.397540 4.979138 19 C 2.941143 4.643735 3.784218 3.510730 3.745330 20 H 2.417543 4.763632 3.835613 3.876728 4.198049 21 C 4.136829 5.525949 5.003915 3.527883 3.300451 22 C 4.643093 5.069938 4.353352 4.001542 4.101004 23 O 4.993495 5.736815 5.260181 3.848901 3.578675 24 O 4.802702 6.355805 6.006220 3.936994 3.425628 25 O 5.634045 5.560630 4.914899 4.738007 4.826727 11 12 13 14 15 11 H 0.000000 12 C 2.156976 0.000000 13 H 2.992965 1.122374 0.000000 14 H 2.161746 1.124642 1.815001 0.000000 15 H 4.104623 2.203401 2.417458 2.837674 0.000000 16 H 2.971212 3.319668 3.707130 4.207668 4.292294 17 C 4.796972 3.316208 3.207122 4.380235 2.357993 18 H 5.263058 3.748627 3.819499 4.696706 2.194315 19 C 4.547247 3.616986 3.587192 4.734650 3.390177 20 H 4.790678 4.270002 4.446099 5.342359 4.097436 21 C 4.639474 3.750500 3.368057 4.834307 4.068809 22 C 5.045571 3.255068 2.652573 4.241550 2.576373 23 O 4.954157 3.548017 2.806301 4.548719 3.672966 24 O 4.971983 4.501418 4.110091 5.506461 5.187377 25 O 5.690190 3.668096 2.907505 4.446744 2.739763 16 17 18 19 20 16 H 0.000000 17 C 3.366197 0.000000 18 H 4.053982 1.089590 0.000000 19 C 2.367161 1.358614 2.214690 0.000000 20 H 2.205009 2.218968 2.743394 1.089525 0.000000 21 C 2.618498 2.305623 3.375462 1.491523 2.268374 22 C 4.056035 1.491554 2.274020 2.304468 3.375810 23 O 3.691199 2.354637 3.385256 2.354284 3.382488 24 O 2.818034 3.509678 4.563178 2.505341 2.934585 25 O 5.165985 2.504963 2.942331 3.508666 4.564325 21 22 23 24 25 21 C 0.000000 22 C 2.273312 0.000000 23 O 1.410693 1.409679 0.000000 24 O 1.218661 3.404144 2.240378 0.000000 25 O 3.404494 1.218885 2.239566 4.444609 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.355656 0.739415 -0.857465 2 6 0 -1.468782 1.343791 0.106275 3 6 0 -1.359146 -1.343244 0.141484 4 6 0 -2.411476 -0.840810 -0.702638 5 1 0 -3.420290 1.060558 -0.688960 6 1 0 -2.079408 1.008301 -1.908209 7 1 0 -3.415620 -1.028217 -0.230100 8 1 0 -2.407282 -1.306917 -1.718981 9 6 0 -1.461447 0.805664 1.445344 10 1 0 -0.726521 1.319426 2.113987 11 1 0 -2.484034 0.890802 1.907020 12 6 0 -1.156018 -0.743723 1.440923 13 1 0 -0.113587 -0.933912 1.810908 14 1 0 -1.871384 -1.161267 2.201664 15 1 0 -0.707558 -2.161005 -0.185475 16 1 0 -0.760871 2.130936 -0.171652 17 6 0 0.763278 -0.665268 -1.262294 18 1 0 0.288928 -1.350245 -1.964436 19 6 0 0.772252 0.693316 -1.260795 20 1 0 0.306876 1.393071 -1.954216 21 6 0 1.664676 1.144555 -0.154178 22 6 0 1.652814 -1.128722 -0.158361 23 8 0 2.180928 0.003365 0.494839 24 8 0 2.019376 2.227371 0.278064 25 8 0 1.993169 -2.217156 0.271932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1558475 0.7257591 0.5942440 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.2160587024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.001718 -0.007895 -0.003589 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.665594348942E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9999 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 0.000458262 0.000201391 0.000976007 2 6 -0.000671282 0.002680125 -0.000390360 3 6 0.000016070 -0.000478530 -0.000483567 4 6 0.000331209 -0.000302585 -0.000599509 5 1 0.000158449 -0.000035677 -0.000064244 6 1 0.000031237 -0.000179879 0.000081547 7 1 -0.000258843 0.000094034 0.000079045 8 1 0.000080170 -0.000000439 0.000098198 9 6 -0.000213588 -0.000322411 0.000193817 10 1 -0.000002176 0.000311463 0.000129038 11 1 0.000418808 -0.000413944 -0.000139478 12 6 0.000249184 -0.000302529 0.000506227 13 1 0.000082528 0.000317442 -0.000401545 14 1 -0.000231811 -0.000129409 -0.000020578 15 1 0.000024140 -0.000231555 0.000271225 16 1 -0.000508655 -0.000830707 -0.000016921 17 6 -0.001465225 0.000014865 -0.000013149 18 1 0.000099552 0.000427855 0.000121689 19 6 0.000809111 -0.001758569 -0.000620862 20 1 -0.000150918 0.000115159 0.000136690 21 6 0.000222532 -0.000194660 0.000220893 22 6 0.000395582 0.000873230 -0.000108360 23 8 0.000068684 0.000033182 0.000226778 24 8 0.000030065 -0.000066144 -0.000114761 25 8 0.000026916 0.000178292 -0.000067820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680125 RMS 0.000521502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104509 RMS 0.000208424 Search for a saddle point. Step number 80 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 42 55 56 71 72 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01002 -0.00007 0.00158 0.00261 0.00523 Eigenvalues --- 0.00666 0.01002 0.01107 0.01225 0.01677 Eigenvalues --- 0.01759 0.02494 0.02782 0.03042 0.03186 Eigenvalues --- 0.03533 0.03614 0.03662 0.03676 0.03851 Eigenvalues --- 0.03897 0.04055 0.04174 0.04378 0.04890 Eigenvalues --- 0.05063 0.05183 0.05476 0.05633 0.06351 Eigenvalues --- 0.06862 0.06973 0.07232 0.08107 0.08227 Eigenvalues --- 0.09202 0.09471 0.11036 0.11713 0.14347 Eigenvalues --- 0.17273 0.18831 0.21692 0.27399 0.31257 Eigenvalues --- 0.31519 0.32151 0.32204 0.32304 0.32594 Eigenvalues --- 0.32746 0.33547 0.33679 0.33883 0.34403 Eigenvalues --- 0.34486 0.37010 0.40903 0.41423 0.41760 Eigenvalues --- 0.45255 0.48067 0.54656 0.57755 0.64963 Eigenvalues --- 1.07402 1.12646 1.42857 1.44969 Eigenvectors required to have negative eigenvalues: R11 R7 D51 A18 D41 1 0.53230 0.52897 -0.18549 -0.18123 0.17508 D23 D49 D40 D5 A12 1 0.17111 -0.16860 0.16810 -0.16753 -0.15383 RFO step: Lambda0=5.127763636D-06 Lambda=-5.57775456D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08883691 RMS(Int)= 0.00338917 Iteration 2 RMS(Cart)= 0.00434065 RMS(Int)= 0.00077192 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00077189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72580 -0.00065 0.00000 -0.00288 -0.00313 2.72267 R2 3.00235 -0.00045 0.00000 -0.00066 -0.00108 3.00126 R3 2.12539 -0.00002 0.00000 0.00138 0.00138 2.12678 R4 2.11504 0.00013 0.00000 -0.00087 -0.00087 2.11416 R5 2.72720 -0.00043 0.00000 -0.00532 -0.00480 2.72240 R6 2.06835 0.00009 0.00000 0.00202 0.00202 2.07037 R7 5.11073 -0.00044 0.00000 -0.06013 -0.06011 5.05063 R8 2.72040 -0.00025 0.00000 0.00073 0.00070 2.72111 R9 2.73144 -0.00006 0.00000 -0.00670 -0.00668 2.72476 R10 2.07027 -0.00004 0.00000 0.00053 0.00053 2.07080 R11 4.97645 -0.00002 0.00000 0.04648 0.04633 5.02278 R12 2.12686 0.00006 0.00000 -0.00093 -0.00093 2.12593 R13 2.11297 0.00002 0.00000 0.00204 0.00204 2.11501 R14 2.11375 -0.00004 0.00000 0.00094 0.00094 2.11469 R15 2.12632 0.00005 0.00000 0.00044 0.00044 2.12677 R16 2.98427 -0.00031 0.00000 0.00275 0.00337 2.98765 R17 2.12098 0.00013 0.00000 -0.00157 -0.00157 2.11941 R18 2.12526 0.00005 0.00000 0.00082 0.00082 2.12608 R19 2.05903 0.00007 0.00000 0.00044 0.00044 2.05946 R20 2.56741 0.00110 0.00000 0.00497 0.00487 2.57227 R21 2.81863 0.00083 0.00000 0.00071 0.00074 2.81936 R22 2.05890 0.00000 0.00000 -0.00001 -0.00001 2.05890 R23 2.81857 0.00016 0.00000 0.00032 0.00040 2.81897 R24 2.66582 0.00036 0.00000 -0.00016 -0.00027 2.66556 R25 2.30294 0.00008 0.00000 0.00027 0.00027 2.30321 R26 2.66391 0.00027 0.00000 0.00157 0.00142 2.66533 R27 2.30336 0.00019 0.00000 -0.00021 -0.00021 2.30315 A1 1.95329 -0.00006 0.00000 0.00184 -0.00050 1.95279 A2 1.94149 -0.00009 0.00000 -0.01052 -0.01006 1.93144 A3 1.95502 -0.00005 0.00000 0.00510 0.00588 1.96090 A4 1.80919 -0.00011 0.00000 -0.00213 -0.00102 1.80817 A5 1.91677 0.00031 0.00000 0.00202 0.00237 1.91914 A6 1.88146 0.00001 0.00000 0.00319 0.00284 1.88430 A7 2.05650 0.00036 0.00000 0.01220 0.01147 2.06797 A8 2.12862 -0.00054 0.00000 -0.01542 -0.01557 2.11305 A9 1.64183 -0.00021 0.00000 -0.00754 -0.00762 1.63421 A10 2.09495 0.00020 0.00000 0.00671 0.00659 2.10154 A11 1.95533 0.00040 0.00000 0.02477 0.02379 1.97912 A12 1.05719 -0.00017 0.00000 0.01584 0.01640 1.07359 A13 2.07729 0.00013 0.00000 0.00969 0.00923 2.08652 A14 2.11799 -0.00019 0.00000 -0.00769 -0.00846 2.10953 A15 1.75863 -0.00025 0.00000 -0.03661 -0.03626 1.72237 A16 2.08786 0.00005 0.00000 -0.00224 -0.00134 2.08652 A17 1.83297 0.00028 0.00000 0.03776 0.03663 1.86960 A18 1.10820 -0.00014 0.00000 -0.02752 -0.02678 1.08142 A19 1.95908 -0.00009 0.00000 0.00448 0.00217 1.96125 A20 1.81098 0.00007 0.00000 0.00525 0.00606 1.81704 A21 1.90277 0.00003 0.00000 -0.00191 -0.00131 1.90145 A22 1.92611 0.00009 0.00000 0.00756 0.00812 1.93423 A23 1.96574 -0.00004 0.00000 -0.01003 -0.00942 1.95632 A24 1.89185 -0.00006 0.00000 -0.00440 -0.00472 1.88713 A25 1.96788 0.00019 0.00000 -0.00222 -0.00155 1.96633 A26 1.92610 -0.00013 0.00000 -0.00176 -0.00101 1.92509 A27 1.94359 -0.00009 0.00000 0.01092 0.00816 1.95175 A28 1.89346 -0.00010 0.00000 -0.00514 -0.00555 1.88790 A29 1.90206 -0.00009 0.00000 -0.00299 -0.00183 1.90023 A30 1.82467 0.00022 0.00000 0.00105 0.00164 1.82630 A31 1.96306 -0.00015 0.00000 0.00241 -0.00090 1.96215 A32 1.93541 0.00014 0.00000 0.00716 0.00829 1.94370 A33 1.94414 -0.00005 0.00000 -0.00645 -0.00577 1.93837 A34 1.92299 0.00013 0.00000 -0.00567 -0.00475 1.91824 A35 1.81248 0.00001 0.00000 0.00043 0.00161 1.81410 A36 1.88061 -0.00008 0.00000 0.00148 0.00098 1.88159 A37 1.40077 0.00001 0.00000 -0.02184 -0.02030 1.38047 A38 1.83608 -0.00021 0.00000 -0.01583 -0.01845 1.81762 A39 1.57693 0.00027 0.00000 0.05202 0.05310 1.63003 A40 2.25522 0.00022 0.00000 0.01198 0.01194 2.26716 A41 2.14271 -0.00014 0.00000 -0.01268 -0.01258 2.13013 A42 1.88174 -0.00008 0.00000 -0.00024 -0.00031 1.88143 A43 1.80863 -0.00022 0.00000 0.01539 0.01285 1.82148 A44 1.38299 0.00005 0.00000 0.02277 0.02397 1.40696 A45 1.61881 0.00027 0.00000 -0.03203 -0.03091 1.58790 A46 2.26363 -0.00011 0.00000 -0.00807 -0.00810 2.25553 A47 1.88315 -0.00002 0.00000 -0.00031 -0.00045 1.88271 A48 2.13349 0.00013 0.00000 0.00753 0.00767 2.14116 A49 1.89185 -0.00003 0.00000 -0.00018 -0.00007 1.89178 A50 2.35479 0.00001 0.00000 -0.00079 -0.00085 2.35395 A51 2.03654 0.00001 0.00000 0.00097 0.00091 2.03745 A52 1.89319 -0.00026 0.00000 -0.00084 -0.00080 1.89239 A53 2.35361 0.00016 0.00000 0.00022 0.00020 2.35381 A54 2.03638 0.00010 0.00000 0.00062 0.00059 2.03697 A55 1.87484 0.00040 0.00000 0.00165 0.00150 1.87634 D1 -0.68502 0.00007 0.00000 -0.06784 -0.06781 -0.75283 D2 2.37183 0.00035 0.00000 -0.02003 -0.02080 2.35104 D3 1.36694 0.00054 0.00000 -0.03891 -0.04018 1.32676 D4 1.32965 -0.00016 0.00000 -0.07598 -0.07566 1.25399 D5 -1.89668 0.00012 0.00000 -0.02817 -0.02864 -1.92532 D6 -2.90157 0.00031 0.00000 -0.04706 -0.04803 -2.94959 D7 -2.84650 -0.00025 0.00000 -0.07575 -0.07504 -2.92154 D8 0.21036 0.00003 0.00000 -0.02793 -0.02802 0.18233 D9 -0.79453 0.00023 0.00000 -0.04682 -0.04741 -0.84194 D10 -0.22883 -0.00015 0.00000 0.11571 0.11564 -0.11318 D11 1.85079 -0.00005 0.00000 0.13019 0.13022 1.98101 D12 -2.41923 -0.00006 0.00000 0.12694 0.12726 -2.29197 D13 -2.32278 0.00006 0.00000 0.12861 0.12849 -2.19429 D14 -0.24315 0.00016 0.00000 0.14309 0.14306 -0.10010 D15 1.77001 0.00014 0.00000 0.13984 0.14010 1.91011 D16 1.95396 -0.00003 0.00000 0.12516 0.12471 2.07867 D17 -2.24960 0.00007 0.00000 0.13964 0.13928 -2.11032 D18 -0.23644 0.00005 0.00000 0.13639 0.13632 -0.10012 D19 3.11666 -0.00004 0.00000 -0.05702 -0.05764 3.05902 D20 -1.04612 -0.00013 0.00000 -0.06643 -0.06656 -1.11267 D21 0.97222 0.00000 0.00000 -0.05968 -0.06025 0.91198 D22 0.05810 -0.00028 0.00000 -0.10275 -0.10321 -0.04511 D23 2.17851 -0.00036 0.00000 -0.11216 -0.11213 2.06638 D24 -2.08633 -0.00023 0.00000 -0.10541 -0.10582 -2.19215 D25 1.24096 -0.00026 0.00000 -0.07146 -0.07143 1.16953 D26 -2.92182 -0.00034 0.00000 -0.08087 -0.08034 -3.00216 D27 -0.90348 -0.00021 0.00000 -0.07412 -0.07403 -0.97751 D28 -1.09908 -0.00025 0.00000 -0.10798 -0.10852 -1.20761 D29 1.14417 -0.00035 0.00000 -0.11345 -0.11300 1.03117 D30 -3.00429 -0.00027 0.00000 -0.10098 -0.10111 -3.10540 D31 1.03465 0.00018 0.00000 -0.08972 -0.09127 0.94338 D32 -3.00527 0.00009 0.00000 -0.09519 -0.09575 -3.10103 D33 -0.87055 0.00016 0.00000 -0.08273 -0.08386 -0.95442 D34 3.00783 0.00020 0.00000 -0.08965 -0.09008 2.91775 D35 -1.03210 0.00010 0.00000 -0.09512 -0.09456 -1.12666 D36 1.10262 0.00018 0.00000 -0.08266 -0.08267 1.01996 D37 0.88344 0.00004 0.00000 -0.04581 -0.04612 0.83732 D38 -1.12733 -0.00004 0.00000 -0.05974 -0.06014 -1.18747 D39 3.03899 -0.00001 0.00000 -0.05259 -0.05337 2.98562 D40 -2.24829 0.00010 0.00000 -0.01827 -0.01823 -2.26653 D41 2.02412 0.00001 0.00000 -0.03220 -0.03225 1.99187 D42 -0.09275 0.00005 0.00000 -0.02505 -0.02548 -0.11823 D43 -1.10668 -0.00020 0.00000 -0.07136 -0.07008 -1.17676 D44 -3.11745 -0.00028 0.00000 -0.08529 -0.08411 3.08163 D45 1.04887 -0.00025 0.00000 -0.07814 -0.07733 0.97153 D46 -0.59844 0.00006 0.00000 -0.08213 -0.08204 -0.68048 D47 -2.76059 -0.00011 0.00000 -0.08188 -0.08141 -2.84199 D48 1.42822 -0.00006 0.00000 -0.08426 -0.08435 1.34387 D49 2.53347 0.00000 0.00000 -0.10922 -0.10960 2.42387 D50 0.37132 -0.00017 0.00000 -0.10896 -0.10897 0.26235 D51 -1.72306 -0.00012 0.00000 -0.11135 -0.11191 -1.83497 D52 1.35133 0.00002 0.00000 -0.09644 -0.09677 1.25456 D53 -0.81082 -0.00015 0.00000 -0.09619 -0.09614 -0.90696 D54 -2.90520 -0.00010 0.00000 -0.09857 -0.09908 -3.00428 D55 -1.09315 -0.00008 0.00000 -0.08767 -0.08859 -1.18173 D56 1.14395 0.00014 0.00000 -0.07978 -0.07963 1.06432 D57 3.03913 0.00011 0.00000 -0.06656 -0.06696 2.97217 D58 3.02210 -0.00024 0.00000 -0.09743 -0.09682 2.92528 D59 -1.02398 -0.00001 0.00000 -0.08954 -0.08787 -1.11185 D60 0.87120 -0.00004 0.00000 -0.07632 -0.07520 0.79600 D61 0.99781 -0.00017 0.00000 -0.07739 -0.07744 0.92038 D62 -3.04827 0.00006 0.00000 -0.06950 -0.06848 -3.11675 D63 -1.15309 0.00003 0.00000 -0.05628 -0.05581 -1.20890 D64 -0.31042 0.00005 0.00000 0.12893 0.12881 -0.18160 D65 1.85861 0.00022 0.00000 0.13575 0.13539 1.99400 D66 -2.41466 0.00019 0.00000 0.13515 0.13524 -2.27942 D67 -2.49215 -0.00006 0.00000 0.12633 0.12644 -2.36571 D68 -0.32312 0.00010 0.00000 0.13315 0.13301 -0.19011 D69 1.68679 0.00007 0.00000 0.13256 0.13287 1.81966 D70 1.76946 -0.00002 0.00000 0.13307 0.13283 1.90229 D71 -2.34470 0.00015 0.00000 0.13989 0.13940 -2.20529 D72 -0.33479 0.00012 0.00000 0.13930 0.13926 -0.19553 D73 -0.03890 -0.00001 0.00000 0.09541 0.09530 0.05640 D74 -1.56123 0.00013 0.00000 0.05448 0.05512 -1.50612 D75 1.66245 0.00020 0.00000 0.06593 0.06604 1.72849 D76 1.52728 -0.00010 0.00000 0.05693 0.05626 1.58355 D77 0.00495 0.00004 0.00000 0.01600 0.01608 0.02103 D78 -3.05456 0.00011 0.00000 0.02746 0.02700 -3.02755 D79 -1.70382 -0.00021 0.00000 0.04413 0.04391 -1.65991 D80 3.05703 -0.00007 0.00000 0.00320 0.00373 3.06076 D81 -0.00247 0.00000 0.00000 0.01465 0.01465 0.01218 D82 -1.84820 0.00008 0.00000 -0.01996 -0.01821 -1.86641 D83 1.28869 0.00011 0.00000 -0.02119 -0.01977 1.26891 D84 3.06278 -0.00013 0.00000 -0.02950 -0.02923 3.03355 D85 -0.08352 -0.00010 0.00000 -0.03072 -0.03080 -0.11432 D86 0.00364 -0.00006 0.00000 -0.01919 -0.01952 -0.01588 D87 3.14053 -0.00002 0.00000 -0.02042 -0.02109 3.11944 D88 1.83784 -0.00009 0.00000 -0.00038 -0.00223 1.83561 D89 -1.30512 -0.00009 0.00000 0.00237 0.00081 -1.30431 D90 0.00052 0.00005 0.00000 -0.00551 -0.00516 -0.00463 D91 3.14075 0.00006 0.00000 -0.00276 -0.00211 3.13863 D92 -3.06641 0.00013 0.00000 0.00575 0.00576 -3.06065 D93 0.07382 0.00014 0.00000 0.00851 0.00880 0.08262 D94 0.00177 -0.00009 0.00000 -0.00660 -0.00717 -0.00540 D95 -3.13874 -0.00009 0.00000 -0.00879 -0.00958 3.13486 D96 -0.00325 0.00009 0.00000 0.01540 0.01597 0.01272 D97 -3.14111 0.00006 0.00000 0.01637 0.01721 -3.12390 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.342854 0.001800 NO RMS Displacement 0.088689 0.001200 NO Predicted change in Energy=-4.744643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043959 -2.304585 -2.788904 2 6 0 3.462215 -2.315707 -3.042393 3 6 0 2.448593 0.162254 -3.084930 4 6 0 1.433602 -0.842790 -2.902927 5 1 0 1.494201 -2.883535 -3.582126 6 1 0 1.785815 -2.749786 -1.795527 7 1 0 0.758596 -0.896766 -3.801294 8 1 0 0.799616 -0.642488 -2.002605 9 6 0 3.969687 -1.536346 -4.142611 10 1 0 5.087227 -1.547389 -4.199551 11 1 0 3.564761 -1.926953 -5.117325 12 6 0 3.475695 -0.035928 -4.077307 13 1 0 4.348742 0.646339 -3.903648 14 1 0 3.082341 0.165192 -5.112012 15 1 0 2.471141 1.058962 -2.455468 16 1 0 4.147928 -2.873418 -2.395027 17 6 0 3.617092 -0.011640 -0.703957 18 1 0 2.646272 0.399309 -0.427658 19 6 0 4.070116 -1.294040 -0.648683 20 1 0 3.548652 -2.195930 -0.329734 21 6 0 5.521326 -1.282159 -0.993810 22 6 0 4.760839 0.859245 -1.103074 23 8 0 5.904648 0.049010 -1.259721 24 8 0 6.389547 -2.132229 -1.088996 25 8 0 4.900918 2.051402 -1.314153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440774 0.000000 3 C 2.517271 2.677598 0.000000 4 C 1.588200 2.510818 1.439947 0.000000 5 H 1.125441 2.118211 3.230310 2.151656 0.000000 6 H 1.118767 2.133873 3.252969 2.233164 1.815175 7 H 2.158482 3.146249 2.119148 1.124993 2.129884 8 H 2.220185 3.312138 2.130297 1.119214 2.828361 9 C 2.476114 1.440630 2.513495 2.906814 2.873516 10 H 3.438713 2.137754 3.335812 3.940389 3.882826 11 H 2.806597 2.113525 3.121097 3.258958 2.749382 12 C 2.976013 2.503722 1.441883 2.490048 3.504339 13 H 3.906741 3.209581 2.124900 3.423009 4.551021 14 H 3.546105 3.253074 2.123842 2.935034 3.762643 15 H 3.406921 3.565825 1.095818 2.212096 4.215099 16 H 2.214813 1.095594 3.546690 3.427678 2.907158 17 C 3.475535 3.286487 2.657943 3.208412 4.586753 18 H 3.639959 3.856671 2.675139 3.023299 4.696275 19 C 3.115616 2.672676 3.268858 3.498064 4.215083 20 H 2.885035 2.716678 3.789758 3.595239 3.907892 21 C 4.044725 3.082994 3.987581 4.532909 5.047922 22 C 4.498142 3.940521 3.124105 4.148120 5.552029 23 O 4.773125 3.838657 3.910054 4.846203 5.783202 24 O 4.669425 3.524018 4.977904 5.432715 5.544779 25 O 5.414031 4.912059 3.566291 4.787780 6.411164 6 7 8 9 10 6 H 0.000000 7 H 2.917527 0.000000 8 H 2.335846 1.817036 0.000000 9 C 3.427906 3.291909 3.927844 0.000000 10 H 4.257277 4.395334 4.901941 1.119044 0.000000 11 H 3.856947 3.266158 4.358596 1.125436 1.817768 12 C 3.927752 2.863538 3.440015 1.580995 2.212802 13 H 4.748308 3.909066 4.227450 2.228205 2.333530 14 H 4.601863 2.871503 3.941014 2.149965 2.790176 15 H 3.925781 2.927273 2.427759 3.439145 4.083968 16 H 2.440135 4.168010 4.042553 2.207619 2.428361 17 C 3.470236 4.306732 3.165853 3.778014 4.091331 18 H 3.539527 4.077321 2.641201 4.393070 4.896434 19 C 2.941510 4.589439 3.599139 3.503760 3.702345 20 H 2.358580 4.639393 3.573357 3.892346 4.214653 21 C 4.092764 5.542029 4.870462 3.519537 3.245853 22 C 4.728146 5.136332 4.330779 3.950134 3.935299 23 O 5.008505 5.816866 5.204940 3.816867 3.443728 24 O 4.698395 6.371071 5.856735 3.941493 3.422518 25 O 5.743430 5.660070 4.954967 4.662542 4.616440 11 12 13 14 15 11 H 0.000000 12 C 2.159988 0.000000 13 H 2.951182 1.121542 0.000000 14 H 2.147051 1.125073 1.815328 0.000000 15 H 4.146948 2.199608 2.406838 2.868731 0.000000 16 H 2.940541 3.366498 3.834704 4.213149 4.275381 17 C 4.811338 3.376399 3.347576 4.443891 2.350996 18 H 5.314893 3.767932 3.878393 4.710428 2.139586 19 C 4.541445 3.700223 3.799671 4.798579 3.370136 20 H 4.795168 4.326111 4.635893 5.353739 4.034117 21 C 4.609477 3.904568 3.682555 5.000305 4.113505 22 C 5.030677 3.361397 2.838726 4.401209 2.666753 23 O 4.925505 3.720996 3.125379 4.776929 3.773431 24 O 4.924326 4.670655 4.450572 5.692136 5.234965 25 O 5.663633 3.744760 2.997429 4.613972 2.862054 16 17 18 19 20 16 H 0.000000 17 C 3.366196 0.000000 18 H 4.103200 1.089821 0.000000 19 C 2.355888 1.361189 2.223424 0.000000 20 H 2.254675 2.217172 2.749389 1.089523 0.000000 21 C 2.526210 2.307453 3.378431 1.491732 2.273196 22 C 3.997196 1.491943 2.266963 2.306557 3.376618 23 O 3.593824 2.354881 3.381131 2.354285 3.384575 24 O 2.698136 3.511646 4.567073 2.505234 2.941296 25 O 5.097954 2.505333 2.932357 3.510707 4.564815 21 22 23 24 25 21 C 0.000000 22 C 2.275058 0.000000 23 O 1.410551 1.410432 0.000000 24 O 1.218806 3.406142 2.240999 0.000000 25 O 3.405900 1.218776 2.240537 4.446288 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.312513 0.868969 -0.791843 2 6 0 -1.388028 1.328793 0.213004 3 6 0 -1.443392 -1.342574 0.039035 4 6 0 -2.406195 -0.716025 -0.829235 5 1 0 -3.361959 1.190304 -0.542796 6 1 0 -2.064062 1.260950 -1.809813 7 1 0 -3.455341 -0.936837 -0.488437 8 1 0 -2.304483 -1.061138 -1.889042 9 6 0 -1.410058 0.697044 1.507539 10 1 0 -0.599381 1.069631 2.182994 11 1 0 -2.399021 0.877759 2.013406 12 6 0 -1.299954 -0.876151 1.395834 13 1 0 -0.334361 -1.224429 1.847707 14 1 0 -2.138836 -1.253252 2.043800 15 1 0 -0.794009 -2.145341 -0.327957 16 1 0 -0.658537 2.115870 -0.007628 17 6 0 0.772566 -0.661247 -1.260960 18 1 0 0.319457 -1.350644 -1.973094 19 6 0 0.766297 0.699739 -1.238331 20 1 0 0.287749 1.398126 -1.924121 21 6 0 1.669413 1.143433 -0.137068 22 6 0 1.666996 -1.131472 -0.163337 23 8 0 2.201822 -0.002060 0.490657 24 8 0 2.019183 2.223804 0.305592 25 8 0 2.005495 -2.222251 0.262145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1497285 0.7212146 0.5918397 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4958241406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.023449 0.004361 0.006996 Ang= -2.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.674568649168E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 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 -0.000662823 0.000811600 -0.001689676 2 6 0.000058816 -0.001787368 0.001572757 3 6 -0.000450268 0.000511964 0.000979208 4 6 -0.000445769 -0.000100071 0.000785736 5 1 -0.000194278 -0.000278623 0.000319537 6 1 -0.000030974 0.000302964 -0.000001196 7 1 0.000234876 -0.000002670 -0.000047014 8 1 -0.000189401 0.000099752 -0.000196816 9 6 0.000770351 0.000298927 -0.000215669 10 1 0.000047181 -0.000162508 0.000261653 11 1 0.000058782 0.000187853 -0.000072074 12 6 0.000046056 0.000018936 -0.000721924 13 1 -0.000122269 -0.000013061 -0.000150783 14 1 -0.000033838 -0.000063802 -0.000017114 15 1 0.000262998 0.000108036 -0.000128476 16 1 0.000292150 -0.000082226 -0.000580346 17 6 0.000655747 -0.001336471 -0.000053190 18 1 -0.000100068 -0.000942414 -0.000003330 19 6 -0.000887622 0.002407455 0.000293371 20 1 0.000417402 -0.000270461 -0.000168898 21 6 -0.000258153 0.000603685 -0.000215485 22 6 0.000459353 -0.000356387 -0.000079639 23 8 -0.000094733 0.000028183 0.000002873 24 8 0.000086813 0.000114588 0.000115309 25 8 0.000079671 -0.000097881 0.000011186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407455 RMS 0.000580056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001863944 RMS 0.000253648 Search for a saddle point. Step number 81 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 54 57 63 64 65 73 74 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01040 0.00051 0.00153 0.00240 0.00531 Eigenvalues --- 0.00629 0.01039 0.01107 0.01235 0.01616 Eigenvalues --- 0.01781 0.02505 0.02806 0.03058 0.03133 Eigenvalues --- 0.03565 0.03622 0.03666 0.03681 0.03875 Eigenvalues --- 0.03883 0.04058 0.04188 0.04405 0.04920 Eigenvalues --- 0.05066 0.05193 0.05461 0.05654 0.06339 Eigenvalues --- 0.06863 0.06965 0.07233 0.08110 0.08201 Eigenvalues --- 0.09193 0.09440 0.11002 0.11764 0.14433 Eigenvalues --- 0.17388 0.18853 0.21697 0.27399 0.31281 Eigenvalues --- 0.31578 0.32160 0.32204 0.32304 0.32595 Eigenvalues --- 0.32746 0.33550 0.33681 0.33897 0.34412 Eigenvalues --- 0.34490 0.37098 0.40916 0.41527 0.41982 Eigenvalues --- 0.45462 0.48109 0.54606 0.57884 0.64971 Eigenvalues --- 1.07396 1.12356 1.42830 1.44842 Eigenvectors required to have negative eigenvalues: R7 R11 D51 A18 D41 1 0.54255 0.53262 -0.18073 -0.17443 0.17115 D23 D40 D49 D5 A12 1 0.17109 0.16438 -0.16354 -0.15977 -0.15184 RFO step: Lambda0=1.450160461D-06 Lambda=-3.80537261D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03910776 RMS(Int)= 0.00060131 Iteration 2 RMS(Cart)= 0.00079468 RMS(Int)= 0.00023178 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00023178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72267 0.00080 0.00000 0.00095 0.00087 2.72354 R2 3.00126 -0.00006 0.00000 -0.00173 -0.00188 2.99939 R3 2.12678 0.00001 0.00000 -0.00059 -0.00059 2.12619 R4 2.11416 -0.00011 0.00000 0.00094 0.00094 2.11510 R5 2.72240 0.00064 0.00000 0.00104 0.00107 2.72347 R6 2.07037 -0.00012 0.00000 -0.00055 -0.00055 2.06982 R7 5.05063 0.00029 0.00000 0.01146 0.01135 5.06197 R8 2.72111 0.00021 0.00000 0.00054 0.00052 2.72162 R9 2.72476 0.00072 0.00000 0.00079 0.00090 2.72566 R10 2.07080 0.00002 0.00000 -0.00037 -0.00037 2.07043 R11 5.02278 -0.00001 0.00000 0.01131 0.01139 5.03418 R12 2.12593 -0.00010 0.00000 0.00028 0.00028 2.12621 R13 2.11501 -0.00003 0.00000 -0.00076 -0.00076 2.11424 R14 2.11469 0.00004 0.00000 0.00042 0.00042 2.11511 R15 2.12677 -0.00002 0.00000 -0.00035 -0.00035 2.12642 R16 2.98765 0.00032 0.00000 0.00292 0.00312 2.99077 R17 2.11941 -0.00013 0.00000 -0.00138 -0.00138 2.11803 R18 2.12608 0.00002 0.00000 -0.00006 -0.00006 2.12602 R19 2.05946 -0.00027 0.00000 -0.00032 -0.00032 2.05914 R20 2.57227 -0.00186 0.00000 -0.00409 -0.00408 2.56819 R21 2.81936 0.00027 0.00000 -0.00140 -0.00139 2.81797 R22 2.05890 -0.00003 0.00000 0.00010 0.00010 2.05900 R23 2.81897 0.00006 0.00000 -0.00112 -0.00110 2.81787 R24 2.66556 -0.00045 0.00000 -0.00016 -0.00020 2.66536 R25 2.30321 -0.00003 0.00000 -0.00021 -0.00021 2.30300 R26 2.66533 -0.00057 0.00000 -0.00056 -0.00060 2.66473 R27 2.30315 -0.00009 0.00000 -0.00001 -0.00001 2.30314 A1 1.95279 0.00023 0.00000 0.00633 0.00614 1.95894 A2 1.93144 0.00010 0.00000 0.00370 0.00369 1.93512 A3 1.96090 -0.00003 0.00000 -0.00543 -0.00535 1.95555 A4 1.80817 0.00017 0.00000 0.00296 0.00313 1.81130 A5 1.91914 -0.00041 0.00000 -0.00534 -0.00542 1.91371 A6 1.88430 -0.00006 0.00000 -0.00179 -0.00181 1.88249 A7 2.06797 -0.00029 0.00000 0.00309 0.00334 2.07131 A8 2.11305 0.00064 0.00000 0.00587 0.00577 2.11882 A9 1.63421 0.00028 0.00000 0.02486 0.02486 1.65907 A10 2.10154 -0.00035 0.00000 -0.00918 -0.00935 2.09219 A11 1.97912 -0.00045 0.00000 -0.02987 -0.03031 1.94881 A12 1.07359 0.00035 0.00000 -0.00291 -0.00268 1.07091 A13 2.08652 0.00002 0.00000 -0.00787 -0.00775 2.07878 A14 2.10953 0.00011 0.00000 0.00532 0.00522 2.11475 A15 1.72237 0.00025 0.00000 -0.00674 -0.00665 1.71572 A16 2.08652 -0.00012 0.00000 0.00263 0.00259 2.08911 A17 1.86960 -0.00034 0.00000 0.01558 0.01511 1.88471 A18 1.08142 0.00015 0.00000 -0.00342 -0.00311 1.07832 A19 1.96125 -0.00004 0.00000 -0.00169 -0.00189 1.95936 A20 1.81704 0.00005 0.00000 -0.00160 -0.00142 1.81562 A21 1.90145 0.00006 0.00000 0.00276 0.00270 1.90415 A22 1.93423 -0.00011 0.00000 -0.00354 -0.00349 1.93075 A23 1.95632 0.00005 0.00000 0.00337 0.00342 1.95974 A24 1.88713 -0.00001 0.00000 0.00046 0.00043 1.88756 A25 1.96633 -0.00018 0.00000 -0.00581 -0.00556 1.96077 A26 1.92509 0.00012 0.00000 0.00285 0.00294 1.92803 A27 1.95175 0.00001 0.00000 0.00522 0.00459 1.95634 A28 1.88790 0.00004 0.00000 0.00018 0.00009 1.88799 A29 1.90023 0.00019 0.00000 0.00286 0.00295 1.90318 A30 1.82630 -0.00017 0.00000 -0.00536 -0.00504 1.82126 A31 1.96215 -0.00002 0.00000 0.00144 0.00098 1.96313 A32 1.94370 -0.00004 0.00000 0.00318 0.00327 1.94697 A33 1.93837 0.00009 0.00000 -0.00246 -0.00228 1.93608 A34 1.91824 -0.00004 0.00000 -0.00326 -0.00318 1.91505 A35 1.81410 0.00005 0.00000 -0.00058 -0.00035 1.81374 A36 1.88159 -0.00003 0.00000 0.00136 0.00128 1.88288 A37 1.38047 -0.00014 0.00000 0.00471 0.00525 1.38572 A38 1.81762 0.00033 0.00000 0.00957 0.00866 1.82628 A39 1.63003 -0.00010 0.00000 -0.02288 -0.02251 1.60752 A40 2.26716 -0.00037 0.00000 -0.00839 -0.00836 2.25880 A41 2.13013 0.00031 0.00000 0.00843 0.00839 2.13852 A42 1.88143 0.00006 0.00000 0.00070 0.00069 1.88212 A43 1.82148 0.00020 0.00000 -0.00458 -0.00566 1.81583 A44 1.40696 -0.00016 0.00000 -0.02130 -0.02082 1.38614 A45 1.58790 -0.00003 0.00000 0.02964 0.03010 1.61800 A46 2.25553 0.00010 0.00000 0.00379 0.00372 2.25925 A47 1.88271 0.00002 0.00000 0.00031 0.00025 1.88295 A48 2.14116 -0.00012 0.00000 -0.00408 -0.00393 2.13723 A49 1.89178 0.00024 0.00000 0.00009 0.00014 1.89192 A50 2.35395 0.00001 0.00000 0.00040 0.00038 2.35433 A51 2.03745 -0.00024 0.00000 -0.00050 -0.00052 2.03693 A52 1.89239 0.00015 0.00000 0.00012 0.00014 1.89254 A53 2.35381 0.00003 0.00000 0.00015 0.00014 2.35395 A54 2.03697 -0.00018 0.00000 -0.00026 -0.00027 2.03670 A55 1.87634 -0.00046 0.00000 -0.00110 -0.00114 1.87520 D1 -0.75283 -0.00014 0.00000 0.00746 0.00736 -0.74547 D2 2.35104 -0.00019 0.00000 0.00051 0.00032 2.35136 D3 1.32676 -0.00061 0.00000 -0.01084 -0.01132 1.31544 D4 1.25399 0.00028 0.00000 0.01721 0.01730 1.27130 D5 -1.92532 0.00023 0.00000 0.01027 0.01026 -1.91506 D6 -2.94959 -0.00019 0.00000 -0.00109 -0.00138 -2.95097 D7 -2.92154 0.00025 0.00000 0.01381 0.01392 -2.90762 D8 0.18233 0.00020 0.00000 0.00686 0.00688 0.18921 D9 -0.84194 -0.00022 0.00000 -0.00449 -0.00476 -0.84670 D10 -0.11318 0.00022 0.00000 0.00527 0.00525 -0.10793 D11 1.98101 0.00011 0.00000 -0.00087 -0.00080 1.98021 D12 -2.29197 0.00014 0.00000 0.00007 0.00017 -2.29180 D13 -2.19429 -0.00012 0.00000 -0.00406 -0.00416 -2.19845 D14 -0.10010 -0.00024 0.00000 -0.01021 -0.01022 -0.11031 D15 1.91011 -0.00020 0.00000 -0.00926 -0.00925 1.90086 D16 2.07867 0.00004 0.00000 -0.00119 -0.00131 2.07736 D17 -2.11032 -0.00007 0.00000 -0.00733 -0.00737 -2.11769 D18 -0.10012 -0.00004 0.00000 -0.00639 -0.00639 -0.10651 D19 3.05902 -0.00004 0.00000 -0.03311 -0.03323 3.02578 D20 -1.11267 -0.00002 0.00000 -0.03482 -0.03483 -1.14750 D21 0.91198 -0.00015 0.00000 -0.03649 -0.03642 0.87556 D22 -0.04511 -0.00001 0.00000 -0.02655 -0.02664 -0.07175 D23 2.06638 0.00000 0.00000 -0.02825 -0.02823 2.03815 D24 -2.19215 -0.00013 0.00000 -0.02993 -0.02983 -2.22197 D25 1.16953 0.00011 0.00000 -0.04613 -0.04590 1.12363 D26 -3.00216 0.00012 0.00000 -0.04783 -0.04750 -3.04966 D27 -0.97751 -0.00001 0.00000 -0.04951 -0.04909 -1.02660 D28 -1.20761 0.00047 0.00000 0.07215 0.07197 -1.13564 D29 1.03117 0.00054 0.00000 0.07193 0.07213 1.10330 D30 -3.10540 0.00043 0.00000 0.06412 0.06401 -3.04140 D31 0.94338 0.00013 0.00000 0.07885 0.07833 1.02171 D32 -3.10103 0.00020 0.00000 0.07863 0.07849 -3.02254 D33 -0.95442 0.00009 0.00000 0.07082 0.07037 -0.88405 D34 2.91775 -0.00002 0.00000 0.07959 0.07947 2.99723 D35 -1.12666 0.00006 0.00000 0.07937 0.07963 -1.04703 D36 1.01996 -0.00005 0.00000 0.07156 0.07151 1.09147 D37 0.83732 0.00000 0.00000 0.00853 0.00855 0.84587 D38 -1.18747 0.00003 0.00000 0.01385 0.01372 -1.17375 D39 2.98562 0.00009 0.00000 0.01344 0.01328 2.99889 D40 -2.26653 -0.00007 0.00000 0.00630 0.00644 -2.26009 D41 1.99187 -0.00004 0.00000 0.01162 0.01161 2.00348 D42 -0.11823 0.00002 0.00000 0.01121 0.01116 -0.10707 D43 -1.17676 0.00024 0.00000 -0.00247 -0.00198 -1.17875 D44 3.08163 0.00027 0.00000 0.00286 0.00318 3.08482 D45 0.97153 0.00033 0.00000 0.00244 0.00274 0.97427 D46 -0.68048 -0.00021 0.00000 -0.03651 -0.03655 -0.71703 D47 -2.84199 -0.00011 0.00000 -0.03572 -0.03558 -2.87757 D48 1.34387 -0.00010 0.00000 -0.03792 -0.03785 1.30601 D49 2.42387 -0.00014 0.00000 -0.03425 -0.03441 2.38946 D50 0.26235 -0.00003 0.00000 -0.03346 -0.03343 0.22892 D51 -1.83497 -0.00003 0.00000 -0.03565 -0.03571 -1.87068 D52 1.25456 -0.00014 0.00000 -0.03810 -0.03839 1.21617 D53 -0.90696 -0.00003 0.00000 -0.03731 -0.03742 -0.94437 D54 -3.00428 -0.00003 0.00000 -0.03951 -0.03969 -3.04397 D55 -1.18173 0.00040 0.00000 0.07002 0.07003 -1.11170 D56 1.06432 -0.00002 0.00000 0.06172 0.06199 1.12631 D57 2.97217 0.00006 0.00000 0.05731 0.05743 3.02960 D58 2.92528 0.00040 0.00000 0.07586 0.07594 3.00122 D59 -1.11185 -0.00002 0.00000 0.06756 0.06789 -1.04396 D60 0.79600 0.00006 0.00000 0.06315 0.06333 0.85933 D61 0.92038 0.00037 0.00000 0.08011 0.07999 1.00037 D62 -3.11675 -0.00005 0.00000 0.07181 0.07195 -3.04480 D63 -1.20890 0.00003 0.00000 0.06740 0.06739 -1.14151 D64 -0.18160 0.00011 0.00000 0.04629 0.04643 -0.13517 D65 1.99400 0.00001 0.00000 0.04903 0.04900 2.04299 D66 -2.27942 -0.00001 0.00000 0.04885 0.04888 -2.23054 D67 -2.36571 0.00021 0.00000 0.04801 0.04820 -2.31752 D68 -0.19011 0.00010 0.00000 0.05075 0.05076 -0.13935 D69 1.81966 0.00008 0.00000 0.05057 0.05065 1.87030 D70 1.90229 0.00016 0.00000 0.04920 0.04930 1.95159 D71 -2.20529 0.00006 0.00000 0.05194 0.05187 -2.15343 D72 -0.19553 0.00004 0.00000 0.05176 0.05175 -0.14377 D73 0.05640 -0.00002 0.00000 -0.06034 -0.06042 -0.00402 D74 -1.50612 0.00000 0.00000 -0.02956 -0.02933 -1.53545 D75 1.72849 0.00002 0.00000 -0.02955 -0.02952 1.69897 D76 1.58355 -0.00002 0.00000 -0.04803 -0.04828 1.53526 D77 0.02103 0.00000 0.00000 -0.01724 -0.01719 0.00383 D78 -3.02755 0.00002 0.00000 -0.01723 -0.01738 -3.04493 D79 -1.65991 -0.00005 0.00000 -0.03901 -0.03913 -1.69904 D80 3.06076 -0.00002 0.00000 -0.00823 -0.00804 3.05272 D81 0.01218 0.00000 0.00000 -0.00821 -0.00823 0.00395 D82 -1.86641 -0.00029 0.00000 0.00534 0.00602 -1.86039 D83 1.26891 -0.00021 0.00000 0.00763 0.00817 1.27709 D84 3.03355 -0.00003 0.00000 0.01459 0.01470 3.04824 D85 -0.11432 0.00004 0.00000 0.01688 0.01685 -0.09747 D86 -0.01588 0.00003 0.00000 0.00758 0.00745 -0.00843 D87 3.11944 0.00011 0.00000 0.00987 0.00961 3.12905 D88 1.83561 0.00017 0.00000 0.01151 0.01080 1.84641 D89 -1.30431 0.00009 0.00000 0.01022 0.00962 -1.29469 D90 -0.00463 -0.00004 0.00000 0.00626 0.00641 0.00177 D91 3.13863 -0.00012 0.00000 0.00496 0.00522 -3.13933 D92 -3.06065 -0.00003 0.00000 0.00578 0.00576 -3.05489 D93 0.08262 -0.00011 0.00000 0.00449 0.00458 0.08719 D94 -0.00540 0.00006 0.00000 -0.00139 -0.00162 -0.00702 D95 3.13486 0.00012 0.00000 -0.00037 -0.00068 3.13419 D96 0.01272 -0.00007 0.00000 -0.00355 -0.00333 0.00939 D97 -3.12390 -0.00012 0.00000 -0.00536 -0.00504 -3.12894 Item Value Threshold Converged? Maximum Force 0.001864 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.149161 0.001800 NO RMS Displacement 0.039122 0.001200 NO Predicted change in Energy=-2.191800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010450 -2.286362 -2.795350 2 6 0 3.430506 -2.334983 -3.036666 3 6 0 2.470626 0.169050 -3.086435 4 6 0 1.431939 -0.812709 -2.908920 5 1 0 1.449540 -2.856205 -3.586916 6 1 0 1.738161 -2.721953 -1.800931 7 1 0 0.763956 -0.850923 -3.813508 8 1 0 0.795039 -0.599474 -2.014144 9 6 0 3.974108 -1.561102 -4.124164 10 1 0 5.093028 -1.581412 -4.143208 11 1 0 3.599152 -1.951321 -5.110740 12 6 0 3.485500 -0.056243 -4.086271 13 1 0 4.364788 0.623414 -3.940888 14 1 0 3.078157 0.122156 -5.119695 15 1 0 2.520030 1.062810 -2.454660 16 1 0 4.100084 -2.910658 -2.388630 17 6 0 3.614969 -0.043984 -0.690220 18 1 0 2.627274 0.320376 -0.409072 19 6 0 4.109654 -1.309350 -0.657134 20 1 0 3.625091 -2.234130 -0.345438 21 6 0 5.555082 -1.245554 -1.017963 22 6 0 4.726494 0.870992 -1.078837 23 8 0 5.893932 0.101635 -1.262147 24 8 0 6.448539 -2.065574 -1.138481 25 8 0 4.827427 2.071530 -1.263020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441235 0.000000 3 C 2.515062 2.682168 0.000000 4 C 1.587207 2.515533 1.440220 0.000000 5 H 1.125130 2.121008 3.231914 2.153106 0.000000 6 H 1.119263 2.130919 3.247603 2.228592 1.814130 7 H 2.156589 3.149033 2.117004 1.125141 2.131320 8 H 2.221057 3.317111 2.132611 1.118810 2.827511 9 C 2.479456 1.441197 2.516101 2.915396 2.887797 10 H 3.437435 2.134545 3.325338 3.939281 3.899943 11 H 2.827942 2.115991 3.141234 3.292607 2.785980 12 C 2.969120 2.509452 1.442358 2.485057 3.497752 13 H 3.914328 3.231503 2.127060 3.424764 4.553209 14 H 3.513337 3.240477 2.122602 2.910589 3.724572 15 H 3.404804 3.565486 1.095622 2.215370 4.217420 16 H 2.218499 1.095302 3.553402 3.433816 2.909336 17 C 3.469051 3.284587 2.663973 3.206117 4.581323 18 H 3.587461 3.821042 2.686208 2.993651 4.645042 19 C 3.151694 2.678682 3.282313 3.533744 4.248834 20 H 2.934598 2.700138 3.823759 3.660847 3.953123 21 C 4.099610 3.126634 3.974110 4.556685 5.103841 22 C 4.504686 3.973784 3.100341 4.127729 5.560655 23 O 4.809852 3.892877 3.879638 4.843270 5.822885 24 O 4.742425 3.575501 4.961034 5.465382 5.622270 25 O 5.410602 4.951218 3.535362 4.749438 6.410396 6 7 8 9 10 6 H 0.000000 7 H 2.915526 0.000000 8 H 2.332349 1.817114 0.000000 9 C 3.427017 3.302414 3.934894 0.000000 10 H 4.247614 4.402634 4.895898 1.119266 0.000000 11 H 3.874531 3.306362 4.390836 1.125253 1.817860 12 C 3.921986 2.848284 3.439097 1.582647 2.216647 13 H 4.761309 3.893057 4.236851 2.226731 2.330777 14 H 4.571514 2.829936 3.921457 2.151085 2.813427 15 H 3.919580 2.931320 2.435741 3.433147 4.057513 16 H 2.441245 4.171635 4.050325 2.202101 2.414824 17 C 3.453636 4.305155 3.164387 3.771286 4.058505 18 H 3.461728 4.053897 2.603741 4.376737 4.862150 19 C 2.987925 4.622396 3.651310 3.478800 3.632320 20 H 2.432475 4.703921 3.669588 3.854031 4.123583 21 C 4.166735 5.561088 4.905895 3.499648 3.177018 22 C 4.728721 5.113231 4.300396 3.969280 3.941954 23 O 5.053055 5.808052 5.201515 3.826429 3.431414 24 O 4.801805 6.398877 5.905784 3.910448 3.331697 25 O 5.728035 5.617608 4.894752 4.702160 4.659400 11 12 13 14 15 11 H 0.000000 12 C 2.157261 0.000000 13 H 2.929849 1.120811 0.000000 14 H 2.137948 1.125043 1.815562 0.000000 15 H 4.159838 2.201492 2.409372 2.880755 0.000000 16 H 2.929358 3.377481 3.869010 4.207257 4.276608 17 C 4.814476 3.398540 3.402131 4.464977 2.353111 18 H 5.311387 3.794757 3.947722 4.736302 2.178793 19 C 4.528503 3.703892 3.818862 4.798713 3.374188 20 H 4.773757 4.330878 4.651879 5.352080 4.066914 21 C 4.590707 3.887433 3.667879 4.982970 4.074823 22 C 5.049019 3.382971 2.895422 4.427901 2.607330 23 O 4.928723 3.714989 3.128289 4.775949 3.705288 24 O 4.889876 4.637507 4.407512 5.656474 5.191559 25 O 5.700608 3.781392 3.079294 4.661968 2.785965 16 17 18 19 20 16 H 0.000000 17 C 3.367158 0.000000 18 H 4.065391 1.089652 0.000000 19 C 2.358465 1.359029 2.216978 0.000000 20 H 2.204075 2.217142 2.743208 1.089576 0.000000 21 C 2.601599 2.305478 3.375640 1.491151 2.270339 22 C 4.050781 1.491205 2.271230 2.304824 3.375314 23 O 3.682494 2.354141 3.383288 2.353841 3.382868 24 O 2.791465 3.509542 4.563645 2.504786 2.937548 25 O 5.159285 2.504706 2.938782 3.508938 4.563582 21 22 23 24 25 21 C 0.000000 22 C 2.273770 0.000000 23 O 1.410448 1.410115 0.000000 24 O 1.218697 3.404764 2.240464 0.000000 25 O 3.404788 1.218771 2.240071 4.445126 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.346511 0.797932 -0.831789 2 6 0 -1.426112 1.342639 0.134294 3 6 0 -1.417153 -1.339434 0.113461 4 6 0 -2.400254 -0.787607 -0.782771 5 1 0 -3.402454 1.109185 -0.599358 6 1 0 -2.110732 1.134487 -1.872889 7 1 0 -3.440318 -1.014084 -0.418194 8 1 0 -2.300005 -1.189614 -1.822038 9 6 0 -1.407119 0.784241 1.462782 10 1 0 -0.577509 1.201213 2.087792 11 1 0 -2.380229 0.988717 1.989508 12 6 0 -1.295751 -0.794363 1.443332 13 1 0 -0.338843 -1.112126 1.932792 14 1 0 -2.146922 -1.133792 2.096032 15 1 0 -0.741834 -2.139701 -0.208881 16 1 0 -0.720477 2.136200 -0.134084 17 6 0 0.768927 -0.668613 -1.253214 18 1 0 0.295126 -1.353174 -1.956230 19 6 0 0.776274 0.690364 -1.243882 20 1 0 0.307490 1.389925 -1.935279 21 6 0 1.681102 1.135899 -0.145559 22 6 0 1.664754 -1.137782 -0.157282 23 8 0 2.207542 -0.008296 0.489298 24 8 0 2.037370 2.216810 0.290246 25 8 0 2.001060 -2.228126 0.271031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1512077 0.7178555 0.5892884 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1989493889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.015413 -0.000836 -0.000901 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.695550712686E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9999 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 0.000011646 -0.000128301 -0.000102237 2 6 -0.000049235 0.000234233 -0.000037018 3 6 0.000040441 -0.000265323 0.000019842 4 6 0.000077342 0.000197850 0.000042072 5 1 0.000017064 -0.000037236 0.000015436 6 1 -0.000008435 -0.000012153 0.000010031 7 1 -0.000033630 0.000039300 0.000017281 8 1 -0.000033562 0.000038337 -0.000009012 9 6 0.000059058 -0.000084998 -0.000006084 10 1 0.000014793 0.000009196 0.000019135 11 1 0.000080833 -0.000041453 -0.000020824 12 6 -0.000081041 0.000103982 0.000066769 13 1 -0.000007874 0.000031923 -0.000067302 14 1 -0.000052567 0.000020386 0.000018859 15 1 0.000057636 0.000009223 -0.000015811 16 1 -0.000096997 -0.000038956 0.000162071 17 6 -0.000865002 -0.000186192 0.000237553 18 1 -0.000035682 0.000016145 -0.000079591 19 6 -0.000436062 -0.000485284 0.000329791 20 1 0.000013501 -0.000117705 -0.000063680 21 6 0.000651474 0.000011923 -0.000245741 22 6 0.000589685 0.000629454 -0.000240170 23 8 0.000019859 -0.000007125 -0.000045018 24 8 0.000038489 -0.000017243 -0.000006356 25 8 0.000028266 0.000080018 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865002 RMS 0.000200087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896099 RMS 0.000099950 Search for a saddle point. Step number 82 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 31 32 41 42 43 44 48 49 57 58 62 63 65 66 67 73 74 75 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01044 0.00022 0.00154 0.00213 0.00484 Eigenvalues --- 0.00609 0.01026 0.01098 0.01267 0.01598 Eigenvalues --- 0.01763 0.02475 0.02797 0.03016 0.03122 Eigenvalues --- 0.03552 0.03620 0.03668 0.03676 0.03876 Eigenvalues --- 0.03881 0.04036 0.04185 0.04409 0.04917 Eigenvalues --- 0.05063 0.05188 0.05450 0.05661 0.06339 Eigenvalues --- 0.06864 0.06961 0.07233 0.08110 0.08195 Eigenvalues --- 0.09189 0.09457 0.11002 0.11776 0.14447 Eigenvalues --- 0.17410 0.18855 0.21697 0.27394 0.31293 Eigenvalues --- 0.31591 0.32162 0.32204 0.32304 0.32595 Eigenvalues --- 0.32746 0.33551 0.33680 0.33904 0.34414 Eigenvalues --- 0.34491 0.37126 0.40930 0.41585 0.42063 Eigenvalues --- 0.45481 0.48137 0.54559 0.57934 0.64992 Eigenvalues --- 1.07379 1.12278 1.42815 1.44800 Eigenvectors required to have negative eigenvalues: R7 R11 D51 A18 D23 1 -0.54842 -0.53056 0.17687 0.17431 -0.16974 D41 D5 D40 D49 D2 1 -0.16859 0.16260 -0.16198 0.16129 0.15062 RFO step: Lambda0=7.884548851D-08 Lambda=-4.98453731D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02888097 RMS(Int)= 0.00054128 Iteration 2 RMS(Cart)= 0.00065422 RMS(Int)= 0.00015320 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72354 0.00001 0.00000 -0.00046 -0.00048 2.72306 R2 2.99939 0.00016 0.00000 0.00068 0.00065 3.00004 R3 2.12619 0.00000 0.00000 -0.00007 -0.00007 2.12611 R4 2.11510 0.00002 0.00000 -0.00026 -0.00026 2.11484 R5 2.72347 0.00002 0.00000 -0.00010 -0.00009 2.72338 R6 2.06982 0.00006 0.00000 0.00035 0.00035 2.07017 R7 5.06197 -0.00010 0.00000 -0.00846 -0.00847 5.05351 R8 2.72162 -0.00011 0.00000 -0.00009 -0.00009 2.72153 R9 2.72566 -0.00009 0.00000 -0.00167 -0.00168 2.72398 R10 2.07043 0.00000 0.00000 0.00009 0.00009 2.07052 R11 5.03418 -0.00006 0.00000 0.00646 0.00647 5.04065 R12 2.12621 0.00000 0.00000 -0.00009 -0.00009 2.12611 R13 2.11424 0.00002 0.00000 0.00032 0.00032 2.11456 R14 2.11511 0.00001 0.00000 0.00075 0.00075 2.11586 R15 2.12642 0.00001 0.00000 -0.00033 -0.00033 2.12609 R16 2.99077 0.00008 0.00000 0.00272 0.00273 2.99350 R17 2.11803 0.00000 0.00000 -0.00091 -0.00091 2.11711 R18 2.12602 0.00000 0.00000 -0.00005 -0.00005 2.12597 R19 2.05914 0.00002 0.00000 0.00005 0.00005 2.05919 R20 2.56819 0.00037 0.00000 0.00080 0.00085 2.56904 R21 2.81797 0.00090 0.00000 0.00086 0.00087 2.81884 R22 2.05900 0.00008 0.00000 0.00047 0.00047 2.05947 R23 2.81787 0.00072 0.00000 0.00063 0.00063 2.81850 R24 2.66536 0.00015 0.00000 -0.00048 -0.00050 2.66486 R25 2.30300 0.00004 0.00000 -0.00001 -0.00001 2.30299 R26 2.66473 0.00013 0.00000 0.00011 0.00009 2.66482 R27 2.30314 0.00008 0.00000 -0.00009 -0.00009 2.30306 A1 1.95894 -0.00005 0.00000 0.00125 0.00060 1.95954 A2 1.93512 0.00001 0.00000 -0.00162 -0.00148 1.93364 A3 1.95555 0.00000 0.00000 0.00068 0.00087 1.95642 A4 1.81130 0.00004 0.00000 0.00150 0.00168 1.81298 A5 1.91371 0.00001 0.00000 -0.00343 -0.00320 1.91052 A6 1.88249 -0.00002 0.00000 0.00167 0.00157 1.88407 A7 2.07131 0.00001 0.00000 0.00336 0.00319 2.07450 A8 2.11882 -0.00005 0.00000 -0.00297 -0.00289 2.11593 A9 1.65907 0.00002 0.00000 0.01740 0.01753 1.67659 A10 2.09219 0.00004 0.00000 -0.00020 -0.00013 2.09206 A11 1.94881 0.00004 0.00000 -0.01538 -0.01553 1.93329 A12 1.07091 -0.00008 0.00000 -0.00153 -0.00144 1.06947 A13 2.07878 0.00004 0.00000 -0.00002 -0.00022 2.07856 A14 2.11475 0.00000 0.00000 -0.00001 0.00003 2.11478 A15 1.71572 0.00000 0.00000 -0.01525 -0.01515 1.70058 A16 2.08911 -0.00004 0.00000 0.00004 0.00019 2.08930 A17 1.88471 0.00004 0.00000 0.02041 0.02032 1.90502 A18 1.07832 -0.00002 0.00000 -0.00431 -0.00424 1.07408 A19 1.95936 0.00000 0.00000 0.00054 -0.00008 1.95927 A20 1.81562 0.00002 0.00000 -0.00047 -0.00032 1.81529 A21 1.90415 0.00003 0.00000 0.00171 0.00196 1.90611 A22 1.93075 -0.00002 0.00000 0.00131 0.00146 1.93221 A23 1.95974 0.00000 0.00000 -0.00157 -0.00139 1.95835 A24 1.88756 -0.00002 0.00000 -0.00149 -0.00158 1.88598 A25 1.96077 0.00002 0.00000 -0.00337 -0.00313 1.95764 A26 1.92803 -0.00001 0.00000 0.00209 0.00231 1.93034 A27 1.95634 -0.00003 0.00000 0.00309 0.00223 1.95857 A28 1.88799 -0.00002 0.00000 -0.00149 -0.00162 1.88637 A29 1.90318 0.00001 0.00000 0.00148 0.00182 1.90499 A30 1.82126 0.00003 0.00000 -0.00179 -0.00158 1.81969 A31 1.96313 0.00001 0.00000 -0.00018 -0.00107 1.96206 A32 1.94697 0.00001 0.00000 0.00359 0.00386 1.95083 A33 1.93608 -0.00003 0.00000 -0.00238 -0.00218 1.93391 A34 1.91505 0.00000 0.00000 -0.00451 -0.00419 1.91086 A35 1.81374 0.00003 0.00000 0.00177 0.00202 1.81577 A36 1.88288 -0.00001 0.00000 0.00157 0.00144 1.88432 A37 1.38572 -0.00001 0.00000 0.00199 0.00204 1.38776 A38 1.82628 -0.00001 0.00000 -0.00261 -0.00273 1.82355 A39 1.60752 0.00001 0.00000 -0.00173 -0.00168 1.60583 A40 2.25880 0.00003 0.00000 0.00144 0.00148 2.26028 A41 2.13852 0.00002 0.00000 -0.00127 -0.00128 2.13724 A42 1.88212 -0.00005 0.00000 -0.00001 -0.00003 1.88209 A43 1.81583 -0.00006 0.00000 0.00195 0.00182 1.81765 A44 1.38614 0.00000 0.00000 0.00164 0.00169 1.38783 A45 1.61800 0.00001 0.00000 -0.00454 -0.00450 1.61351 A46 2.25925 0.00004 0.00000 0.00140 0.00143 2.26068 A47 1.88295 -0.00007 0.00000 -0.00041 -0.00042 1.88253 A48 2.13723 0.00004 0.00000 -0.00096 -0.00097 2.13625 A49 1.89192 0.00001 0.00000 0.00032 0.00034 1.89226 A50 2.35433 0.00001 0.00000 -0.00038 -0.00039 2.35394 A51 2.03693 -0.00002 0.00000 0.00006 0.00005 2.03699 A52 1.89254 -0.00008 0.00000 -0.00017 -0.00015 1.89239 A53 2.35395 0.00006 0.00000 -0.00009 -0.00010 2.35385 A54 2.03670 0.00002 0.00000 0.00026 0.00025 2.03695 A55 1.87520 0.00019 0.00000 0.00026 0.00025 1.87546 D1 -0.74547 -0.00003 0.00000 -0.03117 -0.03108 -0.77655 D2 2.35136 -0.00004 0.00000 -0.02643 -0.02644 2.32492 D3 1.31544 0.00003 0.00000 -0.03679 -0.03678 1.27866 D4 1.27130 0.00000 0.00000 -0.02956 -0.02955 1.24175 D5 -1.91506 -0.00001 0.00000 -0.02482 -0.02492 -1.93997 D6 -2.95097 0.00006 0.00000 -0.03518 -0.03525 -2.98622 D7 -2.90762 -0.00002 0.00000 -0.02810 -0.02797 -2.93559 D8 0.18921 -0.00002 0.00000 -0.02335 -0.02334 0.16587 D9 -0.84670 0.00005 0.00000 -0.03371 -0.03368 -0.88038 D10 -0.10793 0.00004 0.00000 0.05848 0.05848 -0.04945 D11 1.98021 0.00002 0.00000 0.06005 0.06000 2.04020 D12 -2.29180 0.00002 0.00000 0.05885 0.05888 -2.23292 D13 -2.19845 0.00002 0.00000 0.05886 0.05891 -2.13954 D14 -0.11031 0.00001 0.00000 0.06043 0.06042 -0.04989 D15 1.90086 0.00000 0.00000 0.05923 0.05931 1.96017 D16 2.07736 0.00001 0.00000 0.05768 0.05765 2.13501 D17 -2.11769 0.00000 0.00000 0.05925 0.05916 -2.05853 D18 -0.10651 0.00000 0.00000 0.05805 0.05805 -0.04847 D19 3.02578 0.00001 0.00000 -0.03701 -0.03718 2.98861 D20 -1.14750 -0.00001 0.00000 -0.03974 -0.03976 -1.18727 D21 0.87556 0.00001 0.00000 -0.03875 -0.03889 0.83667 D22 -0.07175 0.00001 0.00000 -0.04161 -0.04167 -0.11342 D23 2.03815 -0.00001 0.00000 -0.04434 -0.04426 1.99389 D24 -2.22197 0.00001 0.00000 -0.04335 -0.04338 -2.26536 D25 1.12363 -0.00005 0.00000 -0.05053 -0.05058 1.07305 D26 -3.04966 -0.00007 0.00000 -0.05327 -0.05316 -3.10282 D27 -1.02660 -0.00005 0.00000 -0.05227 -0.05229 -1.07888 D28 -1.13564 -0.00002 0.00000 0.00588 0.00596 -1.12968 D29 1.10330 0.00002 0.00000 0.00752 0.00766 1.11096 D30 -3.04140 0.00006 0.00000 0.00731 0.00742 -3.03398 D31 1.02171 0.00001 0.00000 0.01333 0.01306 1.03477 D32 -3.02254 0.00006 0.00000 0.01497 0.01476 -3.00778 D33 -0.88405 0.00010 0.00000 0.01476 0.01452 -0.86953 D34 2.99723 0.00003 0.00000 0.01931 0.01929 3.01652 D35 -1.04703 0.00008 0.00000 0.02095 0.02099 -1.02604 D36 1.09147 0.00012 0.00000 0.02074 0.02075 1.11222 D37 0.84587 0.00001 0.00000 -0.02333 -0.02347 0.82240 D38 -1.17375 0.00001 0.00000 -0.02391 -0.02395 -1.19770 D39 2.99889 0.00005 0.00000 -0.02186 -0.02200 2.97689 D40 -2.26009 -0.00002 0.00000 -0.02343 -0.02347 -2.28356 D41 2.00348 -0.00002 0.00000 -0.02401 -0.02395 1.97953 D42 -0.10707 0.00002 0.00000 -0.02195 -0.02200 -0.12907 D43 -1.17875 -0.00005 0.00000 -0.03777 -0.03777 -1.21652 D44 3.08482 -0.00005 0.00000 -0.03835 -0.03824 3.04657 D45 0.97427 -0.00001 0.00000 -0.03629 -0.03630 0.93797 D46 -0.71703 -0.00004 0.00000 -0.04626 -0.04618 -0.76321 D47 -2.87757 -0.00005 0.00000 -0.04291 -0.04278 -2.92035 D48 1.30601 -0.00002 0.00000 -0.04570 -0.04572 1.26029 D49 2.38946 -0.00001 0.00000 -0.04617 -0.04618 2.34328 D50 0.22892 -0.00002 0.00000 -0.04282 -0.04278 0.18614 D51 -1.87068 0.00001 0.00000 -0.04561 -0.04573 -1.91641 D52 1.21617 0.00000 0.00000 -0.05103 -0.05101 1.16516 D53 -0.94437 -0.00001 0.00000 -0.04768 -0.04761 -0.99198 D54 -3.04397 0.00003 0.00000 -0.05047 -0.05055 -3.09453 D55 -1.11170 0.00001 0.00000 0.00708 0.00692 -1.10478 D56 1.12631 0.00004 0.00000 0.00903 0.00891 1.13522 D57 3.02960 -0.00001 0.00000 0.00818 0.00805 3.03765 D58 3.00122 -0.00005 0.00000 0.00649 0.00669 3.00791 D59 -1.04396 -0.00002 0.00000 0.00844 0.00869 -1.03527 D60 0.85933 -0.00007 0.00000 0.00759 0.00782 0.86716 D61 1.00037 0.00002 0.00000 0.01594 0.01594 1.01631 D62 -3.04480 0.00005 0.00000 0.01788 0.01793 -3.02687 D63 -1.14151 0.00000 0.00000 0.01704 0.01707 -1.12444 D64 -0.13517 0.00002 0.00000 0.07249 0.07248 -0.06269 D65 2.04299 0.00003 0.00000 0.07363 0.07358 2.11657 D66 -2.23054 0.00003 0.00000 0.07435 0.07441 -2.15613 D67 -2.31752 0.00001 0.00000 0.07357 0.07361 -2.24391 D68 -0.13935 0.00002 0.00000 0.07471 0.07470 -0.06464 D69 1.87030 0.00002 0.00000 0.07543 0.07554 1.94584 D70 1.95159 0.00002 0.00000 0.07553 0.07545 2.02705 D71 -2.15343 0.00003 0.00000 0.07667 0.07655 -2.07688 D72 -0.14377 0.00003 0.00000 0.07739 0.07738 -0.06639 D73 -0.00402 0.00000 0.00000 -0.00221 -0.00220 -0.00622 D74 -1.53545 0.00003 0.00000 -0.00624 -0.00622 -1.54167 D75 1.69897 -0.00003 0.00000 -0.00658 -0.00658 1.69239 D76 1.53526 -0.00002 0.00000 -0.00138 -0.00139 1.53387 D77 0.00383 0.00001 0.00000 -0.00541 -0.00542 -0.00158 D78 -3.04493 -0.00005 0.00000 -0.00575 -0.00577 -3.05071 D79 -1.69904 0.00001 0.00000 0.00062 0.00062 -1.69842 D80 3.05272 0.00004 0.00000 -0.00342 -0.00340 3.04931 D81 0.00395 -0.00003 0.00000 -0.00376 -0.00376 0.00019 D82 -1.86039 0.00004 0.00000 0.00543 0.00552 -1.85487 D83 1.27709 0.00001 0.00000 0.00667 0.00675 1.28384 D84 3.04824 0.00005 0.00000 0.00406 0.00406 3.05230 D85 -0.09747 0.00002 0.00000 0.00530 0.00529 -0.09218 D86 -0.00843 0.00002 0.00000 0.00206 0.00205 -0.00638 D87 3.12905 0.00000 0.00000 0.00331 0.00328 3.13233 D88 1.84641 -0.00004 0.00000 0.00469 0.00460 1.85101 D89 -1.29469 -0.00003 0.00000 0.00668 0.00660 -1.28809 D90 0.00177 0.00003 0.00000 0.00427 0.00429 0.00606 D91 -3.13933 0.00004 0.00000 0.00625 0.00629 -3.13304 D92 -3.05489 -0.00004 0.00000 0.00381 0.00381 -3.05108 D93 0.08719 -0.00002 0.00000 0.00579 0.00581 0.09300 D94 -0.00702 -0.00001 0.00000 -0.00290 -0.00293 -0.00995 D95 3.13419 -0.00002 0.00000 -0.00447 -0.00452 3.12967 D96 0.00939 0.00000 0.00000 0.00065 0.00068 0.01006 D97 -3.12894 0.00001 0.00000 -0.00034 -0.00030 -3.12924 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.143956 0.001800 NO RMS Displacement 0.028867 0.001200 NO Predicted change in Energy=-2.843504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004017 -2.285482 -2.815894 2 6 0 3.427998 -2.333762 -3.031250 3 6 0 2.474489 0.170261 -3.088727 4 6 0 1.434300 -0.805461 -2.888548 5 1 0 1.457330 -2.825686 -3.637565 6 1 0 1.709590 -2.751007 -1.841707 7 1 0 0.733628 -0.826239 -3.768580 8 1 0 0.830775 -0.597691 -1.969472 9 6 0 3.996013 -1.556880 -4.103968 10 1 0 5.115268 -1.550754 -4.074365 11 1 0 3.675331 -1.965892 -5.101801 12 6 0 3.468121 -0.063337 -4.106550 13 1 0 4.335120 0.639612 -4.010055 14 1 0 3.027199 0.068432 -5.133138 15 1 0 2.540661 1.065572 -2.460609 16 1 0 4.082396 -2.917136 -2.374343 17 6 0 3.615085 -0.043429 -0.686981 18 1 0 2.628326 0.323647 -0.405987 19 6 0 4.107686 -1.310142 -0.656049 20 1 0 3.624003 -2.234987 -0.342317 21 6 0 5.551725 -1.248523 -1.024132 22 6 0 4.728088 0.870230 -1.076228 23 8 0 5.893135 0.098401 -1.264662 24 8 0 6.441733 -2.070839 -1.154106 25 8 0 4.831513 2.071117 -1.256409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440983 0.000000 3 C 2.515245 2.680039 0.000000 4 C 1.587551 2.516127 1.440172 0.000000 5 H 1.125091 2.119702 3.211157 2.154731 0.000000 6 H 1.119125 2.131205 3.267099 2.226390 1.815026 7 H 2.156592 3.174257 2.117973 1.125091 2.130422 8 H 2.222963 3.299527 2.131731 1.118978 2.852905 9 C 2.481541 1.441149 2.515704 2.933300 2.876163 10 H 3.435616 2.132621 3.302588 3.938419 3.898301 11 H 2.849702 2.117471 3.171378 3.356681 2.793342 12 C 2.957588 2.512511 1.441471 2.484090 3.448739 13 H 3.926352 3.259122 2.128634 3.429397 4.519813 14 H 3.457953 3.217003 2.120254 2.887767 3.616234 15 H 3.412299 3.559279 1.095670 2.215385 4.207222 16 H 2.216667 1.095486 3.553551 3.425783 2.914629 17 C 3.486347 3.282716 2.667397 3.191146 4.593779 18 H 3.606240 3.820118 2.691521 2.977195 4.661826 19 C 3.168855 2.674202 3.282811 3.519339 4.267399 20 H 2.957277 2.697876 3.827449 3.649882 3.987738 21 C 4.107546 3.117128 3.967983 4.541535 5.107010 22 C 4.517247 3.972142 3.101422 4.116003 5.560405 23 O 4.818139 3.887563 3.875502 4.830650 5.818704 24 O 4.743515 3.560253 4.950183 5.448289 5.619754 25 O 5.422793 4.952057 3.539238 4.741269 6.405754 6 7 8 9 10 6 H 0.000000 7 H 2.893108 0.000000 8 H 2.329250 1.816167 0.000000 9 C 3.430962 3.359982 3.936350 0.000000 10 H 4.245470 4.451651 4.867831 1.119663 0.000000 11 H 3.886999 3.424894 4.446904 1.125078 1.816971 12 C 3.930079 2.858968 3.436311 1.584092 2.219581 13 H 4.805355 3.895866 4.239732 2.224497 2.326042 14 H 4.529774 2.814769 3.908553 2.153933 2.846541 15 H 3.954743 2.924912 2.435440 3.419932 4.009735 16 H 2.437521 4.186883 4.014571 2.202127 2.413275 17 C 3.506463 4.290902 3.115183 3.756520 3.999619 18 H 3.515517 4.027301 2.554317 4.368296 4.811991 19 C 3.038543 4.615873 3.601501 3.458540 3.571834 20 H 2.485845 4.698736 3.623602 3.840344 4.076791 21 C 4.205698 5.560970 4.858459 3.464205 3.096088 22 C 4.776049 5.107101 4.259310 3.948925 3.872970 23 O 5.094522 5.809051 5.158370 3.794823 3.349510 24 O 4.829969 6.400544 5.858142 3.866185 3.249294 25 O 5.774240 5.612338 4.861779 4.687111 4.597754 11 12 13 14 15 11 H 0.000000 12 C 2.157123 0.000000 13 H 2.901014 1.120328 0.000000 14 H 2.135306 1.125014 1.816099 0.000000 15 H 4.177697 2.200850 2.408798 2.893686 0.000000 16 H 2.917121 3.394414 3.922994 4.199763 4.271575 17 C 4.815614 3.422784 3.468114 4.486250 2.351601 18 H 5.328121 3.814339 4.000285 4.750809 2.186231 19 C 4.514604 3.724181 3.886209 4.807519 3.369870 20 H 4.767362 4.348542 4.713949 5.349195 4.068720 21 C 4.545643 3.904789 3.736432 4.999153 4.060174 22 C 5.035586 3.412026 2.968999 4.471512 2.596057 23 O 4.889131 3.739409 3.202734 4.814519 3.688468 24 O 4.821649 4.646436 4.465514 5.662881 5.173238 25 O 5.693965 3.812877 3.142957 4.721792 2.776548 16 17 18 19 20 16 H 0.000000 17 C 3.365080 0.000000 18 H 4.060963 1.089677 0.000000 19 C 2.352787 1.359476 2.218176 0.000000 20 H 2.191936 2.218513 2.746277 1.089824 0.000000 21 C 2.601206 2.305754 3.376401 1.491486 2.270264 22 C 4.055387 1.491664 2.270898 2.305530 3.376389 23 O 3.688310 2.354430 3.383347 2.354194 3.382954 24 O 2.787772 3.509778 4.564572 2.504894 2.936928 25 O 5.166587 2.505045 2.937839 3.509597 4.564666 21 22 23 24 25 21 C 0.000000 22 C 2.273809 0.000000 23 O 1.410184 1.410164 0.000000 24 O 1.218692 3.404781 2.240264 0.000000 25 O 3.404801 1.218726 2.240250 4.445119 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.362850 0.788690 -0.821903 2 6 0 -1.424151 1.340636 0.121830 3 6 0 -1.413871 -1.339382 0.125307 4 6 0 -2.383764 -0.798435 -0.791634 5 1 0 -3.416368 1.077603 -0.552723 6 1 0 -2.165240 1.139187 -1.866194 7 1 0 -3.428817 -1.050761 -0.459931 8 1 0 -2.246198 -1.188396 -1.831403 9 6 0 -1.376439 0.795769 1.455155 10 1 0 -0.510272 1.192979 2.043051 11 1 0 -2.320556 1.039535 2.016422 12 6 0 -1.321087 -0.787355 1.453650 13 1 0 -0.394274 -1.129367 1.982024 14 1 0 -2.207566 -1.091953 2.075769 15 1 0 -0.727353 -2.136649 -0.180556 16 1 0 -0.727638 2.134909 -0.168152 17 6 0 0.771526 -0.675815 -1.252636 18 1 0 0.299110 -1.366550 -1.950564 19 6 0 0.775155 0.683654 -1.250315 20 1 0 0.307638 1.379710 -1.946483 21 6 0 1.674400 1.136831 -0.150078 22 6 0 1.668354 -1.136967 -0.153500 23 8 0 2.205496 -0.002465 0.489108 24 8 0 2.021697 2.220906 0.285095 25 8 0 2.009544 -2.224191 0.278734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501646 0.7187743 0.5900428 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2301644872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002466 -0.000106 -0.000755 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.698559521254E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9999 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 0.000089507 0.000009723 -0.000116280 2 6 -0.000150043 -0.000066200 -0.000054282 3 6 -0.000104607 0.000217755 0.000053074 4 6 -0.000007005 -0.000088217 0.000070346 5 1 -0.000008410 -0.000014796 0.000025523 6 1 0.000006215 -0.000033033 0.000008201 7 1 0.000002288 -0.000010952 0.000005073 8 1 -0.000028214 0.000038506 -0.000013229 9 6 0.000029532 0.000190745 0.000112203 10 1 -0.000025265 -0.000046818 0.000019962 11 1 -0.000026064 0.000019692 -0.000009805 12 6 0.000155064 -0.000225153 -0.000065286 13 1 -0.000008402 0.000018930 -0.000057589 14 1 -0.000021865 -0.000032707 -0.000005958 15 1 0.000009674 0.000003364 0.000012470 16 1 0.000024504 0.000017314 -0.000008236 17 6 -0.000283954 -0.000542988 0.000131714 18 1 0.000008188 -0.000088105 -0.000006665 19 6 -0.000567212 0.000089947 0.000245092 20 1 -0.000053580 0.000147458 -0.000115117 21 6 0.000420348 0.000018535 -0.000085991 22 6 0.000361171 0.000242162 -0.000080412 23 8 0.000025612 0.000101934 -0.000098082 24 8 0.000113610 -0.000066675 0.000034698 25 8 0.000038909 0.000099577 -0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567212 RMS 0.000142784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564474 RMS 0.000069650 Search for a saddle point. Step number 83 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 28 31 32 39 40 41 43 44 48 49 57 58 61 62 63 66 67 69 70 73 74 75 76 77 78 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01025 0.00017 0.00177 0.00217 0.00448 Eigenvalues --- 0.00598 0.00999 0.01092 0.01235 0.01576 Eigenvalues --- 0.01728 0.02465 0.02763 0.03021 0.03100 Eigenvalues --- 0.03555 0.03623 0.03660 0.03669 0.03878 Eigenvalues --- 0.03882 0.04036 0.04179 0.04401 0.04943 Eigenvalues --- 0.05064 0.05194 0.05451 0.05633 0.06340 Eigenvalues --- 0.06863 0.06955 0.07233 0.08110 0.08190 Eigenvalues --- 0.09183 0.09443 0.11002 0.11791 0.14458 Eigenvalues --- 0.17442 0.18859 0.21694 0.27414 0.31307 Eigenvalues --- 0.31612 0.32166 0.32205 0.32304 0.32595 Eigenvalues --- 0.32746 0.33553 0.33681 0.33916 0.34417 Eigenvalues --- 0.34491 0.37181 0.40939 0.41673 0.42186 Eigenvalues --- 0.45537 0.48164 0.54574 0.57998 0.65015 Eigenvalues --- 1.07329 1.11899 1.42732 1.44653 Eigenvectors required to have negative eigenvalues: R7 R11 D51 A18 D23 1 -0.54370 -0.52603 0.17868 0.17385 -0.17317 D5 D41 D49 D40 D2 1 0.16645 -0.16463 0.16075 -0.15821 0.15527 RFO step: Lambda0=7.160330569D-08 Lambda=-1.49744162D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02010483 RMS(Int)= 0.00025479 Iteration 2 RMS(Cart)= 0.00031133 RMS(Int)= 0.00006806 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72306 -0.00009 0.00000 -0.00055 -0.00055 2.72252 R2 3.00004 0.00000 0.00000 -0.00061 -0.00062 2.99941 R3 2.12611 -0.00001 0.00000 0.00007 0.00007 2.12618 R4 2.11484 0.00002 0.00000 0.00004 0.00004 2.11488 R5 2.72338 -0.00004 0.00000 0.00036 0.00038 2.72376 R6 2.07017 0.00000 0.00000 0.00006 0.00006 2.07023 R7 5.05351 0.00004 0.00000 -0.01210 -0.01208 5.04143 R8 2.72153 0.00006 0.00000 0.00089 0.00087 2.72241 R9 2.72398 0.00014 0.00000 -0.00008 -0.00009 2.72389 R10 2.07052 0.00001 0.00000 -0.00011 -0.00011 2.07041 R11 5.04065 0.00003 0.00000 0.00031 0.00029 5.04094 R12 2.12611 -0.00001 0.00000 0.00004 0.00004 2.12615 R13 2.11456 0.00001 0.00000 0.00024 0.00024 2.11480 R14 2.11586 -0.00002 0.00000 0.00029 0.00029 2.11615 R15 2.12609 0.00001 0.00000 0.00016 0.00016 2.12625 R16 2.99350 -0.00014 0.00000 -0.00013 -0.00012 2.99338 R17 2.11711 0.00000 0.00000 -0.00071 -0.00071 2.11640 R18 2.12597 0.00001 0.00000 0.00023 0.00023 2.12620 R19 2.05919 -0.00004 0.00000 -0.00008 -0.00008 2.05911 R20 2.56904 -0.00024 0.00000 -0.00072 -0.00069 2.56835 R21 2.81884 0.00055 0.00000 0.00100 0.00101 2.81984 R22 2.05947 -0.00013 0.00000 -0.00050 -0.00050 2.05897 R23 2.81850 0.00056 0.00000 0.00108 0.00109 2.81959 R24 2.66486 0.00010 0.00000 0.00004 0.00002 2.66488 R25 2.30299 0.00012 0.00000 0.00004 0.00004 2.30304 R26 2.66482 0.00001 0.00000 -0.00004 -0.00005 2.66477 R27 2.30306 0.00010 0.00000 0.00002 0.00002 2.30308 A1 1.95954 0.00001 0.00000 0.00050 0.00024 1.95978 A2 1.93364 0.00001 0.00000 -0.00093 -0.00087 1.93278 A3 1.95642 -0.00002 0.00000 0.00044 0.00051 1.95694 A4 1.81298 0.00001 0.00000 0.00129 0.00136 1.81434 A5 1.91052 0.00001 0.00000 -0.00147 -0.00137 1.90915 A6 1.88407 -0.00001 0.00000 0.00020 0.00016 1.88422 A7 2.07450 0.00003 0.00000 0.00129 0.00119 2.07569 A8 2.11593 0.00000 0.00000 0.00065 0.00067 2.11661 A9 1.67659 0.00001 0.00000 0.00559 0.00564 1.68224 A10 2.09206 -0.00002 0.00000 -0.00176 -0.00170 2.09036 A11 1.93329 -0.00004 0.00000 -0.00579 -0.00584 1.92745 A12 1.06947 0.00002 0.00000 0.00381 0.00381 1.07327 A13 2.07856 -0.00002 0.00000 -0.00178 -0.00184 2.07672 A14 2.11478 0.00000 0.00000 0.00093 0.00096 2.11574 A15 1.70058 0.00000 0.00000 -0.01432 -0.01425 1.68633 A16 2.08930 0.00002 0.00000 0.00084 0.00088 2.09017 A17 1.90502 -0.00003 0.00000 0.01590 0.01583 1.92086 A18 1.07408 0.00003 0.00000 0.00020 0.00025 1.07433 A19 1.95927 -0.00001 0.00000 0.00056 0.00029 1.95956 A20 1.81529 -0.00001 0.00000 -0.00048 -0.00040 1.81489 A21 1.90611 0.00004 0.00000 0.00203 0.00213 1.90824 A22 1.93221 0.00001 0.00000 0.00039 0.00045 1.93266 A23 1.95835 -0.00001 0.00000 -0.00115 -0.00107 1.95728 A24 1.88598 -0.00001 0.00000 -0.00134 -0.00138 1.88459 A25 1.95764 -0.00003 0.00000 -0.00253 -0.00244 1.95520 A26 1.93034 -0.00002 0.00000 0.00062 0.00072 1.93106 A27 1.95857 0.00005 0.00000 0.00223 0.00186 1.96042 A28 1.88637 0.00002 0.00000 -0.00122 -0.00127 1.88510 A29 1.90499 0.00001 0.00000 0.00275 0.00290 1.90789 A30 1.81969 -0.00003 0.00000 -0.00187 -0.00178 1.81791 A31 1.96206 -0.00003 0.00000 -0.00077 -0.00118 1.96088 A32 1.95083 0.00001 0.00000 0.00309 0.00322 1.95405 A33 1.93391 0.00001 0.00000 -0.00229 -0.00220 1.93171 A34 1.91086 0.00001 0.00000 -0.00190 -0.00176 1.90911 A35 1.81577 0.00000 0.00000 0.00142 0.00153 1.81729 A36 1.88432 -0.00001 0.00000 0.00032 0.00026 1.88457 A37 1.38776 -0.00002 0.00000 -0.00429 -0.00426 1.38349 A38 1.82355 0.00002 0.00000 -0.00107 -0.00114 1.82241 A39 1.60583 0.00002 0.00000 0.00786 0.00788 1.61372 A40 2.26028 -0.00003 0.00000 -0.00046 -0.00045 2.25983 A41 2.13724 0.00002 0.00000 0.00026 0.00026 2.13750 A42 1.88209 0.00001 0.00000 0.00007 0.00006 1.88215 A43 1.81765 0.00002 0.00000 0.00180 0.00176 1.81941 A44 1.38783 -0.00004 0.00000 -0.00467 -0.00465 1.38318 A45 1.61351 0.00004 0.00000 0.00421 0.00422 1.61773 A46 2.26068 -0.00003 0.00000 -0.00165 -0.00163 2.25905 A47 1.88253 -0.00001 0.00000 0.00006 0.00005 1.88258 A48 2.13625 0.00005 0.00000 0.00156 0.00156 2.13781 A49 1.89226 -0.00001 0.00000 -0.00016 -0.00015 1.89211 A50 2.35394 0.00002 0.00000 -0.00003 -0.00004 2.35390 A51 2.03699 -0.00001 0.00000 0.00019 0.00019 2.03717 A52 1.89239 0.00001 0.00000 -0.00011 -0.00010 1.89228 A53 2.35385 0.00002 0.00000 -0.00002 -0.00003 2.35382 A54 2.03695 -0.00004 0.00000 0.00014 0.00013 2.03708 A55 1.87546 0.00000 0.00000 0.00017 0.00016 1.87562 D1 -0.77655 0.00000 0.00000 -0.01876 -0.01870 -0.79525 D2 2.32492 0.00000 0.00000 -0.01349 -0.01348 2.31144 D3 1.27866 -0.00003 0.00000 -0.02145 -0.02146 1.25721 D4 1.24175 0.00002 0.00000 -0.01743 -0.01742 1.22433 D5 -1.93997 0.00002 0.00000 -0.01217 -0.01219 -1.95217 D6 -2.98622 -0.00001 0.00000 -0.02013 -0.02017 -3.00639 D7 -2.93559 0.00000 0.00000 -0.01753 -0.01747 -2.95306 D8 0.16587 0.00000 0.00000 -0.01227 -0.01225 0.15363 D9 -0.88038 -0.00003 0.00000 -0.02023 -0.02023 -0.90060 D10 -0.04945 0.00001 0.00000 0.03797 0.03798 -0.01147 D11 2.04020 0.00001 0.00000 0.03844 0.03842 2.07862 D12 -2.23292 0.00001 0.00000 0.03755 0.03756 -2.19536 D13 -2.13954 -0.00001 0.00000 0.03803 0.03806 -2.10148 D14 -0.04989 -0.00001 0.00000 0.03850 0.03850 -0.01139 D15 1.96017 -0.00001 0.00000 0.03761 0.03765 1.99782 D16 2.13501 0.00000 0.00000 0.03780 0.03779 2.17280 D17 -2.05853 0.00000 0.00000 0.03826 0.03823 -2.02030 D18 -0.04847 0.00000 0.00000 0.03738 0.03738 -0.01109 D19 2.98861 0.00003 0.00000 -0.02375 -0.02382 2.96479 D20 -1.18727 0.00002 0.00000 -0.02659 -0.02659 -1.21386 D21 0.83667 0.00000 0.00000 -0.02714 -0.02720 0.80947 D22 -0.11342 0.00003 0.00000 -0.02899 -0.02902 -0.14244 D23 1.99389 0.00002 0.00000 -0.03183 -0.03179 1.96210 D24 -2.26536 0.00000 0.00000 -0.03239 -0.03240 -2.29776 D25 1.07305 0.00003 0.00000 -0.02756 -0.02760 1.04546 D26 -3.10282 0.00001 0.00000 -0.03040 -0.03037 -3.13319 D27 -1.07888 -0.00001 0.00000 -0.03095 -0.03098 -1.10986 D28 -1.12968 -0.00001 0.00000 -0.00210 -0.00207 -1.13175 D29 1.11096 -0.00005 0.00000 -0.00468 -0.00463 1.10632 D30 -3.03398 -0.00001 0.00000 -0.00358 -0.00356 -3.03753 D31 1.03477 0.00001 0.00000 0.00011 0.00001 1.03478 D32 -3.00778 -0.00003 0.00000 -0.00248 -0.00255 -3.01033 D33 -0.86953 0.00001 0.00000 -0.00138 -0.00147 -0.87100 D34 3.01652 0.00000 0.00000 0.00125 0.00123 3.01774 D35 -1.02604 -0.00004 0.00000 -0.00134 -0.00134 -1.02737 D36 1.11222 0.00000 0.00000 -0.00024 -0.00026 1.11196 D37 0.82240 -0.00003 0.00000 -0.01620 -0.01625 0.80615 D38 -1.19770 -0.00002 0.00000 -0.01620 -0.01621 -1.21391 D39 2.97689 0.00000 0.00000 -0.01397 -0.01403 2.96286 D40 -2.28356 -0.00001 0.00000 -0.01620 -0.01620 -2.29976 D41 1.97953 0.00000 0.00000 -0.01620 -0.01616 1.96336 D42 -0.12907 0.00001 0.00000 -0.01397 -0.01398 -0.14305 D43 -1.21652 0.00001 0.00000 -0.02499 -0.02499 -1.24151 D44 3.04657 0.00003 0.00000 -0.02499 -0.02495 3.02162 D45 0.93797 0.00004 0.00000 -0.02276 -0.02277 0.91520 D46 -0.76321 0.00001 0.00000 -0.02962 -0.02957 -0.79278 D47 -2.92035 0.00001 0.00000 -0.02888 -0.02882 -2.94917 D48 1.26029 0.00000 0.00000 -0.02980 -0.02981 1.23048 D49 2.34328 -0.00001 0.00000 -0.02962 -0.02961 2.31367 D50 0.18614 -0.00001 0.00000 -0.02888 -0.02886 0.15728 D51 -1.91641 -0.00002 0.00000 -0.02980 -0.02985 -1.94626 D52 1.16516 -0.00003 0.00000 -0.03750 -0.03750 1.12766 D53 -0.99198 -0.00003 0.00000 -0.03676 -0.03674 -1.02873 D54 -3.09453 -0.00004 0.00000 -0.03768 -0.03773 -3.13226 D55 -1.10478 0.00002 0.00000 0.00238 0.00230 -1.10248 D56 1.13522 -0.00001 0.00000 0.00116 0.00111 1.13633 D57 3.03765 0.00000 0.00000 0.00333 0.00328 3.04093 D58 3.00791 0.00006 0.00000 0.00541 0.00552 3.01343 D59 -1.03527 0.00003 0.00000 0.00418 0.00433 -1.03094 D60 0.86716 0.00004 0.00000 0.00636 0.00650 0.87365 D61 1.01631 0.00002 0.00000 0.01138 0.01136 1.02767 D62 -3.02687 -0.00001 0.00000 0.01015 0.01017 -3.01670 D63 -1.12444 0.00000 0.00000 0.01233 0.01234 -1.11210 D64 -0.06269 0.00003 0.00000 0.04834 0.04832 -0.01437 D65 2.11657 0.00003 0.00000 0.05037 0.05034 2.16692 D66 -2.15613 0.00003 0.00000 0.05061 0.05064 -2.10549 D67 -2.24391 0.00002 0.00000 0.04799 0.04800 -2.19591 D68 -0.06464 0.00002 0.00000 0.05003 0.05002 -0.01463 D69 1.94584 0.00002 0.00000 0.05027 0.05031 1.99616 D70 2.02705 0.00001 0.00000 0.04910 0.04906 2.07611 D71 -2.07688 0.00001 0.00000 0.05114 0.05109 -2.02579 D72 -0.06639 0.00001 0.00000 0.05138 0.05138 -0.01501 D73 -0.00622 -0.00001 0.00000 0.00314 0.00315 -0.00306 D74 -1.54167 0.00004 0.00000 0.00819 0.00819 -1.53348 D75 1.69239 0.00004 0.00000 0.00840 0.00841 1.70080 D76 1.53387 -0.00003 0.00000 -0.00349 -0.00349 1.53038 D77 -0.00158 0.00002 0.00000 0.00156 0.00155 -0.00003 D78 -3.05071 0.00002 0.00000 0.00177 0.00176 -3.04894 D79 -1.69842 -0.00004 0.00000 -0.00508 -0.00507 -1.70349 D80 3.04931 0.00001 0.00000 -0.00004 -0.00003 3.04928 D81 0.00019 0.00001 0.00000 0.00018 0.00018 0.00037 D82 -1.85487 -0.00001 0.00000 -0.00074 -0.00069 -1.85556 D83 1.28384 -0.00001 0.00000 0.00059 0.00063 1.28447 D84 3.05230 0.00000 0.00000 -0.00066 -0.00065 3.05165 D85 -0.09218 0.00000 0.00000 0.00067 0.00066 -0.09151 D86 -0.00638 0.00001 0.00000 0.00085 0.00084 -0.00554 D87 3.13233 0.00002 0.00000 0.00217 0.00215 3.13448 D88 1.85101 0.00001 0.00000 0.00223 0.00220 1.85321 D89 -1.28809 0.00000 0.00000 0.00196 0.00193 -1.28616 D90 0.00606 -0.00003 0.00000 -0.00115 -0.00114 0.00492 D91 -3.13304 -0.00003 0.00000 -0.00142 -0.00141 -3.13445 D92 -3.05108 -0.00002 0.00000 -0.00075 -0.00075 -3.05183 D93 0.09300 -0.00003 0.00000 -0.00102 -0.00102 0.09198 D94 -0.00995 0.00003 0.00000 0.00166 0.00164 -0.00830 D95 3.12967 0.00004 0.00000 0.00187 0.00186 3.13152 D96 0.01006 -0.00003 0.00000 -0.00155 -0.00154 0.00853 D97 -3.12924 -0.00003 0.00000 -0.00260 -0.00258 -3.13182 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.110346 0.001800 NO RMS Displacement 0.020090 0.001200 NO Predicted change in Energy=-7.898230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.004185 -2.284194 -2.826556 2 6 0 3.429580 -2.331017 -3.030647 3 6 0 2.475721 0.172403 -3.092886 4 6 0 1.437902 -0.802136 -2.872357 5 1 0 1.464394 -2.806892 -3.664004 6 1 0 1.700000 -2.768535 -1.864596 7 1 0 0.713513 -0.814312 -3.733165 8 1 0 0.859086 -0.597578 -1.936662 9 6 0 4.007305 -1.551187 -4.096287 10 1 0 5.125450 -1.526751 -4.040210 11 1 0 3.718417 -1.973452 -5.098400 12 6 0 3.451684 -0.068098 -4.126012 13 1 0 4.308349 0.651001 -4.068448 14 1 0 2.984153 0.029559 -5.144743 15 1 0 2.553293 1.070332 -2.469927 16 1 0 4.079133 -2.919595 -2.373515 17 6 0 3.614848 -0.042441 -0.690377 18 1 0 2.627620 0.327134 -0.414527 19 6 0 4.102506 -1.310670 -0.659301 20 1 0 3.611759 -2.233504 -0.351594 21 6 0 5.550150 -1.253260 -1.016058 22 6 0 4.734419 0.868670 -1.068646 23 8 0 5.897777 0.092995 -1.251443 24 8 0 6.438421 -2.078372 -1.140284 25 8 0 4.843865 2.069926 -1.242796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440693 0.000000 3 C 2.515581 2.679708 0.000000 4 C 1.587221 2.515813 1.440635 0.000000 5 H 1.125125 2.118857 3.197681 2.155564 0.000000 6 H 1.119144 2.131325 3.280176 2.225085 1.815173 7 H 2.155998 3.189192 2.118713 1.125113 2.130488 8 H 2.224373 3.287713 2.131487 1.119105 2.869003 9 C 2.482339 1.441351 2.514623 2.942944 2.868809 10 H 3.433507 2.131205 3.287189 3.935347 3.896617 11 H 2.862940 2.118226 3.189212 3.395291 2.798702 12 C 2.948715 2.514184 1.441421 2.483099 3.415226 13 H 3.932789 3.277453 2.130563 3.432449 4.495406 14 H 3.418739 3.200020 2.118732 2.871645 3.542275 15 H 3.417828 3.556890 1.095614 2.216344 4.200523 16 H 2.216842 1.095520 3.556526 3.421780 2.918034 17 C 3.490409 3.278531 2.667549 3.174471 4.594464 18 H 3.609099 3.814839 2.687121 2.954930 4.662009 19 C 3.169810 2.667812 3.281504 3.500905 4.269257 20 H 2.951661 2.687010 3.820164 3.623357 3.988987 21 C 4.112736 3.117202 3.974650 4.534307 5.110655 22 C 4.526033 3.973670 3.111920 4.112419 5.562257 23 O 4.826185 3.890167 3.886860 4.828986 5.821055 24 O 4.748508 3.562363 4.957987 5.443717 5.625021 25 O 5.434192 4.956301 3.554086 4.743921 6.408310 6 7 8 9 10 6 H 0.000000 7 H 2.878141 0.000000 8 H 2.329245 1.815375 0.000000 9 C 3.433081 3.394689 3.935052 0.000000 10 H 4.243705 4.479624 4.846663 1.119816 0.000000 11 H 3.894054 3.498131 4.479441 1.125164 1.816328 12 C 3.933797 2.865091 3.434409 1.584031 2.221829 13 H 4.832564 3.896460 4.242744 2.222843 2.326168 14 H 4.498638 2.803654 3.898845 2.155193 2.868318 15 H 3.978873 2.921035 2.436521 3.410508 3.978269 16 H 2.437641 4.196220 3.993909 2.201282 2.410946 17 C 3.532283 4.274587 3.075001 3.745739 3.963140 18 H 3.542082 3.997508 2.509921 4.357405 4.777199 19 C 3.057800 4.602204 3.558079 3.446706 3.538877 20 H 2.496048 4.674287 3.572941 3.826845 4.049278 21 C 4.223711 5.564927 4.825300 3.457881 3.066050 22 C 4.803176 5.108794 4.233385 3.943477 3.836814 23 O 5.117191 5.818826 5.131747 3.790825 3.316216 24 O 4.842891 6.410574 5.827174 3.863445 3.230751 25 O 5.803553 5.619660 4.845152 4.685585 4.565184 11 12 13 14 15 11 H 0.000000 12 C 2.155704 0.000000 13 H 2.880377 1.119951 0.000000 14 H 2.133857 1.125137 1.816066 0.000000 15 H 4.187004 2.201306 2.410670 2.902324 0.000000 16 H 2.906940 3.405286 3.959102 4.192397 4.272821 17 C 4.813543 3.439603 3.517551 4.499371 2.352013 18 H 5.331154 3.822357 4.034957 4.752958 2.186902 19 C 4.504709 3.739738 3.938630 4.813119 3.368620 20 H 4.755121 4.354405 4.756113 5.337567 4.064852 21 C 4.532046 3.934461 3.805964 5.027525 4.061277 22 C 5.034762 3.445349 3.037717 4.514654 2.600302 23 O 4.880460 3.777892 3.282250 4.863230 3.691269 24 O 4.803761 4.677219 4.534405 5.693069 5.174603 25 O 5.699230 3.849968 3.206936 4.779834 2.784198 16 17 18 19 20 16 H 0.000000 17 C 3.365491 0.000000 18 H 4.060268 1.089632 0.000000 19 C 2.351109 1.359110 2.217568 0.000000 20 H 2.185709 2.217102 2.743968 1.089559 0.000000 21 C 2.604468 2.305980 3.376488 1.492061 2.271509 22 C 4.059930 1.492197 2.271505 2.305732 3.376094 23 O 3.693536 2.354762 3.383663 2.354550 3.383520 24 O 2.791909 3.509985 4.564580 2.505436 2.938727 25 O 5.172877 2.505543 2.938553 3.509774 4.564191 21 22 23 24 25 21 C 0.000000 22 C 2.273932 0.000000 23 O 1.410196 1.410137 0.000000 24 O 1.218716 3.404969 2.240422 0.000000 25 O 3.404969 1.218738 2.240326 4.445391 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.366252 0.792927 -0.817305 2 6 0 -1.421189 1.340709 0.122050 3 6 0 -1.420530 -1.338997 0.125381 4 6 0 -2.372257 -0.794260 -0.808913 5 1 0 -3.418568 1.069744 -0.531105 6 1 0 -2.184663 1.158220 -1.859452 7 1 0 -3.423127 -1.060613 -0.507905 8 1 0 -2.204973 -1.170914 -1.849367 9 6 0 -1.366668 0.794745 1.454882 10 1 0 -0.481357 1.172159 2.027396 11 1 0 -2.294433 1.063614 2.031905 12 6 0 -1.354972 -0.789242 1.456233 13 1 0 -0.456173 -1.153845 2.016157 14 1 0 -2.270031 -1.070046 2.047630 15 1 0 -0.728534 -2.135970 -0.168466 16 1 0 -0.726973 2.136851 -0.168442 17 6 0 0.769788 -0.678173 -1.246346 18 1 0 0.295358 -1.369421 -1.942328 19 6 0 0.772543 0.680934 -1.245230 20 1 0 0.300673 1.374541 -1.940490 21 6 0 1.677396 1.135897 -0.149559 22 6 0 1.672585 -1.138030 -0.150837 23 8 0 2.211223 -0.002596 0.488809 24 8 0 2.027075 2.220653 0.282064 25 8 0 2.017969 -2.224728 0.279418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501431 0.7167904 0.5886563 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0408962961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000281 0.000853 0.000575 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699339771660E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9999 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 -0.000038893 -0.000064717 0.000041019 2 6 0.000083385 -0.000144940 -0.000158423 3 6 -0.000068928 0.000118360 -0.000010965 4 6 -0.000019033 0.000063003 0.000027738 5 1 -0.000012788 0.000020326 -0.000001030 6 1 0.000000893 0.000003479 -0.000003186 7 1 0.000017536 -0.000012497 -0.000006987 8 1 0.000006208 -0.000010659 -0.000002609 9 6 -0.000026702 0.000211189 0.000012261 10 1 -0.000005087 0.000019511 0.000004477 11 1 -0.000017819 0.000014254 0.000013907 12 6 0.000078471 -0.000209995 0.000016312 13 1 0.000001698 -0.000003652 0.000011591 14 1 0.000000884 -0.000034763 0.000002794 15 1 0.000014654 -0.000008427 -0.000001863 16 1 -0.000005978 0.000009303 0.000040569 17 6 -0.000039977 0.000225427 -0.000021713 18 1 0.000002861 -0.000002502 -0.000012813 19 6 -0.000082366 -0.000171326 0.000075014 20 1 0.000018496 -0.000082487 0.000016431 21 6 0.000061633 0.000002449 -0.000072737 22 6 0.000034552 0.000083119 0.000046591 23 8 -0.000008597 -0.000024933 -0.000016012 24 8 0.000002593 0.000019719 0.000014902 25 8 0.000002305 -0.000019240 -0.000015270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225427 RMS 0.000064295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220235 RMS 0.000029182 Search for a saddle point. Step number 84 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 28 32 39 40 41 43 44 48 49 52 53 58 61 62 66 67 68 69 70 74 75 76 77 78 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00977 0.00013 0.00154 0.00244 0.00406 Eigenvalues --- 0.00597 0.00985 0.01053 0.01239 0.01564 Eigenvalues --- 0.01709 0.02471 0.02743 0.03026 0.03087 Eigenvalues --- 0.03553 0.03617 0.03647 0.03667 0.03877 Eigenvalues --- 0.03884 0.04039 0.04181 0.04406 0.04947 Eigenvalues --- 0.05062 0.05205 0.05445 0.05595 0.06342 Eigenvalues --- 0.06863 0.06953 0.07233 0.08111 0.08186 Eigenvalues --- 0.09189 0.09441 0.11001 0.11797 0.14458 Eigenvalues --- 0.17454 0.18863 0.21694 0.27426 0.31314 Eigenvalues --- 0.31624 0.32167 0.32205 0.32304 0.32595 Eigenvalues --- 0.32746 0.33556 0.33682 0.33932 0.34418 Eigenvalues --- 0.34490 0.37207 0.40947 0.41737 0.42293 Eigenvalues --- 0.45553 0.48209 0.54539 0.58027 0.65034 Eigenvalues --- 1.07290 1.11715 1.42691 1.44584 Eigenvectors required to have negative eigenvalues: R7 R11 D23 D51 A18 1 0.52985 0.52247 0.18059 -0.17996 -0.17165 D5 D41 D49 D40 D2 1 -0.17073 0.16496 -0.15986 0.15933 -0.15857 RFO step: Lambda0=1.024849459D-09 Lambda=-1.65654247D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00564820 RMS(Int)= 0.00001867 Iteration 2 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72252 0.00007 0.00000 0.00004 0.00004 2.72256 R2 2.99941 0.00008 0.00000 -0.00002 -0.00002 2.99939 R3 2.12618 0.00000 0.00000 0.00000 0.00000 2.12618 R4 2.11488 0.00000 0.00000 -0.00007 -0.00007 2.11481 R5 2.72376 0.00001 0.00000 0.00005 0.00005 2.72381 R6 2.07023 0.00002 0.00000 0.00003 0.00003 2.07027 R7 5.04143 0.00002 0.00000 0.00004 0.00004 5.04147 R8 2.72241 0.00001 0.00000 0.00004 0.00004 2.72244 R9 2.72389 0.00002 0.00000 0.00001 0.00001 2.72390 R10 2.07041 -0.00001 0.00000 -0.00004 -0.00004 2.07037 R11 5.04094 -0.00001 0.00000 0.00068 0.00068 5.04161 R12 2.12615 -0.00001 0.00000 0.00002 0.00002 2.12617 R13 2.11480 -0.00001 0.00000 0.00001 0.00001 2.11481 R14 2.11615 0.00000 0.00000 0.00018 0.00018 2.11633 R15 2.12625 -0.00001 0.00000 0.00000 0.00000 2.12625 R16 2.99338 -0.00017 0.00000 -0.00076 -0.00076 2.99262 R17 2.11640 0.00000 0.00000 -0.00005 -0.00005 2.11635 R18 2.12620 -0.00001 0.00000 0.00006 0.00006 2.12626 R19 2.05911 -0.00001 0.00000 0.00000 0.00000 2.05910 R20 2.56835 0.00022 0.00000 0.00044 0.00044 2.56878 R21 2.81984 0.00004 0.00000 0.00003 0.00003 2.81987 R22 2.05897 0.00007 0.00000 0.00019 0.00019 2.05916 R23 2.81959 0.00007 0.00000 0.00015 0.00015 2.81973 R24 2.66488 0.00001 0.00000 -0.00012 -0.00012 2.66476 R25 2.30304 -0.00001 0.00000 0.00002 0.00002 2.30305 R26 2.66477 0.00002 0.00000 0.00003 0.00003 2.66480 R27 2.30308 -0.00002 0.00000 -0.00003 -0.00003 2.30305 A1 1.95978 -0.00002 0.00000 0.00013 0.00010 1.95988 A2 1.93278 0.00001 0.00000 -0.00015 -0.00015 1.93263 A3 1.95694 0.00001 0.00000 0.00014 0.00015 1.95708 A4 1.81434 -0.00002 0.00000 0.00004 0.00005 1.81439 A5 1.90915 0.00001 0.00000 -0.00041 -0.00041 1.90874 A6 1.88422 0.00000 0.00000 0.00025 0.00025 1.88447 A7 2.07569 -0.00001 0.00000 0.00047 0.00046 2.07616 A8 2.11661 0.00000 0.00000 -0.00054 -0.00054 2.11606 A9 1.68224 0.00000 0.00000 0.00260 0.00260 1.68484 A10 2.09036 0.00002 0.00000 0.00005 0.00006 2.09042 A11 1.92745 -0.00002 0.00000 -0.00408 -0.00408 1.92337 A12 1.07327 0.00000 0.00000 0.00046 0.00046 1.07373 A13 2.07672 -0.00003 0.00000 -0.00024 -0.00025 2.07647 A14 2.11574 0.00003 0.00000 0.00026 0.00026 2.11601 A15 1.68633 0.00002 0.00000 -0.00127 -0.00127 1.68506 A16 2.09017 0.00001 0.00000 -0.00003 -0.00003 2.09014 A17 1.92086 -0.00002 0.00000 0.00148 0.00148 1.92233 A18 1.07433 0.00000 0.00000 -0.00034 -0.00034 1.07398 A19 1.95956 0.00001 0.00000 0.00024 0.00022 1.95978 A20 1.81489 -0.00003 0.00000 -0.00037 -0.00036 1.81453 A21 1.90824 0.00001 0.00000 0.00041 0.00041 1.90866 A22 1.93266 0.00000 0.00000 0.00000 0.00000 1.93266 A23 1.95728 0.00000 0.00000 -0.00017 -0.00017 1.95712 A24 1.88459 0.00001 0.00000 -0.00012 -0.00013 1.88447 A25 1.95520 0.00000 0.00000 -0.00073 -0.00072 1.95448 A26 1.93106 -0.00001 0.00000 0.00011 0.00011 1.93117 A27 1.96042 0.00003 0.00000 0.00056 0.00053 1.96096 A28 1.88510 0.00001 0.00000 -0.00017 -0.00018 1.88493 A29 1.90789 -0.00002 0.00000 0.00050 0.00051 1.90840 A30 1.81791 -0.00002 0.00000 -0.00025 -0.00024 1.81767 A31 1.96088 0.00006 0.00000 0.00013 0.00011 1.96098 A32 1.95405 -0.00002 0.00000 0.00033 0.00034 1.95439 A33 1.93171 0.00000 0.00000 -0.00047 -0.00046 1.93125 A34 1.90911 -0.00002 0.00000 -0.00051 -0.00050 1.90861 A35 1.81729 -0.00004 0.00000 0.00024 0.00025 1.81754 A36 1.88457 0.00002 0.00000 0.00026 0.00025 1.88483 A37 1.38349 0.00001 0.00000 0.00014 0.00014 1.38364 A38 1.82241 -0.00003 0.00000 -0.00101 -0.00101 1.82140 A39 1.61372 0.00002 0.00000 0.00074 0.00074 1.61446 A40 2.25983 0.00000 0.00000 -0.00012 -0.00012 2.25971 A41 2.13750 0.00000 0.00000 0.00009 0.00009 2.13758 A42 1.88215 -0.00001 0.00000 0.00005 0.00005 1.88220 A43 1.81941 0.00000 0.00000 0.00105 0.00104 1.82045 A44 1.38318 0.00001 0.00000 0.00117 0.00117 1.38434 A45 1.61773 -0.00001 0.00000 -0.00294 -0.00294 1.61479 A46 2.25905 0.00005 0.00000 0.00097 0.00097 2.26002 A47 1.88258 -0.00005 0.00000 -0.00022 -0.00022 1.88236 A48 2.13781 0.00000 0.00000 -0.00073 -0.00073 2.13708 A49 1.89211 0.00001 0.00000 0.00012 0.00012 1.89223 A50 2.35390 0.00001 0.00000 -0.00001 -0.00001 2.35389 A51 2.03717 -0.00002 0.00000 -0.00011 -0.00011 2.03706 A52 1.89228 -0.00001 0.00000 -0.00003 -0.00003 1.89225 A53 2.35382 0.00001 0.00000 0.00005 0.00005 2.35387 A54 2.03708 0.00000 0.00000 -0.00002 -0.00002 2.03706 A55 1.87562 0.00006 0.00000 0.00008 0.00008 1.87569 D1 -0.79525 0.00004 0.00000 -0.00442 -0.00442 -0.79967 D2 2.31144 0.00000 0.00000 -0.00510 -0.00510 2.30633 D3 1.25721 0.00000 0.00000 -0.00741 -0.00741 1.24979 D4 1.22433 0.00001 0.00000 -0.00439 -0.00439 1.21994 D5 -1.95217 -0.00002 0.00000 -0.00507 -0.00507 -1.95724 D6 -3.00639 -0.00002 0.00000 -0.00738 -0.00738 -3.01378 D7 -2.95306 0.00003 0.00000 -0.00408 -0.00408 -2.95714 D8 0.15363 -0.00001 0.00000 -0.00476 -0.00476 0.14887 D9 -0.90060 -0.00001 0.00000 -0.00707 -0.00707 -0.90767 D10 -0.01147 0.00000 0.00000 0.01062 0.01062 -0.00086 D11 2.07862 -0.00001 0.00000 0.01052 0.01051 2.08913 D12 -2.19536 -0.00001 0.00000 0.01037 0.01037 -2.18499 D13 -2.10148 0.00000 0.00000 0.01071 0.01071 -2.09077 D14 -0.01139 -0.00001 0.00000 0.01061 0.01061 -0.00078 D15 1.99782 -0.00001 0.00000 0.01046 0.01047 2.00828 D16 2.17280 0.00001 0.00000 0.01058 0.01058 2.18338 D17 -2.02030 0.00000 0.00000 0.01048 0.01048 -2.00982 D18 -0.01109 0.00000 0.00000 0.01033 0.01033 -0.00076 D19 2.96479 -0.00003 0.00000 -0.00751 -0.00751 2.95728 D20 -1.21386 -0.00002 0.00000 -0.00815 -0.00815 -1.22200 D21 0.80947 -0.00003 0.00000 -0.00804 -0.00804 0.80142 D22 -0.14244 0.00001 0.00000 -0.00683 -0.00683 -0.14927 D23 1.96210 0.00002 0.00000 -0.00747 -0.00746 1.95464 D24 -2.29776 0.00001 0.00000 -0.00736 -0.00736 -2.30512 D25 1.04546 0.00000 0.00000 -0.00819 -0.00819 1.03727 D26 -3.13319 0.00001 0.00000 -0.00883 -0.00882 3.14117 D27 -1.10986 0.00000 0.00000 -0.00872 -0.00872 -1.11858 D28 -1.13175 -0.00003 0.00000 -0.00192 -0.00191 -1.13366 D29 1.10632 0.00003 0.00000 -0.00075 -0.00075 1.10557 D30 -3.03753 0.00003 0.00000 -0.00100 -0.00099 -3.03853 D31 1.03478 -0.00005 0.00000 -0.00160 -0.00161 1.03318 D32 -3.01033 0.00000 0.00000 -0.00043 -0.00044 -3.01077 D33 -0.87100 0.00000 0.00000 -0.00068 -0.00068 -0.87169 D34 3.01774 -0.00003 0.00000 0.00029 0.00029 3.01803 D35 -1.02737 0.00003 0.00000 0.00146 0.00146 -1.02591 D36 1.11196 0.00003 0.00000 0.00121 0.00121 1.11317 D37 0.80615 -0.00005 0.00000 -0.00586 -0.00586 0.80029 D38 -1.21391 -0.00002 0.00000 -0.00555 -0.00555 -1.21946 D39 2.96286 -0.00003 0.00000 -0.00527 -0.00528 2.95758 D40 -2.29976 -0.00002 0.00000 -0.00543 -0.00543 -2.30519 D41 1.96336 0.00001 0.00000 -0.00512 -0.00512 1.95825 D42 -0.14305 -0.00001 0.00000 -0.00484 -0.00485 -0.14790 D43 -1.24151 -0.00002 0.00000 -0.00669 -0.00669 -1.24820 D44 3.02162 0.00001 0.00000 -0.00638 -0.00638 3.01524 D45 0.91520 0.00000 0.00000 -0.00611 -0.00611 0.90909 D46 -0.79278 0.00001 0.00000 -0.00673 -0.00672 -0.79950 D47 -2.94917 0.00001 0.00000 -0.00641 -0.00641 -2.95557 D48 1.23048 0.00000 0.00000 -0.00664 -0.00664 1.22384 D49 2.31367 -0.00001 0.00000 -0.00714 -0.00714 2.30652 D50 0.15728 -0.00001 0.00000 -0.00683 -0.00683 0.15045 D51 -1.94626 -0.00002 0.00000 -0.00706 -0.00706 -1.95332 D52 1.12766 0.00000 0.00000 -0.00743 -0.00743 1.12023 D53 -1.02873 0.00000 0.00000 -0.00712 -0.00711 -1.03584 D54 -3.13226 -0.00001 0.00000 -0.00735 -0.00735 -3.13961 D55 -1.10248 -0.00002 0.00000 -0.00258 -0.00259 -1.10507 D56 1.13633 -0.00001 0.00000 -0.00265 -0.00265 1.13368 D57 3.04093 -0.00002 0.00000 -0.00252 -0.00252 3.03841 D58 3.01343 0.00001 0.00000 -0.00223 -0.00222 3.01121 D59 -1.03094 0.00002 0.00000 -0.00229 -0.00228 -1.03323 D60 0.87365 0.00002 0.00000 -0.00216 -0.00215 0.87150 D61 1.02767 0.00000 0.00000 -0.00150 -0.00150 1.02618 D62 -3.01670 0.00000 0.00000 -0.00156 -0.00156 -3.01826 D63 -1.11210 0.00000 0.00000 -0.00143 -0.00143 -1.11353 D64 -0.01437 0.00001 0.00000 0.01280 0.01280 -0.00156 D65 2.16692 0.00001 0.00000 0.01295 0.01295 2.17986 D66 -2.10549 0.00001 0.00000 0.01314 0.01314 -2.09234 D67 -2.19591 0.00000 0.00000 0.01297 0.01297 -2.18294 D68 -0.01463 0.00000 0.00000 0.01311 0.01312 -0.00151 D69 1.99616 -0.00001 0.00000 0.01331 0.01331 2.00947 D70 2.07611 0.00000 0.00000 0.01307 0.01307 2.08918 D71 -2.02579 0.00000 0.00000 0.01322 0.01321 -2.01258 D72 -0.01501 -0.00001 0.00000 0.01341 0.01341 -0.00160 D73 -0.00306 0.00002 0.00000 0.00301 0.00300 -0.00006 D74 -1.53348 0.00000 0.00000 0.00040 0.00041 -1.53307 D75 1.70080 0.00000 0.00000 0.00011 0.00011 1.70091 D76 1.53038 0.00001 0.00000 0.00234 0.00234 1.53272 D77 -0.00003 -0.00001 0.00000 -0.00026 -0.00026 -0.00029 D78 -3.04894 -0.00002 0.00000 -0.00055 -0.00055 -3.04950 D79 -1.70349 0.00001 0.00000 0.00254 0.00254 -1.70095 D80 3.04928 -0.00001 0.00000 -0.00006 -0.00006 3.04923 D81 0.00037 -0.00001 0.00000 -0.00035 -0.00035 0.00002 D82 -1.85556 0.00003 0.00000 0.00124 0.00124 -1.85432 D83 1.28447 0.00001 0.00000 0.00085 0.00085 1.28531 D84 3.05165 0.00002 0.00000 0.00060 0.00060 3.05225 D85 -0.09151 -0.00001 0.00000 0.00021 0.00021 -0.09130 D86 -0.00554 0.00001 0.00000 0.00043 0.00043 -0.00511 D87 3.13448 -0.00001 0.00000 0.00004 0.00004 3.13452 D88 1.85321 0.00000 0.00000 0.00022 0.00022 1.85343 D89 -1.28616 -0.00001 0.00000 0.00008 0.00007 -1.28609 D90 0.00492 0.00001 0.00000 0.00017 0.00017 0.00508 D91 -3.13445 0.00000 0.00000 0.00002 0.00002 -3.13443 D92 -3.05183 0.00000 0.00000 -0.00021 -0.00021 -3.05205 D93 0.09198 -0.00001 0.00000 -0.00036 -0.00036 0.09162 D94 -0.00830 0.00000 0.00000 0.00011 0.00011 -0.00820 D95 3.13152 0.00001 0.00000 0.00022 0.00022 3.13175 D96 0.00853 0.00000 0.00000 -0.00032 -0.00032 0.00821 D97 -3.13182 0.00002 0.00000 -0.00001 -0.00001 -3.13183 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028887 0.001800 NO RMS Displacement 0.005648 0.001200 NO Predicted change in Energy=-8.279410D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.003733 -2.285132 -2.830959 2 6 0 3.429875 -2.330894 -3.030177 3 6 0 2.474419 0.172333 -3.092546 4 6 0 1.437796 -0.802722 -2.868562 5 1 0 1.467030 -2.801966 -3.674015 6 1 0 1.695824 -2.775664 -1.873372 7 1 0 0.708171 -0.812277 -3.724981 8 1 0 0.864640 -0.600523 -1.928873 9 6 0 4.011639 -1.548360 -4.091665 10 1 0 5.129218 -1.518046 -4.026076 11 1 0 3.733704 -1.973069 -5.095841 12 6 0 3.447984 -0.068879 -4.127770 13 1 0 4.301266 0.654731 -4.077510 14 1 0 2.975868 0.020595 -5.145172 15 1 0 2.553272 1.070846 -2.470627 16 1 0 4.076960 -2.920560 -2.371560 17 6 0 3.615848 -0.039936 -0.690504 18 1 0 2.629675 0.332096 -0.414191 19 6 0 4.100618 -1.309500 -0.658642 20 1 0 3.608841 -2.231490 -0.349692 21 6 0 5.547984 -1.255598 -1.017391 22 6 0 4.737169 0.868222 -1.070752 23 8 0 5.898406 0.089567 -1.254475 24 8 0 6.434296 -2.082778 -1.141928 25 8 0 4.849293 2.069031 -1.246157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440716 0.000000 3 C 2.515771 2.680099 0.000000 4 C 1.587210 2.515911 1.440655 0.000000 5 H 1.125128 2.118773 3.193649 2.155595 0.000000 6 H 1.119108 2.131420 3.283791 2.224743 1.815311 7 H 2.155703 3.193215 2.118741 1.125121 2.130100 8 H 2.224680 3.284431 2.131391 1.119110 2.873108 9 C 2.482720 1.441376 2.514373 2.945611 2.867228 10 H 3.432985 2.130799 3.282807 3.934225 3.896669 11 H 2.867032 2.118328 3.194016 3.406123 2.801155 12 C 2.946075 2.514309 1.441424 2.482940 3.405854 13 H 3.933871 3.281796 2.130783 3.432956 4.488258 14 H 3.408373 3.195125 2.118432 2.868183 3.522463 15 H 3.419710 3.557156 1.095594 2.216505 4.198421 16 H 2.216549 1.095537 3.557239 3.420151 2.919279 17 C 3.495907 3.279809 2.667906 3.173277 4.598649 18 H 3.616967 3.817750 2.687603 2.955050 4.669105 19 C 3.172971 2.667831 3.280890 3.497311 4.272671 20 H 2.955661 2.688291 3.819492 3.619325 3.995488 21 C 4.112261 3.113512 3.973922 4.530516 5.109119 22 C 4.529199 3.972746 3.113189 4.112181 5.562470 23 O 4.826280 3.886567 3.887035 4.826852 5.818268 24 O 4.745911 3.557189 4.956921 5.439193 5.621604 25 O 5.437605 4.955484 3.556212 4.745258 6.407872 6 7 8 9 10 6 H 0.000000 7 H 2.873813 0.000000 8 H 2.329204 1.815304 0.000000 9 C 3.433671 3.404288 3.934421 0.000000 10 H 4.243105 4.487140 4.840118 1.119913 0.000000 11 H 3.896334 3.518599 4.488329 1.125164 1.816288 12 C 3.934344 2.867308 3.433870 1.583628 2.221930 13 H 4.838819 3.897015 4.242960 2.222092 2.325749 14 H 4.490240 2.802333 3.897134 2.155069 2.873449 15 H 3.985922 2.919581 2.436894 3.408055 3.969544 16 H 2.437005 4.198255 3.987173 2.201354 2.410751 17 C 3.545402 4.273072 3.068707 3.741643 3.949828 18 H 3.558014 3.995384 2.505871 4.355428 4.766178 19 C 3.067286 4.599822 3.547913 3.442472 3.527198 20 H 2.505466 4.671255 3.561531 3.825084 4.041825 21 C 4.228764 5.563395 4.815977 3.449235 3.049005 22 C 4.813719 5.108995 4.229665 3.936010 3.818628 23 O 5.123893 5.818528 5.125411 3.780522 3.295124 24 O 4.844401 6.408966 5.816996 3.854325 3.215659 25 O 5.814537 5.620978 4.844593 4.678045 4.546805 11 12 13 14 15 11 H 0.000000 12 C 2.155165 0.000000 13 H 2.874796 1.119923 0.000000 14 H 2.133411 1.125169 1.816235 0.000000 15 H 4.189341 2.201273 2.410541 2.904274 0.000000 16 H 2.904698 3.407634 3.967781 4.189955 4.273495 17 C 4.812264 3.441485 3.524794 4.500812 2.351966 18 H 5.333901 3.823752 4.039581 4.753847 2.186440 19 C 4.501520 3.741647 3.948053 4.812813 3.368028 20 H 4.754818 4.356218 4.765118 5.335651 4.064235 21 C 4.521076 3.936084 3.816803 5.028223 4.061100 22 C 5.028043 3.447537 3.045683 4.519021 2.601944 23 O 4.867905 3.779616 3.292384 4.866571 3.692134 24 O 4.789432 4.678579 4.545483 5.693055 5.174276 25 O 5.692379 3.852015 3.212031 4.786244 2.787008 16 17 18 19 20 16 H 0.000000 17 C 3.366982 0.000000 18 H 4.062720 1.089630 0.000000 19 C 2.351630 1.359341 2.217716 0.000000 20 H 2.186756 2.217906 2.744977 1.089661 0.000000 21 C 2.601881 2.306044 3.376558 1.492138 2.271225 22 C 4.059907 1.492214 2.271570 2.305971 3.376576 23 O 3.691397 2.354763 3.383711 2.354665 3.383496 24 O 2.787635 3.510077 4.564686 2.505510 2.938189 25 O 5.172915 2.505570 2.938676 3.510008 4.564740 21 22 23 24 25 21 C 0.000000 22 C 2.273957 0.000000 23 O 1.410132 1.410152 0.000000 24 O 1.218724 3.404954 2.240297 0.000000 25 O 3.404946 1.218721 2.240309 4.445292 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.369462 0.794524 -0.811684 2 6 0 -1.419818 1.340332 0.124229 3 6 0 -1.421087 -1.339767 0.123460 4 6 0 -2.370688 -0.792686 -0.811659 5 1 0 -3.420627 1.066710 -0.516933 6 1 0 -2.195853 1.165415 -1.853174 7 1 0 -3.422000 -1.063390 -0.516089 8 1 0 -2.198435 -1.163788 -1.853302 9 6 0 -1.358070 0.791727 1.455689 10 1 0 -0.465354 1.162772 2.021010 11 1 0 -2.278964 1.066224 2.041010 12 6 0 -1.357589 -0.791900 1.455194 13 1 0 -0.463850 -1.162975 2.018897 14 1 0 -2.277413 -1.067187 2.041834 15 1 0 -0.728956 -2.136642 -0.170258 16 1 0 -0.726995 2.136852 -0.168609 17 6 0 0.770530 -0.679334 -1.247075 18 1 0 0.297203 -1.371531 -1.942860 19 6 0 0.771451 0.680007 -1.246768 20 1 0 0.299374 1.373445 -1.942216 21 6 0 1.674853 1.136558 -0.150455 22 6 0 1.673385 -1.137398 -0.150840 23 8 0 2.209740 -0.000861 0.488798 24 8 0 2.022826 2.221934 0.281010 25 8 0 2.020038 -2.223358 0.280210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501294 0.7172708 0.5889731 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0834890033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000333 -0.000245 -0.000155 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699426488580E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9999 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 0.000021833 -0.000057550 0.000005435 2 6 -0.000037421 -0.000078173 -0.000000205 3 6 0.000010928 0.000084317 0.000012005 4 6 -0.000024500 0.000037167 0.000002674 5 1 -0.000000112 0.000002221 0.000001856 6 1 -0.000000328 0.000001752 0.000002375 7 1 0.000002702 -0.000008089 -0.000001552 8 1 -0.000000525 0.000000113 0.000001719 9 6 0.000020647 0.000097158 -0.000019041 10 1 -0.000000168 0.000001687 -0.000001549 11 1 -0.000004355 0.000000884 -0.000001734 12 6 0.000018713 -0.000072698 -0.000018904 13 1 0.000000939 -0.000003437 0.000006765 14 1 -0.000002947 -0.000000960 0.000001855 15 1 -0.000006768 -0.000007605 0.000005009 16 1 0.000010456 -0.000006008 0.000020143 17 6 0.000039064 -0.000083236 -0.000012300 18 1 0.000017023 0.000000612 0.000002027 19 6 -0.000065165 0.000026360 0.000009039 20 1 -0.000016933 0.000040724 -0.000008761 21 6 0.000025361 0.000015036 -0.000013981 22 6 -0.000012717 -0.000009787 0.000014483 23 8 -0.000004946 0.000017953 -0.000008964 24 8 0.000008404 -0.000006483 0.000003784 25 8 0.000000819 0.000008041 -0.000002179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097158 RMS 0.000027298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064908 RMS 0.000011635 Search for a saddle point. Step number 85 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 28 32 39 40 44 48 49 52 53 58 61 62 66 67 68 69 70 74 75 76 77 78 83 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01036 0.00012 0.00157 0.00216 0.00385 Eigenvalues --- 0.00583 0.00976 0.01041 0.01225 0.01553 Eigenvalues --- 0.01695 0.02461 0.02736 0.03029 0.03079 Eigenvalues --- 0.03561 0.03615 0.03646 0.03667 0.03876 Eigenvalues --- 0.03886 0.04049 0.04189 0.04411 0.04948 Eigenvalues --- 0.05062 0.05203 0.05436 0.05605 0.06341 Eigenvalues --- 0.06858 0.06953 0.07233 0.08111 0.08184 Eigenvalues --- 0.09194 0.09443 0.11001 0.11795 0.14447 Eigenvalues --- 0.17456 0.18861 0.21694 0.27429 0.31315 Eigenvalues --- 0.31630 0.32168 0.32205 0.32305 0.32595 Eigenvalues --- 0.32746 0.33556 0.33682 0.33946 0.34418 Eigenvalues --- 0.34490 0.37223 0.40951 0.41777 0.42382 Eigenvalues --- 0.45555 0.48263 0.54545 0.58046 0.65050 Eigenvalues --- 1.07257 1.11569 1.42653 1.44529 Eigenvectors required to have negative eigenvalues: R7 R11 D23 D51 A18 1 0.53388 0.52507 0.18147 -0.17693 -0.16969 D5 D41 D40 D49 D2 1 -0.16717 0.16369 0.15857 -0.15626 -0.15577 RFO step: Lambda0=1.016425116D-08 Lambda=-1.90539619D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138685 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72256 -0.00001 0.00000 -0.00011 -0.00011 2.72245 R2 2.99939 0.00005 0.00000 0.00014 0.00014 2.99954 R3 2.12618 0.00000 0.00000 -0.00001 -0.00001 2.12617 R4 2.11481 0.00000 0.00000 -0.00001 -0.00001 2.11480 R5 2.72381 0.00006 0.00000 0.00019 0.00019 2.72400 R6 2.07027 0.00002 0.00000 0.00007 0.00007 2.07033 R7 5.04147 0.00000 0.00000 0.00031 0.00031 5.04178 R8 2.72244 0.00002 0.00000 0.00005 0.00005 2.72250 R9 2.72390 0.00002 0.00000 0.00003 0.00003 2.72392 R10 2.07037 0.00000 0.00000 -0.00005 -0.00005 2.07032 R11 5.04161 -0.00001 0.00000 0.00112 0.00112 5.04273 R12 2.12617 0.00000 0.00000 -0.00001 -0.00001 2.12616 R13 2.11481 0.00000 0.00000 0.00000 0.00000 2.11481 R14 2.11633 0.00000 0.00000 0.00005 0.00005 2.11638 R15 2.12625 0.00000 0.00000 0.00001 0.00001 2.12626 R16 2.99262 -0.00004 0.00000 -0.00021 -0.00021 2.99242 R17 2.11635 0.00000 0.00000 -0.00002 -0.00002 2.11633 R18 2.12626 0.00000 0.00000 0.00001 0.00001 2.12627 R19 2.05910 -0.00001 0.00000 -0.00002 -0.00002 2.05908 R20 2.56878 -0.00006 0.00000 -0.00021 -0.00021 2.56857 R21 2.81987 -0.00001 0.00000 -0.00002 -0.00002 2.81986 R22 2.05916 -0.00003 0.00000 -0.00011 -0.00011 2.05905 R23 2.81973 0.00004 0.00000 0.00007 0.00007 2.81980 R24 2.66476 0.00000 0.00000 0.00003 0.00003 2.66480 R25 2.30305 0.00001 0.00000 0.00000 0.00000 2.30305 R26 2.66480 -0.00001 0.00000 -0.00001 -0.00001 2.66480 R27 2.30305 0.00001 0.00000 0.00000 0.00000 2.30305 A1 1.95988 -0.00001 0.00000 0.00004 0.00004 1.95992 A2 1.93263 0.00000 0.00000 0.00001 0.00001 1.93264 A3 1.95708 0.00000 0.00000 0.00006 0.00006 1.95714 A4 1.81439 0.00000 0.00000 -0.00004 -0.00004 1.81434 A5 1.90874 0.00000 0.00000 -0.00014 -0.00014 1.90860 A6 1.88447 0.00000 0.00000 0.00007 0.00007 1.88455 A7 2.07616 0.00000 0.00000 0.00018 0.00017 2.07633 A8 2.11606 0.00000 0.00000 -0.00006 -0.00006 2.11600 A9 1.68484 0.00000 0.00000 0.00077 0.00077 1.68561 A10 2.09042 0.00000 0.00000 -0.00013 -0.00013 2.09029 A11 1.92337 -0.00002 0.00000 -0.00138 -0.00138 1.92200 A12 1.07373 0.00001 0.00000 0.00001 0.00001 1.07374 A13 2.07647 -0.00001 0.00000 -0.00028 -0.00028 2.07619 A14 2.11601 0.00000 0.00000 -0.00002 -0.00002 2.11599 A15 1.68506 0.00000 0.00000 -0.00035 -0.00035 1.68471 A16 2.09014 0.00001 0.00000 0.00028 0.00028 2.09043 A17 1.92233 -0.00001 0.00000 0.00055 0.00055 1.92288 A18 1.07398 0.00001 0.00000 -0.00050 -0.00050 1.07348 A19 1.95978 0.00000 0.00000 0.00011 0.00011 1.95989 A20 1.81453 0.00000 0.00000 -0.00021 -0.00021 1.81432 A21 1.90866 0.00000 0.00000 0.00005 0.00005 1.90871 A22 1.93266 0.00000 0.00000 0.00005 0.00005 1.93271 A23 1.95712 0.00000 0.00000 -0.00002 -0.00002 1.95709 A24 1.88447 0.00000 0.00000 0.00002 0.00002 1.88449 A25 1.95448 0.00000 0.00000 -0.00026 -0.00026 1.95422 A26 1.93117 0.00000 0.00000 0.00006 0.00006 1.93123 A27 1.96096 0.00000 0.00000 0.00021 0.00021 1.96116 A28 1.88493 0.00000 0.00000 -0.00009 -0.00009 1.88484 A29 1.90840 -0.00001 0.00000 0.00017 0.00017 1.90857 A30 1.81767 0.00000 0.00000 -0.00008 -0.00008 1.81759 A31 1.96098 0.00001 0.00000 0.00004 0.00004 1.96102 A32 1.95439 -0.00001 0.00000 0.00009 0.00009 1.95448 A33 1.93125 0.00000 0.00000 -0.00020 -0.00020 1.93105 A34 1.90861 -0.00001 0.00000 -0.00021 -0.00021 1.90840 A35 1.81754 0.00000 0.00000 0.00017 0.00017 1.81772 A36 1.88483 0.00000 0.00000 0.00011 0.00011 1.88494 A37 1.38364 0.00000 0.00000 0.00021 0.00021 1.38385 A38 1.82140 0.00000 0.00000 -0.00048 -0.00048 1.82092 A39 1.61446 -0.00001 0.00000 0.00021 0.00021 1.61466 A40 2.25971 0.00000 0.00000 0.00009 0.00009 2.25980 A41 2.13758 -0.00002 0.00000 -0.00019 -0.00019 2.13740 A42 1.88220 0.00002 0.00000 0.00010 0.00010 1.88230 A43 1.82045 0.00002 0.00000 0.00056 0.00055 1.82101 A44 1.38434 -0.00001 0.00000 -0.00036 -0.00036 1.38399 A45 1.61479 0.00000 0.00000 -0.00020 -0.00020 1.61459 A46 2.26002 -0.00001 0.00000 -0.00043 -0.00043 2.25960 A47 1.88236 -0.00001 0.00000 -0.00003 -0.00003 1.88233 A48 2.13708 0.00002 0.00000 0.00046 0.00046 2.13755 A49 1.89223 0.00000 0.00000 -0.00002 -0.00002 1.89221 A50 2.35389 0.00000 0.00000 0.00001 0.00001 2.35390 A51 2.03706 0.00000 0.00000 0.00001 0.00001 2.03707 A52 1.89225 0.00001 0.00000 -0.00005 -0.00005 1.89221 A53 2.35387 0.00000 0.00000 0.00002 0.00002 2.35389 A54 2.03706 0.00000 0.00000 0.00002 0.00002 2.03708 A55 1.87569 -0.00001 0.00000 -0.00001 -0.00001 1.87568 D1 -0.79967 0.00001 0.00000 -0.00074 -0.00074 -0.80042 D2 2.30633 0.00000 0.00000 -0.00131 -0.00131 2.30503 D3 1.24979 -0.00001 0.00000 -0.00182 -0.00182 1.24797 D4 1.21994 0.00001 0.00000 -0.00077 -0.00077 1.21917 D5 -1.95724 0.00000 0.00000 -0.00133 -0.00133 -1.95857 D6 -3.01378 -0.00001 0.00000 -0.00184 -0.00184 -3.01562 D7 -2.95714 0.00001 0.00000 -0.00063 -0.00063 -2.95777 D8 0.14887 0.00000 0.00000 -0.00119 -0.00119 0.14768 D9 -0.90767 -0.00001 0.00000 -0.00170 -0.00170 -0.90937 D10 -0.00086 0.00000 0.00000 0.00240 0.00240 0.00154 D11 2.08913 0.00000 0.00000 0.00238 0.00238 2.09151 D12 -2.18499 0.00000 0.00000 0.00231 0.00231 -2.18267 D13 -2.09077 0.00000 0.00000 0.00239 0.00239 -2.08838 D14 -0.00078 0.00000 0.00000 0.00237 0.00237 0.00159 D15 2.00828 0.00000 0.00000 0.00231 0.00231 2.01059 D16 2.18338 0.00000 0.00000 0.00239 0.00239 2.18577 D17 -2.00982 0.00000 0.00000 0.00237 0.00237 -2.00745 D18 -0.00076 0.00000 0.00000 0.00231 0.00231 0.00155 D19 2.95728 -0.00001 0.00000 -0.00227 -0.00227 2.95501 D20 -1.22200 0.00000 0.00000 -0.00252 -0.00252 -1.22452 D21 0.80142 0.00000 0.00000 -0.00245 -0.00245 0.79898 D22 -0.14927 0.00001 0.00000 -0.00172 -0.00172 -0.15098 D23 1.95464 0.00001 0.00000 -0.00197 -0.00197 1.95267 D24 -2.30512 0.00001 0.00000 -0.00190 -0.00190 -2.30701 D25 1.03727 0.00001 0.00000 -0.00237 -0.00237 1.03490 D26 3.14117 0.00001 0.00000 -0.00262 -0.00262 3.13855 D27 -1.11858 0.00001 0.00000 -0.00255 -0.00255 -1.12113 D28 -1.13366 0.00000 0.00000 0.00018 0.00018 -1.13349 D29 1.10557 -0.00002 0.00000 -0.00035 -0.00035 1.10522 D30 -3.03853 0.00000 0.00000 0.00019 0.00019 -3.03834 D31 1.03318 -0.00001 0.00000 0.00024 0.00024 1.03342 D32 -3.01077 -0.00002 0.00000 -0.00028 -0.00028 -3.01105 D33 -0.87169 0.00000 0.00000 0.00025 0.00025 -0.87143 D34 3.01803 0.00000 0.00000 0.00069 0.00069 3.01873 D35 -1.02591 -0.00001 0.00000 0.00016 0.00016 -1.02575 D36 1.11317 0.00001 0.00000 0.00070 0.00070 1.11387 D37 0.80029 0.00000 0.00000 -0.00119 -0.00119 0.79910 D38 -1.21946 0.00000 0.00000 -0.00102 -0.00102 -1.22048 D39 2.95758 -0.00001 0.00000 -0.00106 -0.00106 2.95652 D40 -2.30519 0.00000 0.00000 -0.00069 -0.00069 -2.30588 D41 1.95825 0.00000 0.00000 -0.00052 -0.00052 1.95773 D42 -0.14790 0.00000 0.00000 -0.00056 -0.00056 -0.14846 D43 -1.24820 0.00001 0.00000 -0.00150 -0.00150 -1.24970 D44 3.01524 0.00001 0.00000 -0.00133 -0.00133 3.01391 D45 0.90909 0.00001 0.00000 -0.00137 -0.00137 0.90772 D46 -0.79950 0.00000 0.00000 -0.00204 -0.00204 -0.80154 D47 -2.95557 0.00001 0.00000 -0.00186 -0.00186 -2.95743 D48 1.22384 0.00001 0.00000 -0.00193 -0.00193 1.22191 D49 2.30652 -0.00001 0.00000 -0.00254 -0.00254 2.30398 D50 0.15045 0.00000 0.00000 -0.00236 -0.00236 0.14809 D51 -1.95332 0.00000 0.00000 -0.00243 -0.00243 -1.95574 D52 1.12023 -0.00001 0.00000 -0.00226 -0.00226 1.11797 D53 -1.03584 0.00000 0.00000 -0.00208 -0.00208 -1.03792 D54 -3.13961 0.00000 0.00000 -0.00215 -0.00215 3.14143 D55 -1.10507 0.00000 0.00000 -0.00029 -0.00029 -1.10536 D56 1.13368 0.00000 0.00000 -0.00014 -0.00014 1.13354 D57 3.03841 0.00001 0.00000 -0.00004 -0.00004 3.03837 D58 3.01121 0.00001 0.00000 0.00000 0.00000 3.01121 D59 -1.03323 0.00001 0.00000 0.00015 0.00015 -1.03308 D60 0.87150 0.00002 0.00000 0.00025 0.00025 0.87175 D61 1.02618 -0.00001 0.00000 -0.00001 -0.00001 1.02617 D62 -3.01826 -0.00001 0.00000 0.00014 0.00014 -3.01812 D63 -1.11353 0.00001 0.00000 0.00024 0.00024 -1.11329 D64 -0.00156 0.00001 0.00000 0.00368 0.00368 0.00211 D65 2.17986 0.00000 0.00000 0.00367 0.00367 2.18353 D66 -2.09234 0.00000 0.00000 0.00379 0.00379 -2.08856 D67 -2.18294 0.00000 0.00000 0.00374 0.00374 -2.17920 D68 -0.00151 0.00000 0.00000 0.00373 0.00373 0.00222 D69 2.00947 0.00000 0.00000 0.00385 0.00385 2.01332 D70 2.08918 0.00001 0.00000 0.00381 0.00381 2.09299 D71 -2.01258 0.00000 0.00000 0.00380 0.00380 -2.00878 D72 -0.00160 0.00000 0.00000 0.00392 0.00392 0.00232 D73 -0.00006 0.00000 0.00000 0.00015 0.00015 0.00009 D74 -1.53307 -0.00001 0.00000 0.00026 0.00026 -1.53281 D75 1.70091 0.00000 0.00000 0.00012 0.00012 1.70102 D76 1.53272 0.00000 0.00000 0.00005 0.00005 1.53277 D77 -0.00029 0.00000 0.00000 0.00016 0.00016 -0.00013 D78 -3.04950 0.00000 0.00000 0.00002 0.00002 -3.04948 D79 -1.70095 0.00000 0.00000 0.00006 0.00006 -1.70088 D80 3.04923 0.00000 0.00000 0.00018 0.00018 3.04941 D81 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D82 -1.85432 0.00000 0.00000 0.00051 0.00051 -1.85381 D83 1.28531 0.00000 0.00000 0.00059 0.00059 1.28590 D84 3.05225 0.00000 0.00000 0.00012 0.00012 3.05237 D85 -0.09130 0.00000 0.00000 0.00019 0.00019 -0.09111 D86 -0.00511 0.00000 0.00000 0.00009 0.00009 -0.00503 D87 3.13452 0.00000 0.00000 0.00016 0.00016 3.13468 D88 1.85343 0.00001 0.00000 0.00037 0.00037 1.85380 D89 -1.28609 0.00001 0.00000 0.00037 0.00037 -1.28572 D90 0.00508 0.00000 0.00000 -0.00014 -0.00014 0.00494 D91 -3.13443 -0.00001 0.00000 -0.00015 -0.00015 -3.13458 D92 -3.05205 0.00000 0.00000 -0.00022 -0.00022 -3.05227 D93 0.09162 0.00000 0.00000 -0.00022 -0.00022 0.09140 D94 -0.00820 0.00001 0.00000 0.00020 0.00020 -0.00800 D95 3.13175 0.00001 0.00000 0.00020 0.00020 3.13195 D96 0.00821 0.00000 0.00000 -0.00018 -0.00018 0.00803 D97 -3.13183 0.00000 0.00000 -0.00023 -0.00023 -3.13207 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007506 0.001800 NO RMS Displacement 0.001387 0.001200 NO Predicted change in Energy=-9.018979D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.003343 -2.285326 -2.832054 2 6 0 3.429579 -2.331174 -3.030158 3 6 0 2.474257 0.172382 -3.092655 4 6 0 1.437757 -0.802657 -2.867858 5 1 0 1.467185 -2.800703 -3.676339 6 1 0 1.694464 -2.777111 -1.875427 7 1 0 0.706982 -0.811649 -3.723297 8 1 0 0.865908 -0.600901 -1.927278 9 6 0 4.012597 -1.547936 -4.090577 10 1 0 5.130004 -1.516226 -4.022332 11 1 0 3.737675 -1.973284 -5.095318 12 6 0 3.447006 -0.069357 -4.128544 13 1 0 4.299540 0.655261 -4.080429 14 1 0 2.973489 0.017933 -5.145491 15 1 0 2.553758 1.070741 -2.470646 16 1 0 4.076059 -2.921093 -2.371112 17 6 0 3.616310 -0.039577 -0.690223 18 1 0 2.630381 0.332860 -0.413627 19 6 0 4.100564 -1.309227 -0.658744 20 1 0 3.608103 -2.230825 -0.349921 21 6 0 5.547904 -1.255758 -1.017809 22 6 0 4.737783 0.868345 -1.070555 23 8 0 5.898688 0.089337 -1.254856 24 8 0 6.433932 -2.083205 -1.142604 25 8 0 4.850260 2.069175 -1.245588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440658 0.000000 3 C 2.515949 2.680362 0.000000 4 C 1.587286 2.515961 1.440683 0.000000 5 H 1.125121 2.118725 3.192823 2.155620 0.000000 6 H 1.119104 2.131405 3.284696 2.224699 1.815351 7 H 2.155595 3.194046 2.118794 1.125118 2.129894 8 H 2.224784 3.283687 2.131398 1.119110 2.874000 9 C 2.482886 1.441478 2.514325 2.946232 2.867079 10 H 3.432824 2.130726 3.281568 3.933787 3.896901 11 H 2.868386 2.118465 3.195429 3.409042 2.802365 12 C 2.945431 2.514473 1.441438 2.482768 3.403591 13 H 3.934210 3.283093 2.130851 3.433024 4.486559 14 H 3.405609 3.193894 2.118307 2.866959 3.517395 15 H 3.420052 3.557126 1.095566 2.216496 4.197907 16 H 2.216487 1.095574 3.557524 3.419819 2.919646 17 C 3.497498 3.280486 2.668500 3.173401 4.599940 18 H 3.618958 3.818643 2.688368 2.955503 4.670924 19 C 3.174016 2.667996 3.280848 3.496761 4.273765 20 H 2.956215 2.688050 3.818848 3.618020 3.996667 21 C 4.112834 3.113418 3.973900 4.530043 5.109492 22 C 4.530527 3.973457 3.113969 4.112506 5.563168 23 O 4.827037 3.886782 3.887304 4.826731 5.818431 24 O 4.746073 3.556752 4.956752 5.438572 5.621672 25 O 5.439070 4.956420 3.557369 4.745983 6.408546 6 7 8 9 10 6 H 0.000000 7 H 2.872765 0.000000 8 H 2.329180 1.815311 0.000000 9 C 3.433875 3.406479 3.934258 0.000000 10 H 4.242872 4.488761 4.838345 1.119939 0.000000 11 H 3.897249 3.523768 4.490764 1.125170 1.816254 12 C 3.934447 2.867569 3.433683 1.583519 2.221980 13 H 4.840417 3.896902 4.243092 2.221828 2.325598 14 H 4.487928 2.801410 3.896376 2.155118 2.875011 15 H 3.987309 2.919437 2.436898 3.407324 3.967011 16 H 2.436889 4.198670 3.985642 2.201397 2.410597 17 C 3.548562 4.273151 3.067589 3.740936 3.946482 18 H 3.561561 3.995407 2.505277 4.355212 4.763401 19 C 3.069905 4.599507 3.545970 3.441250 3.523680 20 H 2.507511 4.670142 3.558699 3.823932 4.038990 21 C 4.230724 5.563401 4.814256 3.447382 3.044609 22 C 4.816529 5.109479 4.228956 3.935078 3.814840 23 O 5.126123 5.818831 5.124203 3.778798 3.290537 24 O 4.845729 6.408961 5.815137 3.852262 3.211624 25 O 5.817408 5.621828 4.844489 4.677513 4.543530 11 12 13 14 15 11 H 0.000000 12 C 2.155013 0.000000 13 H 2.873142 1.119911 0.000000 14 H 2.133411 1.125175 1.816303 0.000000 15 H 4.190066 2.201441 2.410763 2.905060 0.000000 16 H 2.904160 3.408324 3.970141 4.189357 4.273411 17 C 4.812361 3.442616 3.527478 4.501771 2.351963 18 H 5.335038 3.824822 4.041717 4.754728 2.186703 19 C 4.500650 3.742183 3.950536 4.812749 3.367468 20 H 4.754146 4.356132 4.766998 5.334523 4.063183 21 C 4.518612 3.936750 3.819693 5.028684 4.060572 22 C 5.027304 3.449157 3.049066 4.521176 2.602149 23 O 4.865545 3.780743 3.295665 4.868155 3.691864 24 O 4.786004 4.679012 4.548147 5.693202 5.173666 25 O 5.692077 3.854073 3.215395 4.789479 2.787752 16 17 18 19 20 16 H 0.000000 17 C 3.367476 0.000000 18 H 4.063242 1.089619 0.000000 19 C 2.351790 1.359229 2.217649 0.000000 20 H 2.186473 2.217530 2.744535 1.089602 0.000000 21 C 2.602133 2.305963 3.376490 1.492173 2.271488 22 C 4.060685 1.492205 2.271441 2.305960 3.376439 23 O 3.691977 2.354715 3.383608 2.354694 3.383614 24 O 2.787625 3.509994 4.564622 2.505547 2.938613 25 O 5.173873 2.505574 2.938506 3.509990 4.564556 21 22 23 24 25 21 C 0.000000 22 C 2.273960 0.000000 23 O 1.410150 1.410149 0.000000 24 O 1.218723 3.404960 2.240318 0.000000 25 O 3.404963 1.218721 2.240323 4.445321 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.370687 0.793908 -0.811031 2 6 0 -1.420342 1.340229 0.123781 3 6 0 -1.421033 -1.340133 0.123863 4 6 0 -2.370260 -0.793378 -0.811869 5 1 0 -3.421725 1.064788 -0.514652 6 1 0 -2.198925 1.165393 -1.852612 7 1 0 -3.421626 -1.065104 -0.517445 8 1 0 -2.196688 -1.163786 -1.853539 9 6 0 -1.356575 0.791751 1.455308 10 1 0 -0.462027 1.161772 2.018452 11 1 0 -2.275692 1.067883 2.042660 12 6 0 -1.358644 -0.791766 1.455458 13 1 0 -0.466283 -1.163821 2.020674 14 1 0 -2.279814 -1.065523 2.040711 15 1 0 -0.728305 -2.136582 -0.169499 16 1 0 -0.727972 2.136829 -0.170044 17 6 0 0.771114 -0.679701 -1.246982 18 1 0 0.298298 -1.372420 -1.942579 19 6 0 0.771168 0.679528 -1.246972 20 1 0 0.298424 1.372115 -1.942723 21 6 0 1.674278 1.136870 -0.150701 22 6 0 1.674161 -1.137090 -0.150635 23 8 0 2.209702 -0.000120 0.488908 24 8 0 2.021671 2.222543 0.280482 25 8 0 2.021534 -2.222778 0.280519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501452 0.7171947 0.5889098 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0761548186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 -0.000030 -0.000132 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699433726271E-02 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9999 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 0.000022117 -0.000049824 0.000001250 2 6 0.000007471 0.000001486 -0.000026422 3 6 -0.000004370 -0.000008458 0.000001002 4 6 -0.000013900 0.000052824 0.000000222 5 1 -0.000000598 0.000000194 -0.000000094 6 1 -0.000000536 -0.000000825 0.000000577 7 1 -0.000000211 -0.000000655 0.000000192 8 1 -0.000000896 0.000001282 0.000000428 9 6 -0.000007236 0.000008510 0.000014695 10 1 -0.000000663 -0.000000834 -0.000001586 11 1 -0.000003552 -0.000000690 0.000002661 12 6 0.000003072 -0.000013012 0.000001260 13 1 0.000000130 -0.000000677 0.000000462 14 1 0.000001878 0.000000557 -0.000000836 15 1 0.000002601 0.000002257 0.000000435 16 1 -0.000000926 0.000004633 0.000004356 17 6 -0.000006680 0.000049158 -0.000007394 18 1 -0.000001584 -0.000001614 -0.000001005 19 6 -0.000017358 -0.000023872 0.000020948 20 1 0.000001510 -0.000020623 -0.000000533 21 6 0.000020260 -0.000000676 -0.000018091 22 6 0.000002258 0.000003580 0.000007042 23 8 -0.000001713 -0.000002997 0.000000192 24 8 -0.000000955 0.000002758 0.000002643 25 8 -0.000000118 -0.000002481 -0.000002405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052824 RMS 0.000012919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048634 RMS 0.000005825 Search for a saddle point. Step number 86 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 28 32 33 39 40 44 48 49 52 53 58 61 62 66 67 68 69 70 74 75 76 77 78 83 84 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01037 0.00011 0.00169 0.00223 0.00359 Eigenvalues --- 0.00554 0.00932 0.00974 0.01208 0.01518 Eigenvalues --- 0.01680 0.02455 0.02706 0.03026 0.03103 Eigenvalues --- 0.03569 0.03614 0.03642 0.03667 0.03875 Eigenvalues --- 0.03886 0.04061 0.04200 0.04423 0.04944 Eigenvalues --- 0.05058 0.05164 0.05430 0.05597 0.06339 Eigenvalues --- 0.06852 0.06952 0.07232 0.08110 0.08180 Eigenvalues --- 0.09193 0.09444 0.11000 0.11789 0.14437 Eigenvalues --- 0.17450 0.18857 0.21690 0.27428 0.31309 Eigenvalues --- 0.31632 0.32168 0.32205 0.32304 0.32595 Eigenvalues --- 0.32745 0.33559 0.33684 0.33958 0.34418 Eigenvalues --- 0.34491 0.37228 0.40953 0.41817 0.42457 Eigenvalues --- 0.45552 0.48300 0.54520 0.58063 0.65034 Eigenvalues --- 1.07223 1.11371 1.42610 1.44464 Eigenvectors required to have negative eigenvalues: R7 R11 D51 D23 A18 1 0.53126 0.52580 -0.18269 0.17662 -0.17136 D41 D5 D40 D49 A12 1 0.16806 -0.16289 0.16255 -0.16178 -0.15472 RFO step: Lambda0=1.369606687D-09 Lambda=-2.59385396D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028808 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72245 0.00000 0.00000 0.00001 0.00001 2.72246 R2 2.99954 0.00005 0.00000 0.00008 0.00008 2.99962 R3 2.12617 0.00000 0.00000 0.00000 0.00000 2.12617 R4 2.11480 0.00000 0.00000 0.00000 0.00000 2.11480 R5 2.72400 -0.00001 0.00000 -0.00004 -0.00004 2.72396 R6 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 R7 5.04178 0.00000 0.00000 -0.00007 -0.00007 5.04171 R8 2.72250 -0.00001 0.00000 -0.00003 -0.00003 2.72247 R9 2.72392 0.00000 0.00000 0.00002 0.00002 2.72394 R10 2.07032 0.00000 0.00000 0.00001 0.00001 2.07033 R11 5.04273 0.00000 0.00000 -0.00047 -0.00047 5.04227 R12 2.12616 0.00000 0.00000 0.00000 0.00000 2.12616 R13 2.11481 0.00000 0.00000 -0.00001 -0.00001 2.11480 R14 2.11638 0.00000 0.00000 -0.00001 -0.00001 2.11637 R15 2.12626 0.00000 0.00000 0.00000 0.00000 2.12627 R16 2.99242 -0.00001 0.00000 -0.00005 -0.00005 2.99237 R17 2.11633 0.00000 0.00000 0.00001 0.00001 2.11634 R18 2.12627 0.00000 0.00000 0.00000 0.00000 2.12627 R19 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R20 2.56857 0.00004 0.00000 0.00007 0.00007 2.56864 R21 2.81986 0.00000 0.00000 0.00002 0.00002 2.81988 R22 2.05905 0.00002 0.00000 0.00004 0.00004 2.05909 R23 2.81980 0.00002 0.00000 0.00002 0.00002 2.81982 R24 2.66480 0.00000 0.00000 -0.00001 -0.00001 2.66478 R25 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 R26 2.66480 0.00000 0.00000 -0.00001 -0.00001 2.66479 R27 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 A1 1.95992 -0.00001 0.00000 -0.00002 -0.00002 1.95990 A2 1.93264 0.00000 0.00000 0.00002 0.00002 1.93266 A3 1.95714 0.00000 0.00000 0.00001 0.00001 1.95715 A4 1.81434 0.00000 0.00000 -0.00003 -0.00003 1.81431 A5 1.90860 0.00000 0.00000 0.00001 0.00001 1.90862 A6 1.88455 0.00000 0.00000 0.00000 0.00000 1.88455 A7 2.07633 0.00000 0.00000 -0.00002 -0.00002 2.07632 A8 2.11600 0.00000 0.00000 0.00000 0.00000 2.11600 A9 1.68561 0.00000 0.00000 -0.00026 -0.00026 1.68535 A10 2.09029 0.00000 0.00000 0.00001 0.00001 2.09030 A11 1.92200 0.00000 0.00000 0.00023 0.00023 1.92223 A12 1.07374 0.00000 0.00000 -0.00001 -0.00001 1.07374 A13 2.07619 0.00000 0.00000 0.00003 0.00003 2.07622 A14 2.11599 0.00000 0.00000 0.00004 0.00004 2.11603 A15 1.68471 0.00000 0.00000 0.00009 0.00009 1.68480 A16 2.09043 0.00000 0.00000 -0.00007 -0.00007 2.09036 A17 1.92288 0.00000 0.00000 -0.00006 -0.00006 1.92282 A18 1.07348 0.00000 0.00000 0.00011 0.00011 1.07359 A19 1.95989 -0.00001 0.00000 -0.00002 -0.00002 1.95987 A20 1.81432 0.00000 0.00000 -0.00002 -0.00002 1.81430 A21 1.90871 0.00001 0.00000 -0.00002 -0.00002 1.90869 A22 1.93271 0.00000 0.00000 0.00000 0.00000 1.93270 A23 1.95709 0.00000 0.00000 0.00003 0.00003 1.95712 A24 1.88449 0.00000 0.00000 0.00002 0.00002 1.88451 A25 1.95422 0.00000 0.00000 0.00003 0.00003 1.95426 A26 1.93123 0.00000 0.00000 -0.00005 -0.00005 1.93118 A27 1.96116 0.00001 0.00000 -0.00002 -0.00002 1.96114 A28 1.88484 0.00000 0.00000 0.00002 0.00002 1.88486 A29 1.90857 0.00000 0.00000 -0.00002 -0.00002 1.90855 A30 1.81759 0.00000 0.00000 0.00003 0.00003 1.81762 A31 1.96102 0.00000 0.00000 0.00003 0.00003 1.96105 A32 1.95448 0.00000 0.00000 -0.00004 -0.00004 1.95444 A33 1.93105 0.00000 0.00000 0.00002 0.00002 1.93107 A34 1.90840 0.00000 0.00000 0.00004 0.00004 1.90844 A35 1.81772 0.00000 0.00000 -0.00002 -0.00002 1.81770 A36 1.88494 0.00000 0.00000 -0.00003 -0.00003 1.88491 A37 1.38385 0.00000 0.00000 0.00008 0.00008 1.38393 A38 1.82092 0.00000 0.00000 -0.00001 -0.00001 1.82091 A39 1.61466 0.00000 0.00000 -0.00003 -0.00003 1.61463 A40 2.25980 0.00000 0.00000 -0.00004 -0.00004 2.25976 A41 2.13740 0.00000 0.00000 0.00004 0.00004 2.13744 A42 1.88230 0.00000 0.00000 -0.00001 -0.00001 1.88229 A43 1.82101 0.00000 0.00000 0.00002 0.00002 1.82103 A44 1.38399 0.00000 0.00000 0.00006 0.00006 1.38405 A45 1.61459 0.00000 0.00000 -0.00011 -0.00011 1.61448 A46 2.25960 0.00001 0.00000 0.00016 0.00016 2.25975 A47 1.88233 -0.00001 0.00000 -0.00002 -0.00002 1.88231 A48 2.13755 0.00000 0.00000 -0.00013 -0.00013 2.13741 A49 1.89221 0.00000 0.00000 0.00001 0.00001 1.89223 A50 2.35390 0.00000 0.00000 -0.00001 -0.00001 2.35389 A51 2.03707 0.00000 0.00000 -0.00001 -0.00001 2.03706 A52 1.89221 0.00000 0.00000 0.00001 0.00001 1.89222 A53 2.35389 0.00000 0.00000 0.00000 0.00000 2.35389 A54 2.03708 0.00000 0.00000 0.00000 0.00000 2.03708 A55 1.87568 0.00001 0.00000 0.00001 0.00001 1.87569 D1 -0.80042 0.00000 0.00000 0.00021 0.00021 -0.80021 D2 2.30503 0.00000 0.00000 0.00013 0.00013 2.30516 D3 1.24797 0.00000 0.00000 0.00031 0.00031 1.24828 D4 1.21917 0.00000 0.00000 0.00018 0.00018 1.21935 D5 -1.95857 0.00000 0.00000 0.00010 0.00010 -1.95847 D6 -3.01562 0.00000 0.00000 0.00027 0.00027 -3.01535 D7 -2.95777 0.00000 0.00000 0.00020 0.00020 -2.95756 D8 0.14768 0.00000 0.00000 0.00012 0.00012 0.14780 D9 -0.90937 0.00000 0.00000 0.00030 0.00030 -0.90908 D10 0.00154 0.00000 0.00000 -0.00051 -0.00051 0.00103 D11 2.09151 0.00000 0.00000 -0.00054 -0.00054 2.09097 D12 -2.18267 0.00000 0.00000 -0.00053 -0.00053 -2.18321 D13 -2.08838 0.00000 0.00000 -0.00051 -0.00051 -2.08889 D14 0.00159 0.00000 0.00000 -0.00054 -0.00054 0.00105 D15 2.01059 0.00000 0.00000 -0.00053 -0.00053 2.01006 D16 2.18577 0.00000 0.00000 -0.00051 -0.00051 2.18526 D17 -2.00745 0.00000 0.00000 -0.00054 -0.00054 -2.00798 D18 0.00155 0.00000 0.00000 -0.00053 -0.00053 0.00102 D19 2.95501 0.00000 0.00000 0.00043 0.00043 2.95544 D20 -1.22452 0.00000 0.00000 0.00045 0.00045 -1.22408 D21 0.79898 0.00000 0.00000 0.00044 0.00044 0.79942 D22 -0.15098 0.00000 0.00000 0.00051 0.00051 -0.15048 D23 1.95267 0.00000 0.00000 0.00052 0.00052 1.95320 D24 -2.30701 0.00000 0.00000 0.00052 0.00052 -2.30649 D25 1.03490 0.00000 0.00000 0.00061 0.00061 1.03551 D26 3.13855 0.00000 0.00000 0.00062 0.00062 3.13918 D27 -1.12113 0.00000 0.00000 0.00062 0.00062 -1.12051 D28 -1.13349 -0.00001 0.00000 -0.00009 -0.00009 -1.13358 D29 1.10522 0.00000 0.00000 0.00008 0.00008 1.10530 D30 -3.03834 0.00000 0.00000 -0.00004 -0.00004 -3.03838 D31 1.03342 -0.00001 0.00000 -0.00016 -0.00016 1.03326 D32 -3.01105 0.00000 0.00000 0.00001 0.00001 -3.01104 D33 -0.87143 0.00000 0.00000 -0.00011 -0.00011 -0.87154 D34 3.01873 -0.00001 0.00000 -0.00024 -0.00024 3.01848 D35 -1.02575 0.00000 0.00000 -0.00007 -0.00007 -1.02582 D36 1.11387 0.00000 0.00000 -0.00019 -0.00019 1.11368 D37 0.79910 0.00000 0.00000 0.00022 0.00022 0.79932 D38 -1.22048 0.00000 0.00000 0.00026 0.00026 -1.22022 D39 2.95652 0.00000 0.00000 0.00021 0.00021 2.95674 D40 -2.30588 0.00000 0.00000 0.00005 0.00005 -2.30584 D41 1.95773 0.00000 0.00000 0.00008 0.00008 1.95781 D42 -0.14846 0.00000 0.00000 0.00004 0.00004 -0.14842 D43 -1.24970 0.00000 0.00000 0.00022 0.00022 -1.24948 D44 3.01391 0.00000 0.00000 0.00026 0.00026 3.01416 D45 0.90772 0.00000 0.00000 0.00021 0.00021 0.90794 D46 -0.80154 0.00000 0.00000 0.00041 0.00041 -0.80113 D47 -2.95743 0.00000 0.00000 0.00037 0.00037 -2.95707 D48 1.22191 0.00000 0.00000 0.00042 0.00042 1.22233 D49 2.30398 0.00000 0.00000 0.00059 0.00059 2.30457 D50 0.14809 0.00000 0.00000 0.00054 0.00054 0.14864 D51 -1.95574 0.00000 0.00000 0.00059 0.00059 -1.95515 D52 1.11797 0.00000 0.00000 0.00050 0.00050 1.11847 D53 -1.03792 0.00000 0.00000 0.00045 0.00045 -1.03747 D54 3.14143 0.00000 0.00000 0.00050 0.00050 -3.14126 D55 -1.10536 0.00000 0.00000 0.00003 0.00003 -1.10533 D56 1.13354 0.00000 0.00000 0.00000 0.00000 1.13355 D57 3.03837 0.00000 0.00000 -0.00002 -0.00002 3.03835 D58 3.01121 0.00000 0.00000 -0.00003 -0.00003 3.01118 D59 -1.03308 0.00000 0.00000 -0.00005 -0.00005 -1.03313 D60 0.87175 0.00000 0.00000 -0.00007 -0.00007 0.87167 D61 1.02617 0.00000 0.00000 0.00000 0.00000 1.02617 D62 -3.01812 0.00000 0.00000 -0.00002 -0.00002 -3.01814 D63 -1.11329 0.00000 0.00000 -0.00004 -0.00004 -1.11334 D64 0.00211 0.00000 0.00000 -0.00071 -0.00071 0.00140 D65 2.18353 0.00000 0.00000 -0.00071 -0.00071 2.18282 D66 -2.08856 0.00000 0.00000 -0.00073 -0.00073 -2.08929 D67 -2.17920 0.00000 0.00000 -0.00072 -0.00072 -2.17992 D68 0.00222 0.00000 0.00000 -0.00072 -0.00072 0.00149 D69 2.01332 0.00000 0.00000 -0.00075 -0.00075 2.01257 D70 2.09299 0.00000 0.00000 -0.00075 -0.00075 2.09224 D71 -2.00878 0.00000 0.00000 -0.00076 -0.00076 -2.00953 D72 0.00232 0.00000 0.00000 -0.00078 -0.00078 0.00154 D73 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D74 -1.53281 0.00000 0.00000 -0.00012 -0.00012 -1.53293 D75 1.70102 0.00000 0.00000 -0.00010 -0.00010 1.70092 D76 1.53277 0.00000 0.00000 0.00010 0.00010 1.53287 D77 -0.00013 0.00000 0.00000 -0.00004 -0.00004 -0.00016 D78 -3.04948 0.00000 0.00000 -0.00002 -0.00002 -3.04950 D79 -1.70088 0.00000 0.00000 0.00006 0.00006 -1.70083 D80 3.04941 0.00000 0.00000 -0.00008 -0.00008 3.04933 D81 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D82 -1.85381 0.00001 0.00000 0.00007 0.00007 -1.85374 D83 1.28590 0.00000 0.00000 0.00001 0.00001 1.28591 D84 3.05237 0.00000 0.00000 0.00000 0.00000 3.05236 D85 -0.09111 0.00000 0.00000 -0.00006 -0.00006 -0.09117 D86 -0.00503 0.00000 0.00000 0.00004 0.00004 -0.00498 D87 3.13468 0.00000 0.00000 -0.00001 -0.00001 3.13467 D88 1.85380 0.00000 0.00000 0.00004 0.00004 1.85384 D89 -1.28572 0.00000 0.00000 0.00001 0.00001 -1.28571 D90 0.00494 0.00000 0.00000 0.00006 0.00006 0.00500 D91 -3.13458 0.00000 0.00000 0.00003 0.00003 -3.13455 D92 -3.05227 0.00000 0.00000 0.00006 0.00006 -3.05221 D93 0.09140 0.00000 0.00000 0.00002 0.00002 0.09142 D94 -0.00800 0.00000 0.00000 -0.00003 -0.00003 -0.00803 D95 3.13195 0.00000 0.00000 -0.00001 -0.00001 3.13194 D96 0.00803 0.00000 0.00000 0.00000 0.00000 0.00803 D97 -3.13207 0.00000 0.00000 0.00004 0.00004 -3.13203 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001455 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-1.228448D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4407 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5873 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1251 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1191 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4415 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0956 -DE/DX = 0.0 ! ! R7 R(2,19) 2.668 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4407 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4414 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0956 -DE/DX = 0.0 ! ! R11 R(3,17) 2.6685 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1251 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1191 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1199 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1252 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5835 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1199 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1252 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(17,19) 1.3592 -DE/DX = 0.0 ! ! R21 R(17,22) 1.4922 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0896 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4922 -DE/DX = 0.0 ! ! R24 R(21,23) 1.4101 -DE/DX = 0.0 ! ! R25 R(21,24) 1.2187 -DE/DX = 0.0 ! ! R26 R(22,23) 1.4101 -DE/DX = 0.0 ! ! R27 R(22,25) 1.2187 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.2954 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.7321 -DE/DX = 0.0 ! ! A3 A(2,1,6) 112.1358 -DE/DX = 0.0 ! ! A4 A(4,1,5) 103.9543 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.3547 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.9766 -DE/DX = 0.0 ! ! A7 A(1,2,9) 118.965 -DE/DX = 0.0 ! ! A8 A(1,2,16) 121.2379 -DE/DX = 0.0 ! ! A9 A(1,2,19) 96.5784 -DE/DX = 0.0 ! ! A10 A(9,2,16) 119.7648 -DE/DX = 0.0 ! ! A11 A(9,2,19) 110.1222 -DE/DX = 0.0 ! ! A12 A(16,2,19) 61.5211 -DE/DX = 0.0 ! ! A13 A(4,3,12) 118.9569 -DE/DX = 0.0 ! ! A14 A(4,3,15) 121.2372 -DE/DX = 0.0 ! ! A15 A(4,3,17) 96.527 -DE/DX = 0.0 ! ! A16 A(12,3,15) 119.7728 -DE/DX = 0.0 ! ! A17 A(12,3,17) 110.1731 -DE/DX = 0.0 ! ! A18 A(15,3,17) 61.506 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.2932 -DE/DX = 0.0 ! ! A20 A(1,4,7) 103.9526 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.3609 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.7361 -DE/DX = 0.0 ! ! A23 A(3,4,8) 112.1331 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.9731 -DE/DX = 0.0 ! ! A25 A(2,9,10) 111.9688 -DE/DX = 0.0 ! ! A26 A(2,9,11) 110.6513 -DE/DX = 0.0 ! ! A27 A(2,9,12) 112.3663 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.9931 -DE/DX = 0.0 ! ! A29 A(10,9,12) 109.3532 -DE/DX = 0.0 ! ! A30 A(11,9,12) 104.1403 -DE/DX = 0.0 ! ! A31 A(3,12,9) 112.3584 -DE/DX = 0.0 ! ! A32 A(3,12,13) 111.9836 -DE/DX = 0.0 ! ! A33 A(3,12,14) 110.6411 -DE/DX = 0.0 ! ! A34 A(9,12,13) 109.3431 -DE/DX = 0.0 ! ! A35 A(9,12,14) 104.1476 -DE/DX = 0.0 ! ! A36 A(13,12,14) 107.9989 -DE/DX = 0.0 ! ! A37 A(3,17,18) 79.2886 -DE/DX = 0.0 ! ! A38 A(3,17,19) 104.3308 -DE/DX = 0.0 ! ! A39 A(3,17,22) 92.5133 -DE/DX = 0.0 ! ! A40 A(18,17,19) 129.4768 -DE/DX = 0.0 ! ! A41 A(18,17,22) 122.4638 -DE/DX = 0.0 ! ! A42 A(19,17,22) 107.8478 -DE/DX = 0.0 ! ! A43 A(2,19,17) 104.3362 -DE/DX = 0.0 ! ! A44 A(2,19,20) 79.2966 -DE/DX = 0.0 ! ! A45 A(2,19,21) 92.5092 -DE/DX = 0.0 ! ! A46 A(17,19,20) 129.4653 -DE/DX = 0.0 ! ! A47 A(17,19,21) 107.8498 -DE/DX = 0.0 ! ! A48 A(20,19,21) 122.4725 -DE/DX = 0.0 ! ! A49 A(19,21,23) 108.4159 -DE/DX = 0.0 ! ! A50 A(19,21,24) 134.8685 -DE/DX = 0.0 ! ! A51 A(23,21,24) 116.7155 -DE/DX = 0.0 ! ! A52 A(17,22,23) 108.4156 -DE/DX = 0.0 ! ! A53 A(17,22,25) 134.8682 -DE/DX = 0.0 ! ! A54 A(23,22,25) 116.7161 -DE/DX = 0.0 ! ! A55 A(21,23,22) 107.4687 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -45.8606 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 132.0684 -DE/DX = 0.0 ! ! D3 D(4,1,2,19) 71.5037 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 69.8534 -DE/DX = 0.0 ! ! D5 D(5,1,2,16) -112.2175 -DE/DX = 0.0 ! ! D6 D(5,1,2,19) -172.7823 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -169.4676 -DE/DX = 0.0 ! ! D8 D(6,1,2,16) 8.4615 -DE/DX = 0.0 ! ! D9 D(6,1,2,19) -52.1033 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0884 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 119.8348 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -125.0581 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -119.6554 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0911 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 115.1982 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 125.2353 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -115.0182 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0889 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) 169.3095 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) -70.1599 -DE/DX = 0.0 ! ! D21 D(1,2,9,12) 45.778 -DE/DX = 0.0 ! ! D22 D(16,2,9,10) -8.6507 -DE/DX = 0.0 ! ! D23 D(16,2,9,11) 111.8799 -DE/DX = 0.0 ! ! D24 D(16,2,9,12) -132.1822 -DE/DX = 0.0 ! ! D25 D(19,2,9,10) 59.2953 -DE/DX = 0.0 ! ! D26 D(19,2,9,11) 179.8259 -DE/DX = 0.0 ! ! D27 D(19,2,9,12) -64.2362 -DE/DX = 0.0 ! ! D28 D(1,2,19,17) -64.944 -DE/DX = 0.0 ! ! D29 D(1,2,19,20) 63.3247 -DE/DX = 0.0 ! ! D30 D(1,2,19,21) -174.0841 -DE/DX = 0.0 ! ! D31 D(9,2,19,17) 59.2106 -DE/DX = 0.0 ! ! D32 D(9,2,19,20) -172.5207 -DE/DX = 0.0 ! ! D33 D(9,2,19,21) -49.9295 -DE/DX = 0.0 ! ! D34 D(16,2,19,17) 172.9602 -DE/DX = 0.0 ! ! D35 D(16,2,19,20) -58.7711 -DE/DX = 0.0 ! ! D36 D(16,2,19,21) 63.8202 -DE/DX = 0.0 ! ! D37 D(12,3,4,1) 45.7849 -DE/DX = 0.0 ! ! D38 D(12,3,4,7) -69.9283 -DE/DX = 0.0 ! ! D39 D(12,3,4,8) 169.3963 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -132.1173 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 112.1695 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) -8.5059 -DE/DX = 0.0 ! ! D43 D(17,3,4,1) -71.6028 -DE/DX = 0.0 ! ! D44 D(17,3,4,7) 172.6841 -DE/DX = 0.0 ! ! D45 D(17,3,4,8) 52.0087 -DE/DX = 0.0 ! ! D46 D(4,3,12,9) -45.9251 -DE/DX = 0.0 ! ! D47 D(4,3,12,13) -169.4485 -DE/DX = 0.0 ! ! D48 D(4,3,12,14) 70.0105 -DE/DX = 0.0 ! ! D49 D(15,3,12,9) 132.0085 -DE/DX = 0.0 ! ! D50 D(15,3,12,13) 8.4851 -DE/DX = 0.0 ! ! D51 D(15,3,12,14) -112.0559 -DE/DX = 0.0 ! ! D52 D(17,3,12,9) 64.055 -DE/DX = 0.0 ! ! D53 D(17,3,12,13) -59.4685 -DE/DX = 0.0 ! ! D54 D(17,3,12,14) -180.0095 -DE/DX = 0.0 ! ! D55 D(4,3,17,18) -63.3322 -DE/DX = 0.0 ! ! D56 D(4,3,17,19) 64.9472 -DE/DX = 0.0 ! ! D57 D(4,3,17,22) 174.0856 -DE/DX = 0.0 ! ! D58 D(12,3,17,18) 172.5295 -DE/DX = 0.0 ! ! D59 D(12,3,17,19) -59.191 -DE/DX = 0.0 ! ! D60 D(12,3,17,22) 49.9474 -DE/DX = 0.0 ! ! D61 D(15,3,17,18) 58.7951 -DE/DX = 0.0 ! ! D62 D(15,3,17,19) -172.9255 -DE/DX = 0.0 ! ! D63 D(15,3,17,22) -63.7871 -DE/DX = 0.0 ! ! D64 D(2,9,12,3) 0.1211 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 125.107 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -119.6655 -DE/DX = 0.0 ! ! D67 D(10,9,12,3) -124.8589 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) 0.1271 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 115.3545 -DE/DX = 0.0 ! ! D70 D(11,9,12,3) 119.9195 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -115.0945 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) 0.1329 -DE/DX = 0.0 ! ! D73 D(3,17,19,2) 0.005 -DE/DX = 0.0 ! ! D74 D(3,17,19,20) -87.8235 -DE/DX = 0.0 ! ! D75 D(3,17,19,21) 97.4614 -DE/DX = 0.0 ! ! D76 D(18,17,19,2) 87.8212 -DE/DX = 0.0 ! ! D77 D(18,17,19,20) -0.0073 -DE/DX = 0.0 ! ! D78 D(18,17,19,21) -174.7224 -DE/DX = 0.0 ! ! D79 D(22,17,19,2) -97.4534 -DE/DX = 0.0 ! ! D80 D(22,17,19,20) 174.7181 -DE/DX = 0.0 ! ! D81 D(22,17,19,21) 0.003 -DE/DX = 0.0 ! ! D82 D(3,17,22,23) -106.2153 -DE/DX = 0.0 ! ! D83 D(3,17,22,25) 73.6767 -DE/DX = 0.0 ! ! D84 D(18,17,22,23) 174.8877 -DE/DX = 0.0 ! ! D85 D(18,17,22,25) -5.2203 -DE/DX = 0.0 ! ! D86 D(19,17,22,23) -0.2879 -DE/DX = 0.0 ! ! D87 D(19,17,22,25) 179.6041 -DE/DX = 0.0 ! ! D88 D(2,19,21,23) 106.2148 -DE/DX = 0.0 ! ! D89 D(2,19,21,24) -73.6663 -DE/DX = 0.0 ! ! D90 D(17,19,21,23) 0.2829 -DE/DX = 0.0 ! ! D91 D(17,19,21,24) -179.5982 -DE/DX = 0.0 ! ! D92 D(20,19,21,23) -174.8821 -DE/DX = 0.0 ! ! D93 D(20,19,21,24) 5.2368 -DE/DX = 0.0 ! ! D94 D(19,21,23,22) -0.4584 -DE/DX = 0.0 ! ! D95 D(24,21,23,22) 179.4473 -DE/DX = 0.0 ! ! D96 D(17,22,23,21) 0.4602 -DE/DX = 0.0 ! ! D97 D(25,22,23,21) -179.4541 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.003343 -2.285326 -2.832054 2 6 0 3.429579 -2.331174 -3.030158 3 6 0 2.474257 0.172382 -3.092655 4 6 0 1.437757 -0.802657 -2.867858 5 1 0 1.467185 -2.800703 -3.676339 6 1 0 1.694464 -2.777111 -1.875427 7 1 0 0.706982 -0.811649 -3.723297 8 1 0 0.865908 -0.600901 -1.927278 9 6 0 4.012597 -1.547936 -4.090577 10 1 0 5.130004 -1.516226 -4.022332 11 1 0 3.737675 -1.973284 -5.095318 12 6 0 3.447006 -0.069357 -4.128544 13 1 0 4.299540 0.655261 -4.080429 14 1 0 2.973489 0.017933 -5.145491 15 1 0 2.553758 1.070741 -2.470646 16 1 0 4.076059 -2.921093 -2.371112 17 6 0 3.616310 -0.039577 -0.690223 18 1 0 2.630381 0.332860 -0.413627 19 6 0 4.100564 -1.309227 -0.658744 20 1 0 3.608103 -2.230825 -0.349921 21 6 0 5.547904 -1.255758 -1.017809 22 6 0 4.737783 0.868345 -1.070555 23 8 0 5.898688 0.089337 -1.254856 24 8 0 6.433932 -2.083205 -1.142604 25 8 0 4.850260 2.069175 -1.245588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440658 0.000000 3 C 2.515949 2.680362 0.000000 4 C 1.587286 2.515961 1.440683 0.000000 5 H 1.125121 2.118725 3.192823 2.155620 0.000000 6 H 1.119104 2.131405 3.284696 2.224699 1.815351 7 H 2.155595 3.194046 2.118794 1.125118 2.129894 8 H 2.224784 3.283687 2.131398 1.119110 2.874000 9 C 2.482886 1.441478 2.514325 2.946232 2.867079 10 H 3.432824 2.130726 3.281568 3.933787 3.896901 11 H 2.868386 2.118465 3.195429 3.409042 2.802365 12 C 2.945431 2.514473 1.441438 2.482768 3.403591 13 H 3.934210 3.283093 2.130851 3.433024 4.486559 14 H 3.405609 3.193894 2.118307 2.866959 3.517395 15 H 3.420052 3.557126 1.095566 2.216496 4.197907 16 H 2.216487 1.095574 3.557524 3.419819 2.919646 17 C 3.497498 3.280486 2.668500 3.173401 4.599940 18 H 3.618958 3.818643 2.688368 2.955503 4.670924 19 C 3.174016 2.667996 3.280848 3.496761 4.273765 20 H 2.956215 2.688050 3.818848 3.618020 3.996667 21 C 4.112834 3.113418 3.973900 4.530043 5.109492 22 C 4.530527 3.973457 3.113969 4.112506 5.563168 23 O 4.827037 3.886782 3.887304 4.826731 5.818431 24 O 4.746073 3.556752 4.956752 5.438572 5.621672 25 O 5.439070 4.956420 3.557369 4.745983 6.408546 6 7 8 9 10 6 H 0.000000 7 H 2.872765 0.000000 8 H 2.329180 1.815311 0.000000 9 C 3.433875 3.406479 3.934258 0.000000 10 H 4.242872 4.488761 4.838345 1.119939 0.000000 11 H 3.897249 3.523768 4.490764 1.125170 1.816254 12 C 3.934447 2.867569 3.433683 1.583519 2.221980 13 H 4.840417 3.896902 4.243092 2.221828 2.325598 14 H 4.487928 2.801410 3.896376 2.155118 2.875011 15 H 3.987309 2.919437 2.436898 3.407324 3.967011 16 H 2.436889 4.198670 3.985642 2.201397 2.410597 17 C 3.548562 4.273151 3.067589 3.740936 3.946482 18 H 3.561561 3.995407 2.505277 4.355212 4.763401 19 C 3.069905 4.599507 3.545970 3.441250 3.523680 20 H 2.507511 4.670142 3.558699 3.823932 4.038990 21 C 4.230724 5.563401 4.814256 3.447382 3.044609 22 C 4.816529 5.109479 4.228956 3.935078 3.814840 23 O 5.126123 5.818831 5.124203 3.778798 3.290537 24 O 4.845729 6.408961 5.815137 3.852262 3.211624 25 O 5.817408 5.621828 4.844489 4.677513 4.543530 11 12 13 14 15 11 H 0.000000 12 C 2.155013 0.000000 13 H 2.873142 1.119911 0.000000 14 H 2.133411 1.125175 1.816303 0.000000 15 H 4.190066 2.201441 2.410763 2.905060 0.000000 16 H 2.904160 3.408324 3.970141 4.189357 4.273411 17 C 4.812361 3.442616 3.527478 4.501771 2.351963 18 H 5.335038 3.824822 4.041717 4.754728 2.186703 19 C 4.500650 3.742183 3.950536 4.812749 3.367468 20 H 4.754146 4.356132 4.766998 5.334523 4.063183 21 C 4.518612 3.936750 3.819693 5.028684 4.060572 22 C 5.027304 3.449157 3.049066 4.521176 2.602149 23 O 4.865545 3.780743 3.295665 4.868155 3.691864 24 O 4.786004 4.679012 4.548147 5.693202 5.173666 25 O 5.692077 3.854073 3.215395 4.789479 2.787752 16 17 18 19 20 16 H 0.000000 17 C 3.367476 0.000000 18 H 4.063242 1.089619 0.000000 19 C 2.351790 1.359229 2.217649 0.000000 20 H 2.186473 2.217530 2.744535 1.089602 0.000000 21 C 2.602133 2.305963 3.376490 1.492173 2.271488 22 C 4.060685 1.492205 2.271441 2.305960 3.376439 23 O 3.691977 2.354715 3.383608 2.354694 3.383614 24 O 2.787625 3.509994 4.564622 2.505547 2.938613 25 O 5.173873 2.505574 2.938506 3.509990 4.564556 21 22 23 24 25 21 C 0.000000 22 C 2.273960 0.000000 23 O 1.410150 1.410149 0.000000 24 O 1.218723 3.404960 2.240318 0.000000 25 O 3.404963 1.218721 2.240323 4.445321 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.370687 0.793908 -0.811031 2 6 0 -1.420342 1.340229 0.123781 3 6 0 -1.421033 -1.340133 0.123863 4 6 0 -2.370260 -0.793378 -0.811869 5 1 0 -3.421725 1.064788 -0.514652 6 1 0 -2.198925 1.165393 -1.852612 7 1 0 -3.421626 -1.065104 -0.517445 8 1 0 -2.196688 -1.163786 -1.853539 9 6 0 -1.356575 0.791751 1.455308 10 1 0 -0.462027 1.161772 2.018452 11 1 0 -2.275692 1.067883 2.042660 12 6 0 -1.358644 -0.791766 1.455458 13 1 0 -0.466283 -1.163821 2.020674 14 1 0 -2.279814 -1.065523 2.040711 15 1 0 -0.728305 -2.136582 -0.169499 16 1 0 -0.727972 2.136829 -0.170044 17 6 0 0.771114 -0.679701 -1.246982 18 1 0 0.298298 -1.372420 -1.942579 19 6 0 0.771168 0.679528 -1.246972 20 1 0 0.298424 1.372115 -1.942723 21 6 0 1.674278 1.136870 -0.150701 22 6 0 1.674161 -1.137090 -0.150635 23 8 0 2.209702 -0.000120 0.488908 24 8 0 2.021671 2.222543 0.280482 25 8 0 2.021534 -2.222778 0.280519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501452 0.7171947 0.5889098 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55045 -1.45073 -1.43451 -1.37944 -1.26192 Alpha occ. eigenvalues -- -1.17212 -1.16887 -0.97894 -0.90142 -0.84720 Alpha occ. eigenvalues -- -0.83927 -0.82592 -0.68499 -0.67669 -0.65596 Alpha occ. eigenvalues -- -0.64054 -0.62967 -0.59904 -0.58739 -0.57807 Alpha occ. eigenvalues -- -0.55991 -0.55517 -0.55508 -0.53199 -0.51556 Alpha occ. eigenvalues -- -0.47650 -0.47113 -0.46735 -0.45250 -0.45144 Alpha occ. eigenvalues -- -0.43910 -0.43488 -0.43082 -0.41383 -0.26886 Alpha virt. eigenvalues -- -0.05616 -0.04522 0.04697 0.04784 0.05921 Alpha virt. eigenvalues -- 0.07848 0.09630 0.12093 0.12468 0.12516 Alpha virt. eigenvalues -- 0.13185 0.13658 0.13860 0.14070 0.14549 Alpha virt. eigenvalues -- 0.14850 0.14879 0.15531 0.15809 0.15936 Alpha virt. eigenvalues -- 0.16165 0.17412 0.17723 0.18514 0.18645 Alpha virt. eigenvalues -- 0.18945 0.19335 0.22045 0.22331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126824 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.225605 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.225531 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.126857 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895390 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917230 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895336 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.917268 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.132746 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900415 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.893963 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132694 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900370 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.894108 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862401 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862397 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.170413 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816378 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.170341 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.816389 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.681719 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.681735 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257545 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.248173 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 C 0.000000 22 C 0.000000 23 O 0.000000 24 O 0.000000 25 O 6.248173 Mulliken charges: 1 1 C -0.126824 2 C -0.225605 3 C -0.225531 4 C -0.126857 5 H 0.104610 6 H 0.082770 7 H 0.104664 8 H 0.082732 9 C -0.132746 10 H 0.099585 11 H 0.106037 12 C -0.132694 13 H 0.099630 14 H 0.105892 15 H 0.137599 16 H 0.137603 17 C -0.170413 18 H 0.183622 19 C -0.170341 20 H 0.183611 21 C 0.318281 22 C 0.318265 23 O -0.257545 24 O -0.248173 25 O -0.248173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060556 2 C -0.088002 3 C -0.087932 4 C 0.060539 9 C 0.072876 12 C 0.072827 17 C 0.013209 19 C 0.013270 21 C 0.318281 22 C 0.318265 23 O -0.257545 24 O -0.248173 25 O -0.248173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5837 Y= 0.0008 Z= -2.7715 Tot= 5.3564 N-N= 4.790761548186D+02 E-N=-8.579627295090D+02 KE=-4.842904807468D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RAM1|ZDO|C10H12O3|HC3613|08-Mar-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,2.0033434256,-2.2853256636,-2.8320540725|C,3.429578971 2,-2.3311742744,-3.0301582936|C,2.4742570881,0.1723820526,-3.092655088 3|C,1.4377573919,-0.8026569773,-2.8678575721|H,1.4671850544,-2.8007033 253,-3.6763393103|H,1.6944640507,-2.7771106241,-1.875426918|H,0.706981 9852,-0.8116494789,-3.7232967691|H,0.8659082275,-0.6009011374,-1.92727 81606|C,4.0125966595,-1.5479358609,-4.0905767975|H,5.1300041368,-1.516 2263318,-4.0223319538|H,3.7376754181,-1.9732842671,-5.0953179015|C,3.4 47005791,-0.0693567119,-4.1285441781|H,4.2995400875,0.6552614208,-4.08 04290616|H,2.9734891613,0.0179329775,-5.1454911696|H,2.5537581542,1.07 07412069,-2.4706460264|H,4.0760587763,-2.9210926231,-2.3711117715|C,3. 6163098592,-0.0395766716,-0.6902226593|H,2.6303809375,0.3328595965,-0. 4136268109|C,4.100563828,-1.3092265065,-0.658743753|H,3.6081025784,-2. 2308245753,-0.3499210571|C,5.5479041031,-1.2557581727,-1.0178085979|C, 4.737782781,0.8683447839,-1.0705553672|O,5.8986883206,0.0893373277,-1. 2548560181|O,6.4339316324,-2.0832045745,-1.1426037057|O,4.8502603506,2 .0691752106,-1.2455883065||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00 69943|RMSD=9.898e-009|RMSF=1.292e-005|Dipole=-1.962183,-0.7525147,-0.1 568634|PG=C01 [X(C10H12O3)]||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 4 minutes 35.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 08 15:44:18 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0033434256,-2.2853256636,-2.8320540725 C,0,3.4295789712,-2.3311742744,-3.0301582936 C,0,2.4742570881,0.1723820526,-3.0926550883 C,0,1.4377573919,-0.8026569773,-2.8678575721 H,0,1.4671850544,-2.8007033253,-3.6763393103 H,0,1.6944640507,-2.7771106241,-1.875426918 H,0,0.7069819852,-0.8116494789,-3.7232967691 H,0,0.8659082275,-0.6009011374,-1.9272781606 C,0,4.0125966595,-1.5479358609,-4.0905767975 H,0,5.1300041368,-1.5162263318,-4.0223319538 H,0,3.7376754181,-1.9732842671,-5.0953179015 C,0,3.447005791,-0.0693567119,-4.1285441781 H,0,4.2995400875,0.6552614208,-4.0804290616 H,0,2.9734891613,0.0179329775,-5.1454911696 H,0,2.5537581542,1.0707412069,-2.4706460264 H,0,4.0760587763,-2.9210926231,-2.3711117715 C,0,3.6163098592,-0.0395766716,-0.6902226593 H,0,2.6303809375,0.3328595965,-0.4136268109 C,0,4.100563828,-1.3092265065,-0.658743753 H,0,3.6081025784,-2.2308245753,-0.3499210571 C,0,5.5479041031,-1.2557581727,-1.0178085979 C,0,4.737782781,0.8683447839,-1.0705553672 O,0,5.8986883206,0.0893373277,-1.2548560181 O,0,6.4339316324,-2.0832045745,-1.1426037057 O,0,4.8502603506,2.0691752106,-1.2455883065 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4407 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5873 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1251 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1191 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4415 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0956 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.668 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4407 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4414 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.0956 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.6685 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1251 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1191 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1199 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.1252 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5835 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1199 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1252 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.3592 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.4922 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0896 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4922 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.4101 calculate D2E/DX2 analytically ! ! R25 R(21,24) 1.2187 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.4101 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.2187 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.2954 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.7321 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 112.1358 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 103.9543 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.3547 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.9766 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 118.965 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 121.2379 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 96.5784 calculate D2E/DX2 analytically ! ! A10 A(9,2,16) 119.7648 calculate D2E/DX2 analytically ! ! A11 A(9,2,19) 110.1222 calculate D2E/DX2 analytically ! ! A12 A(16,2,19) 61.5211 calculate D2E/DX2 analytically ! ! A13 A(4,3,12) 118.9569 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 121.2372 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 96.527 calculate D2E/DX2 analytically ! ! A16 A(12,3,15) 119.7728 calculate D2E/DX2 analytically ! ! A17 A(12,3,17) 110.1731 calculate D2E/DX2 analytically ! ! A18 A(15,3,17) 61.506 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.2932 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 103.9526 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.3609 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.7361 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 112.1331 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.9731 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 111.9688 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 110.6513 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 112.3663 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 107.9931 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.3532 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 104.1403 calculate D2E/DX2 analytically ! ! A31 A(3,12,9) 112.3584 calculate D2E/DX2 analytically ! ! A32 A(3,12,13) 111.9836 calculate D2E/DX2 analytically ! ! A33 A(3,12,14) 110.6411 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 109.3431 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 104.1476 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 107.9989 calculate D2E/DX2 analytically ! ! A37 A(3,17,18) 79.2886 calculate D2E/DX2 analytically ! ! A38 A(3,17,19) 104.3308 calculate D2E/DX2 analytically ! ! A39 A(3,17,22) 92.5133 calculate D2E/DX2 analytically ! ! A40 A(18,17,19) 129.4768 calculate D2E/DX2 analytically ! ! A41 A(18,17,22) 122.4638 calculate D2E/DX2 analytically ! ! A42 A(19,17,22) 107.8478 calculate D2E/DX2 analytically ! ! A43 A(2,19,17) 104.3362 calculate D2E/DX2 analytically ! ! A44 A(2,19,20) 79.2966 calculate D2E/DX2 analytically ! ! A45 A(2,19,21) 92.5092 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 129.4653 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 107.8498 calculate D2E/DX2 analytically ! ! A48 A(20,19,21) 122.4725 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.4159 calculate D2E/DX2 analytically ! ! A50 A(19,21,24) 134.8685 calculate D2E/DX2 analytically ! ! A51 A(23,21,24) 116.7155 calculate D2E/DX2 analytically ! ! A52 A(17,22,23) 108.4156 calculate D2E/DX2 analytically ! ! A53 A(17,22,25) 134.8682 calculate D2E/DX2 analytically ! ! A54 A(23,22,25) 116.7161 calculate D2E/DX2 analytically ! ! A55 A(21,23,22) 107.4687 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -45.8606 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 132.0684 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,19) 71.5037 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 69.8534 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,16) -112.2175 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,19) -172.7823 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -169.4676 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,16) 8.4615 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,19) -52.1033 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0884 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 119.8348 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -125.0581 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -119.6554 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0911 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.1982 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 125.2353 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.0182 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0889 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) 169.3095 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) -70.1599 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,12) 45.778 calculate D2E/DX2 analytically ! ! D22 D(16,2,9,10) -8.6507 calculate D2E/DX2 analytically ! ! D23 D(16,2,9,11) 111.8799 calculate D2E/DX2 analytically ! ! D24 D(16,2,9,12) -132.1822 calculate D2E/DX2 analytically ! ! D25 D(19,2,9,10) 59.2953 calculate D2E/DX2 analytically ! ! D26 D(19,2,9,11) 179.8259 calculate D2E/DX2 analytically ! ! D27 D(19,2,9,12) -64.2362 calculate D2E/DX2 analytically ! ! D28 D(1,2,19,17) -64.944 calculate D2E/DX2 analytically ! ! D29 D(1,2,19,20) 63.3247 calculate D2E/DX2 analytically ! ! D30 D(1,2,19,21) -174.0841 calculate D2E/DX2 analytically ! ! D31 D(9,2,19,17) 59.2106 calculate D2E/DX2 analytically ! ! D32 D(9,2,19,20) -172.5207 calculate D2E/DX2 analytically ! ! D33 D(9,2,19,21) -49.9295 calculate D2E/DX2 analytically ! ! D34 D(16,2,19,17) 172.9602 calculate D2E/DX2 analytically ! ! D35 D(16,2,19,20) -58.7711 calculate D2E/DX2 analytically ! ! D36 D(16,2,19,21) 63.8202 calculate D2E/DX2 analytically ! ! D37 D(12,3,4,1) 45.7849 calculate D2E/DX2 analytically ! ! D38 D(12,3,4,7) -69.9283 calculate D2E/DX2 analytically ! ! D39 D(12,3,4,8) 169.3963 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -132.1173 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 112.1695 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) -8.5059 calculate D2E/DX2 analytically ! ! D43 D(17,3,4,1) -71.6028 calculate D2E/DX2 analytically ! ! D44 D(17,3,4,7) 172.6841 calculate D2E/DX2 analytically ! ! D45 D(17,3,4,8) 52.0087 calculate D2E/DX2 analytically ! ! D46 D(4,3,12,9) -45.9251 calculate D2E/DX2 analytically ! ! D47 D(4,3,12,13) -169.4485 calculate D2E/DX2 analytically ! ! D48 D(4,3,12,14) 70.0105 calculate D2E/DX2 analytically ! ! D49 D(15,3,12,9) 132.0085 calculate D2E/DX2 analytically ! ! D50 D(15,3,12,13) 8.4851 calculate D2E/DX2 analytically ! ! D51 D(15,3,12,14) -112.0559 calculate D2E/DX2 analytically ! ! D52 D(17,3,12,9) 64.055 calculate D2E/DX2 analytically ! ! D53 D(17,3,12,13) -59.4685 calculate D2E/DX2 analytically ! ! D54 D(17,3,12,14) 179.9905 calculate D2E/DX2 analytically ! ! D55 D(4,3,17,18) -63.3322 calculate D2E/DX2 analytically ! ! D56 D(4,3,17,19) 64.9472 calculate D2E/DX2 analytically ! ! D57 D(4,3,17,22) 174.0856 calculate D2E/DX2 analytically ! ! D58 D(12,3,17,18) 172.5295 calculate D2E/DX2 analytically ! ! D59 D(12,3,17,19) -59.191 calculate D2E/DX2 analytically ! ! D60 D(12,3,17,22) 49.9474 calculate D2E/DX2 analytically ! ! D61 D(15,3,17,18) 58.7951 calculate D2E/DX2 analytically ! ! D62 D(15,3,17,19) -172.9255 calculate D2E/DX2 analytically ! ! D63 D(15,3,17,22) -63.7871 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,3) 0.1211 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 125.107 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -119.6655 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,3) -124.8589 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) 0.1271 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 115.3545 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,3) 119.9195 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -115.0945 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) 0.1329 calculate D2E/DX2 analytically ! ! D73 D(3,17,19,2) 0.005 calculate D2E/DX2 analytically ! ! D74 D(3,17,19,20) -87.8235 calculate D2E/DX2 analytically ! ! D75 D(3,17,19,21) 97.4614 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,2) 87.8212 calculate D2E/DX2 analytically ! ! D77 D(18,17,19,20) -0.0073 calculate D2E/DX2 analytically ! ! D78 D(18,17,19,21) -174.7224 calculate D2E/DX2 analytically ! ! D79 D(22,17,19,2) -97.4534 calculate D2E/DX2 analytically ! ! D80 D(22,17,19,20) 174.7181 calculate D2E/DX2 analytically ! ! D81 D(22,17,19,21) 0.003 calculate D2E/DX2 analytically ! ! D82 D(3,17,22,23) -106.2153 calculate D2E/DX2 analytically ! ! D83 D(3,17,22,25) 73.6767 calculate D2E/DX2 analytically ! ! D84 D(18,17,22,23) 174.8877 calculate D2E/DX2 analytically ! ! D85 D(18,17,22,25) -5.2203 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) -0.2879 calculate D2E/DX2 analytically ! ! D87 D(19,17,22,25) 179.6041 calculate D2E/DX2 analytically ! ! D88 D(2,19,21,23) 106.2148 calculate D2E/DX2 analytically ! ! D89 D(2,19,21,24) -73.6663 calculate D2E/DX2 analytically ! ! D90 D(17,19,21,23) 0.2829 calculate D2E/DX2 analytically ! ! D91 D(17,19,21,24) -179.5982 calculate D2E/DX2 analytically ! ! D92 D(20,19,21,23) -174.8821 calculate D2E/DX2 analytically ! ! D93 D(20,19,21,24) 5.2368 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,22) -0.4584 calculate D2E/DX2 analytically ! ! D95 D(24,21,23,22) 179.4473 calculate D2E/DX2 analytically ! ! D96 D(17,22,23,21) 0.4602 calculate D2E/DX2 analytically ! ! D97 D(25,22,23,21) -179.4541 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.003343 -2.285326 -2.832054 2 6 0 3.429579 -2.331174 -3.030158 3 6 0 2.474257 0.172382 -3.092655 4 6 0 1.437757 -0.802657 -2.867858 5 1 0 1.467185 -2.800703 -3.676339 6 1 0 1.694464 -2.777111 -1.875427 7 1 0 0.706982 -0.811649 -3.723297 8 1 0 0.865908 -0.600901 -1.927278 9 6 0 4.012597 -1.547936 -4.090577 10 1 0 5.130004 -1.516226 -4.022332 11 1 0 3.737675 -1.973284 -5.095318 12 6 0 3.447006 -0.069357 -4.128544 13 1 0 4.299540 0.655261 -4.080429 14 1 0 2.973489 0.017933 -5.145491 15 1 0 2.553758 1.070741 -2.470646 16 1 0 4.076059 -2.921093 -2.371112 17 6 0 3.616310 -0.039577 -0.690223 18 1 0 2.630381 0.332860 -0.413627 19 6 0 4.100564 -1.309227 -0.658744 20 1 0 3.608103 -2.230825 -0.349921 21 6 0 5.547904 -1.255758 -1.017809 22 6 0 4.737783 0.868345 -1.070555 23 8 0 5.898688 0.089337 -1.254856 24 8 0 6.433932 -2.083205 -1.142604 25 8 0 4.850260 2.069175 -1.245588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440658 0.000000 3 C 2.515949 2.680362 0.000000 4 C 1.587286 2.515961 1.440683 0.000000 5 H 1.125121 2.118725 3.192823 2.155620 0.000000 6 H 1.119104 2.131405 3.284696 2.224699 1.815351 7 H 2.155595 3.194046 2.118794 1.125118 2.129894 8 H 2.224784 3.283687 2.131398 1.119110 2.874000 9 C 2.482886 1.441478 2.514325 2.946232 2.867079 10 H 3.432824 2.130726 3.281568 3.933787 3.896901 11 H 2.868386 2.118465 3.195429 3.409042 2.802365 12 C 2.945431 2.514473 1.441438 2.482768 3.403591 13 H 3.934210 3.283093 2.130851 3.433024 4.486559 14 H 3.405609 3.193894 2.118307 2.866959 3.517395 15 H 3.420052 3.557126 1.095566 2.216496 4.197907 16 H 2.216487 1.095574 3.557524 3.419819 2.919646 17 C 3.497498 3.280486 2.668500 3.173401 4.599940 18 H 3.618958 3.818643 2.688368 2.955503 4.670924 19 C 3.174016 2.667996 3.280848 3.496761 4.273765 20 H 2.956215 2.688050 3.818848 3.618020 3.996667 21 C 4.112834 3.113418 3.973900 4.530043 5.109492 22 C 4.530527 3.973457 3.113969 4.112506 5.563168 23 O 4.827037 3.886782 3.887304 4.826731 5.818431 24 O 4.746073 3.556752 4.956752 5.438572 5.621672 25 O 5.439070 4.956420 3.557369 4.745983 6.408546 6 7 8 9 10 6 H 0.000000 7 H 2.872765 0.000000 8 H 2.329180 1.815311 0.000000 9 C 3.433875 3.406479 3.934258 0.000000 10 H 4.242872 4.488761 4.838345 1.119939 0.000000 11 H 3.897249 3.523768 4.490764 1.125170 1.816254 12 C 3.934447 2.867569 3.433683 1.583519 2.221980 13 H 4.840417 3.896902 4.243092 2.221828 2.325598 14 H 4.487928 2.801410 3.896376 2.155118 2.875011 15 H 3.987309 2.919437 2.436898 3.407324 3.967011 16 H 2.436889 4.198670 3.985642 2.201397 2.410597 17 C 3.548562 4.273151 3.067589 3.740936 3.946482 18 H 3.561561 3.995407 2.505277 4.355212 4.763401 19 C 3.069905 4.599507 3.545970 3.441250 3.523680 20 H 2.507511 4.670142 3.558699 3.823932 4.038990 21 C 4.230724 5.563401 4.814256 3.447382 3.044609 22 C 4.816529 5.109479 4.228956 3.935078 3.814840 23 O 5.126123 5.818831 5.124203 3.778798 3.290537 24 O 4.845729 6.408961 5.815137 3.852262 3.211624 25 O 5.817408 5.621828 4.844489 4.677513 4.543530 11 12 13 14 15 11 H 0.000000 12 C 2.155013 0.000000 13 H 2.873142 1.119911 0.000000 14 H 2.133411 1.125175 1.816303 0.000000 15 H 4.190066 2.201441 2.410763 2.905060 0.000000 16 H 2.904160 3.408324 3.970141 4.189357 4.273411 17 C 4.812361 3.442616 3.527478 4.501771 2.351963 18 H 5.335038 3.824822 4.041717 4.754728 2.186703 19 C 4.500650 3.742183 3.950536 4.812749 3.367468 20 H 4.754146 4.356132 4.766998 5.334523 4.063183 21 C 4.518612 3.936750 3.819693 5.028684 4.060572 22 C 5.027304 3.449157 3.049066 4.521176 2.602149 23 O 4.865545 3.780743 3.295665 4.868155 3.691864 24 O 4.786004 4.679012 4.548147 5.693202 5.173666 25 O 5.692077 3.854073 3.215395 4.789479 2.787752 16 17 18 19 20 16 H 0.000000 17 C 3.367476 0.000000 18 H 4.063242 1.089619 0.000000 19 C 2.351790 1.359229 2.217649 0.000000 20 H 2.186473 2.217530 2.744535 1.089602 0.000000 21 C 2.602133 2.305963 3.376490 1.492173 2.271488 22 C 4.060685 1.492205 2.271441 2.305960 3.376439 23 O 3.691977 2.354715 3.383608 2.354694 3.383614 24 O 2.787625 3.509994 4.564622 2.505547 2.938613 25 O 5.173873 2.505574 2.938506 3.509990 4.564556 21 22 23 24 25 21 C 0.000000 22 C 2.273960 0.000000 23 O 1.410150 1.410149 0.000000 24 O 1.218723 3.404960 2.240318 0.000000 25 O 3.404963 1.218721 2.240323 4.445321 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -2.370687 0.793908 -0.811031 2 6 0 -1.420342 1.340229 0.123781 3 6 0 -1.421033 -1.340133 0.123863 4 6 0 -2.370260 -0.793378 -0.811869 5 1 0 -3.421725 1.064788 -0.514652 6 1 0 -2.198925 1.165393 -1.852612 7 1 0 -3.421626 -1.065104 -0.517445 8 1 0 -2.196688 -1.163786 -1.853539 9 6 0 -1.356575 0.791751 1.455308 10 1 0 -0.462027 1.161772 2.018452 11 1 0 -2.275692 1.067883 2.042660 12 6 0 -1.358644 -0.791766 1.455458 13 1 0 -0.466283 -1.163821 2.020674 14 1 0 -2.279814 -1.065523 2.040711 15 1 0 -0.728305 -2.136582 -0.169499 16 1 0 -0.727972 2.136829 -0.170044 17 6 0 0.771114 -0.679701 -1.246982 18 1 0 0.298298 -1.372420 -1.942579 19 6 0 0.771168 0.679528 -1.246972 20 1 0 0.298424 1.372115 -1.942723 21 6 0 1.674278 1.136870 -0.150701 22 6 0 1.674161 -1.137090 -0.150635 23 8 0 2.209702 -0.000120 0.488908 24 8 0 2.021671 2.222543 0.280482 25 8 0 2.021534 -2.222778 0.280519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501452 0.7171947 0.5889098 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0761548186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc3613\Desktop\Computational lab\Diels-Alder selectivity\ExoTS_opt&freq_from prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.699433726311E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 64 NOA= 35 NOB= 35 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=895492. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 78. LinEq1: Iter= 0 NonCon= 78 RMS=3.70D-01 Max=9.56D+00 NDo= 78 AX will form 78 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 78 RMS=7.04D-02 Max=6.80D-01 NDo= 78 LinEq1: Iter= 2 NonCon= 78 RMS=2.20D-02 Max=3.53D-01 NDo= 78 LinEq1: Iter= 3 NonCon= 78 RMS=3.71D-03 Max=3.13D-02 NDo= 78 LinEq1: Iter= 4 NonCon= 78 RMS=4.35D-04 Max=3.15D-03 NDo= 78 LinEq1: Iter= 5 NonCon= 78 RMS=5.52D-05 Max=6.05D-04 NDo= 78 LinEq1: Iter= 6 NonCon= 78 RMS=9.05D-06 Max=9.41D-05 NDo= 78 LinEq1: Iter= 7 NonCon= 78 RMS=1.32D-06 Max=1.35D-05 NDo= 78 LinEq1: Iter= 8 NonCon= 42 RMS=3.05D-07 Max=6.02D-06 NDo= 78 LinEq1: Iter= 9 NonCon= 3 RMS=9.13D-08 Max=1.07D-06 NDo= 78 LinEq1: Iter= 10 NonCon= 2 RMS=1.66D-08 Max=1.92D-07 NDo= 78 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.82D-08 NDo= 78 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 123.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55045 -1.45073 -1.43451 -1.37944 -1.26192 Alpha occ. eigenvalues -- -1.17212 -1.16887 -0.97894 -0.90142 -0.84720 Alpha occ. eigenvalues -- -0.83927 -0.82592 -0.68499 -0.67669 -0.65596 Alpha occ. eigenvalues -- -0.64054 -0.62967 -0.59904 -0.58739 -0.57807 Alpha occ. eigenvalues -- -0.55991 -0.55517 -0.55508 -0.53199 -0.51556 Alpha occ. eigenvalues -- -0.47650 -0.47113 -0.46735 -0.45250 -0.45144 Alpha occ. eigenvalues -- -0.43910 -0.43488 -0.43082 -0.41383 -0.26886 Alpha virt. eigenvalues -- -0.05616 -0.04522 0.04697 0.04784 0.05921 Alpha virt. eigenvalues -- 0.07848 0.09630 0.12093 0.12468 0.12516 Alpha virt. eigenvalues -- 0.13185 0.13658 0.13860 0.14070 0.14549 Alpha virt. eigenvalues -- 0.14850 0.14879 0.15531 0.15809 0.15936 Alpha virt. eigenvalues -- 0.16165 0.17412 0.17723 0.18514 0.18645 Alpha virt. eigenvalues -- 0.18945 0.19335 0.22045 0.22331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126824 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.225605 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.225531 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.126857 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895390 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917230 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895336 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.917268 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.132746 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900415 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.893963 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132694 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900370 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.894108 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862401 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862397 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.170413 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816378 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.170341 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.816389 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.681719 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.681735 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257545 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.248173 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 C 0.000000 22 C 0.000000 23 O 0.000000 24 O 0.000000 25 O 6.248173 Mulliken charges: 1 1 C -0.126824 2 C -0.225605 3 C -0.225531 4 C -0.126857 5 H 0.104610 6 H 0.082770 7 H 0.104664 8 H 0.082732 9 C -0.132746 10 H 0.099585 11 H 0.106037 12 C -0.132694 13 H 0.099630 14 H 0.105892 15 H 0.137599 16 H 0.137603 17 C -0.170413 18 H 0.183622 19 C -0.170341 20 H 0.183611 21 C 0.318281 22 C 0.318265 23 O -0.257545 24 O -0.248173 25 O -0.248173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060556 2 C -0.088002 3 C -0.087932 4 C 0.060539 9 C 0.072876 12 C 0.072827 17 C 0.013209 19 C 0.013270 21 C 0.318281 22 C 0.318265 23 O -0.257545 24 O -0.248173 25 O -0.248173 APT charges: 1 1 C -0.071003 2 C -0.287399 3 C -0.287297 4 C -0.071242 5 H 0.061114 6 H 0.041746 7 H 0.061254 8 H 0.041682 9 C -0.101410 10 H 0.060998 11 H 0.065320 12 C -0.100795 13 H 0.061052 14 H 0.065003 15 H 0.156814 16 H 0.156897 17 C -0.074785 18 H 0.128309 19 C -0.074395 20 H 0.128288 21 C 1.063382 22 C 1.063504 23 O -0.765092 24 O -0.660961 25 O -0.661014 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031857 2 C -0.130502 3 C -0.130482 4 C 0.031694 9 C 0.024909 12 C 0.025261 17 C 0.053524 19 C 0.053893 21 C 1.063382 22 C 1.063504 23 O -0.765092 24 O -0.660961 25 O -0.661014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5837 Y= 0.0008 Z= -2.7715 Tot= 5.3564 N-N= 4.790761548186D+02 E-N=-8.579627294956D+02 KE=-4.842904807722D+01 Exact polarizability: 115.101 0.026 171.367 -1.166 0.013 82.884 Approx polarizability: 68.078 0.023 171.608 4.780 0.009 62.139 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -230.6542 -2.0367 -1.2843 -0.4515 -0.0114 0.1804 Low frequencies --- 0.4264 34.9504 51.7091 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 109.0670016 24.5964786 28.0392616 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -230.6542 34.9500 51.7091 Red. masses -- 5.7088 2.3085 3.8801 Frc consts -- 0.1789 0.0017 0.0061 IR Inten -- 100.1784 0.1868 5.8673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.06 -0.04 0.06 0.09 -0.09 0.00 0.05 2 6 -0.15 0.00 0.09 0.05 -0.01 0.03 0.03 0.00 -0.07 3 6 -0.15 0.00 0.09 -0.05 -0.01 -0.03 0.04 0.00 -0.06 4 6 -0.10 -0.04 0.06 0.04 0.06 -0.09 -0.08 0.00 0.06 5 1 -0.13 -0.04 0.01 -0.01 -0.03 0.26 -0.05 -0.01 0.19 6 1 -0.06 0.01 0.06 -0.19 0.17 0.11 -0.22 -0.01 0.03 7 1 -0.13 0.04 0.01 0.01 -0.03 -0.26 -0.04 -0.01 0.18 8 1 -0.06 -0.01 0.06 0.19 0.17 -0.11 -0.20 0.00 0.04 9 6 -0.14 0.04 0.07 0.15 -0.05 0.01 0.22 0.01 -0.08 10 1 -0.14 0.01 0.07 0.31 -0.22 -0.12 0.31 0.01 -0.22 11 1 -0.15 -0.05 0.10 0.30 0.10 0.17 0.31 0.02 0.06 12 6 -0.14 -0.04 0.07 -0.15 -0.05 -0.01 0.22 0.01 -0.07 13 1 -0.14 -0.01 0.07 -0.31 -0.22 0.12 0.30 0.01 -0.19 14 1 -0.15 0.05 0.10 -0.29 0.10 -0.17 0.30 0.02 0.06 15 1 0.17 0.32 -0.05 -0.04 -0.01 -0.01 0.01 0.02 -0.16 16 1 0.17 -0.32 -0.05 0.04 -0.01 0.01 0.00 -0.01 -0.18 17 6 0.29 0.02 -0.21 0.02 -0.05 0.02 0.08 0.00 -0.09 18 1 0.22 -0.01 -0.14 0.04 -0.08 0.03 0.14 0.00 -0.13 19 6 0.29 -0.02 -0.21 -0.02 -0.05 -0.02 0.08 0.00 -0.08 20 1 0.22 0.01 -0.14 -0.04 -0.08 -0.04 0.14 0.00 -0.12 21 6 0.10 0.00 -0.05 -0.03 0.00 -0.03 -0.05 0.00 0.03 22 6 0.10 0.00 -0.05 0.03 0.00 0.03 -0.05 0.00 0.02 23 8 0.01 0.00 0.03 0.00 0.04 0.00 -0.13 0.00 0.09 24 8 0.01 0.00 0.01 -0.05 0.02 -0.06 -0.12 0.00 0.09 25 8 0.01 0.00 0.01 0.05 0.02 0.06 -0.11 0.00 0.07 4 5 6 A A A Frequencies -- 53.4421 75.4499 96.2946 Red. masses -- 4.4819 3.9373 4.8850 Frc consts -- 0.0075 0.0132 0.0267 IR Inten -- 0.4659 0.6273 1.8075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.02 0.11 0.13 -0.04 0.24 0.00 -0.01 2 6 -0.04 0.06 -0.11 0.08 0.04 0.05 0.13 0.00 0.09 3 6 0.03 0.06 0.12 -0.07 0.04 -0.05 0.13 0.00 0.09 4 6 0.08 -0.05 0.01 -0.11 0.13 0.04 0.24 0.00 -0.01 5 1 -0.07 -0.14 0.07 0.11 0.28 -0.17 0.21 0.00 -0.13 6 1 -0.19 -0.06 -0.04 0.27 0.07 -0.03 0.36 0.00 0.01 7 1 0.07 -0.14 -0.09 -0.11 0.28 0.17 0.21 0.00 -0.13 8 1 0.22 -0.06 0.04 -0.27 0.07 0.03 0.36 0.00 0.01 9 6 0.06 0.16 -0.07 -0.07 0.00 0.03 -0.02 0.00 0.10 10 1 0.16 0.15 -0.21 -0.17 0.03 0.18 -0.09 0.00 0.21 11 1 0.16 0.30 0.02 -0.17 -0.10 -0.09 -0.09 0.00 -0.01 12 6 -0.09 0.17 0.08 0.07 0.00 -0.03 -0.02 0.00 0.10 13 1 -0.20 0.15 0.24 0.18 0.03 -0.18 -0.09 0.00 0.21 14 1 -0.19 0.30 -0.03 0.17 -0.10 0.09 -0.10 0.00 -0.01 15 1 0.10 0.08 0.22 -0.14 0.02 -0.13 0.19 0.02 0.17 16 1 -0.10 0.08 -0.20 0.14 0.02 0.13 0.19 -0.02 0.17 17 6 0.01 -0.02 -0.02 0.05 -0.12 0.01 0.01 0.00 -0.13 18 1 0.01 -0.01 -0.04 0.10 -0.17 0.02 0.04 -0.01 -0.15 19 6 -0.02 -0.02 0.04 -0.05 -0.12 -0.01 0.01 0.00 -0.13 20 1 -0.02 -0.01 0.05 -0.10 -0.17 -0.02 0.04 0.01 -0.15 21 6 -0.06 -0.05 0.08 -0.10 -0.04 -0.01 -0.09 0.00 -0.05 22 6 0.06 -0.05 -0.08 0.10 -0.04 0.01 -0.09 0.00 -0.05 23 8 0.01 -0.07 -0.01 0.00 0.01 0.00 -0.15 0.00 0.00 24 8 -0.14 -0.06 0.17 -0.21 -0.01 0.00 -0.16 0.00 0.00 25 8 0.15 -0.06 -0.18 0.21 -0.01 0.00 -0.16 0.00 0.00 7 8 9 A A A Frequencies -- 145.5783 159.6904 302.8013 Red. masses -- 3.1191 15.6978 2.1733 Frc consts -- 0.0389 0.2359 0.1174 IR Inten -- 0.8652 1.0318 0.1792 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 -0.09 0.01 0.00 0.01 -0.02 0.00 0.06 2 6 0.14 -0.08 -0.07 0.00 0.00 0.01 0.13 -0.05 -0.06 3 6 -0.14 -0.08 0.07 0.00 0.00 0.01 -0.13 -0.05 0.06 4 6 -0.15 -0.05 0.09 0.01 0.00 0.01 0.02 0.00 -0.06 5 1 0.16 0.16 -0.24 0.01 0.00 0.00 0.04 -0.05 0.32 6 1 0.32 -0.20 -0.12 0.02 0.00 0.01 -0.25 0.07 0.05 7 1 -0.16 0.16 0.24 0.01 0.00 0.00 -0.04 -0.04 -0.32 8 1 -0.32 -0.20 0.12 0.02 0.00 0.01 0.25 0.07 -0.05 9 6 0.12 -0.05 -0.05 0.00 0.00 0.01 -0.05 0.00 -0.03 10 1 0.20 -0.14 -0.11 -0.01 -0.01 0.02 -0.18 0.06 0.14 11 1 0.18 0.11 -0.02 -0.01 0.00 0.01 -0.19 -0.03 -0.23 12 6 -0.12 -0.04 0.05 0.00 0.00 0.01 0.04 0.00 0.03 13 1 -0.20 -0.14 0.11 -0.01 0.01 0.02 0.18 0.06 -0.14 14 1 -0.18 0.12 0.02 -0.01 0.00 0.01 0.19 -0.03 0.23 15 1 -0.10 -0.03 0.03 0.01 0.00 0.01 -0.18 -0.11 0.08 16 1 0.10 -0.03 -0.03 0.01 0.00 0.01 0.18 -0.11 -0.08 17 6 -0.01 0.07 0.00 -0.01 0.00 0.00 -0.09 0.01 0.07 18 1 -0.06 0.08 0.02 0.06 0.00 -0.05 -0.21 0.01 0.16 19 6 0.01 0.07 0.00 -0.01 0.00 0.00 0.09 0.01 -0.07 20 1 0.06 0.08 -0.02 0.06 0.00 -0.05 0.21 0.01 -0.16 21 6 0.01 0.04 0.02 -0.09 0.00 0.06 0.06 0.01 -0.04 22 6 -0.01 0.04 -0.02 -0.09 0.00 0.06 -0.06 0.01 0.04 23 8 0.00 0.03 0.00 -0.57 0.00 0.47 0.00 0.01 0.00 24 8 0.00 0.04 0.05 0.34 0.01 -0.30 -0.04 0.01 0.05 25 8 0.00 0.04 -0.05 0.34 -0.01 -0.30 0.04 0.01 -0.05 10 11 12 A A A Frequencies -- 328.3716 368.6086 384.1886 Red. masses -- 3.2757 1.9814 12.8187 Frc consts -- 0.2081 0.1586 1.1148 IR Inten -- 0.0080 14.3183 21.3203 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 -0.03 0.01 0.09 -0.01 0.00 0.02 2 6 0.13 -0.04 -0.07 0.15 -0.02 -0.07 0.04 0.00 -0.02 3 6 -0.13 -0.04 0.07 0.15 0.02 -0.07 0.04 0.00 -0.02 4 6 -0.01 -0.01 -0.04 -0.03 -0.01 0.09 -0.01 0.00 0.02 5 1 0.06 -0.04 0.27 0.04 -0.01 0.36 0.01 -0.01 0.09 6 1 -0.20 0.04 0.03 -0.28 0.01 0.05 -0.07 0.00 0.01 7 1 -0.06 -0.04 -0.27 0.04 0.01 0.36 0.01 0.01 0.09 8 1 0.20 0.04 -0.02 -0.28 -0.01 0.05 -0.07 0.00 0.01 9 6 -0.02 0.01 -0.04 -0.08 0.01 -0.04 -0.01 0.00 -0.02 10 1 -0.14 0.06 0.10 -0.22 0.01 0.17 -0.05 0.00 0.03 11 1 -0.15 0.00 -0.23 -0.23 -0.01 -0.27 -0.05 -0.01 -0.07 12 6 0.02 0.01 0.04 -0.08 -0.01 -0.04 -0.01 0.00 -0.02 13 1 0.14 0.06 -0.10 -0.22 -0.01 0.17 -0.05 0.00 0.03 14 1 0.15 0.00 0.23 -0.23 0.01 -0.27 -0.05 0.01 -0.07 15 1 -0.01 0.08 0.00 0.17 0.06 -0.07 0.05 0.02 -0.03 16 1 0.01 0.08 0.00 0.17 -0.06 -0.07 0.05 -0.02 -0.03 17 6 0.17 0.01 -0.14 0.00 0.00 -0.01 0.12 0.02 0.17 18 1 0.32 0.01 -0.24 0.05 0.01 -0.05 0.15 -0.02 0.18 19 6 -0.17 0.01 0.14 0.00 0.00 -0.01 0.12 -0.02 0.17 20 1 -0.32 0.01 0.24 0.05 -0.01 -0.05 0.15 0.02 0.18 21 6 -0.10 0.00 0.09 -0.01 0.00 0.00 0.11 -0.01 0.15 22 6 0.10 0.00 -0.09 -0.01 0.00 0.00 0.11 0.01 0.15 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.20 0.00 0.22 24 8 0.07 0.00 -0.04 0.01 -0.01 0.01 -0.28 0.30 -0.35 25 8 -0.07 0.00 0.04 0.01 0.01 0.01 -0.28 -0.30 -0.35 13 14 15 A A A Frequencies -- 488.2832 527.1273 601.1997 Red. masses -- 4.8383 6.3015 3.1986 Frc consts -- 0.6796 1.0316 0.6811 IR Inten -- 0.0214 5.6149 2.6752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.19 -0.14 0.00 0.00 0.00 0.06 0.01 0.08 2 6 -0.06 0.00 -0.13 0.00 0.00 0.01 -0.04 0.26 0.02 3 6 0.06 0.00 0.13 0.00 0.00 -0.01 -0.04 -0.26 0.02 4 6 0.14 0.19 0.14 0.00 0.00 0.00 0.06 -0.01 0.08 5 1 -0.16 0.15 -0.18 0.00 0.01 -0.02 0.04 -0.07 0.12 6 1 -0.17 0.16 -0.15 0.02 0.00 0.00 -0.05 -0.03 0.05 7 1 0.16 0.15 0.18 0.00 0.01 0.02 0.04 0.07 0.12 8 1 0.17 0.16 0.15 -0.02 0.00 0.00 -0.05 0.03 0.05 9 6 -0.01 -0.20 -0.20 0.00 0.01 0.01 -0.02 0.01 -0.09 10 1 -0.01 -0.16 -0.23 0.00 0.00 0.00 -0.07 -0.03 0.01 11 1 -0.04 -0.16 -0.24 0.01 0.01 0.03 -0.07 -0.07 -0.12 12 6 0.01 -0.20 0.20 0.00 0.01 -0.01 -0.02 -0.01 -0.09 13 1 0.01 -0.16 0.23 -0.01 0.00 0.00 -0.07 0.03 0.01 14 1 0.04 -0.16 0.24 -0.01 0.01 -0.03 -0.07 0.07 -0.12 15 1 0.04 0.02 0.04 -0.02 -0.04 0.01 -0.25 -0.47 0.10 16 1 -0.04 0.02 -0.04 0.02 -0.04 -0.01 -0.25 0.47 0.10 17 6 0.00 0.00 0.00 0.10 -0.14 0.13 0.02 0.00 -0.01 18 1 0.00 -0.01 0.01 0.27 -0.39 0.26 -0.19 -0.01 0.14 19 6 0.00 0.00 0.00 -0.10 -0.14 -0.13 0.02 0.00 -0.01 20 1 0.00 -0.01 -0.01 -0.27 -0.39 -0.26 -0.19 0.01 0.14 21 6 0.00 0.00 0.00 -0.14 0.15 -0.18 0.08 0.00 -0.06 22 6 0.00 0.00 0.00 0.14 0.15 0.18 0.08 0.00 -0.06 23 8 0.00 0.00 0.00 0.00 0.21 0.00 -0.04 0.00 0.04 24 8 0.00 0.00 0.00 0.15 -0.09 0.19 -0.02 0.00 0.02 25 8 0.00 0.00 0.00 -0.15 -0.09 -0.19 -0.02 0.00 0.02 16 17 18 A A A Frequencies -- 630.8742 670.6957 692.7249 Red. masses -- 4.4311 1.9843 2.0862 Frc consts -- 1.0391 0.5259 0.5898 IR Inten -- 0.5100 9.2311 81.4648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.07 -0.05 0.02 0.03 0.12 0.00 2 6 0.03 -0.14 -0.02 0.01 0.12 0.00 -0.02 0.05 0.00 3 6 0.03 0.14 -0.02 -0.01 0.12 0.00 -0.02 -0.05 0.00 4 6 -0.04 0.04 -0.04 -0.07 -0.06 -0.02 0.03 -0.12 0.00 5 1 0.00 0.05 0.00 0.08 -0.10 0.14 -0.01 -0.13 0.02 6 1 -0.05 0.02 -0.02 -0.04 -0.04 0.01 -0.01 0.07 -0.01 7 1 0.00 -0.05 0.00 -0.08 -0.10 -0.14 -0.01 0.13 0.02 8 1 -0.05 -0.02 -0.02 0.04 -0.05 -0.01 -0.01 -0.07 -0.01 9 6 0.00 -0.04 0.05 0.03 -0.06 -0.06 -0.01 0.06 -0.03 10 1 0.00 0.01 0.02 -0.04 -0.05 0.04 0.09 -0.04 -0.12 11 1 0.01 0.06 0.01 -0.06 -0.10 -0.16 0.08 -0.01 0.11 12 6 0.00 0.04 0.05 -0.03 -0.06 0.06 -0.01 -0.06 -0.03 13 1 0.00 -0.01 0.02 0.04 -0.04 -0.04 0.09 0.04 -0.11 14 1 0.01 -0.06 0.01 0.06 -0.11 0.16 0.08 0.01 0.11 15 1 -0.07 0.02 0.07 0.34 0.47 -0.14 0.44 0.37 -0.11 16 1 -0.07 -0.02 0.07 -0.33 0.47 0.14 0.44 -0.38 -0.11 17 6 -0.03 0.00 0.03 0.01 0.02 0.02 -0.06 0.02 0.01 18 1 -0.47 0.01 0.32 0.13 0.03 -0.07 -0.17 -0.03 0.13 19 6 -0.03 0.00 0.03 -0.01 0.02 -0.02 -0.06 -0.02 0.01 20 1 -0.48 -0.01 0.32 -0.13 0.03 0.07 -0.16 0.03 0.13 21 6 0.24 0.00 -0.19 0.06 -0.01 -0.09 0.02 -0.08 -0.01 22 6 0.24 0.00 -0.19 -0.06 -0.01 0.09 0.02 0.08 -0.01 23 8 -0.12 0.00 0.12 0.00 -0.01 0.00 0.04 0.00 0.07 24 8 -0.06 0.00 0.05 -0.03 -0.02 0.01 -0.02 -0.08 -0.02 25 8 -0.06 0.00 0.05 0.03 -0.02 -0.01 -0.02 0.08 -0.02 19 20 21 A A A Frequencies -- 699.9975 720.4500 728.2572 Red. masses -- 4.4799 3.5795 1.5690 Frc consts -- 1.2933 1.0947 0.4903 IR Inten -- 15.3624 0.2407 10.6040 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.00 -0.04 0.03 -0.02 -0.04 -0.06 0.03 2 6 -0.02 0.05 0.00 0.00 -0.09 -0.01 0.00 0.02 0.01 3 6 -0.02 -0.05 0.00 0.00 -0.09 0.01 0.00 -0.01 0.01 4 6 0.03 -0.11 0.00 0.04 0.04 0.02 -0.04 0.06 0.03 5 1 -0.01 -0.11 0.02 -0.05 0.06 -0.08 -0.05 0.19 -0.26 6 1 -0.02 0.07 -0.01 0.01 0.03 -0.02 0.26 -0.19 0.02 7 1 -0.01 0.11 0.02 0.04 0.06 0.07 -0.05 -0.19 -0.27 8 1 -0.02 -0.07 -0.01 0.00 0.04 0.02 0.26 0.19 0.02 9 6 -0.01 0.05 -0.02 -0.02 0.04 0.03 0.06 0.12 -0.02 10 1 0.08 -0.05 -0.10 0.02 0.05 -0.03 -0.13 0.20 0.17 11 1 0.07 0.00 0.10 0.04 0.07 0.09 -0.15 -0.24 -0.18 12 6 -0.01 -0.05 -0.02 0.02 0.04 -0.04 0.06 -0.12 -0.02 13 1 0.09 0.05 -0.10 -0.03 0.04 0.03 -0.13 -0.20 0.17 14 1 0.07 0.00 0.10 -0.04 0.08 -0.10 -0.15 0.24 -0.18 15 1 0.37 0.31 -0.09 -0.13 -0.19 0.01 0.08 0.13 -0.20 16 1 0.37 -0.32 -0.09 0.14 -0.20 -0.02 0.07 -0.12 -0.20 17 6 0.01 -0.01 0.07 0.10 -0.01 -0.09 -0.02 0.00 0.01 18 1 -0.20 0.17 0.02 0.44 -0.01 -0.32 -0.06 0.01 0.03 19 6 0.01 0.01 0.07 -0.10 -0.01 0.09 -0.02 0.00 0.01 20 1 -0.19 -0.17 0.02 -0.44 -0.01 0.32 -0.05 -0.01 0.02 21 6 0.01 0.21 -0.02 0.23 0.00 -0.16 0.01 0.00 -0.01 22 6 0.01 -0.20 -0.02 -0.23 0.00 0.16 0.01 0.00 -0.01 23 8 -0.15 0.00 -0.16 0.00 -0.01 0.00 -0.01 0.00 0.00 24 8 0.04 0.20 0.06 -0.05 0.02 0.04 0.00 0.00 0.00 25 8 0.04 -0.20 0.06 0.05 0.02 -0.04 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 769.2288 850.2336 885.2486 Red. masses -- 7.6471 1.4337 2.4882 Frc consts -- 2.6660 0.6106 1.1489 IR Inten -- 7.6903 4.4601 2.9721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.02 -0.03 0.07 -0.06 0.18 0.02 2 6 0.01 -0.08 -0.01 0.03 0.02 -0.01 0.00 0.01 0.02 3 6 -0.01 -0.08 0.01 0.03 -0.02 -0.01 0.00 -0.01 0.02 4 6 0.03 0.03 0.01 -0.02 0.03 0.07 -0.06 -0.18 0.02 5 1 -0.03 0.05 -0.06 -0.01 0.17 -0.15 -0.15 0.04 -0.28 6 1 0.01 0.03 -0.01 0.22 -0.23 0.02 0.22 0.09 0.03 7 1 0.03 0.06 0.06 -0.01 -0.17 -0.15 -0.14 -0.04 -0.28 8 1 -0.01 0.03 0.01 0.22 0.23 0.02 0.22 -0.09 0.03 9 6 -0.01 0.03 0.03 -0.07 -0.03 -0.03 0.07 -0.16 -0.01 10 1 0.01 0.04 -0.01 0.14 -0.23 -0.19 -0.16 0.00 0.25 11 1 0.02 0.06 0.07 0.12 0.19 0.13 -0.14 -0.08 -0.31 12 6 0.01 0.03 -0.03 -0.07 0.03 -0.03 0.07 0.16 -0.02 13 1 -0.01 0.04 0.01 0.14 0.23 -0.19 -0.16 0.00 0.24 14 1 -0.02 0.06 -0.07 0.11 -0.19 0.13 -0.14 0.08 -0.31 15 1 -0.07 -0.13 0.01 0.09 0.05 -0.05 0.03 -0.03 0.14 16 1 0.07 -0.13 -0.01 0.09 -0.05 -0.05 0.02 0.03 0.14 17 6 0.14 0.36 0.15 -0.04 -0.01 0.03 -0.02 0.00 0.01 18 1 0.09 0.37 0.17 0.31 0.01 -0.21 0.19 -0.01 -0.12 19 6 -0.14 0.36 -0.15 -0.04 0.01 0.03 -0.02 0.00 0.01 20 1 -0.09 0.37 -0.17 0.31 -0.01 -0.21 0.19 0.01 -0.12 21 6 -0.14 -0.08 -0.16 0.04 0.00 -0.04 0.02 0.00 -0.02 22 6 0.14 -0.08 0.16 0.04 0.00 -0.04 0.02 0.00 -0.02 23 8 0.00 -0.04 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 24 8 -0.07 -0.20 -0.09 -0.01 0.00 0.01 0.00 0.00 0.00 25 8 0.07 -0.20 0.08 -0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 889.5290 920.7326 934.1638 Red. masses -- 1.5084 1.4418 1.7622 Frc consts -- 0.7032 0.7201 0.9061 IR Inten -- 23.0346 4.4245 18.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.07 0.01 0.05 0.00 -0.04 0.05 2 6 -0.03 0.02 0.01 0.01 -0.04 0.01 -0.03 0.13 0.02 3 6 -0.03 -0.02 0.01 -0.01 -0.04 -0.01 0.03 0.13 -0.02 4 6 0.02 0.00 -0.05 0.07 0.01 -0.05 0.00 -0.04 -0.05 5 1 0.03 -0.14 0.15 -0.17 -0.02 -0.33 -0.02 -0.04 -0.04 6 1 -0.19 0.16 -0.02 0.25 0.05 0.10 0.10 -0.13 0.03 7 1 0.03 0.14 0.15 0.17 -0.02 0.33 0.01 -0.04 0.04 8 1 -0.19 -0.16 -0.02 -0.25 0.05 -0.10 -0.10 -0.13 -0.03 9 6 0.02 0.06 0.04 0.09 0.02 0.01 0.02 -0.04 -0.04 10 1 -0.05 0.16 0.07 -0.10 0.03 0.27 -0.01 -0.13 0.05 11 1 -0.03 -0.09 0.02 -0.13 0.04 -0.31 -0.05 -0.01 -0.15 12 6 0.02 -0.06 0.04 -0.09 0.02 -0.01 -0.02 -0.04 0.04 13 1 -0.05 -0.16 0.07 0.10 0.03 -0.27 0.01 -0.13 -0.04 14 1 -0.03 0.09 0.02 0.13 0.04 0.31 0.05 -0.01 0.14 15 1 -0.05 -0.01 -0.04 0.20 0.10 0.11 -0.41 -0.34 0.20 16 1 -0.05 0.01 -0.04 -0.20 0.10 -0.11 0.41 -0.34 -0.20 17 6 -0.05 -0.01 0.05 0.00 -0.01 -0.01 0.08 0.02 -0.05 18 1 0.47 0.00 -0.32 -0.06 0.00 0.03 -0.19 -0.01 0.17 19 6 -0.05 0.01 0.05 0.00 -0.01 0.01 -0.08 0.02 0.05 20 1 0.47 0.00 -0.32 0.06 0.00 -0.03 0.19 -0.01 -0.17 21 6 0.06 0.00 -0.05 0.00 0.00 0.00 0.02 0.00 -0.02 22 6 0.06 0.00 -0.05 0.00 0.00 0.00 -0.02 0.00 0.02 23 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 25 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 959.4037 1002.6295 1058.4401 Red. masses -- 1.4097 2.8283 2.3536 Frc consts -- 0.7645 1.6752 1.5535 IR Inten -- 22.4322 35.6531 12.4534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.08 0.16 -0.02 0.00 0.00 -0.02 2 6 0.01 -0.04 -0.01 0.10 0.00 -0.05 -0.01 0.00 0.00 3 6 -0.01 -0.04 0.01 0.10 0.00 -0.05 0.01 0.00 0.00 4 6 -0.01 0.02 0.02 -0.08 -0.16 -0.02 0.00 0.00 0.02 5 1 0.02 0.01 0.05 -0.07 0.21 -0.15 0.01 0.00 0.03 6 1 -0.05 0.06 -0.01 0.09 0.03 -0.04 -0.04 -0.01 -0.02 7 1 -0.02 0.01 -0.05 -0.07 -0.21 -0.15 -0.01 0.00 -0.03 8 1 0.05 0.06 0.01 0.09 -0.03 -0.04 0.04 -0.01 0.02 9 6 -0.02 0.01 0.02 -0.04 0.17 0.08 0.02 0.00 0.00 10 1 0.01 0.05 -0.04 0.09 0.04 -0.04 -0.01 -0.01 0.05 11 1 0.03 -0.02 0.11 0.07 0.22 0.16 -0.02 0.03 -0.05 12 6 0.02 0.01 -0.02 -0.04 -0.17 0.08 -0.02 0.00 0.00 13 1 -0.01 0.05 0.04 0.09 -0.04 -0.04 0.01 -0.01 -0.05 14 1 -0.03 -0.02 -0.11 0.07 -0.22 0.16 0.02 0.03 0.05 15 1 0.19 0.16 -0.07 -0.28 -0.39 0.08 -0.05 -0.05 -0.01 16 1 -0.19 0.16 0.07 -0.28 0.39 0.08 0.05 -0.05 0.01 17 6 0.09 -0.01 -0.07 0.02 -0.01 -0.01 -0.08 -0.04 -0.10 18 1 -0.53 0.00 0.33 0.00 -0.05 0.05 -0.26 0.42 -0.43 19 6 -0.09 -0.01 0.07 0.02 0.01 -0.01 0.08 -0.04 0.10 20 1 0.52 0.00 -0.33 0.00 0.05 0.05 0.26 0.43 0.43 21 6 0.03 0.00 -0.03 -0.01 0.00 0.00 -0.04 -0.03 -0.05 22 6 -0.03 0.00 0.03 -0.01 0.00 0.00 0.04 -0.03 0.05 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.20 0.00 24 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.08 -0.01 25 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.08 0.01 31 32 33 A A A Frequencies -- 1062.7304 1091.6713 1102.9909 Red. masses -- 1.8802 4.2316 1.2783 Frc consts -- 1.2511 2.9713 0.9162 IR Inten -- 14.2411 7.3270 14.9245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.05 -0.01 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 3 6 -0.05 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.01 -0.01 -0.13 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.07 0.03 -0.17 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 6 1 0.37 0.09 0.21 -0.01 0.01 0.00 -0.01 0.02 0.00 7 1 0.07 0.03 0.17 -0.01 0.00 -0.01 -0.01 0.02 -0.03 8 1 -0.37 0.09 -0.21 -0.01 -0.01 0.00 -0.01 -0.02 0.00 9 6 -0.11 -0.01 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.09 0.09 -0.42 0.00 -0.03 0.04 0.00 -0.04 0.04 11 1 0.07 0.02 0.16 0.00 0.05 -0.02 0.00 0.07 -0.03 12 6 0.11 -0.01 0.08 0.00 0.00 0.01 0.00 0.00 0.01 13 1 -0.09 0.09 0.42 0.00 0.03 0.04 0.00 0.04 0.04 14 1 -0.07 0.02 -0.16 0.00 -0.05 -0.02 0.00 -0.07 -0.03 15 1 0.04 0.08 -0.01 -0.02 -0.01 -0.06 -0.04 -0.02 -0.06 16 1 -0.04 0.08 0.01 -0.02 0.01 -0.06 -0.04 0.02 -0.06 17 6 -0.01 -0.01 -0.01 0.19 0.01 0.22 -0.03 0.01 -0.04 18 1 -0.02 0.05 -0.05 -0.11 0.57 -0.12 -0.26 0.51 -0.39 19 6 0.01 -0.01 0.01 0.19 -0.01 0.22 -0.03 -0.01 -0.04 20 1 0.02 0.05 0.05 -0.11 -0.57 -0.12 -0.26 -0.51 -0.39 21 6 0.00 0.00 -0.01 -0.05 -0.05 -0.05 -0.01 0.02 0.00 22 6 0.00 0.00 0.01 -0.05 0.05 -0.05 -0.01 -0.02 0.00 23 8 0.00 0.02 0.00 -0.11 0.00 -0.14 0.07 0.00 0.09 24 8 0.00 -0.01 0.00 -0.05 -0.13 -0.06 0.01 0.02 0.01 25 8 0.00 -0.01 0.00 -0.05 0.13 -0.06 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1111.1455 1119.3849 1126.8894 Red. masses -- 1.1025 1.2799 1.0806 Frc consts -- 0.8020 0.9449 0.8085 IR Inten -- 0.0083 0.8109 0.5634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.07 0.00 -0.02 -0.02 0.02 -0.04 2 6 0.00 0.00 0.00 -0.04 -0.02 0.02 0.01 0.02 0.01 3 6 0.00 0.00 0.00 0.04 -0.02 -0.02 0.01 -0.01 0.01 4 6 0.04 0.00 -0.03 -0.07 0.00 0.02 -0.02 -0.02 -0.04 5 1 0.09 0.38 0.09 0.01 -0.23 0.03 0.13 0.36 0.16 6 1 0.01 -0.29 -0.07 0.03 0.39 0.12 -0.09 -0.25 -0.14 7 1 -0.09 0.39 -0.09 -0.01 -0.23 -0.03 0.13 -0.36 0.16 8 1 -0.01 -0.29 0.07 -0.03 0.38 -0.11 -0.09 0.24 -0.14 9 6 0.04 0.00 0.00 0.06 0.00 -0.04 0.00 -0.03 -0.01 10 1 -0.05 0.26 -0.03 -0.07 0.41 -0.10 -0.05 0.17 -0.06 11 1 0.01 -0.37 0.12 -0.02 -0.26 -0.02 0.04 -0.28 0.18 12 6 -0.04 0.00 0.00 -0.06 0.00 0.04 0.00 0.03 -0.01 13 1 0.05 0.26 0.03 0.07 0.41 0.10 -0.05 -0.17 -0.06 14 1 -0.01 -0.37 -0.12 0.02 -0.26 0.02 0.04 0.28 0.18 15 1 0.05 -0.01 0.14 -0.07 -0.12 0.03 0.12 -0.01 0.26 16 1 -0.05 -0.01 -0.13 0.07 -0.12 -0.03 0.12 0.01 0.26 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.07 -0.06 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.02 -0.07 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1140.6791 1156.3172 1194.2342 Red. masses -- 1.4085 1.3212 1.2265 Frc consts -- 1.0798 1.0408 1.0306 IR Inten -- 1.0679 54.9392 5.7417 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.07 0.03 -0.01 0.02 -0.04 -0.03 -0.04 2 6 0.01 -0.07 0.00 -0.09 -0.05 0.04 0.02 0.00 0.05 3 6 0.01 0.08 0.00 0.09 -0.05 -0.04 0.02 0.00 0.05 4 6 0.03 -0.02 0.07 -0.03 -0.01 -0.02 -0.04 0.03 -0.04 5 1 -0.05 -0.18 -0.04 0.18 0.37 0.24 0.03 0.21 0.01 6 1 0.20 0.21 0.16 0.06 0.08 0.06 0.02 0.42 0.13 7 1 -0.05 0.17 -0.04 -0.18 0.37 -0.24 0.03 -0.21 0.00 8 1 0.20 -0.21 0.16 -0.06 0.08 -0.06 0.02 -0.42 0.13 9 6 -0.04 0.01 -0.07 0.00 -0.01 -0.04 0.00 0.03 -0.05 10 1 -0.01 0.29 -0.30 0.00 0.07 -0.09 0.09 -0.41 0.10 11 1 0.01 -0.32 0.15 -0.06 0.37 -0.28 -0.01 -0.20 0.04 12 6 -0.04 -0.01 -0.07 0.00 -0.01 0.04 0.00 -0.03 -0.05 13 1 -0.01 -0.29 -0.30 0.00 0.06 0.08 0.09 0.40 0.10 14 1 0.01 0.32 0.15 0.06 0.37 0.29 -0.01 0.21 0.04 15 1 -0.12 -0.08 0.08 0.08 -0.06 0.00 0.06 -0.01 0.14 16 1 -0.12 0.08 0.08 -0.08 -0.06 0.00 0.06 0.01 0.14 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.07 -0.06 -0.01 -0.01 0.01 0.01 0.01 -0.01 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.07 -0.06 0.01 -0.01 -0.01 0.01 -0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1195.6451 1220.3455 1253.9639 Red. masses -- 4.7162 1.0756 1.0836 Frc consts -- 3.9723 0.9438 1.0039 IR Inten -- 181.3291 1.9694 0.3929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.02 0.02 0.00 2 6 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.04 -0.01 0.02 3 6 0.01 0.00 0.00 0.00 0.00 0.02 -0.04 0.01 0.02 4 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.02 -0.02 0.00 5 1 0.01 0.05 0.01 0.06 0.06 0.04 0.19 0.37 0.26 6 1 0.00 0.00 0.00 0.02 0.22 0.06 0.17 0.19 0.09 7 1 -0.01 0.04 -0.01 -0.06 0.06 -0.04 0.19 -0.37 0.26 8 1 0.00 -0.02 0.00 -0.02 0.22 -0.06 0.17 -0.19 0.09 9 6 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 -0.01 -0.01 10 1 0.00 0.02 -0.01 0.03 -0.23 0.07 0.01 0.15 -0.14 11 1 -0.01 0.05 -0.04 0.00 -0.09 0.09 -0.04 0.22 -0.18 12 6 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.01 -0.01 13 1 0.00 0.03 0.02 -0.03 -0.23 -0.07 0.01 -0.15 -0.14 14 1 0.01 0.05 0.04 0.01 -0.09 -0.09 -0.04 -0.22 -0.18 15 1 0.02 0.03 -0.06 0.21 -0.02 0.56 -0.09 0.05 -0.22 16 1 -0.02 0.03 0.07 -0.21 -0.02 -0.56 -0.09 -0.05 -0.22 17 6 0.03 0.06 0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.26 -0.40 0.34 0.04 -0.02 -0.01 0.00 -0.01 0.01 19 6 -0.03 0.06 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 20 1 -0.26 -0.40 -0.34 -0.04 -0.02 0.01 0.00 0.01 0.01 21 6 0.13 -0.19 0.17 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.13 -0.19 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.33 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 8 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1255.6008 1282.2107 1306.2017 Red. masses -- 1.0888 1.5171 2.4422 Frc consts -- 1.0113 1.4695 2.4550 IR Inten -- 0.1888 4.0426 1.9964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.04 -0.05 -0.02 0.00 -0.01 0.00 2 6 -0.01 0.01 0.00 0.06 0.09 -0.03 -0.01 0.00 -0.01 3 6 -0.01 -0.01 0.00 0.06 -0.09 -0.03 0.01 0.00 0.01 4 6 -0.02 0.04 0.00 -0.04 0.05 -0.02 0.00 -0.01 0.00 5 1 -0.04 -0.02 -0.08 -0.06 0.10 -0.22 0.03 0.07 0.02 6 1 -0.02 0.10 0.05 -0.08 0.34 0.10 0.02 0.08 0.03 7 1 -0.04 0.02 -0.08 -0.06 -0.10 -0.22 -0.03 0.07 -0.02 8 1 -0.02 -0.10 0.05 -0.08 -0.34 0.10 -0.02 0.08 -0.03 9 6 0.02 0.03 -0.01 -0.02 -0.07 0.04 0.00 0.01 0.00 10 1 0.03 0.20 -0.15 -0.16 0.33 0.04 0.02 -0.09 0.03 11 1 -0.04 0.29 -0.22 0.14 0.05 0.26 -0.02 -0.07 0.00 12 6 0.02 -0.03 -0.01 -0.02 0.07 0.04 0.00 0.01 0.00 13 1 0.03 -0.20 -0.15 -0.16 -0.33 0.04 -0.02 -0.09 -0.03 14 1 -0.04 -0.29 -0.22 0.14 -0.05 0.26 0.02 -0.07 0.00 15 1 0.22 0.01 0.48 0.12 0.03 -0.20 -0.01 -0.01 0.00 16 1 0.22 -0.01 0.48 0.12 -0.03 -0.19 0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.13 -0.08 0.17 18 1 0.01 0.02 -0.03 -0.03 -0.02 0.04 -0.17 0.55 -0.26 19 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.13 -0.08 -0.17 20 1 0.01 -0.02 -0.03 -0.03 0.02 0.04 0.17 0.55 0.26 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.06 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.06 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.02 25 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.02 46 47 48 A A A Frequencies -- 1327.1854 1356.7010 1372.8049 Red. masses -- 1.2942 1.1623 1.1178 Frc consts -- 1.3431 1.2605 1.2412 IR Inten -- 0.1569 6.4706 0.0618 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 0.00 -0.05 0.01 -0.03 0.02 -0.02 2 6 0.02 0.00 0.05 0.02 0.03 -0.01 -0.02 -0.01 -0.04 3 6 -0.02 0.00 -0.05 -0.02 0.03 0.01 0.02 -0.01 0.03 4 6 -0.03 0.07 -0.01 0.00 -0.05 -0.01 0.03 0.02 0.02 5 1 -0.05 -0.29 0.03 -0.01 0.20 -0.22 0.05 -0.13 0.35 6 1 -0.02 -0.31 -0.12 -0.21 0.19 0.04 0.42 -0.04 0.04 7 1 0.05 -0.29 -0.03 0.01 0.20 0.22 -0.05 -0.13 -0.33 8 1 0.02 -0.31 0.12 0.21 0.19 -0.04 -0.40 -0.04 -0.04 9 6 -0.01 -0.06 0.02 -0.01 -0.05 -0.01 0.01 0.00 -0.04 10 1 -0.08 0.29 -0.10 -0.25 0.20 0.23 -0.18 -0.02 0.29 11 1 0.05 0.27 -0.03 0.23 0.24 0.24 0.17 0.06 0.21 12 6 0.01 -0.06 -0.02 0.01 -0.05 0.01 -0.01 0.00 0.04 13 1 0.08 0.29 0.10 0.25 0.20 -0.23 0.17 -0.02 -0.27 14 1 -0.05 0.27 0.03 -0.23 0.24 -0.24 -0.16 0.05 -0.20 15 1 0.12 -0.01 0.31 -0.03 0.02 0.02 -0.01 0.00 -0.05 16 1 -0.12 -0.01 -0.31 0.03 0.02 -0.01 0.01 0.00 0.05 17 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.06 -0.04 0.00 0.01 -0.01 0.01 -0.01 0.00 19 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.06 0.04 0.00 0.01 0.01 -0.01 -0.01 0.00 21 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1373.5334 1385.6724 1433.8658 Red. masses -- 1.1218 7.7168 1.5294 Frc consts -- 1.2469 8.7298 1.8526 IR Inten -- 6.1145 183.1355 0.2917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.07 -0.02 -0.06 2 6 -0.02 0.00 -0.05 0.01 -0.01 0.01 0.04 0.06 -0.02 3 6 -0.03 0.00 -0.05 0.01 0.01 0.01 0.04 -0.06 -0.02 4 6 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.07 0.02 -0.06 5 1 0.04 -0.11 0.27 -0.01 0.05 -0.08 -0.02 -0.22 0.26 6 1 0.35 -0.01 0.06 -0.11 0.00 -0.02 0.36 -0.02 0.03 7 1 0.04 0.12 0.29 -0.01 -0.05 -0.08 -0.02 0.22 0.26 8 1 0.38 0.01 0.07 -0.11 0.00 -0.02 0.36 0.02 0.03 9 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.03 0.09 10 1 -0.19 0.01 0.32 0.04 -0.02 -0.06 0.21 -0.03 -0.26 11 1 0.18 0.13 0.21 -0.03 -0.01 -0.05 -0.20 -0.22 -0.15 12 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.03 0.09 13 1 -0.21 0.00 0.33 0.04 0.02 -0.06 0.21 0.03 -0.26 14 1 0.19 -0.13 0.22 -0.03 0.01 -0.05 -0.20 0.22 -0.15 15 1 0.04 0.00 0.13 -0.05 -0.04 0.01 0.07 -0.02 -0.04 16 1 0.04 0.00 0.13 -0.05 0.04 0.01 0.07 0.02 -0.04 17 6 0.00 0.00 0.00 -0.09 0.03 -0.10 0.00 -0.01 0.00 18 1 -0.01 0.02 -0.01 -0.17 0.28 -0.27 -0.02 0.00 0.01 19 6 0.00 0.00 0.00 -0.09 -0.03 -0.10 0.00 0.01 0.00 20 1 -0.01 -0.02 -0.01 -0.17 -0.28 -0.27 -0.02 0.00 0.01 21 6 0.01 -0.01 0.01 0.26 -0.21 0.31 0.00 0.00 0.01 22 6 0.01 0.01 0.01 0.26 0.21 0.31 0.00 0.00 0.01 23 8 -0.01 0.00 -0.01 -0.21 0.00 -0.25 0.00 0.00 0.00 24 8 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 25 8 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1473.7849 1529.6220 1613.1775 Red. masses -- 2.6084 3.7566 9.7846 Frc consts -- 3.3380 5.1786 15.0022 IR Inten -- 20.9007 6.3490 0.3178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 -0.10 -0.09 0.00 -0.11 0.17 0.10 0.21 2 6 0.07 0.09 -0.03 0.12 0.00 0.27 -0.20 0.00 -0.44 3 6 -0.07 0.09 0.03 0.12 0.00 0.27 0.20 0.00 0.44 4 6 0.12 -0.07 0.10 -0.09 0.00 -0.11 -0.17 0.10 -0.21 5 1 0.04 0.09 0.20 -0.08 -0.31 0.13 -0.01 -0.04 -0.12 6 1 0.31 0.25 0.09 0.03 -0.20 -0.13 0.02 -0.11 0.06 7 1 -0.04 0.09 -0.20 -0.09 0.31 0.13 0.01 -0.04 0.12 8 1 -0.31 0.25 -0.09 0.03 0.20 -0.13 -0.02 -0.11 -0.06 9 6 0.00 -0.08 0.15 -0.02 0.00 -0.14 0.04 -0.10 0.27 10 1 0.12 0.25 -0.27 -0.11 0.20 -0.07 0.02 0.11 0.06 11 1 -0.11 0.10 -0.15 0.14 0.30 0.01 -0.08 0.05 -0.08 12 6 0.00 -0.08 -0.15 -0.02 0.00 -0.14 -0.04 -0.10 -0.27 13 1 -0.12 0.25 0.27 -0.11 -0.20 -0.07 -0.02 0.11 -0.06 14 1 0.11 0.10 0.15 0.14 -0.30 0.01 0.08 0.05 0.08 15 1 -0.08 0.07 0.04 -0.07 0.00 -0.17 -0.07 -0.01 -0.17 16 1 0.08 0.07 -0.04 -0.07 0.00 -0.17 0.07 -0.01 0.17 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 1716.7829 2104.7146 2182.6725 Red. masses -- 8.2749 13.1699 12.7818 Frc consts -- 14.3696 34.3731 35.8772 IR Inten -- 132.0387 507.0064 166.0786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 12 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 15 1 -0.03 -0.06 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.01 16 1 -0.03 0.06 0.03 0.00 -0.01 0.01 -0.01 0.01 0.01 17 6 -0.03 0.57 -0.01 0.03 -0.04 0.03 -0.04 -0.03 -0.05 18 1 0.26 0.18 0.26 -0.02 0.01 -0.02 -0.02 -0.08 -0.05 19 6 -0.03 -0.57 -0.01 -0.03 -0.04 -0.03 -0.04 0.03 -0.05 20 1 0.26 -0.18 0.26 0.02 0.01 0.02 -0.02 0.08 -0.05 21 6 0.00 0.04 -0.02 0.20 0.50 0.24 0.17 0.53 0.21 22 6 0.00 -0.04 -0.02 -0.20 0.50 -0.24 0.17 -0.53 0.21 23 8 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 24 8 0.01 0.00 0.01 -0.11 -0.34 -0.14 -0.10 -0.32 -0.13 25 8 0.01 0.00 0.01 0.11 -0.34 0.14 -0.10 0.32 -0.13 58 59 60 A A A Frequencies -- 2984.7823 2986.2345 3007.9972 Red. masses -- 1.0833 1.0836 1.0888 Frc consts -- 5.6863 5.6935 5.8044 IR Inten -- 0.0274 2.3830 5.0744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 0.00 0.03 0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 -0.02 0.04 0.00 -0.03 0.02 0.00 -0.01 5 1 0.31 -0.08 -0.08 0.52 -0.13 -0.13 -0.23 0.06 0.06 6 1 0.01 0.05 -0.14 0.02 0.09 -0.24 -0.01 -0.04 0.09 7 1 -0.31 -0.08 0.08 -0.52 -0.13 0.13 -0.23 -0.06 0.06 8 1 -0.01 0.05 0.14 -0.02 0.09 0.24 -0.01 0.04 0.09 9 6 0.05 0.00 -0.01 -0.03 0.00 0.01 -0.05 0.00 0.01 10 1 -0.20 -0.09 -0.15 0.12 0.05 0.09 0.19 0.09 0.15 11 1 -0.44 0.13 0.30 0.26 -0.08 -0.17 0.48 -0.15 -0.32 12 6 -0.05 0.00 0.01 0.03 0.00 -0.01 -0.05 0.00 0.01 13 1 0.20 -0.09 0.15 -0.12 0.05 -0.09 0.19 -0.09 0.15 14 1 0.44 0.13 -0.29 -0.26 -0.08 0.17 0.49 0.15 -0.32 15 1 -0.01 0.01 0.00 0.03 -0.03 -0.01 -0.01 0.01 0.00 16 1 0.01 0.01 0.00 -0.03 -0.03 0.01 -0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3008.9910 3083.7128 3086.0572 Red. masses -- 1.0885 1.0545 1.0527 Frc consts -- 5.8068 5.9081 5.9067 IR Inten -- 20.8990 5.3443 13.7234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.57 -0.15 -0.15 0.02 -0.01 -0.01 0.06 -0.01 -0.02 6 1 0.02 0.09 -0.23 -0.01 -0.02 0.05 -0.02 -0.05 0.14 7 1 0.57 0.15 -0.15 -0.02 0.00 0.01 0.07 0.01 -0.02 8 1 0.02 -0.09 -0.23 0.01 -0.01 -0.04 -0.03 0.05 0.15 9 6 -0.02 0.00 0.01 -0.02 -0.02 -0.04 -0.02 -0.01 -0.03 10 1 0.08 0.04 0.06 0.53 0.21 0.32 0.48 0.19 0.30 11 1 0.19 -0.06 -0.13 -0.27 0.07 0.16 -0.23 0.05 0.13 12 6 -0.02 0.00 0.01 0.02 -0.02 0.03 -0.02 0.02 -0.04 13 1 0.08 -0.04 0.06 -0.49 0.19 -0.30 0.52 -0.21 0.32 14 1 0.19 0.06 -0.13 0.26 0.06 -0.14 -0.25 -0.06 0.14 15 1 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3086.9605 3089.7608 3190.1162 Red. masses -- 1.0548 1.0542 1.0793 Frc consts -- 5.9223 5.9297 6.4715 IR Inten -- 2.3838 2.3806 187.2120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.01 4 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.00 0.00 0.00 5 1 0.28 -0.06 -0.10 0.25 -0.05 -0.09 0.02 -0.01 -0.01 6 1 -0.11 -0.20 0.59 -0.10 -0.21 0.59 0.00 0.00 -0.01 7 1 -0.28 -0.06 0.10 0.25 0.05 -0.09 -0.02 -0.01 0.01 8 1 0.11 -0.20 -0.59 -0.10 0.20 0.58 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.03 -0.01 -0.02 -0.12 -0.05 -0.07 0.01 0.00 0.01 11 1 0.02 0.00 -0.01 0.06 -0.01 -0.03 0.02 -0.01 -0.01 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.05 -0.02 0.03 -0.13 0.05 -0.08 -0.01 0.00 -0.01 14 1 -0.02 -0.01 0.01 0.06 0.01 -0.03 -0.02 -0.01 0.01 15 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.44 0.51 0.19 16 1 0.00 0.00 0.00 0.01 0.01 0.00 0.44 0.51 -0.19 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3197.2793 3246.1577 3255.0044 Red. masses -- 1.0805 1.0818 1.0942 Frc consts -- 6.5078 6.7165 6.8306 IR Inten -- 3.2340 56.8511 86.6800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.45 0.51 0.19 -0.01 0.01 0.00 0.00 -0.01 0.00 16 1 -0.44 -0.51 0.19 0.01 0.01 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.03 0.04 0.04 18 1 0.00 0.00 -0.01 0.31 0.45 0.45 -0.30 -0.45 -0.45 19 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.03 -0.04 0.04 20 1 0.00 0.00 -0.01 -0.30 0.45 -0.45 -0.31 0.45 -0.45 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 8 and mass 15.99491 Molecular mass: 180.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1569.142122516.389663064.54615 X 1.00000 0.00000 -0.00076 Y 0.00000 1.00000 0.00000 Z 0.00076 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05520 0.03442 0.02826 Rotational constants (GHZ): 1.15015 0.71719 0.58891 1 imaginary frequencies ignored. Zero-point vibrational energy 536787.6 (Joules/Mol) 128.29532 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.29 74.40 76.89 108.56 138.55 (Kelvin) 209.45 229.76 435.66 472.45 530.34 552.76 702.53 758.42 864.99 907.69 964.98 996.68 1007.14 1036.57 1047.80 1106.75 1223.29 1273.67 1279.83 1324.73 1344.05 1380.37 1442.56 1522.86 1529.03 1570.67 1586.96 1598.69 1610.54 1621.34 1641.18 1663.68 1718.23 1720.26 1755.80 1804.17 1806.53 1844.81 1879.33 1909.52 1951.99 1975.16 1976.21 1993.67 2063.01 2120.45 2200.78 2321.00 2470.06 3028.21 3140.38 4294.43 4296.52 4327.83 4329.26 4436.77 4440.14 4441.44 4445.47 4589.86 4600.17 4670.49 4683.22 Zero-point correction= 0.204452 (Hartree/Particle) Thermal correction to Energy= 0.216208 Thermal correction to Enthalpy= 0.217153 Thermal correction to Gibbs Free Energy= 0.164579 Sum of electronic and zero-point Energies= 0.197457 Sum of electronic and thermal Energies= 0.209214 Sum of electronic and thermal Enthalpies= 0.210158 Sum of electronic and thermal Free Energies= 0.157585 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.673 43.233 110.650 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.871 Vibrational 133.895 37.271 38.308 Vibration 1 0.594 1.983 5.527 Vibration 2 0.596 1.977 4.751 Vibration 3 0.596 1.976 4.686 Vibration 4 0.599 1.965 4.006 Vibration 5 0.603 1.952 3.528 Vibration 6 0.617 1.907 2.729 Vibration 7 0.622 1.892 2.553 Vibration 8 0.694 1.668 1.401 Vibration 9 0.712 1.619 1.268 Vibration 10 0.741 1.537 1.086 Vibration 11 0.753 1.504 1.023 Vibration 12 0.844 1.276 0.688 Vibration 13 0.882 1.190 0.594 Vibration 14 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.199069D-75 -75.700997 -174.307988 Total V=0 0.218784D+19 18.340016 42.229448 Vib (Bot) 0.168308D-89 -89.773895 -206.712033 Vib (Bot) 1 0.592216D+01 0.772480 1.778701 Vib (Bot) 2 0.399714D+01 0.601749 1.385579 Vib (Bot) 3 0.386683D+01 0.587356 1.352436 Vib (Bot) 4 0.273141D+01 0.436387 1.004818 Vib (Bot) 5 0.213275D+01 0.328940 0.757412 Vib (Bot) 6 0.139460D+01 0.144451 0.332611 Vib (Bot) 7 0.126611D+01 0.102470 0.235946 Vib (Bot) 8 0.627064D+00 -0.202688 -0.466706 Vib (Bot) 9 0.569577D+00 -0.244447 -0.562861 Vib (Bot) 10 0.494377D+00 -0.305941 -0.704456 Vib (Bot) 11 0.469234D+00 -0.328611 -0.756654 Vib (Bot) 12 0.340078D+00 -0.468422 -1.078581 Vib (Bot) 13 0.304208D+00 -0.516829 -1.190043 Vib (Bot) 14 0.248063D+00 -0.605438 -1.394072 Vib (V=0) 0.184977D+05 4.267118 9.825403 Vib (V=0) 1 0.644323D+01 0.809104 1.863030 Vib (V=0) 2 0.452829D+01 0.655934 1.510344 Vib (V=0) 3 0.439903D+01 0.643357 1.481383 Vib (V=0) 4 0.327680D+01 0.515449 1.186866 Vib (V=0) 5 0.269057D+01 0.429845 0.989755 Vib (V=0) 6 0.198153D+01 0.297000 0.683868 Vib (V=0) 7 0.186126D+01 0.269807 0.621252 Vib (V=0) 8 0.130200D+01 0.114612 0.263904 Vib (V=0) 9 0.125790D+01 0.099647 0.229447 Vib (V=0) 10 0.120314D+01 0.080317 0.184937 Vib (V=0) 11 0.118570D+01 0.073974 0.170331 Vib (V=0) 12 0.110469D+01 0.043241 0.099567 Vib (V=0) 13 0.108527D+01 0.035538 0.081830 Vib (V=0) 14 0.105815D+01 0.024549 0.056525 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949836D+08 7.977649 18.369215 Rotational 0.124523D+07 6.095250 14.034831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022115 -0.000049822 0.000001253 2 6 0.000007472 0.000001486 -0.000026429 3 6 -0.000004367 -0.000008456 0.000000996 4 6 -0.000013900 0.000052821 0.000000219 5 1 -0.000000597 0.000000194 -0.000000094 6 1 -0.000000537 -0.000000824 0.000000576 7 1 -0.000000212 -0.000000655 0.000000193 8 1 -0.000000896 0.000001283 0.000000428 9 6 -0.000007237 0.000008502 0.000014696 10 1 -0.000000663 -0.000000835 -0.000001585 11 1 -0.000003552 -0.000000688 0.000002661 12 6 0.000003069 -0.000013004 0.000001266 13 1 0.000000130 -0.000000678 0.000000461 14 1 0.000001877 0.000000556 -0.000000836 15 1 0.000002601 0.000002256 0.000000436 16 1 -0.000000925 0.000004634 0.000004356 17 6 -0.000006679 0.000049152 -0.000007392 18 1 -0.000001585 -0.000001614 -0.000001005 19 6 -0.000017359 -0.000023867 0.000020952 20 1 0.000001509 -0.000020623 -0.000000534 21 6 0.000020260 -0.000000680 -0.000018094 22 6 0.000002258 0.000003583 0.000007038 23 8 -0.000001710 -0.000002997 0.000000198 24 8 -0.000000954 0.000002762 0.000002644 25 8 -0.000000119 -0.000002483 -0.000002405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052821 RMS 0.000012919 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048632 RMS 0.000005824 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01149 0.00013 0.00157 0.00222 0.00334 Eigenvalues --- 0.00531 0.00754 0.00804 0.01034 0.01049 Eigenvalues --- 0.01275 0.01612 0.01919 0.02021 0.02621 Eigenvalues --- 0.02899 0.03089 0.03191 0.03342 0.03354 Eigenvalues --- 0.03402 0.03626 0.03809 0.03855 0.04058 Eigenvalues --- 0.04467 0.04695 0.05071 0.05279 0.05703 Eigenvalues --- 0.05879 0.06227 0.06233 0.07393 0.07716 Eigenvalues --- 0.08604 0.09225 0.09964 0.10675 0.11502 Eigenvalues --- 0.13213 0.14988 0.16380 0.21686 0.27076 Eigenvalues --- 0.28193 0.31481 0.31501 0.31749 0.31961 Eigenvalues --- 0.33233 0.33414 0.33811 0.34148 0.35042 Eigenvalues --- 0.35228 0.35974 0.36584 0.37488 0.38576 Eigenvalues --- 0.38827 0.43395 0.45822 0.46866 0.48137 Eigenvalues --- 0.59479 0.70590 1.18034 1.18859 Eigenvectors required to have negative eigenvalues: R7 R11 D23 D51 D5 1 0.54438 0.54429 0.15982 -0.15965 -0.15959 D41 A12 A18 D2 D40 1 0.15950 -0.15266 -0.15252 -0.14623 0.14613 Angle between quadratic step and forces= 86.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084206 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72245 0.00000 0.00000 -0.00002 -0.00002 2.72242 R2 2.99954 0.00005 0.00000 0.00029 0.00029 2.99983 R3 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12615 R4 2.11480 0.00000 0.00000 -0.00001 -0.00001 2.11479 R5 2.72400 -0.00001 0.00000 -0.00002 -0.00002 2.72398 R6 2.07033 0.00000 0.00000 0.00000 0.00000 2.07034 R7 5.04178 0.00000 0.00000 0.00015 0.00015 5.04193 R8 2.72250 -0.00001 0.00000 -0.00007 -0.00007 2.72242 R9 2.72392 0.00000 0.00000 0.00005 0.00005 2.72398 R10 2.07032 0.00000 0.00000 0.00002 0.00002 2.07034 R11 5.04273 0.00000 0.00000 -0.00080 -0.00080 5.04193 R12 2.12616 0.00000 0.00000 -0.00001 -0.00001 2.12615 R13 2.11481 0.00000 0.00000 -0.00002 -0.00002 2.11479 R14 2.11638 0.00000 0.00000 -0.00002 -0.00002 2.11636 R15 2.12626 0.00000 0.00000 0.00001 0.00001 2.12627 R16 2.99242 -0.00001 0.00000 -0.00012 -0.00012 2.99230 R17 2.11633 0.00000 0.00000 0.00003 0.00003 2.11636 R18 2.12627 0.00000 0.00000 0.00000 0.00000 2.12627 R19 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R20 2.56857 0.00004 0.00000 0.00007 0.00007 2.56864 R21 2.81986 0.00000 0.00000 -0.00001 -0.00001 2.81985 R22 2.05905 0.00002 0.00000 0.00003 0.00003 2.05908 R23 2.81980 0.00002 0.00000 0.00005 0.00005 2.81985 R24 2.66480 0.00000 0.00000 -0.00001 -0.00001 2.66479 R25 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 R26 2.66480 0.00000 0.00000 -0.00001 -0.00001 2.66479 R27 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 A1 1.95992 -0.00001 0.00000 -0.00006 -0.00006 1.95986 A2 1.93264 0.00000 0.00000 0.00009 0.00009 1.93273 A3 1.95714 0.00000 0.00000 0.00003 0.00003 1.95717 A4 1.81434 0.00000 0.00000 -0.00011 -0.00011 1.81423 A5 1.90860 0.00000 0.00000 0.00003 0.00003 1.90863 A6 1.88455 0.00000 0.00000 0.00001 0.00001 1.88456 A7 2.07633 0.00000 0.00000 -0.00006 -0.00006 2.07627 A8 2.11600 0.00000 0.00000 0.00001 0.00001 2.11601 A9 1.68561 0.00000 0.00000 -0.00054 -0.00054 1.68507 A10 2.09029 0.00000 0.00000 0.00004 0.00004 2.09034 A11 1.92200 0.00000 0.00000 0.00052 0.00052 1.92251 A12 1.07374 0.00000 0.00000 -0.00007 -0.00007 1.07367 A13 2.07619 0.00000 0.00000 0.00008 0.00008 2.07627 A14 2.11599 0.00000 0.00000 0.00002 0.00002 2.11601 A15 1.68471 0.00000 0.00000 0.00036 0.00036 1.68507 A16 2.09043 0.00000 0.00000 -0.00009 -0.00009 2.09034 A17 1.92288 0.00000 0.00000 -0.00037 -0.00037 1.92251 A18 1.07348 0.00000 0.00000 0.00019 0.00019 1.07367 A19 1.95989 -0.00001 0.00000 -0.00002 -0.00002 1.95986 A20 1.81432 0.00000 0.00000 -0.00008 -0.00008 1.81423 A21 1.90871 0.00001 0.00000 -0.00008 -0.00008 1.90863 A22 1.93271 0.00000 0.00000 0.00002 0.00002 1.93273 A23 1.95709 0.00000 0.00000 0.00008 0.00008 1.95717 A24 1.88449 0.00000 0.00000 0.00007 0.00007 1.88456 A25 1.95422 0.00000 0.00000 0.00011 0.00011 1.95433 A26 1.93123 0.00000 0.00000 -0.00013 -0.00013 1.93110 A27 1.96116 0.00001 0.00000 -0.00004 -0.00004 1.96112 A28 1.88484 0.00000 0.00000 0.00003 0.00003 1.88487 A29 1.90857 0.00000 0.00000 -0.00008 -0.00008 1.90849 A30 1.81759 0.00000 0.00000 0.00011 0.00011 1.81770 A31 1.96102 0.00000 0.00000 0.00010 0.00010 1.96112 A32 1.95448 0.00000 0.00000 -0.00015 -0.00015 1.95433 A33 1.93105 0.00000 0.00000 0.00005 0.00005 1.93110 A34 1.90840 0.00000 0.00000 0.00010 0.00010 1.90849 A35 1.81772 0.00000 0.00000 -0.00002 -0.00002 1.81770 A36 1.88494 0.00000 0.00000 -0.00007 -0.00007 1.88487 A37 1.38385 0.00000 0.00000 0.00014 0.00014 1.38399 A38 1.82092 0.00000 0.00000 0.00006 0.00006 1.82098 A39 1.61466 0.00000 0.00000 -0.00015 -0.00015 1.61451 A40 2.25980 0.00000 0.00000 -0.00005 -0.00005 2.25975 A41 2.13740 0.00000 0.00000 0.00004 0.00004 2.13744 A42 1.88230 0.00000 0.00000 0.00000 0.00000 1.88230 A43 1.82101 0.00000 0.00000 -0.00003 -0.00003 1.82098 A44 1.38399 0.00000 0.00000 0.00000 0.00000 1.38399 A45 1.61459 0.00000 0.00000 -0.00008 -0.00008 1.61451 A46 2.25960 0.00001 0.00000 0.00015 0.00015 2.25975 A47 1.88233 -0.00001 0.00000 -0.00003 -0.00003 1.88230 A48 2.13755 0.00000 0.00000 -0.00011 -0.00011 2.13744 A49 1.89221 0.00000 0.00000 0.00001 0.00001 1.89222 A50 2.35390 0.00000 0.00000 -0.00001 -0.00001 2.35389 A51 2.03707 0.00000 0.00000 0.00000 0.00000 2.03707 A52 1.89221 0.00000 0.00000 0.00001 0.00001 1.89222 A53 2.35389 0.00000 0.00000 0.00000 0.00000 2.35389 A54 2.03708 0.00000 0.00000 -0.00001 -0.00001 2.03707 A55 1.87568 0.00001 0.00000 0.00001 0.00001 1.87569 D1 -0.80042 0.00000 0.00000 0.00067 0.00067 -0.79975 D2 2.30503 0.00000 0.00000 0.00048 0.00048 2.30551 D3 1.24797 0.00000 0.00000 0.00091 0.00091 1.24888 D4 1.21917 0.00000 0.00000 0.00055 0.00055 1.21972 D5 -1.95857 0.00000 0.00000 0.00036 0.00036 -1.95821 D6 -3.01562 0.00000 0.00000 0.00079 0.00079 -3.01483 D7 -2.95777 0.00000 0.00000 0.00065 0.00065 -2.95712 D8 0.14768 0.00000 0.00000 0.00046 0.00046 0.14814 D9 -0.90937 0.00000 0.00000 0.00089 0.00089 -0.90849 D10 0.00154 0.00000 0.00000 -0.00155 -0.00155 0.00000 D11 2.09151 0.00000 0.00000 -0.00158 -0.00158 2.08993 D12 -2.18267 0.00000 0.00000 -0.00157 -0.00157 -2.18425 D13 -2.08838 0.00000 0.00000 -0.00156 -0.00156 -2.08994 D14 0.00159 0.00000 0.00000 -0.00159 -0.00159 0.00000 D15 2.01059 0.00000 0.00000 -0.00158 -0.00158 2.00900 D16 2.18577 0.00000 0.00000 -0.00153 -0.00153 2.18424 D17 -2.00745 0.00000 0.00000 -0.00156 -0.00156 -2.00901 D18 0.00155 0.00000 0.00000 -0.00155 -0.00155 0.00000 D19 2.95501 0.00000 0.00000 0.00126 0.00126 2.95626 D20 -1.22452 0.00000 0.00000 0.00128 0.00128 -1.22324 D21 0.79898 0.00000 0.00000 0.00131 0.00131 0.80028 D22 -0.15098 0.00000 0.00000 0.00145 0.00145 -0.14954 D23 1.95267 0.00000 0.00000 0.00147 0.00147 1.95414 D24 -2.30701 0.00000 0.00000 0.00150 0.00150 -2.30552 D25 1.03490 0.00000 0.00000 0.00161 0.00161 1.03651 D26 3.13855 0.00000 0.00000 0.00164 0.00164 3.14019 D27 -1.12113 0.00000 0.00000 0.00167 0.00167 -1.11947 D28 -1.13349 -0.00001 0.00000 -0.00010 -0.00010 -1.13359 D29 1.10522 0.00000 0.00000 0.00005 0.00005 1.10528 D30 -3.03834 0.00000 0.00000 -0.00004 -0.00004 -3.03838 D31 1.03342 -0.00001 0.00000 -0.00025 -0.00025 1.03317 D32 -3.01105 0.00000 0.00000 -0.00009 -0.00009 -3.01115 D33 -0.87143 0.00000 0.00000 -0.00019 -0.00019 -0.87162 D34 3.01873 -0.00001 0.00000 -0.00043 -0.00043 3.01829 D35 -1.02575 0.00000 0.00000 -0.00028 -0.00028 -1.02603 D36 1.11387 0.00000 0.00000 -0.00037 -0.00037 1.11350 D37 0.79910 0.00000 0.00000 0.00065 0.00065 0.79975 D38 -1.22048 0.00000 0.00000 0.00076 0.00076 -1.21972 D39 2.95652 0.00000 0.00000 0.00060 0.00060 2.95712 D40 -2.30588 0.00000 0.00000 0.00038 0.00038 -2.30550 D41 1.95773 0.00000 0.00000 0.00048 0.00048 1.95821 D42 -0.14846 0.00000 0.00000 0.00032 0.00032 -0.14814 D43 -1.24970 0.00000 0.00000 0.00083 0.00083 -1.24888 D44 3.01391 0.00000 0.00000 0.00093 0.00093 3.01484 D45 0.90772 0.00000 0.00000 0.00077 0.00077 0.90849 D46 -0.80154 0.00000 0.00000 0.00126 0.00126 -0.80028 D47 -2.95743 0.00000 0.00000 0.00117 0.00117 -2.95626 D48 1.22191 0.00000 0.00000 0.00133 0.00133 1.22324 D49 2.30398 0.00000 0.00000 0.00154 0.00154 2.30552 D50 0.14809 0.00000 0.00000 0.00145 0.00145 0.14954 D51 -1.95574 0.00000 0.00000 0.00160 0.00160 -1.95414 D52 1.11797 0.00000 0.00000 0.00150 0.00150 1.11947 D53 -1.03792 0.00000 0.00000 0.00141 0.00141 -1.03651 D54 3.14143 0.00000 0.00000 0.00157 0.00157 -3.14019 D55 -1.10536 0.00000 0.00000 0.00008 0.00008 -1.10528 D56 1.13354 0.00000 0.00000 0.00005 0.00005 1.13359 D57 3.03837 0.00000 0.00000 0.00001 0.00001 3.03838 D58 3.01121 0.00000 0.00000 -0.00006 -0.00006 3.01115 D59 -1.03308 0.00000 0.00000 -0.00009 -0.00009 -1.03317 D60 0.87175 0.00000 0.00000 -0.00012 -0.00012 0.87162 D61 1.02617 0.00000 0.00000 -0.00014 -0.00014 1.02603 D62 -3.01812 0.00000 0.00000 -0.00017 -0.00017 -3.01829 D63 -1.11329 0.00000 0.00000 -0.00021 -0.00021 -1.11350 D64 0.00211 0.00000 0.00000 -0.00212 -0.00212 0.00000 D65 2.18353 0.00000 0.00000 -0.00217 -0.00217 2.18136 D66 -2.08856 0.00000 0.00000 -0.00221 -0.00221 -2.09077 D67 -2.17920 0.00000 0.00000 -0.00217 -0.00217 -2.18137 D68 0.00222 0.00000 0.00000 -0.00222 -0.00222 0.00000 D69 2.01332 0.00000 0.00000 -0.00227 -0.00227 2.01105 D70 2.09299 0.00000 0.00000 -0.00222 -0.00222 2.09077 D71 -2.00878 0.00000 0.00000 -0.00228 -0.00228 -2.01106 D72 0.00232 0.00000 0.00000 -0.00232 -0.00232 0.00000 D73 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D74 -1.53281 0.00000 0.00000 -0.00010 -0.00010 -1.53291 D75 1.70102 0.00000 0.00000 -0.00020 -0.00020 1.70083 D76 1.53277 0.00000 0.00000 0.00014 0.00014 1.53291 D77 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D78 -3.04948 0.00000 0.00000 0.00003 0.00003 -3.04945 D79 -1.70088 0.00000 0.00000 0.00006 0.00006 -1.70083 D80 3.04941 0.00000 0.00000 0.00005 0.00005 3.04945 D81 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D82 -1.85381 0.00001 0.00000 0.00004 0.00004 -1.85377 D83 1.28590 0.00000 0.00000 -0.00006 -0.00006 1.28584 D84 3.05237 0.00000 0.00000 -0.00003 -0.00003 3.05234 D85 -0.09111 0.00000 0.00000 -0.00013 -0.00013 -0.09124 D86 -0.00503 0.00000 0.00000 0.00005 0.00005 -0.00497 D87 3.13468 0.00000 0.00000 -0.00005 -0.00005 3.13463 D88 1.85380 0.00000 0.00000 -0.00003 -0.00003 1.85377 D89 -1.28572 0.00000 0.00000 -0.00012 -0.00012 -1.28584 D90 0.00494 0.00000 0.00000 0.00004 0.00004 0.00497 D91 -3.13458 0.00000 0.00000 -0.00005 -0.00005 -3.13463 D92 -3.05227 0.00000 0.00000 -0.00007 -0.00007 -3.05234 D93 0.09140 0.00000 0.00000 -0.00016 -0.00016 0.09124 D94 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00801 D95 3.13195 0.00000 0.00000 0.00007 0.00007 3.13201 D96 0.00803 0.00000 0.00000 -0.00003 -0.00003 0.00801 D97 -3.13207 0.00000 0.00000 0.00005 0.00005 -3.13201 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 08 15:44:24 2016.