Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10588. 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 22-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Die ls Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Exo_TS_From_Exo _Product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=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=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.34326 0.72114 -0.66062 C 1.306 1.36703 0.0861 C 1.30534 -1.36734 0.08752 C 2.34295 -0.72269 -0.65986 H 3.13355 1.31533 -1.0548 H 3.13298 -1.31763 -1.05343 C -0.27049 0.69657 -0.94597 H -0.05624 1.18096 -1.8704 C -0.27063 -0.6972 -0.94555 H -0.05621 -1.18226 -1.86954 H 1.14978 -2.40735 -0.04618 H 1.15096 2.40697 -0.04865 C 1.02718 -0.76226 1.40612 H 0.091 -1.15264 1.88275 H 1.89488 -1.15138 1.99631 C 1.02781 0.76344 1.40538 H 0.0922 1.15508 1.88203 H 1.89614 1.1524 1.99476 O -2.14636 0.00041 0.13299 C -1.41155 -1.14305 -0.19659 O -1.94998 -2.20898 0.05284 C -1.41096 1.14343 -0.1971 O -1.94896 2.20935 0.053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.432 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4438 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0644 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.0 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.06 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4772 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4321 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.0 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.06 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4772 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0644 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0654 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3938 calculate D2E/DX2 analytically ! ! R14 R(7,22) 1.4357 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0654 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4358 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1207 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1192 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5257 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1207 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1192 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.3986 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.3987 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.22 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.7823 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.627 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.9584 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.6659 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.8254 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 114.696 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.5106 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 100.1046 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 119.1325 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.6581 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 118.8258 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 114.7023 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.5084 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 100.1043 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 119.1313 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 116.7813 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.9573 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 118.6294 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 97.8638 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5818 calculate D2E/DX2 analytically ! ! A21 A(2,7,22) 104.6341 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 117.0607 calculate D2E/DX2 analytically ! ! A23 A(8,7,22) 118.0881 calculate D2E/DX2 analytically ! ! A24 A(9,7,22) 108.1207 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5815 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 97.8647 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 104.636 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 117.0656 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.1056 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 118.0971 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 113.2189 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 100.5041 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 114.1478 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.5927 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4188 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.341 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 114.1488 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 113.2202 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 100.4975 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4209 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.3406 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.5946 calculate D2E/DX2 analytically ! ! A43 A(20,19,22) 109.6506 calculate D2E/DX2 analytically ! ! A44 A(9,20,19) 106.6512 calculate D2E/DX2 analytically ! ! A45 A(9,20,21) 136.7764 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 115.7397 calculate D2E/DX2 analytically ! ! A47 A(7,22,19) 106.643 calculate D2E/DX2 analytically ! ! A48 A(7,22,23) 136.823 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 115.7086 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -62.8278 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -167.5866 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 42.5645 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 125.9222 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 21.1633 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -128.6855 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0023 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.7369 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 170.7383 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0009 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -65.0132 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.4377 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,22) 173.1635 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 56.0475 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4984 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,22) -65.7757 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 177.8286 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.7205 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,22) 56.0054 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -41.4478 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -168.9238 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 76.6187 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 63.0537 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -64.4222 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.8797 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 168.8024 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 41.3264 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -73.1311 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 62.8304 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -125.9169 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 167.582 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -21.1652 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -42.5593 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 128.6935 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.4721 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 64.9847 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.1813 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.5306 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -56.0738 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 65.7601 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.6904 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -177.8528 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -56.0189 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 168.8883 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -76.6533 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 41.4174 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 64.394 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.8524 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -63.0769 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -41.3514 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 73.107 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -168.8223 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0212 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -110.1518 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 113.5035 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 110.1906 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0175 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -136.3271 calculate D2E/DX2 analytically ! ! D59 D(22,7,9,3) -113.4669 calculate D2E/DX2 analytically ! ! D60 D(22,7,9,10) 136.36 calculate D2E/DX2 analytically ! ! D61 D(22,7,9,20) 0.0153 calculate D2E/DX2 analytically ! ! D62 D(2,7,22,19) -122.22 calculate D2E/DX2 analytically ! ! D63 D(2,7,22,23) 69.1804 calculate D2E/DX2 analytically ! ! D64 D(8,7,22,19) 130.3442 calculate D2E/DX2 analytically ! ! D65 D(8,7,22,23) -38.2555 calculate D2E/DX2 analytically ! ! D66 D(9,7,22,19) -5.4817 calculate D2E/DX2 analytically ! ! D67 D(9,7,22,23) -174.0813 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,19) 122.1894 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,21) -69.2541 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,19) 5.4574 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,21) 174.0139 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,19) -130.3685 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,21) 38.188 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0209 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 128.9219 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -112.2604 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -128.8757 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0254 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.843 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 112.3101 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.7889 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0288 calculate D2E/DX2 analytically ! ! D83 D(22,19,20,9) -9.0436 calculate D2E/DX2 analytically ! ! D84 D(22,19,20,21) 179.6322 calculate D2E/DX2 analytically ! ! D85 D(20,19,22,7) 9.0522 calculate D2E/DX2 analytically ! ! D86 D(20,19,22,23) -179.5812 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343265 0.721137 -0.660623 2 6 0 1.305996 1.367027 0.086098 3 6 0 1.305341 -1.367340 0.087516 4 6 0 2.342951 -0.722693 -0.659865 5 1 0 3.133547 1.315333 -1.054796 6 1 0 3.132982 -1.317631 -1.053432 7 6 0 -0.270494 0.696566 -0.945970 8 1 0 -0.056240 1.180955 -1.870396 9 6 0 -0.270635 -0.697201 -0.945545 10 1 0 -0.056212 -1.182262 -1.869540 11 1 0 1.149784 -2.407351 -0.046184 12 1 0 1.150956 2.406968 -0.048648 13 6 0 1.027176 -0.762262 1.406119 14 1 0 0.090995 -1.152635 1.882751 15 1 0 1.894876 -1.151384 1.996310 16 6 0 1.027811 0.763436 1.405378 17 1 0 0.092195 1.155083 1.882030 18 1 0 1.896142 1.152404 1.994763 19 8 0 -2.146359 0.000405 0.132991 20 6 0 -1.411554 -1.143047 -0.196594 21 8 0 -1.949984 -2.208977 0.052836 22 6 0 -1.410955 1.143431 -0.197095 23 8 0 -1.948962 2.209346 0.053002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432024 0.000000 3 C 2.449232 2.734367 0.000000 4 C 1.443830 2.449217 1.432056 0.000000 5 H 1.064419 2.155053 3.441504 2.221387 0.000000 6 H 2.221379 3.441481 2.155112 1.064423 2.632964 7 C 2.629403 2.000000 2.794827 2.987683 3.461533 8 H 2.726281 2.391271 3.490147 3.293232 3.295148 9 C 2.987530 2.794832 2.000000 2.629276 3.956094 10 H 3.292703 3.489843 2.391265 2.725895 4.132354 11 H 3.404316 3.779924 1.060045 2.153677 4.337164 12 H 2.153634 1.060034 3.779918 3.404294 2.476826 13 C 2.864260 2.520727 1.477230 2.449718 3.848286 14 H 3.879754 3.324588 2.177981 3.423602 4.896649 15 H 3.281262 3.215289 2.009399 2.727602 4.114395 16 C 2.449606 1.477230 2.520712 2.864158 3.284992 17 H 3.423552 2.177982 3.324849 3.879842 4.230892 18 H 2.727084 2.009313 3.214926 3.280652 3.295076 19 O 4.615842 3.713302 3.713088 4.615777 5.569316 20 C 4.217721 3.710184 2.740902 3.806261 5.238138 21 O 5.246578 4.836353 3.362543 4.598508 6.284099 22 C 3.806226 2.740806 3.709884 4.217628 4.627926 23 O 4.598613 3.362343 4.835738 5.246480 5.278103 6 7 8 9 10 6 H 0.000000 7 C 3.956285 0.000000 8 H 4.132977 1.065411 0.000000 9 C 3.461384 1.393767 2.104468 0.000000 10 H 3.294741 2.104494 2.363217 1.065377 0.000000 11 H 2.476916 3.530029 4.202164 2.398135 2.505972 12 H 4.337125 2.398162 2.505832 3.530044 4.201842 13 C 3.285155 3.056869 3.960484 2.686795 3.475640 14 H 4.231085 3.398806 4.421926 2.887465 3.755294 15 H 3.295675 4.093990 4.919154 3.681064 4.330415 16 C 3.848159 2.686802 3.475656 3.057165 3.960547 17 H 4.896697 2.887795 3.755450 3.399674 4.422611 18 H 4.113677 3.681033 4.330365 4.094065 4.918861 19 O 5.569224 2.273250 3.126636 2.273375 3.126907 20 C 4.627900 2.290799 3.168513 1.435759 2.153425 21 O 5.277771 3.501497 4.333212 2.470313 2.887221 22 C 5.238082 1.435672 2.153276 2.290946 3.168793 23 O 6.284100 2.470567 2.887810 3.501699 4.333783 11 12 13 14 15 11 H 0.000000 12 H 4.814320 0.000000 13 C 2.197848 3.489368 0.000000 14 H 2.533009 4.186239 1.120716 0.000000 15 H 2.510856 4.170988 1.119216 1.807452 0.000000 16 C 3.489384 2.197852 1.525698 2.185598 2.183469 17 H 4.186579 2.532925 2.185610 2.307718 2.929592 18 H 4.170656 2.510928 2.183472 2.929899 2.303789 19 O 4.085823 4.086175 3.503404 3.065439 4.596755 20 C 2.860339 4.380748 2.942973 2.565428 3.967540 21 O 3.107687 5.561751 3.576009 2.937693 4.436050 22 C 4.380435 2.860411 3.485175 3.442896 4.583200 23 O 5.561111 3.107874 4.418006 4.337317 5.463153 16 17 18 19 20 16 C 0.000000 17 H 1.120697 0.000000 18 H 1.119227 1.807468 0.000000 19 O 3.503789 3.066520 4.597294 0.000000 20 C 3.485899 3.444320 4.583884 1.398588 0.000000 21 O 4.419488 4.339740 5.464673 2.219540 1.219971 22 C 2.942770 2.565610 3.967520 1.398672 2.286478 23 O 3.575018 2.936518 4.435356 2.219185 3.404357 21 22 23 21 O 0.000000 22 C 3.404652 0.000000 23 O 4.418323 1.219908 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328542 0.721110 -0.710807 2 6 0 1.307564 1.367007 0.058031 3 6 0 1.306900 -1.367359 0.059440 4 6 0 2.328224 -0.722720 -0.710055 5 1 0 3.110181 1.315298 -1.121862 6 1 0 3.109608 -1.317666 -1.120509 7 6 0 -0.290745 0.696579 -0.939934 8 1 0 -0.096394 1.180972 -1.868746 9 6 0 -0.290896 -0.697189 -0.939519 10 1 0 -0.096381 -1.182245 -1.867911 11 1 0 1.148492 -2.407367 -0.070896 12 1 0 1.149680 2.406952 -0.073343 13 6 0 1.057137 -0.762289 1.383720 14 1 0 0.131407 -1.152653 1.880352 15 1 0 1.937311 -1.151428 1.955130 16 6 0 1.057778 0.763409 1.382979 17 1 0 0.132624 1.155065 1.879625 18 1 0 1.938576 1.152360 1.953576 19 8 0 -2.143006 0.000434 0.179073 20 6 0 -1.415468 -1.143025 -0.166233 21 8 0 -1.948430 -2.208950 0.094698 22 6 0 -1.414847 1.143453 -0.166727 23 8 0 -1.947342 2.209373 0.094880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2666319 0.8758913 0.6600677 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2418096973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.266243375954E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.51D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.46D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.93D-06 Max=8.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.34D-07 Max=2.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=3.61D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.08D-09 Max=9.13D-08 NDo= 72 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58358 -1.46511 -1.44568 -1.37065 -1.24458 Alpha occ. eigenvalues -- -1.20319 -1.17562 -0.99141 -0.89107 -0.87939 Alpha occ. eigenvalues -- -0.83602 -0.81271 -0.68411 -0.66906 -0.66563 Alpha occ. eigenvalues -- -0.66198 -0.63059 -0.59653 -0.58070 -0.56928 Alpha occ. eigenvalues -- -0.55767 -0.54433 -0.54189 -0.53678 -0.52625 Alpha occ. eigenvalues -- -0.48671 -0.47647 -0.46372 -0.45187 -0.44312 Alpha occ. eigenvalues -- -0.43155 -0.42303 -0.36603 -0.36020 Alpha virt. eigenvalues -- -0.03042 -0.00886 0.01944 0.05536 0.06391 Alpha virt. eigenvalues -- 0.07855 0.10991 0.11013 0.11219 0.11834 Alpha virt. eigenvalues -- 0.11924 0.12535 0.13293 0.13597 0.13956 Alpha virt. eigenvalues -- 0.14693 0.15022 0.15290 0.15477 0.15788 Alpha virt. eigenvalues -- 0.15939 0.16288 0.16771 0.17321 0.18609 Alpha virt. eigenvalues -- 0.20008 0.22989 0.23398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157374 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.039418 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.039457 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157305 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854532 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854530 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 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 C 4.221693 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846906 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.221665 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846891 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863502 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863516 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.153381 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.885819 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.906229 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.153402 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.885803 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.906238 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.278163 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.667521 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264633 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.667471 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264551 Mulliken charges: 1 1 C -0.157374 2 C -0.039418 3 C -0.039457 4 C -0.157305 5 H 0.145468 6 H 0.145470 7 C -0.221693 8 H 0.153094 9 C -0.221665 10 H 0.153109 11 H 0.136498 12 H 0.136484 13 C -0.153381 14 H 0.114181 15 H 0.093771 16 C -0.153402 17 H 0.114197 18 H 0.093762 19 O -0.278163 20 C 0.332479 21 O -0.264633 22 C 0.332529 23 O -0.264551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011906 2 C 0.097066 3 C 0.097041 4 C -0.011835 7 C -0.068599 9 C -0.068556 13 C 0.054572 16 C 0.054557 19 O -0.278163 20 C 0.332479 21 O -0.264633 22 C 0.332529 23 O -0.264551 APT charges: 1 1 C -0.157374 2 C -0.039418 3 C -0.039457 4 C -0.157305 5 H 0.145468 6 H 0.145470 7 C -0.221693 8 H 0.153094 9 C -0.221665 10 H 0.153109 11 H 0.136498 12 H 0.136484 13 C -0.153381 14 H 0.114181 15 H 0.093771 16 C -0.153402 17 H 0.114197 18 H 0.093762 19 O -0.278163 20 C 0.332479 21 O -0.264633 22 C 0.332529 23 O -0.264551 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011906 2 C 0.097066 3 C 0.097041 4 C -0.011835 7 C -0.068599 9 C -0.068556 13 C 0.054572 16 C 0.054557 19 O -0.278163 20 C 0.332479 21 O -0.264633 22 C 0.332529 23 O -0.264551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1820 Y= 0.0003 Z= -1.0478 Tot= 6.2701 N-N= 4.722418096973D+02 E-N=-8.460806975623D+02 KE=-4.732310620446D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.061 0.008 107.424 -0.954 -0.008 44.109 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 -0.001494820 -0.097748574 0.015955637 2 6 -0.041654098 -0.046312688 -0.039328945 3 6 -0.041608680 0.046298652 -0.039405343 4 6 -0.001470449 0.097751986 0.015880468 5 1 0.014317045 0.007702420 -0.018330231 6 1 0.014308383 -0.007728623 -0.018318099 7 6 0.075908449 0.072395247 0.010301904 8 1 0.006230680 0.019496809 -0.024158103 9 6 0.075795252 -0.072340447 0.010462246 10 1 0.006225776 -0.019524837 -0.024155825 11 1 -0.002698244 -0.031913400 0.000392814 12 1 -0.002687976 0.031923662 0.000359305 13 6 0.004506746 0.003374785 0.015164532 14 1 -0.001125866 -0.000009150 -0.003009916 15 1 0.002142577 0.002942049 0.014459222 16 6 0.004517602 -0.003359880 0.015171950 17 1 -0.001135721 0.000007621 -0.003005075 18 1 0.002140468 -0.002931564 0.014468017 19 8 -0.030863769 -0.000044288 0.033671447 20 6 -0.041882578 -0.017448487 0.004674147 21 8 0.001211676 -0.005549826 0.007006359 22 6 -0.041897973 0.017323539 0.004780899 23 8 0.001215518 0.005694994 0.006962587 ------------------------------------------------------------------- Cartesian Forces: Max 0.097751986 RMS 0.030770120 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071530995 RMS 0.014089721 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04892 -0.00080 0.00221 0.00431 0.00933 Eigenvalues --- 0.01133 0.01295 0.01406 0.01883 0.02284 Eigenvalues --- 0.02301 0.02616 0.02872 0.03216 0.03469 Eigenvalues --- 0.03712 0.03713 0.04122 0.04287 0.04411 Eigenvalues --- 0.04478 0.04781 0.05033 0.05297 0.06607 Eigenvalues --- 0.06724 0.07335 0.07759 0.08147 0.08168 Eigenvalues --- 0.08948 0.10220 0.10332 0.10480 0.12364 Eigenvalues --- 0.13641 0.15326 0.17232 0.18487 0.28538 Eigenvalues --- 0.31074 0.32284 0.32355 0.33463 0.36085 Eigenvalues --- 0.38532 0.39496 0.39881 0.40675 0.41281 Eigenvalues --- 0.41463 0.42009 0.42758 0.43716 0.44060 Eigenvalues --- 0.46438 0.48062 0.48992 0.54534 0.60729 Eigenvalues --- 0.72982 1.19394 1.20623 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D34 1 0.56138 0.56134 -0.13467 0.13463 0.12603 D6 D33 D3 D64 D72 1 -0.12602 0.11942 -0.11940 0.11733 -0.11729 RFO step: Lambda0=3.814123049D-02 Lambda=-6.67811784D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.03106456 RMS(Int)= 0.00345080 Iteration 2 RMS(Cart)= 0.00531993 RMS(Int)= 0.00061351 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00061349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70613 0.01890 0.00000 -0.02159 -0.02150 2.68463 R2 2.72844 -0.07153 0.00000 -0.04909 -0.04899 2.67946 R3 2.01146 0.02172 0.00000 0.02222 0.02222 2.03368 R4 3.77945 -0.03753 0.00000 0.24448 0.24404 4.02350 R5 2.00317 0.03167 0.00000 0.02200 0.02200 2.02517 R6 2.79156 0.02080 0.00000 0.00034 0.00046 2.79202 R7 2.70619 0.01887 0.00000 -0.00652 -0.00650 2.69969 R8 3.77945 -0.03753 0.00000 -0.01323 -0.01277 3.76669 R9 2.00320 0.03166 0.00000 0.02743 0.02743 2.03063 R10 2.79156 0.02079 0.00000 0.01301 0.01278 2.80434 R11 2.01147 0.02171 0.00000 0.02149 0.02149 2.03296 R12 2.01334 0.03108 0.00000 0.01294 0.01294 2.02627 R13 2.63384 0.06227 0.00000 0.01978 0.02035 2.65419 R14 2.71303 0.05903 0.00000 0.02019 0.02062 2.73364 R15 2.01327 0.03109 0.00000 0.02206 0.02206 2.03533 R16 2.71319 0.05901 0.00000 0.03837 0.03827 2.75146 R17 2.11785 -0.00034 0.00000 -0.00015 -0.00015 2.11769 R18 2.11501 0.00826 0.00000 0.00694 0.00694 2.12195 R19 2.88315 -0.01103 0.00000 -0.00586 -0.00598 2.87717 R20 2.11781 -0.00033 0.00000 0.00024 0.00024 2.11805 R21 2.11503 0.00826 0.00000 0.00893 0.00893 2.12396 R22 2.64295 0.03206 0.00000 0.00648 0.00588 2.64883 R23 2.64311 0.03210 0.00000 0.01492 0.01467 2.65777 R24 2.30541 0.00575 0.00000 0.00041 0.00041 2.30582 R25 2.30529 0.00587 0.00000 0.00088 0.00088 2.30618 A1 2.03824 0.00719 0.00000 0.01140 0.01130 2.04953 A2 2.07043 0.00327 0.00000 0.01110 0.01101 2.08144 A3 2.16348 -0.01008 0.00000 -0.01871 -0.01884 2.14464 A4 1.72205 -0.00409 0.00000 -0.04691 -0.04623 1.67582 A5 2.07389 0.00647 0.00000 0.02360 0.02047 2.09437 A6 2.00182 -0.00246 0.00000 0.03674 0.03475 2.03657 A7 1.71933 -0.00549 0.00000 -0.04223 -0.04186 1.67747 A8 1.74715 0.01279 0.00000 -0.03092 -0.03037 1.71678 A9 2.07926 -0.00554 0.00000 0.00322 0.00014 2.07940 A10 1.72191 -0.00409 0.00000 0.00362 0.00385 1.72576 A11 2.07390 0.00646 0.00000 0.00454 0.00474 2.07864 A12 2.00193 -0.00246 0.00000 0.01119 0.01052 2.01246 A13 1.71930 -0.00549 0.00000 -0.00894 -0.00915 1.71015 A14 1.74715 0.01279 0.00000 0.01545 0.01562 1.76277 A15 2.07923 -0.00554 0.00000 -0.02070 -0.02043 2.05880 A16 2.03822 0.00721 0.00000 0.01038 0.01013 2.04835 A17 2.16346 -0.01008 0.00000 -0.01637 -0.01657 2.14689 A18 2.07047 0.00326 0.00000 0.01085 0.01073 2.08120 A19 1.70805 -0.00127 0.00000 -0.05088 -0.04927 1.65878 A20 1.91256 -0.00797 0.00000 -0.03558 -0.03592 1.87665 A21 1.82621 0.01115 0.00000 -0.02637 -0.02651 1.79970 A22 2.04309 0.00521 0.00000 0.04623 0.04349 2.08659 A23 2.06103 0.00248 0.00000 0.04108 0.03830 2.09933 A24 1.88706 -0.00871 0.00000 0.00147 0.00028 1.88734 A25 1.91256 -0.00798 0.00000 0.00570 0.00580 1.91836 A26 1.70806 -0.00126 0.00000 -0.00539 -0.00535 1.70272 A27 1.82624 0.01114 0.00000 -0.01318 -0.01370 1.81255 A28 2.04318 0.00520 0.00000 0.01765 0.01725 2.06043 A29 1.88680 -0.00867 0.00000 -0.01410 -0.01350 1.87330 A30 2.06118 0.00246 0.00000 0.00694 0.00680 2.06798 A31 1.97604 -0.00280 0.00000 -0.00947 -0.00912 1.96692 A32 1.75413 0.01183 0.00000 0.02340 0.02341 1.77754 A33 1.99225 -0.00504 0.00000 -0.00177 -0.00226 1.98999 A34 1.87785 -0.00186 0.00000 -0.00410 -0.00413 1.87372 A35 1.92717 0.00520 0.00000 0.00680 0.00685 1.93402 A36 1.92581 -0.00726 0.00000 -0.01470 -0.01453 1.91128 A37 1.99227 -0.00505 0.00000 -0.00165 -0.00172 1.99055 A38 1.97606 -0.00279 0.00000 -0.00682 -0.00693 1.96913 A39 1.75401 0.01183 0.00000 0.01885 0.01906 1.77307 A40 1.92721 0.00520 0.00000 0.00836 0.00843 1.93564 A41 1.92581 -0.00725 0.00000 -0.01415 -0.01417 1.91164 A42 1.87788 -0.00186 0.00000 -0.00511 -0.00510 1.87278 A43 1.91376 0.00112 0.00000 -0.00793 -0.00811 1.90565 A44 1.86142 0.00855 0.00000 0.01343 0.01334 1.87475 A45 2.38720 -0.00346 0.00000 -0.01086 -0.01105 2.37615 A46 2.02004 -0.00378 0.00000 0.00255 0.00241 2.02245 A47 1.86127 0.00855 0.00000 0.00873 0.00938 1.87065 A48 2.38801 -0.00358 0.00000 -0.00106 -0.00166 2.38635 A49 2.01950 -0.00367 0.00000 -0.00218 -0.00277 2.01673 D1 -1.09655 -0.00912 0.00000 -0.01221 -0.01187 -1.10842 D2 -2.92494 -0.00210 0.00000 0.05909 0.06018 -2.86476 D3 0.74289 0.00260 0.00000 -0.06125 -0.06208 0.68081 D4 2.19776 -0.01089 0.00000 -0.03651 -0.03647 2.16129 D5 0.36937 -0.00387 0.00000 0.03479 0.03558 0.40495 D6 -2.24599 0.00083 0.00000 -0.08555 -0.08668 -2.33267 D7 0.00004 0.00000 0.00000 0.02185 0.02166 0.02170 D8 -2.97992 -0.00328 0.00000 -0.01465 -0.01428 -2.99420 D9 2.97995 0.00328 0.00000 0.05064 0.05023 3.03018 D10 -0.00002 0.00000 0.00000 0.01415 0.01429 0.01427 D11 -1.13470 -0.00495 0.00000 0.00107 0.00083 -1.13387 D12 1.00248 -0.00281 0.00000 0.01355 0.01333 1.01581 D13 3.02227 -0.01075 0.00000 -0.01488 -0.01459 3.00768 D14 0.97821 -0.00074 0.00000 0.00194 0.00195 0.98016 D15 3.11539 0.00140 0.00000 0.01442 0.01445 3.12984 D16 -1.14800 -0.00655 0.00000 -0.01401 -0.01347 -1.16147 D17 3.10369 -0.00458 0.00000 -0.01629 -0.01668 3.08701 D18 -1.04232 -0.00244 0.00000 -0.00380 -0.00417 -1.04649 D19 0.97748 -0.01039 0.00000 -0.03223 -0.03210 0.94538 D20 -0.72340 0.00270 0.00000 0.07221 0.07256 -0.65085 D21 -2.94828 0.00233 0.00000 0.06799 0.06841 -2.87987 D22 1.33725 -0.00098 0.00000 0.06615 0.06656 1.40381 D23 1.10050 0.00395 0.00000 0.01367 0.01316 1.11366 D24 -1.12438 0.00358 0.00000 0.00945 0.00902 -1.11536 D25 -3.12204 0.00027 0.00000 0.00761 0.00717 -3.11487 D26 2.94616 0.00355 0.00000 -0.05514 -0.05505 2.89111 D27 0.72128 0.00318 0.00000 -0.05937 -0.05919 0.66209 D28 -1.27638 -0.00013 0.00000 -0.06120 -0.06104 -1.33742 D29 1.09660 0.00912 0.00000 0.04223 0.04249 1.13908 D30 -2.19766 0.01089 0.00000 0.07406 0.07438 -2.12329 D31 2.92486 0.00210 0.00000 0.03524 0.03546 2.96032 D32 -0.36940 0.00387 0.00000 0.06708 0.06735 -0.30205 D33 -0.74280 -0.00261 0.00000 0.01959 0.01950 -0.72330 D34 2.24612 -0.00083 0.00000 0.05143 0.05140 2.29752 D35 -1.00308 0.00282 0.00000 0.00364 0.00417 -0.99890 D36 1.13420 0.00494 0.00000 0.02307 0.02326 1.15746 D37 -3.02258 0.01073 0.00000 0.02420 0.02420 -2.99838 D38 -3.11595 -0.00138 0.00000 0.00033 0.00066 -3.11529 D39 -0.97867 0.00074 0.00000 0.01976 0.01974 -0.95893 D40 1.14773 0.00653 0.00000 0.02088 0.02069 1.16842 D41 1.04179 0.00246 0.00000 0.02045 0.02062 1.06241 D42 -3.10412 0.00458 0.00000 0.03988 0.03970 -3.06441 D43 -0.97771 0.01037 0.00000 0.04101 0.04065 -0.93707 D44 2.94766 -0.00232 0.00000 -0.01701 -0.01670 2.93096 D45 -1.33785 0.00098 0.00000 -0.01254 -0.01222 -1.35007 D46 0.72287 -0.00270 0.00000 -0.01655 -0.01623 0.70664 D47 1.12389 -0.00358 0.00000 -0.03259 -0.03278 1.09111 D48 3.12156 -0.00028 0.00000 -0.02812 -0.02830 3.09326 D49 -1.10090 -0.00396 0.00000 -0.03213 -0.03231 -1.13321 D50 -0.72172 -0.00318 0.00000 -0.02454 -0.02449 -0.74621 D51 1.27596 0.00013 0.00000 -0.02007 -0.02001 1.25595 D52 -2.94651 -0.00355 0.00000 -0.02408 -0.02402 -2.97052 D53 0.00037 -0.00001 0.00000 -0.01053 -0.00998 -0.00961 D54 -1.92251 0.00402 0.00000 -0.01760 -0.01716 -1.93968 D55 1.98101 0.00444 0.00000 -0.03062 -0.03025 1.95076 D56 1.92319 -0.00403 0.00000 -0.07235 -0.07304 1.85014 D57 0.00031 0.00000 0.00000 -0.07941 -0.08023 -0.07992 D58 -2.37936 0.00042 0.00000 -0.09243 -0.09331 -2.47267 D59 -1.98037 -0.00445 0.00000 0.03794 0.03831 -1.94207 D60 2.37993 -0.00042 0.00000 0.03088 0.03112 2.41105 D61 0.00027 0.00000 0.00000 0.01786 0.01804 0.01831 D62 -2.13314 0.01043 0.00000 0.04394 0.04367 -2.08947 D63 1.20743 0.00150 0.00000 0.00633 0.00612 1.21354 D64 2.27493 0.00372 0.00000 0.10462 0.10506 2.38000 D65 -0.66768 -0.00520 0.00000 0.06700 0.06752 -0.60017 D66 -0.09567 0.00285 0.00000 -0.00933 -0.00969 -0.10536 D67 -3.03829 -0.00607 0.00000 -0.04694 -0.04724 -3.08553 D68 2.13261 -0.01043 0.00000 -0.02563 -0.02546 2.10715 D69 -1.20871 -0.00149 0.00000 0.01043 0.01066 -1.19805 D70 0.09525 -0.00285 0.00000 -0.01916 -0.01945 0.07580 D71 3.03711 0.00609 0.00000 0.01690 0.01667 3.05378 D72 -2.27536 -0.00373 0.00000 -0.03758 -0.03780 -2.31316 D73 0.66651 0.00521 0.00000 -0.00152 -0.00169 0.66482 D74 0.00036 0.00000 0.00000 -0.03512 -0.03477 -0.03441 D75 2.25011 -0.00353 0.00000 -0.03859 -0.03842 2.21169 D76 -1.95931 -0.00713 0.00000 -0.04856 -0.04838 -2.00770 D77 -2.24930 0.00353 0.00000 -0.02651 -0.02627 -2.27558 D78 0.00044 0.00000 0.00000 -0.02998 -0.02992 -0.02948 D79 2.07420 -0.00360 0.00000 -0.03996 -0.03988 2.03432 D80 1.96018 0.00712 0.00000 -0.01646 -0.01632 1.94386 D81 -2.07326 0.00359 0.00000 -0.01993 -0.01997 -2.09322 D82 0.00050 0.00000 0.00000 -0.02990 -0.02993 -0.02943 D83 -0.15784 0.00416 0.00000 0.01399 0.01417 -0.14367 D84 3.13517 -0.00229 0.00000 -0.01124 -0.01149 3.12369 D85 0.15799 -0.00416 0.00000 -0.00349 -0.00334 0.15465 D86 -3.13428 0.00225 0.00000 0.02482 0.02492 -3.10937 Item Value Threshold Converged? Maximum Force 0.071531 0.000450 NO RMS Force 0.014090 0.000300 NO Maximum Displacement 0.150973 0.001800 NO RMS Displacement 0.031988 0.001200 NO Predicted change in Energy=-9.601696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360147 0.718952 -0.652088 2 6 0 1.373158 1.382096 0.125297 3 6 0 1.301522 -1.345606 0.076127 4 6 0 2.334765 -0.698630 -0.668703 5 1 0 3.153310 1.294316 -1.097066 6 1 0 3.111913 -1.293488 -1.115377 7 6 0 -0.297931 0.689490 -0.997649 8 1 0 -0.027165 1.205710 -1.897615 9 6 0 -0.273266 -0.714562 -0.970223 10 1 0 -0.052273 -1.235298 -1.886754 11 1 0 1.150281 -2.402079 -0.049075 12 1 0 1.186037 2.426671 -0.024166 13 6 0 1.013059 -0.754244 1.406285 14 1 0 0.066375 -1.148105 1.858486 15 1 0 1.866539 -1.145256 2.022370 16 6 0 1.028611 0.768105 1.424234 17 1 0 0.077454 1.172670 1.857674 18 1 0 1.871815 1.127585 2.074655 19 8 0 -2.151853 -0.010889 0.162089 20 6 0 -1.415046 -1.153100 -0.180297 21 8 0 -1.925083 -2.222782 0.110389 22 6 0 -1.428346 1.135414 -0.212850 23 8 0 -1.951400 2.202339 0.065364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420647 0.000000 3 C 2.431746 2.729086 0.000000 4 C 1.417907 2.425809 1.428615 0.000000 5 H 1.076176 2.161208 3.431426 2.196666 0.000000 6 H 2.197659 3.423637 2.167928 1.075794 2.588199 7 C 2.680608 2.129143 2.802296 2.994356 3.505247 8 H 2.736335 2.466615 3.488593 3.273446 3.280877 9 C 3.015135 2.882161 1.993244 2.625451 3.974053 10 H 3.341147 3.595964 2.387013 2.733058 4.159124 11 H 3.401211 3.794742 1.074562 2.165336 4.332868 12 H 2.165439 1.071676 3.775378 3.391536 2.510678 13 C 2.867378 2.516853 1.483995 2.460808 3.878664 14 H 3.879469 3.333698 2.177475 3.425537 4.922385 15 H 3.297218 3.198409 2.036478 2.767776 4.163913 16 C 2.467087 1.477476 2.521834 2.870146 3.338892 17 H 3.422785 2.173439 3.318730 3.870374 4.266869 18 H 2.800103 2.028159 3.230483 3.327972 3.424885 19 O 4.642596 3.790444 3.703331 4.614428 5.606584 20 C 4.240195 3.780832 2.735426 3.808696 5.263096 21 O 5.253415 4.886078 3.343889 4.590896 6.294283 22 C 3.836542 2.832599 3.700156 4.211001 4.668904 23 O 4.615692 3.424773 4.813474 5.227397 5.313550 6 7 8 9 10 6 H 0.000000 7 C 3.946276 0.000000 8 H 4.087994 1.072257 0.000000 9 C 3.437392 1.404536 2.146641 0.000000 10 H 3.257373 2.134400 2.441162 1.077048 0.000000 11 H 2.492784 3.543291 4.221329 2.392220 2.486880 12 H 4.328894 2.483471 2.544095 3.590534 4.290998 13 C 3.324869 3.095475 3.979854 2.702591 3.494345 14 H 4.259143 3.415697 4.433677 2.881824 3.748133 15 H 3.379110 4.143880 4.947670 3.704035 4.355593 16 C 3.878136 2.762501 3.512953 3.102677 4.018031 17 H 4.912118 2.920145 3.756891 3.417843 4.453749 18 H 4.192342 3.786658 4.403539 4.155256 4.997808 19 O 5.566346 2.296204 3.199499 2.303557 3.178863 20 C 4.624655 2.304593 3.231003 1.456008 2.185383 21 O 5.266633 3.515210 4.403263 2.484139 2.910519 22 C 5.227626 1.446582 2.192415 2.308730 3.211824 23 O 6.265149 2.480458 2.923907 3.520921 4.385749 11 12 13 14 15 11 H 0.000000 12 H 4.828947 0.000000 13 C 2.202786 3.492039 0.000000 14 H 2.527072 4.192499 1.120635 0.000000 15 H 2.526562 4.172536 1.122889 1.807611 0.000000 16 C 3.497930 2.207598 1.522534 2.187769 2.172750 17 H 4.191119 2.518491 2.189087 2.320802 2.932700 18 H 4.182029 2.561829 2.173812 2.912921 2.273448 19 O 4.082459 4.137379 3.480987 3.015221 4.571095 20 C 2.856233 4.427728 2.927802 2.520172 3.952291 21 O 3.084711 5.595944 3.531095 2.859489 4.380997 22 C 4.380640 2.921977 3.486096 3.426235 4.588457 23 O 5.552854 3.146721 4.396301 4.302578 5.441776 16 17 18 19 20 16 C 0.000000 17 H 1.120822 0.000000 18 H 1.123951 1.807995 0.000000 19 O 3.509301 3.040663 4.598254 0.000000 20 C 3.498143 3.433670 4.592362 1.401699 0.000000 21 O 4.404078 4.311873 5.431366 2.224087 1.220186 22 C 2.975163 2.560448 4.015446 1.406433 2.288785 23 O 3.575474 2.896350 4.450766 2.224391 3.406905 21 22 23 21 O 0.000000 22 C 3.410089 0.000000 23 O 4.425428 1.220375 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361243 0.679693 -0.689850 2 6 0 1.397318 1.358186 0.103077 3 6 0 1.276696 -1.367690 0.048641 4 6 0 2.310526 -0.737172 -0.709372 5 1 0 3.158055 1.242085 -1.144779 6 1 0 3.070581 -1.344527 -1.168468 7 6 0 -0.301590 0.698100 -0.997489 8 1 0 -0.034564 1.211755 -1.900035 9 6 0 -0.301406 -0.706235 -0.973657 10 1 0 -0.102739 -1.228448 -1.894449 11 1 0 1.105003 -2.421001 -0.076826 12 1 0 1.226617 2.406284 -0.041289 13 6 0 1.017716 -0.774728 1.384144 14 1 0 0.070738 -1.152952 1.848906 15 1 0 1.872821 -1.182340 1.987075 16 6 0 1.060478 0.747057 1.405381 17 1 0 0.122902 1.167259 1.853290 18 1 0 1.919091 1.089911 2.044523 19 8 0 -2.150927 0.027630 0.186984 20 6 0 -1.439411 -1.126545 -0.168523 21 8 0 -1.964122 -2.187785 0.126948 22 6 0 -1.412645 1.161923 -0.195602 23 8 0 -1.912708 2.237210 0.092513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553329 0.8675449 0.6582975 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8822467426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Exo_TS_From_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000255 0.001894 0.007455 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.361224814632E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9992 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 0.001349354 -0.062641591 0.013988457 2 6 -0.035014984 -0.031921301 -0.032555814 3 6 -0.035155665 0.033135524 -0.031585316 4 6 0.002926742 0.061752347 0.015298125 5 1 0.007215090 0.005272845 -0.014995791 6 1 0.007228556 -0.005174714 -0.015050633 7 6 0.053383991 0.047553494 0.008768276 8 1 0.005023613 0.014402637 -0.014342996 9 6 0.054508193 -0.047921229 0.009592555 10 1 0.003985989 -0.014186366 -0.014496320 11 1 -0.000582600 -0.021035372 0.001138753 12 1 -0.001172235 0.021472671 0.000940254 13 6 0.005771752 0.000096881 0.010367977 14 1 -0.001144583 0.000361148 -0.002624166 15 1 0.000208822 0.001896107 0.010532314 16 6 0.005266361 -0.000665017 0.010608280 17 1 -0.001141276 -0.000253428 -0.002732969 18 1 -0.000225594 -0.002150285 0.010578900 19 8 -0.016672786 0.000162389 0.025429372 20 6 -0.029667486 -0.009455872 0.000400892 21 8 0.001810702 -0.003476081 0.005323882 22 6 -0.029717549 0.009068401 0.000145067 23 8 0.001815593 0.003706813 0.005270903 ------------------------------------------------------------------- Cartesian Forces: Max 0.062641591 RMS 0.021272246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044966735 RMS 0.009378344 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04929 0.00078 0.00227 0.00432 0.00934 Eigenvalues --- 0.01133 0.01295 0.01392 0.01881 0.02282 Eigenvalues --- 0.02320 0.02616 0.02870 0.03215 0.03480 Eigenvalues --- 0.03710 0.03716 0.04120 0.04292 0.04397 Eigenvalues --- 0.04473 0.04773 0.05013 0.05295 0.06592 Eigenvalues --- 0.06722 0.07332 0.07754 0.08140 0.08167 Eigenvalues --- 0.08937 0.10216 0.10321 0.10469 0.12356 Eigenvalues --- 0.13632 0.15313 0.17219 0.18470 0.28566 Eigenvalues --- 0.31069 0.32284 0.32356 0.33461 0.36182 Eigenvalues --- 0.38538 0.39494 0.39878 0.40672 0.41318 Eigenvalues --- 0.41459 0.42008 0.42765 0.43694 0.44055 Eigenvalues --- 0.46446 0.48057 0.48990 0.54523 0.60729 Eigenvalues --- 0.72925 1.19394 1.20621 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D6 1 0.56911 0.55033 -0.13673 0.13468 -0.13020 D34 D3 D33 D64 D72 1 0.12900 -0.12184 0.12131 0.12068 -0.11866 RFO step: Lambda0=2.584299872D-02 Lambda=-3.89055891D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.04425533 RMS(Int)= 0.00189972 Iteration 2 RMS(Cart)= 0.00195449 RMS(Int)= 0.00069325 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00069325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68463 0.01251 0.00000 -0.02385 -0.02393 2.66070 R2 2.67946 -0.04497 0.00000 -0.04543 -0.04553 2.63393 R3 2.03368 0.01434 0.00000 0.02589 0.02589 2.05957 R4 4.02350 -0.03112 0.00000 0.13375 0.13387 4.15737 R5 2.02517 0.02100 0.00000 0.03112 0.03112 2.05629 R6 2.79202 0.01396 0.00000 0.00839 0.00834 2.80037 R7 2.69969 0.01222 0.00000 -0.02701 -0.02703 2.67266 R8 3.76669 -0.03017 0.00000 0.17145 0.17141 3.93809 R9 2.03063 0.02063 0.00000 0.02939 0.02939 2.06002 R10 2.80434 0.01373 0.00000 0.00525 0.00526 2.80961 R11 2.03296 0.01433 0.00000 0.02595 0.02595 2.05890 R12 2.02627 0.02024 0.00000 0.01995 0.01995 2.04622 R13 2.65419 0.04072 0.00000 0.01810 0.01934 2.67353 R14 2.73364 0.03763 0.00000 0.03520 0.03547 2.76911 R15 2.03533 0.02001 0.00000 0.01795 0.01795 2.05328 R16 2.75146 0.03783 0.00000 0.03306 0.03344 2.78490 R17 2.11769 -0.00022 0.00000 0.00115 0.00115 2.11885 R18 2.12195 0.00528 0.00000 0.00807 0.00807 2.13002 R19 2.87717 -0.00646 0.00000 -0.00409 -0.00413 2.87304 R20 2.11805 -0.00018 0.00000 0.00130 0.00130 2.11935 R21 2.12396 0.00526 0.00000 0.00765 0.00765 2.13161 R22 2.64883 0.01947 0.00000 0.00896 0.00810 2.65692 R23 2.65777 0.01954 0.00000 0.00863 0.00770 2.66547 R24 2.30582 0.00356 0.00000 0.00086 0.00086 2.30668 R25 2.30618 0.00366 0.00000 0.00097 0.00097 2.30715 A1 2.04953 0.00415 0.00000 0.01133 0.01049 2.06003 A2 2.08144 0.00223 0.00000 0.01665 0.01595 2.09739 A3 2.14464 -0.00601 0.00000 -0.01965 -0.02043 2.12421 A4 1.67582 -0.00280 0.00000 -0.02933 -0.02850 1.64732 A5 2.09437 0.00417 0.00000 0.01434 0.01307 2.10743 A6 2.03657 -0.00116 0.00000 0.03481 0.03383 2.07040 A7 1.67747 -0.00332 0.00000 -0.03324 -0.03361 1.64386 A8 1.71678 0.00846 0.00000 -0.01043 -0.01024 1.70655 A9 2.07940 -0.00385 0.00000 -0.01950 -0.02043 2.05897 A10 1.72576 -0.00285 0.00000 -0.03502 -0.03410 1.69166 A11 2.07864 0.00397 0.00000 0.01863 0.01695 2.09559 A12 2.01246 -0.00105 0.00000 0.03973 0.03862 2.05108 A13 1.71015 -0.00309 0.00000 -0.03413 -0.03434 1.67580 A14 1.76277 0.00828 0.00000 -0.01545 -0.01520 1.74757 A15 2.05880 -0.00404 0.00000 -0.01271 -0.01411 2.04469 A16 2.04835 0.00430 0.00000 0.01045 0.00970 2.05804 A17 2.14689 -0.00607 0.00000 -0.01959 -0.02037 2.12653 A18 2.08120 0.00213 0.00000 0.01690 0.01618 2.09738 A19 1.65878 -0.00116 0.00000 -0.04447 -0.04322 1.61555 A20 1.87665 -0.00447 0.00000 -0.01327 -0.01325 1.86339 A21 1.79970 0.00659 0.00000 -0.04020 -0.04108 1.75862 A22 2.08659 0.00381 0.00000 0.04868 0.04689 2.13347 A23 2.09933 0.00189 0.00000 0.02851 0.02543 2.12476 A24 1.88734 -0.00602 0.00000 -0.01026 -0.01062 1.87672 A25 1.91836 -0.00486 0.00000 -0.02260 -0.02268 1.89568 A26 1.70272 -0.00095 0.00000 -0.04454 -0.04296 1.65976 A27 1.81255 0.00669 0.00000 -0.04034 -0.04129 1.77125 A28 2.06043 0.00388 0.00000 0.05439 0.05234 2.11277 A29 1.87330 -0.00595 0.00000 -0.00603 -0.00674 1.86656 A30 2.06798 0.00173 0.00000 0.03443 0.03124 2.09922 A31 1.96692 -0.00226 0.00000 -0.01296 -0.01267 1.95425 A32 1.77754 0.00880 0.00000 0.03480 0.03511 1.81265 A33 1.98999 -0.00350 0.00000 -0.00387 -0.00470 1.98530 A34 1.87372 -0.00138 0.00000 -0.00758 -0.00763 1.86608 A35 1.93402 0.00314 0.00000 0.00601 0.00624 1.94027 A36 1.91128 -0.00456 0.00000 -0.01531 -0.01521 1.89607 A37 1.99055 -0.00362 0.00000 -0.00326 -0.00416 1.98639 A38 1.96913 -0.00235 0.00000 -0.01550 -0.01514 1.95399 A39 1.77307 0.00898 0.00000 0.03744 0.03776 1.81083 A40 1.93564 0.00335 0.00000 0.00707 0.00731 1.94295 A41 1.91164 -0.00472 0.00000 -0.01680 -0.01671 1.89493 A42 1.87278 -0.00141 0.00000 -0.00777 -0.00780 1.86498 A43 1.90565 0.00042 0.00000 -0.01174 -0.01200 1.89365 A44 1.87475 0.00612 0.00000 0.01541 0.01594 1.89069 A45 2.37615 -0.00282 0.00000 -0.00985 -0.01098 2.36518 A46 2.02245 -0.00243 0.00000 0.00257 0.00149 2.02394 A47 1.87065 0.00617 0.00000 0.01742 0.01780 1.88845 A48 2.38635 -0.00290 0.00000 -0.01167 -0.01272 2.37363 A49 2.01673 -0.00243 0.00000 0.00221 0.00121 2.01794 D1 -1.10842 -0.00586 0.00000 -0.03876 -0.03853 -1.14695 D2 -2.86476 -0.00116 0.00000 0.01499 0.01583 -2.84893 D3 0.68081 0.00203 0.00000 -0.05880 -0.05920 0.62161 D4 2.16129 -0.00856 0.00000 -0.10732 -0.10767 2.05361 D5 0.40495 -0.00386 0.00000 -0.05356 -0.05331 0.35164 D6 -2.33267 -0.00067 0.00000 -0.12735 -0.12834 -2.46101 D7 0.02170 0.00000 0.00000 -0.00304 -0.00302 0.01868 D8 -2.99420 -0.00352 0.00000 -0.07640 -0.07539 -3.06959 D9 3.03018 0.00349 0.00000 0.07118 0.07017 3.10034 D10 0.01427 -0.00003 0.00000 -0.00219 -0.00221 0.01207 D11 -1.13387 -0.00402 0.00000 -0.01984 -0.01978 -1.15365 D12 1.01581 -0.00175 0.00000 0.00994 0.00928 1.02509 D13 3.00768 -0.00731 0.00000 -0.02493 -0.02478 2.98291 D14 0.98016 -0.00091 0.00000 -0.01694 -0.01648 0.96369 D15 3.12984 0.00136 0.00000 0.01284 0.01259 -3.14076 D16 -1.16147 -0.00420 0.00000 -0.02203 -0.02147 -1.18294 D17 3.08701 -0.00388 0.00000 -0.04708 -0.04659 3.04043 D18 -1.04649 -0.00161 0.00000 -0.01730 -0.01752 -1.06402 D19 0.94538 -0.00716 0.00000 -0.05217 -0.05158 0.89380 D20 -0.65085 0.00107 0.00000 0.06248 0.06233 -0.58852 D21 -2.87987 0.00164 0.00000 0.06920 0.06900 -2.81087 D22 1.40381 -0.00074 0.00000 0.06388 0.06369 1.46750 D23 1.11366 0.00215 0.00000 0.03187 0.03180 1.14545 D24 -1.11536 0.00272 0.00000 0.03859 0.03847 -1.07690 D25 -3.11487 0.00034 0.00000 0.03327 0.03315 -3.08171 D26 2.89111 0.00230 0.00000 -0.01868 -0.01826 2.87285 D27 0.66209 0.00287 0.00000 -0.01195 -0.01159 0.65050 D28 -1.33742 0.00049 0.00000 -0.01728 -0.01690 -1.35432 D29 1.13908 0.00554 0.00000 0.03648 0.03614 1.17522 D30 -2.12329 0.00830 0.00000 0.10426 0.10452 -2.01876 D31 2.96032 0.00133 0.00000 -0.01979 -0.02077 2.93955 D32 -0.30205 0.00409 0.00000 0.04799 0.04761 -0.25444 D33 -0.72330 -0.00210 0.00000 0.06102 0.06157 -0.66172 D34 2.29752 0.00067 0.00000 0.12880 0.12996 2.42748 D35 -0.99890 0.00152 0.00000 -0.00997 -0.00934 -1.00825 D36 1.15746 0.00349 0.00000 0.01952 0.01954 1.17700 D37 -2.99838 0.00707 0.00000 0.02745 0.02707 -2.97131 D38 -3.11529 -0.00105 0.00000 -0.01122 -0.01098 -3.12626 D39 -0.95893 0.00092 0.00000 0.01827 0.01791 -0.94102 D40 1.16842 0.00449 0.00000 0.02620 0.02544 1.19386 D41 1.06241 0.00187 0.00000 0.01704 0.01739 1.07980 D42 -3.06441 0.00384 0.00000 0.04653 0.04627 -3.01814 D43 -0.93707 0.00742 0.00000 0.05446 0.05380 -0.88326 D44 2.93096 -0.00174 0.00000 -0.06984 -0.06979 2.86118 D45 -1.35007 0.00060 0.00000 -0.06476 -0.06469 -1.41476 D46 0.70664 -0.00110 0.00000 -0.06345 -0.06343 0.64322 D47 1.09111 -0.00261 0.00000 -0.03418 -0.03401 1.05710 D48 3.09326 -0.00027 0.00000 -0.02910 -0.02892 3.06435 D49 -1.13321 -0.00196 0.00000 -0.02779 -0.02765 -1.16086 D50 -0.74621 -0.00253 0.00000 0.01995 0.01963 -0.72658 D51 1.25595 -0.00020 0.00000 0.02503 0.02472 1.28067 D52 -2.97052 -0.00189 0.00000 0.02634 0.02599 -2.94454 D53 -0.00961 0.00014 0.00000 0.00057 0.00050 -0.00911 D54 -1.93968 0.00250 0.00000 0.04142 0.04223 -1.89745 D55 1.95076 0.00251 0.00000 -0.06072 -0.06094 1.88982 D56 1.85014 -0.00248 0.00000 -0.03999 -0.04070 1.80945 D57 -0.07992 -0.00013 0.00000 0.00085 0.00103 -0.07889 D58 -2.47267 -0.00012 0.00000 -0.10129 -0.10214 -2.57481 D59 -1.94207 -0.00256 0.00000 0.05773 0.05783 -1.88424 D60 2.41105 -0.00020 0.00000 0.09858 0.09956 2.51061 D61 0.01831 -0.00019 0.00000 -0.00356 -0.00361 0.01469 D62 -2.08947 0.00706 0.00000 0.05617 0.05550 -2.03397 D63 1.21354 -0.00007 0.00000 -0.01239 -0.01298 1.20056 D64 2.38000 0.00340 0.00000 0.12598 0.12645 2.50644 D65 -0.60017 -0.00373 0.00000 0.05742 0.05796 -0.54221 D66 -0.10536 0.00266 0.00000 0.01867 0.01896 -0.08640 D67 -3.08553 -0.00447 0.00000 -0.04989 -0.04952 -3.13505 D68 2.10715 -0.00748 0.00000 -0.06062 -0.05997 2.04718 D69 -1.19805 -0.00020 0.00000 0.00753 0.00808 -1.18997 D70 0.07580 -0.00257 0.00000 -0.01344 -0.01357 0.06223 D71 3.05378 0.00471 0.00000 0.05471 0.05449 3.10827 D72 -2.31316 -0.00362 0.00000 -0.12601 -0.12654 -2.43970 D73 0.66482 0.00366 0.00000 -0.05786 -0.05849 0.60633 D74 -0.03441 0.00007 0.00000 0.00203 0.00200 -0.03241 D75 2.21169 -0.00331 0.00000 -0.01597 -0.01604 2.19565 D76 -2.00770 -0.00596 0.00000 -0.03173 -0.03160 -2.03930 D77 -2.27558 0.00339 0.00000 0.01792 0.01794 -2.25763 D78 -0.02948 0.00001 0.00000 -0.00008 -0.00009 -0.02957 D79 2.03432 -0.00264 0.00000 -0.01584 -0.01565 2.01867 D80 1.94386 0.00602 0.00000 0.03311 0.03296 1.97683 D81 -2.09322 0.00264 0.00000 0.01511 0.01493 -2.07830 D82 -0.02943 -0.00001 0.00000 -0.00065 -0.00064 -0.03006 D83 -0.14367 0.00400 0.00000 0.02648 0.02660 -0.11707 D84 3.12369 -0.00135 0.00000 -0.02425 -0.02473 3.09896 D85 0.15465 -0.00398 0.00000 -0.02829 -0.02850 0.12615 D86 -3.10937 0.00116 0.00000 0.02186 0.02236 -3.08701 Item Value Threshold Converged? Maximum Force 0.044967 0.000450 NO RMS Force 0.009378 0.000300 NO Maximum Displacement 0.168997 0.001800 NO RMS Displacement 0.044077 0.001200 NO Predicted change in Energy=-6.474281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362197 0.705889 -0.650746 2 6 0 1.409245 1.373353 0.142220 3 6 0 1.348210 -1.343378 0.098397 4 6 0 2.341116 -0.687681 -0.666112 5 1 0 3.123078 1.273220 -1.186495 6 1 0 3.089792 -1.267964 -1.204462 7 6 0 -0.308774 0.695124 -1.052913 8 1 0 0.007871 1.262381 -1.919192 9 6 0 -0.289727 -0.719313 -1.028791 10 1 0 -0.022079 -1.291392 -1.912915 11 1 0 1.175847 -2.411916 -0.031489 12 1 0 1.200201 2.430206 -0.010806 13 6 0 0.997051 -0.754922 1.417837 14 1 0 0.027023 -1.156533 1.811469 15 1 0 1.809306 -1.127927 2.104565 16 6 0 1.008326 0.765312 1.432781 17 1 0 0.033782 1.176713 1.805342 18 1 0 1.805697 1.111611 2.151574 19 8 0 -2.127761 -0.006743 0.222461 20 6 0 -1.412968 -1.149564 -0.177309 21 8 0 -1.883208 -2.221834 0.167765 22 6 0 -1.421399 1.135987 -0.207359 23 8 0 -1.900204 2.208679 0.125282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407984 0.000000 3 C 2.406008 2.717769 0.000000 4 C 1.393814 2.402009 1.414310 0.000000 5 H 1.089877 2.170883 3.412871 2.174258 0.000000 6 H 2.175337 3.407982 2.176289 1.089524 2.541465 7 C 2.701100 2.199983 2.868205 3.013915 3.482764 8 H 2.731573 2.495112 3.557689 3.288919 3.200231 9 C 3.034274 2.938881 2.083950 2.655912 3.955034 10 H 3.356631 3.656929 2.434290 2.739283 4.122733 11 H 3.392876 3.796433 1.090116 2.175680 4.325040 12 H 2.175553 1.088143 3.778064 3.384130 2.533441 13 C 2.876913 2.515285 1.486780 2.480701 3.926309 14 H 3.870936 3.331253 2.171419 3.422463 4.947428 15 H 3.355638 3.204254 2.069720 2.855397 4.280488 16 C 2.485475 1.481890 2.518467 2.879735 3.404521 17 H 3.416951 2.167150 3.315454 3.861067 4.301645 18 H 2.885706 2.064749 3.232925 3.385777 3.592258 19 O 4.629261 3.797567 3.726172 4.606963 5.585229 20 C 4.233051 3.798960 2.781669 3.813845 5.240616 21 O 5.221589 4.875066 3.349412 4.570984 6.253985 22 C 3.833689 2.862009 3.729808 4.206274 4.650786 23 O 4.585702 3.413284 4.813525 5.196538 5.275340 6 7 8 9 10 6 H 0.000000 7 C 3.927713 0.000000 8 H 4.051138 1.082813 0.000000 9 C 3.428268 1.414771 2.192827 0.000000 10 H 3.191582 2.183585 2.553956 1.086547 0.000000 11 H 2.519460 3.591811 4.292790 2.451005 2.496070 12 H 4.321091 2.524580 2.535232 3.629828 4.354570 13 C 3.393999 3.148400 4.022904 2.764608 3.524250 14 H 4.299861 3.427255 4.446273 2.891119 3.727148 15 H 3.550903 4.216568 5.014914 3.793524 4.418239 16 C 3.927055 2.813957 3.533230 3.154107 4.060228 17 H 4.937059 2.918714 3.725609 3.425183 4.463193 18 H 4.309786 3.861760 4.452645 4.225850 5.063128 19 O 5.554246 2.329788 3.279982 2.334901 3.262523 20 C 4.619947 2.321379 3.297032 1.473706 2.228680 21 O 5.246295 3.532357 4.480104 2.495697 2.942577 22 C 5.208074 1.465352 2.233643 2.323267 3.280120 23 O 6.225377 2.492317 2.952305 3.535344 4.464538 11 12 13 14 15 11 H 0.000000 12 H 4.842227 0.000000 13 C 2.208651 3.496761 0.000000 14 H 2.508440 4.190672 1.121245 0.000000 15 H 2.571502 4.184031 1.127158 1.806448 0.000000 16 C 3.502417 2.211930 1.520349 2.190855 2.162687 17 H 4.190049 2.496031 2.193003 2.333264 2.924617 18 H 4.192579 2.604075 2.162458 2.902384 2.240034 19 O 4.094286 4.131400 3.428287 2.913771 4.505537 20 C 2.883879 4.435215 2.916921 2.455374 3.948477 21 O 3.071425 5.583975 3.465603 2.735985 4.310741 22 C 4.400480 2.930260 3.473572 3.380715 4.572499 23 O 5.553068 3.111287 4.341396 4.228721 5.367584 16 17 18 19 20 16 C 0.000000 17 H 1.121511 0.000000 18 H 1.128002 1.806599 0.000000 19 O 3.449056 2.928882 4.521536 0.000000 20 C 3.481639 3.381650 4.571260 1.405983 0.000000 21 O 4.345604 4.231623 5.353072 2.229221 1.220641 22 C 2.954830 2.483983 3.997413 1.410505 2.285764 23 O 3.500344 2.761857 4.363842 2.229197 3.406869 21 22 23 21 O 0.000000 22 C 3.410124 0.000000 23 O 4.430750 1.220890 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361629 0.671586 -0.661750 2 6 0 1.417731 1.351661 0.131329 3 6 0 1.314813 -1.363680 0.080373 4 6 0 2.319050 -0.721448 -0.680758 5 1 0 3.132108 1.228463 -1.194743 6 1 0 3.059603 -1.311849 -1.219342 7 6 0 -0.308491 0.703123 -1.068456 8 1 0 0.018377 1.267637 -1.932728 9 6 0 -0.311336 -0.711497 -1.047962 10 1 0 -0.051028 -1.285376 -1.933110 11 1 0 1.126190 -2.429091 -0.052568 12 1 0 1.225302 2.412007 -0.019314 13 6 0 0.970505 -0.773251 1.400737 14 1 0 -0.006290 -1.160832 1.791688 15 1 0 1.775712 -1.160519 2.087868 16 6 0 1.005235 0.746584 1.419634 17 1 0 0.036520 1.172039 1.791610 18 1 0 1.806617 1.078680 2.140666 19 8 0 -2.140306 0.026181 0.202022 20 6 0 -1.442561 -1.126521 -0.199496 21 8 0 -1.929904 -2.192277 0.142008 22 6 0 -1.415633 1.158957 -0.223645 23 8 0 -1.878386 2.238064 0.110961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2397765 0.8682952 0.6633347 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1373797789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Exo_TS_From_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000154 0.004926 -0.000663 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.429132792701E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003495721 -0.015809972 0.012138867 2 6 -0.021609134 -0.015152018 -0.021752225 3 6 -0.017889683 0.014254801 -0.018751348 4 6 0.003170139 0.015206694 0.012673025 5 1 -0.000186976 0.002536655 -0.009622546 6 1 -0.000144583 -0.002295389 -0.009729489 7 6 0.026331483 0.012614229 0.005347440 8 1 0.002651627 0.007708723 -0.004134204 9 6 0.023837070 -0.012198071 0.002964227 10 1 0.002655004 -0.007609702 -0.003947155 11 1 0.000953451 -0.008919208 0.001372829 12 1 0.001565502 0.009539288 0.001845523 13 6 0.005338726 -0.001576031 0.004820525 14 1 -0.000830457 0.000676201 -0.001706461 15 1 -0.001519287 0.000586939 0.005155277 16 6 0.005559341 0.001522386 0.005587421 17 1 -0.000904186 -0.000743001 -0.001823226 18 1 -0.001796661 -0.000576443 0.005101990 19 8 -0.003404531 0.000304842 0.014140913 20 6 -0.015090104 -0.003926647 -0.002416238 21 8 0.001523943 -0.001302949 0.002555804 22 6 -0.015301957 0.003809636 -0.002335587 23 8 0.001595551 0.001349039 0.002514638 ------------------------------------------------------------------- Cartesian Forces: Max 0.026331483 RMS 0.009268413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017162754 RMS 0.003790478 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05953 0.00071 0.00226 0.00431 0.00946 Eigenvalues --- 0.01132 0.01294 0.01383 0.01879 0.02276 Eigenvalues --- 0.02417 0.02610 0.02862 0.03213 0.03609 Eigenvalues --- 0.03703 0.03719 0.04117 0.04324 0.04402 Eigenvalues --- 0.04460 0.04752 0.04950 0.05281 0.06536 Eigenvalues --- 0.06704 0.07321 0.07796 0.08164 0.08236 Eigenvalues --- 0.08926 0.10157 0.10354 0.10373 0.12319 Eigenvalues --- 0.13591 0.15254 0.17139 0.18415 0.28650 Eigenvalues --- 0.31058 0.32284 0.32359 0.33457 0.36352 Eigenvalues --- 0.38535 0.39481 0.39867 0.40651 0.41312 Eigenvalues --- 0.41449 0.42003 0.42827 0.43613 0.44042 Eigenvalues --- 0.46441 0.48038 0.48981 0.54474 0.60720 Eigenvalues --- 0.72795 1.19393 1.20613 Eigenvectors required to have negative eigenvalues: R8 R4 D34 D6 D60 1 -0.57588 -0.53396 -0.14019 0.13851 -0.13525 D58 D72 D64 D33 D3 1 0.13509 0.12800 -0.12625 -0.12368 0.12164 RFO step: Lambda0=5.600811552D-03 Lambda=-1.44107919D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05077755 RMS(Int)= 0.00280403 Iteration 2 RMS(Cart)= 0.00265355 RMS(Int)= 0.00086358 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00086355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66070 0.00231 0.00000 -0.02277 -0.02235 2.63835 R2 2.63393 -0.01013 0.00000 0.01107 0.01204 2.64597 R3 2.05957 0.00592 0.00000 0.01563 0.01563 2.07520 R4 4.15737 -0.01716 0.00000 -0.03393 -0.03388 4.12349 R5 2.05629 0.00870 0.00000 0.02491 0.02491 2.08120 R6 2.80037 0.00649 0.00000 0.01290 0.01269 2.81305 R7 2.67266 0.00182 0.00000 -0.03483 -0.03433 2.63833 R8 3.93809 -0.01473 0.00000 0.15352 0.15305 4.09114 R9 2.06002 0.00843 0.00000 0.02004 0.02004 2.08006 R10 2.80961 0.00624 0.00000 0.00364 0.00364 2.81324 R11 2.05890 0.00593 0.00000 0.01616 0.01616 2.07506 R12 2.04622 0.00812 0.00000 0.01778 0.01778 2.06400 R13 2.67353 0.01300 0.00000 -0.00704 -0.00721 2.66632 R14 2.76911 0.01597 0.00000 0.03465 0.03452 2.80363 R15 2.05328 0.00787 0.00000 0.01044 0.01044 2.06371 R16 2.78490 0.01593 0.00000 0.02335 0.02380 2.80870 R17 2.11885 -0.00012 0.00000 0.00253 0.00253 2.12138 R18 2.13002 0.00185 0.00000 0.00125 0.00125 2.13127 R19 2.87304 -0.00079 0.00000 0.00311 0.00284 2.87588 R20 2.11935 -0.00009 0.00000 0.00277 0.00277 2.12211 R21 2.13161 0.00180 0.00000 -0.00074 -0.00074 2.13088 R22 2.65692 0.00696 0.00000 0.00635 0.00611 2.66304 R23 2.66547 0.00678 0.00000 -0.00045 -0.00108 2.66439 R24 2.30668 0.00128 0.00000 -0.00017 -0.00017 2.30651 R25 2.30715 0.00124 0.00000 -0.00036 -0.00036 2.30679 A1 2.06003 0.00104 0.00000 0.00200 0.00125 2.06128 A2 2.09739 0.00078 0.00000 0.01588 0.01212 2.10951 A3 2.12421 -0.00165 0.00000 -0.01074 -0.01435 2.10986 A4 1.64732 -0.00164 0.00000 -0.02260 -0.02251 1.62481 A5 2.10743 0.00131 0.00000 0.00492 0.00496 2.11239 A6 2.07040 -0.00015 0.00000 0.01940 0.01937 2.08977 A7 1.64386 -0.00051 0.00000 0.00830 0.00817 1.65204 A8 1.70655 0.00364 0.00000 0.01858 0.01914 1.72569 A9 2.05897 -0.00160 0.00000 -0.02553 -0.02559 2.03338 A10 1.69166 -0.00194 0.00000 -0.05426 -0.05356 1.63810 A11 2.09559 0.00123 0.00000 0.01236 0.01109 2.10669 A12 2.05108 0.00008 0.00000 0.03408 0.03338 2.08446 A13 1.67580 -0.00042 0.00000 -0.00576 -0.00584 1.66997 A14 1.74757 0.00331 0.00000 -0.01069 -0.01015 1.73742 A15 2.04469 -0.00168 0.00000 -0.01447 -0.01542 2.02926 A16 2.05804 0.00108 0.00000 0.00205 0.00151 2.05955 A17 2.12653 -0.00167 0.00000 -0.01215 -0.01570 2.11083 A18 2.09738 0.00075 0.00000 0.01630 0.01263 2.11002 A19 1.61555 -0.00131 0.00000 -0.04553 -0.04556 1.57000 A20 1.86339 -0.00050 0.00000 0.01469 0.01449 1.87788 A21 1.75862 0.00183 0.00000 -0.02596 -0.02628 1.73234 A22 2.13347 0.00223 0.00000 0.04875 0.04842 2.18189 A23 2.12476 0.00024 0.00000 -0.00811 -0.00996 2.11480 A24 1.87672 -0.00233 0.00000 -0.00732 -0.00696 1.86976 A25 1.89568 -0.00118 0.00000 -0.02318 -0.02347 1.87221 A26 1.65976 -0.00115 0.00000 -0.06048 -0.05888 1.60088 A27 1.77125 0.00197 0.00000 -0.02797 -0.02795 1.74330 A28 2.11277 0.00237 0.00000 0.06505 0.06309 2.17586 A29 1.86656 -0.00233 0.00000 0.00032 -0.00070 1.86586 A30 2.09922 0.00033 0.00000 0.00912 0.00511 2.10434 A31 1.95425 -0.00123 0.00000 -0.01662 -0.01692 1.93733 A32 1.81265 0.00443 0.00000 0.03969 0.03983 1.85248 A33 1.98530 -0.00144 0.00000 -0.00271 -0.00279 1.98250 A34 1.86608 -0.00076 0.00000 -0.00795 -0.00778 1.85830 A35 1.94027 0.00061 0.00000 -0.00879 -0.00898 1.93129 A36 1.89607 -0.00137 0.00000 -0.00019 -0.00055 1.89552 A37 1.98639 -0.00150 0.00000 -0.00350 -0.00392 1.98247 A38 1.95399 -0.00139 0.00000 -0.02247 -0.02236 1.93163 A39 1.81083 0.00465 0.00000 0.04761 0.04752 1.85835 A40 1.94295 0.00078 0.00000 -0.00753 -0.00794 1.93501 A41 1.89493 -0.00152 0.00000 -0.00238 -0.00259 1.89234 A42 1.86498 -0.00077 0.00000 -0.00752 -0.00728 1.85769 A43 1.89365 -0.00068 0.00000 -0.00871 -0.00942 1.88424 A44 1.89069 0.00289 0.00000 0.01132 0.01112 1.90181 A45 2.36518 -0.00166 0.00000 -0.00971 -0.01075 2.35443 A46 2.02394 -0.00093 0.00000 0.00393 0.00290 2.02684 A47 1.88845 0.00291 0.00000 0.01391 0.01286 1.90130 A48 2.37363 -0.00172 0.00000 -0.01650 -0.01709 2.35655 A49 2.01794 -0.00091 0.00000 0.00788 0.00732 2.02526 D1 -1.14695 -0.00193 0.00000 -0.03853 -0.03869 -1.18564 D2 -2.84893 -0.00053 0.00000 -0.03525 -0.03522 -2.88415 D3 0.62161 0.00131 0.00000 -0.02636 -0.02609 0.59552 D4 2.05361 -0.00519 0.00000 -0.17289 -0.17359 1.88002 D5 0.35164 -0.00379 0.00000 -0.16961 -0.17013 0.18151 D6 -2.46101 -0.00195 0.00000 -0.16072 -0.16100 -2.62201 D7 0.01868 -0.00010 0.00000 -0.01590 -0.01593 0.00275 D8 -3.06959 -0.00355 0.00000 -0.15027 -0.14876 3.06484 D9 3.10034 0.00331 0.00000 0.12159 0.11995 -3.06289 D10 0.01207 -0.00014 0.00000 -0.01278 -0.01288 -0.00081 D11 -1.15365 -0.00195 0.00000 -0.02286 -0.02252 -1.17616 D12 1.02509 -0.00021 0.00000 0.01540 0.01513 1.04022 D13 2.98291 -0.00218 0.00000 0.00175 0.00146 2.98437 D14 0.96369 -0.00091 0.00000 -0.01976 -0.01943 0.94426 D15 -3.14076 0.00083 0.00000 0.01850 0.01822 -3.12254 D16 -1.18294 -0.00115 0.00000 0.00485 0.00455 -1.17839 D17 3.04043 -0.00207 0.00000 -0.04125 -0.04075 2.99968 D18 -1.06402 -0.00033 0.00000 -0.00299 -0.00311 -1.06712 D19 0.89380 -0.00231 0.00000 -0.01664 -0.01677 0.87703 D20 -0.58852 -0.00039 0.00000 0.02737 0.02699 -0.56152 D21 -2.81087 0.00099 0.00000 0.06011 0.05958 -2.75129 D22 1.46750 -0.00007 0.00000 0.05262 0.05242 1.51992 D23 1.14545 -0.00023 0.00000 0.01625 0.01653 1.16198 D24 -1.07690 0.00115 0.00000 0.04898 0.04911 -1.02778 D25 -3.08171 0.00009 0.00000 0.04149 0.04195 -3.03976 D26 2.87285 0.00085 0.00000 0.03054 0.03039 2.90325 D27 0.65050 0.00224 0.00000 0.06327 0.06298 0.71348 D28 -1.35432 0.00117 0.00000 0.05578 0.05582 -1.29850 D29 1.17522 0.00156 0.00000 0.01790 0.01737 1.19260 D30 -2.01876 0.00487 0.00000 0.14903 0.14923 -1.86953 D31 2.93955 0.00016 0.00000 -0.01926 -0.02008 2.91947 D32 -0.25444 0.00347 0.00000 0.11187 0.11178 -0.14266 D33 -0.66172 -0.00118 0.00000 0.05225 0.05259 -0.60914 D34 2.42748 0.00213 0.00000 0.18339 0.18444 2.61192 D35 -1.00825 0.00003 0.00000 -0.01576 -0.01602 -1.02427 D36 1.17700 0.00171 0.00000 0.01972 0.01967 1.19666 D37 -2.97131 0.00217 0.00000 0.00476 0.00445 -2.96686 D38 -3.12626 -0.00076 0.00000 -0.01655 -0.01682 3.14010 D39 -0.94102 0.00092 0.00000 0.01892 0.01886 -0.92215 D40 1.19386 0.00138 0.00000 0.00397 0.00365 1.19751 D41 1.07980 0.00038 0.00000 0.00234 0.00277 1.08257 D42 -3.01814 0.00206 0.00000 0.03782 0.03846 -2.97968 D43 -0.88326 0.00252 0.00000 0.02286 0.02325 -0.86002 D44 2.86118 -0.00116 0.00000 -0.07914 -0.07908 2.78210 D45 -1.41476 -0.00014 0.00000 -0.07388 -0.07404 -1.48880 D46 0.64322 0.00025 0.00000 -0.05054 -0.05053 0.59269 D47 1.05710 -0.00083 0.00000 -0.02003 -0.01986 1.03723 D48 3.06435 0.00019 0.00000 -0.01477 -0.01483 3.04952 D49 -1.16086 0.00059 0.00000 0.00857 0.00869 -1.15217 D50 -0.72658 -0.00171 0.00000 -0.00307 -0.00321 -0.72978 D51 1.28067 -0.00069 0.00000 0.00219 0.00183 1.28250 D52 -2.94454 -0.00029 0.00000 0.02553 0.02535 -2.91919 D53 -0.00911 0.00006 0.00000 -0.00009 -0.00053 -0.00965 D54 -1.89745 0.00111 0.00000 0.05934 0.06091 -1.83653 D55 1.88982 0.00072 0.00000 -0.04200 -0.04241 1.84741 D56 1.80945 -0.00093 0.00000 -0.02443 -0.02532 1.78413 D57 -0.07889 0.00012 0.00000 0.03501 0.03613 -0.04276 D58 -2.57481 -0.00027 0.00000 -0.06634 -0.06719 -2.64200 D59 -1.88424 -0.00083 0.00000 0.02597 0.02592 -1.85831 D60 2.51061 0.00023 0.00000 0.08540 0.08737 2.59798 D61 0.01469 -0.00017 0.00000 -0.01594 -0.01595 -0.00126 D62 -2.03397 0.00258 0.00000 0.04958 0.05017 -1.98380 D63 1.20056 -0.00157 0.00000 -0.02887 -0.02837 1.17219 D64 2.50644 0.00290 0.00000 0.12442 0.12436 2.63080 D65 -0.54221 -0.00125 0.00000 0.04598 0.04581 -0.49639 D66 -0.08640 0.00203 0.00000 0.05254 0.05317 -0.03322 D67 -3.13505 -0.00212 0.00000 -0.02590 -0.02537 3.12277 D68 2.04718 -0.00315 0.00000 -0.06402 -0.06425 1.98293 D69 -1.18997 0.00116 0.00000 0.01479 0.01424 -1.17573 D70 0.06223 -0.00185 0.00000 -0.02673 -0.02686 0.03537 D71 3.10827 0.00246 0.00000 0.05209 0.05163 -3.12328 D72 -2.43970 -0.00316 0.00000 -0.15199 -0.15094 -2.59064 D73 0.60633 0.00115 0.00000 -0.07317 -0.07244 0.53389 D74 -0.03241 0.00016 0.00000 0.01399 0.01363 -0.01878 D75 2.19565 -0.00232 0.00000 -0.02629 -0.02647 2.16918 D76 -2.03930 -0.00374 0.00000 -0.04129 -0.04141 -2.08071 D77 -2.25763 0.00252 0.00000 0.04646 0.04622 -2.21141 D78 -0.02957 0.00003 0.00000 0.00619 0.00612 -0.02344 D79 2.01867 -0.00138 0.00000 -0.00882 -0.00882 2.00985 D80 1.97683 0.00392 0.00000 0.06137 0.06113 2.03796 D81 -2.07830 0.00144 0.00000 0.02109 0.02104 -2.05726 D82 -0.03006 0.00002 0.00000 0.00609 0.00609 -0.02397 D83 -0.11707 0.00312 0.00000 0.06071 0.06088 -0.05618 D84 3.09896 -0.00014 0.00000 0.00027 -0.00009 3.09887 D85 0.12615 -0.00318 0.00000 -0.07047 -0.07076 0.05538 D86 -3.08701 -0.00009 0.00000 -0.01163 -0.01053 -3.09753 Item Value Threshold Converged? Maximum Force 0.017163 0.000450 NO RMS Force 0.003790 0.000300 NO Maximum Displacement 0.239078 0.001800 NO RMS Displacement 0.050648 0.001200 NO Predicted change in Energy=-6.401774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340526 0.702926 -0.652463 2 6 0 1.402495 1.359015 0.146847 3 6 0 1.395625 -1.354321 0.135157 4 6 0 2.338553 -0.697249 -0.657536 5 1 0 3.011494 1.268093 -1.313010 6 1 0 3.006961 -1.260377 -1.322281 7 6 0 -0.278294 0.699205 -1.078291 8 1 0 0.079047 1.321170 -1.901948 9 6 0 -0.282646 -0.711732 -1.072092 10 1 0 0.036734 -1.337586 -1.908108 11 1 0 1.211646 -2.432593 0.012411 12 1 0 1.194456 2.432251 0.013435 13 6 0 0.999843 -0.763073 1.442835 14 1 0 0.008831 -1.165981 1.783069 15 1 0 1.764046 -1.119072 2.191992 16 6 0 0.989981 0.758745 1.445095 17 1 0 -0.012841 1.151798 1.762788 18 1 0 1.732012 1.118780 2.214035 19 8 0 -2.081393 0.008645 0.270290 20 6 0 -1.405103 -1.136641 -0.195379 21 8 0 -1.850370 -2.211273 0.174279 22 6 0 -1.395809 1.143441 -0.209422 23 8 0 -1.833170 2.225138 0.149401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396156 0.000000 3 C 2.396966 2.713370 0.000000 4 C 1.400186 2.398220 1.396144 0.000000 5 H 1.098151 2.174472 3.403715 2.178317 0.000000 6 H 2.178841 3.404976 2.174708 1.098075 2.528490 7 C 2.653217 2.182055 2.914006 2.995832 3.346855 8 H 2.656638 2.439366 3.611292 3.275354 2.991473 9 C 3.009714 2.934877 2.164939 2.653818 3.850858 10 H 3.323821 3.655105 2.453934 2.696726 3.999112 11 H 3.398221 3.798787 1.100720 2.174894 4.323340 12 H 2.178867 1.101324 3.793865 3.398960 2.533052 13 C 2.887361 2.518922 1.488704 2.491593 3.970775 14 H 3.855053 3.315890 2.162010 3.406445 4.952414 15 H 3.426796 3.233304 2.102772 2.937312 4.420376 16 C 2.495363 1.488604 2.519034 2.891301 3.457325 17 H 3.401949 2.158097 3.303573 3.847856 4.315167 18 H 2.959736 2.107027 3.248249 3.451344 3.754919 19 O 4.570215 3.738477 3.737056 4.571112 5.480013 20 C 4.197936 3.772005 2.828554 3.797580 5.151521 21 O 5.171041 4.829994 3.357437 4.531143 6.160823 22 C 3.788211 2.829118 3.761602 4.187411 4.545082 23 O 4.514405 3.349583 4.820565 5.157012 5.150277 6 7 8 9 10 6 H 0.000000 7 C 3.833066 0.000000 8 H 3.946274 1.092220 0.000000 9 C 3.344416 1.410957 2.225349 0.000000 10 H 3.028432 2.221791 2.659100 1.092071 0.000000 11 H 2.525599 3.635616 4.363288 2.523968 2.503567 12 H 4.324906 2.522758 2.479381 3.639344 4.386834 13 C 3.452782 3.182446 4.047160 2.823521 3.533619 14 H 4.317510 3.427643 4.446370 2.905726 3.695269 15 H 3.730271 4.262867 5.055131 3.874160 4.454455 16 C 3.975353 2.824809 3.514089 3.180898 4.067831 17 H 4.945245 2.889124 3.669799 3.403246 4.435647 18 H 4.448754 3.880308 4.440110 4.267113 5.089181 19 O 5.480697 2.355145 3.332993 2.357206 3.323283 20 C 4.555385 2.327995 3.340047 1.486298 2.247824 21 O 5.170838 3.537123 4.528966 2.501964 2.942928 22 C 5.138208 1.483617 2.251985 2.329163 3.330647 23 O 6.143414 2.500668 2.946484 3.538556 4.519169 11 12 13 14 15 11 H 0.000000 12 H 4.864874 0.000000 13 C 2.208681 3.505873 0.000000 14 H 2.487228 4.181457 1.122586 0.000000 15 H 2.604046 4.205049 1.127820 1.802830 0.000000 16 C 3.505190 2.211805 1.521851 2.186653 2.164077 17 H 4.172655 2.481403 2.189664 2.317969 2.915201 18 H 4.210722 2.618552 2.161525 2.893997 2.238190 19 O 4.107340 4.083016 3.385915 2.835010 4.444331 20 C 2.927464 4.420214 2.933780 2.431939 3.967790 21 O 3.074268 5.555101 3.439510 2.671604 4.281129 22 C 4.431258 2.901753 3.479065 3.358044 4.568418 23 O 5.566338 3.037746 4.316055 4.190647 5.319387 16 17 18 19 20 16 C 0.000000 17 H 1.122975 0.000000 18 H 1.127611 1.802562 0.000000 19 O 3.372855 2.795220 4.421833 0.000000 20 C 3.466997 3.318097 4.553427 1.409218 0.000000 21 O 4.301578 4.148508 5.299370 2.233971 1.220551 22 C 2.928722 2.408793 3.956896 1.409932 2.280144 23 O 3.435013 2.658698 4.265826 2.233622 3.406416 21 22 23 21 O 0.000000 22 C 3.407045 0.000000 23 O 4.436514 1.220699 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320227 0.701344 -0.651192 2 6 0 1.375821 1.355155 0.142457 3 6 0 1.365936 -1.358097 0.119183 4 6 0 2.316689 -0.698794 -0.662229 5 1 0 2.997741 1.268506 -1.303294 6 1 0 2.990384 -1.259894 -1.323342 7 6 0 -0.294672 0.702538 -1.100486 8 1 0 0.070757 1.327563 -1.918259 9 6 0 -0.300701 -0.708406 -1.100319 10 1 0 0.025443 -1.331091 -1.936089 11 1 0 1.181825 -2.435619 -0.009785 12 1 0 1.170221 2.429193 0.011746 13 6 0 0.959123 -0.771924 1.425761 14 1 0 -0.035363 -1.175092 1.755385 15 1 0 1.716167 -1.132002 2.180219 16 6 0 0.950992 0.749881 1.434395 17 1 0 -0.054186 1.142776 1.744754 18 1 0 1.686512 1.105774 2.211477 19 8 0 -2.110584 0.008414 0.228935 20 6 0 -1.431463 -1.135691 -0.235514 21 8 0 -1.881263 -2.211350 0.125572 22 6 0 -1.419422 1.144417 -0.239789 23 8 0 -1.858739 2.225103 0.119690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244223 0.8798577 0.6735889 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4865134786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Exo_TS_From_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001348 0.003270 -0.005481 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490109631484E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002631918 -0.004273590 0.005661526 2 6 -0.005863688 -0.003126832 -0.006149245 3 6 -0.005105631 0.001462431 -0.005101039 4 6 0.002666811 0.005287753 0.004839091 5 1 -0.002185069 -0.000241243 -0.003051326 6 1 -0.002065776 0.000342651 -0.002998595 7 6 0.003838664 -0.000424365 -0.000890289 8 1 -0.000102132 0.001224325 0.000527705 9 6 0.002472147 0.001280012 -0.000471392 10 1 0.001556150 -0.001823739 0.001008767 11 1 0.001425173 -0.001295910 0.001022418 12 1 0.002695990 0.001011552 0.001782312 13 6 0.002417408 -0.000236317 0.000977031 14 1 -0.000422704 0.000365247 -0.000737372 15 1 -0.001061241 -0.000151189 0.000991851 16 6 0.003092179 0.000774988 0.000896467 17 1 -0.000228469 -0.000735245 -0.000247054 18 1 -0.000940382 0.000514552 0.000721927 19 8 0.001248364 -0.000060476 0.003679368 20 6 -0.002688125 -0.001037308 -0.001436580 21 8 -0.000097296 -0.000108839 0.000211616 22 6 -0.003188416 0.001031890 -0.001337226 23 8 -0.000095875 0.000219654 0.000100039 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149245 RMS 0.002376395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004640215 RMS 0.000803410 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05939 0.00153 0.00293 0.00442 0.00938 Eigenvalues --- 0.01131 0.01292 0.01390 0.01889 0.02268 Eigenvalues --- 0.02416 0.02599 0.02849 0.03213 0.03633 Eigenvalues --- 0.03702 0.03725 0.04110 0.04263 0.04421 Eigenvalues --- 0.04443 0.04740 0.04920 0.05269 0.06511 Eigenvalues --- 0.06699 0.07308 0.07795 0.08155 0.08267 Eigenvalues --- 0.08890 0.09927 0.09961 0.10366 0.12245 Eigenvalues --- 0.13512 0.15140 0.16955 0.18346 0.28592 Eigenvalues --- 0.31041 0.32284 0.32358 0.33453 0.36292 Eigenvalues --- 0.38472 0.39440 0.39842 0.40629 0.41294 Eigenvalues --- 0.41439 0.41995 0.42817 0.43550 0.44027 Eigenvalues --- 0.46407 0.48006 0.48959 0.54440 0.60740 Eigenvalues --- 0.72772 1.19389 1.20612 Eigenvectors required to have negative eigenvalues: R8 R4 D34 D6 D60 1 0.56251 0.55244 0.13968 -0.13916 0.13877 D58 D72 D64 D33 D3 1 -0.13823 -0.12717 0.12668 0.12185 -0.12182 RFO step: Lambda0=6.425943414D-05 Lambda=-2.51632703D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02835882 RMS(Int)= 0.00085525 Iteration 2 RMS(Cart)= 0.00079066 RMS(Int)= 0.00026575 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00026575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63835 -0.00126 0.00000 -0.00591 -0.00579 2.63256 R2 2.64597 -0.00464 0.00000 -0.00679 -0.00650 2.63947 R3 2.07520 0.00038 0.00000 0.00210 0.00210 2.07730 R4 4.12349 -0.00136 0.00000 0.01206 0.01201 4.13549 R5 2.08120 0.00026 0.00000 0.00171 0.00171 2.08291 R6 2.81305 0.00047 0.00000 0.00132 0.00123 2.81428 R7 2.63833 -0.00016 0.00000 -0.00049 -0.00034 2.63799 R8 4.09114 -0.00240 0.00000 -0.03766 -0.03764 4.05350 R9 2.08006 0.00092 0.00000 0.00430 0.00430 2.08436 R10 2.81324 0.00071 0.00000 0.00399 0.00390 2.81715 R11 2.07506 0.00038 0.00000 0.00196 0.00196 2.07703 R12 2.06400 0.00027 0.00000 0.00068 0.00068 2.06468 R13 2.66632 0.00017 0.00000 -0.00649 -0.00654 2.65979 R14 2.80363 0.00252 0.00000 0.00639 0.00641 2.81004 R15 2.06371 0.00073 0.00000 0.00386 0.00386 2.06758 R16 2.80870 0.00223 0.00000 0.00747 0.00746 2.81615 R17 2.12138 0.00002 0.00000 0.00187 0.00187 2.12325 R18 2.13127 -0.00001 0.00000 -0.00325 -0.00325 2.12802 R19 2.87588 -0.00011 0.00000 0.00024 0.00001 2.87589 R20 2.12211 -0.00012 0.00000 0.00105 0.00105 2.12316 R21 2.13088 0.00004 0.00000 -0.00210 -0.00210 2.12878 R22 2.66304 0.00075 0.00000 -0.00018 -0.00020 2.66283 R23 2.66439 0.00074 0.00000 0.00168 0.00168 2.66607 R24 2.30651 0.00020 0.00000 -0.00014 -0.00014 2.30637 R25 2.30679 0.00026 0.00000 -0.00022 -0.00022 2.30656 A1 2.06128 0.00065 0.00000 0.00066 0.00050 2.06177 A2 2.10951 -0.00007 0.00000 -0.00209 -0.00352 2.10599 A3 2.10986 -0.00069 0.00000 -0.00414 -0.00557 2.10429 A4 1.62481 -0.00069 0.00000 -0.01724 -0.01723 1.60758 A5 2.11239 0.00020 0.00000 -0.00427 -0.00434 2.10805 A6 2.08977 -0.00019 0.00000 0.00227 0.00243 2.09220 A7 1.65204 0.00038 0.00000 0.03793 0.03802 1.69006 A8 1.72569 0.00141 0.00000 0.01194 0.01195 1.73764 A9 2.03338 -0.00035 0.00000 -0.00845 -0.00910 2.02428 A10 1.63810 -0.00085 0.00000 -0.01346 -0.01347 1.62464 A11 2.10669 0.00049 0.00000 -0.00289 -0.00302 2.10367 A12 2.08446 -0.00047 0.00000 0.00070 0.00087 2.08533 A13 1.66997 0.00002 0.00000 0.03052 0.03058 1.70055 A14 1.73742 0.00138 0.00000 0.01344 0.01349 1.75091 A15 2.02926 -0.00020 0.00000 -0.00897 -0.00951 2.01975 A16 2.05955 0.00060 0.00000 0.00150 0.00131 2.06086 A17 2.11083 -0.00076 0.00000 -0.00502 -0.00651 2.10432 A18 2.11002 0.00005 0.00000 -0.00244 -0.00395 2.10607 A19 1.57000 -0.00017 0.00000 -0.01473 -0.01459 1.55541 A20 1.87788 -0.00056 0.00000 -0.01000 -0.01003 1.86785 A21 1.73234 0.00069 0.00000 0.01110 0.01120 1.74354 A22 2.18189 0.00051 0.00000 0.01780 0.01775 2.19964 A23 2.11480 -0.00040 0.00000 -0.01167 -0.01164 2.10317 A24 1.86976 -0.00008 0.00000 0.00106 0.00096 1.87072 A25 1.87221 0.00020 0.00000 0.01238 0.01236 1.88457 A26 1.60088 -0.00096 0.00000 -0.03128 -0.03130 1.56958 A27 1.74330 0.00038 0.00000 0.00681 0.00683 1.75014 A28 2.17586 0.00058 0.00000 0.01678 0.01689 2.19275 A29 1.86586 -0.00011 0.00000 0.00055 0.00032 1.86618 A30 2.10434 -0.00021 0.00000 -0.00955 -0.00956 2.09478 A31 1.93733 -0.00022 0.00000 -0.01209 -0.01221 1.92512 A32 1.85248 0.00099 0.00000 0.01842 0.01836 1.87084 A33 1.98250 -0.00058 0.00000 -0.00214 -0.00217 1.98033 A34 1.85830 -0.00023 0.00000 -0.00100 -0.00089 1.85742 A35 1.93129 0.00013 0.00000 -0.00939 -0.00960 1.92169 A36 1.89552 -0.00004 0.00000 0.00810 0.00805 1.90357 A37 1.98247 -0.00049 0.00000 -0.00055 -0.00055 1.98192 A38 1.93163 0.00002 0.00000 -0.00453 -0.00464 1.92699 A39 1.85835 0.00080 0.00000 0.01145 0.01135 1.86970 A40 1.93501 -0.00019 0.00000 -0.01332 -0.01344 1.92156 A41 1.89234 0.00020 0.00000 0.01155 0.01154 1.90388 A42 1.85769 -0.00028 0.00000 -0.00320 -0.00312 1.85457 A43 1.88424 -0.00011 0.00000 0.00042 -0.00012 1.88411 A44 1.90181 0.00026 0.00000 0.00094 0.00055 1.90236 A45 2.35443 0.00003 0.00000 -0.00164 -0.00148 2.35295 A46 2.02684 -0.00028 0.00000 0.00087 0.00104 2.02787 A47 1.90130 0.00012 0.00000 0.00041 0.00007 1.90138 A48 2.35655 -0.00003 0.00000 -0.00060 -0.00045 2.35610 A49 2.02526 -0.00008 0.00000 0.00028 0.00043 2.02569 D1 -1.18564 -0.00047 0.00000 -0.00840 -0.00841 -1.19405 D2 -2.88415 -0.00052 0.00000 -0.04181 -0.04190 -2.92605 D3 0.59552 0.00074 0.00000 -0.00435 -0.00433 0.59118 D4 1.88002 -0.00208 0.00000 -0.09144 -0.09139 1.78863 D5 0.18151 -0.00213 0.00000 -0.12485 -0.12488 0.05663 D6 -2.62201 -0.00087 0.00000 -0.08739 -0.08732 -2.70932 D7 0.00275 -0.00006 0.00000 0.00669 0.00670 0.00945 D8 3.06484 -0.00158 0.00000 -0.07824 -0.07807 2.98677 D9 -3.06289 0.00152 0.00000 0.08965 0.08951 -2.97339 D10 -0.00081 0.00000 0.00000 0.00471 0.00474 0.00393 D11 -1.17616 -0.00053 0.00000 -0.00822 -0.00820 -1.18436 D12 1.04022 -0.00018 0.00000 0.00272 0.00292 1.04315 D13 2.98437 -0.00016 0.00000 0.00537 0.00542 2.98979 D14 0.94426 -0.00038 0.00000 -0.01044 -0.01074 0.93352 D15 -3.12254 -0.00003 0.00000 0.00049 0.00039 -3.12215 D16 -1.17839 -0.00001 0.00000 0.00315 0.00288 -1.17551 D17 2.99968 -0.00041 0.00000 -0.00872 -0.00875 2.99092 D18 -1.06712 -0.00006 0.00000 0.00222 0.00237 -1.06475 D19 0.87703 -0.00004 0.00000 0.00487 0.00486 0.88189 D20 -0.56152 -0.00039 0.00000 -0.00281 -0.00291 -0.56443 D21 -2.75129 0.00022 0.00000 0.01909 0.01906 -2.73223 D22 1.51992 0.00010 0.00000 0.01879 0.01880 1.53872 D23 1.16198 -0.00040 0.00000 -0.01536 -0.01541 1.14658 D24 -1.02778 0.00022 0.00000 0.00654 0.00657 -1.02122 D25 -3.03976 0.00010 0.00000 0.00624 0.00630 -3.03346 D26 2.90325 0.00070 0.00000 0.03233 0.03215 2.93539 D27 0.71348 0.00132 0.00000 0.05423 0.05412 0.76760 D28 -1.29850 0.00120 0.00000 0.05393 0.05385 -1.24464 D29 1.19260 0.00053 0.00000 0.00664 0.00669 1.19928 D30 -1.86953 0.00208 0.00000 0.09165 0.09166 -1.77787 D31 2.91947 0.00011 0.00000 0.03377 0.03386 2.95332 D32 -0.14266 0.00167 0.00000 0.11879 0.11883 -0.02383 D33 -0.60914 -0.00047 0.00000 -0.00115 -0.00119 -0.61032 D34 2.61192 0.00108 0.00000 0.08386 0.08379 2.69571 D35 -1.02427 0.00046 0.00000 -0.00659 -0.00671 -1.03098 D36 1.19666 0.00074 0.00000 0.00204 0.00192 1.19858 D37 -2.96686 0.00037 0.00000 -0.01375 -0.01378 -2.98064 D38 3.14010 0.00009 0.00000 -0.00580 -0.00565 3.13445 D39 -0.92215 0.00038 0.00000 0.00283 0.00298 -0.91918 D40 1.19751 0.00000 0.00000 -0.01295 -0.01272 1.18479 D41 1.08257 0.00001 0.00000 -0.00665 -0.00669 1.07588 D42 -2.97968 0.00030 0.00000 0.00198 0.00193 -2.97775 D43 -0.86002 -0.00007 0.00000 -0.01381 -0.01376 -0.87378 D44 2.78210 -0.00044 0.00000 -0.03147 -0.03141 2.75069 D45 -1.48880 -0.00027 0.00000 -0.02838 -0.02841 -1.51722 D46 0.59269 0.00001 0.00000 -0.00741 -0.00733 0.58536 D47 1.03723 -0.00014 0.00000 -0.02388 -0.02388 1.01336 D48 3.04952 0.00004 0.00000 -0.02079 -0.02088 3.02863 D49 -1.15217 0.00031 0.00000 0.00019 0.00020 -1.15197 D50 -0.72978 -0.00085 0.00000 -0.06369 -0.06354 -0.79333 D51 1.28250 -0.00067 0.00000 -0.06060 -0.06055 1.22195 D52 -2.91919 -0.00039 0.00000 -0.03962 -0.03947 -2.95866 D53 -0.00965 0.00003 0.00000 0.00389 0.00390 -0.00575 D54 -1.83653 0.00084 0.00000 0.02675 0.02685 -1.80969 D55 1.84741 0.00048 0.00000 0.01684 0.01685 1.86426 D56 1.78413 -0.00040 0.00000 -0.01474 -0.01491 1.76922 D57 -0.04276 0.00042 0.00000 0.00812 0.00804 -0.03472 D58 -2.64200 0.00006 0.00000 -0.00179 -0.00195 -2.64395 D59 -1.85831 -0.00049 0.00000 -0.00495 -0.00497 -1.86328 D60 2.59798 0.00033 0.00000 0.01791 0.01798 2.61596 D61 -0.00126 -0.00003 0.00000 0.00799 0.00798 0.00673 D62 -1.98380 0.00108 0.00000 0.03142 0.03145 -1.95235 D63 1.17219 0.00007 0.00000 0.02336 0.02342 1.19561 D64 2.63080 0.00095 0.00000 0.04462 0.04447 2.67527 D65 -0.49639 -0.00007 0.00000 0.03656 0.03644 -0.45996 D66 -0.03322 0.00072 0.00000 0.02526 0.02527 -0.00795 D67 3.12277 -0.00030 0.00000 0.01720 0.01724 3.14001 D68 1.98293 -0.00034 0.00000 -0.02237 -0.02244 1.96048 D69 -1.17573 0.00059 0.00000 -0.00860 -0.00866 -1.18438 D70 0.03537 -0.00067 0.00000 -0.03873 -0.03877 -0.00341 D71 -3.12328 0.00026 0.00000 -0.02495 -0.02499 3.13491 D72 -2.59064 -0.00130 0.00000 -0.05783 -0.05775 -2.64839 D73 0.53389 -0.00037 0.00000 -0.04405 -0.04397 0.48993 D74 -0.01878 0.00008 0.00000 0.00744 0.00744 -0.01134 D75 2.16918 -0.00043 0.00000 -0.00980 -0.00979 2.15939 D76 -2.08071 -0.00075 0.00000 -0.01432 -0.01439 -2.09510 D77 -2.21141 0.00072 0.00000 0.03287 0.03287 -2.17854 D78 -0.02344 0.00021 0.00000 0.01563 0.01564 -0.00781 D79 2.00985 -0.00011 0.00000 0.01111 0.01104 2.02089 D80 2.03796 0.00094 0.00000 0.03461 0.03466 2.07262 D81 -2.05726 0.00043 0.00000 0.01737 0.01743 -2.03983 D82 -0.02397 0.00011 0.00000 0.01285 0.01284 -0.01113 D83 -0.05618 0.00113 0.00000 0.05459 0.05460 -0.00159 D84 3.09887 0.00039 0.00000 0.04374 0.04373 -3.14059 D85 0.05538 -0.00115 0.00000 -0.04958 -0.04960 0.00578 D86 -3.09753 -0.00035 0.00000 -0.04325 -0.04329 -3.14082 Item Value Threshold Converged? Maximum Force 0.004640 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.136159 0.001800 NO RMS Displacement 0.028448 0.001200 NO Predicted change in Energy=-1.397480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334282 0.701642 -0.650438 2 6 0 1.411264 1.359481 0.159498 3 6 0 1.390232 -1.351045 0.143503 4 6 0 2.328580 -0.695086 -0.655203 5 1 0 2.942412 1.260664 -1.375727 6 1 0 2.934909 -1.254069 -1.381808 7 6 0 -0.267723 0.698970 -1.078994 8 1 0 0.099448 1.336265 -1.886939 9 6 0 -0.260427 -0.708451 -1.066253 10 1 0 0.087504 -1.351509 -1.880199 11 1 0 1.228301 -2.437220 0.040549 12 1 0 1.236318 2.442307 0.050899 13 6 0 1.004328 -0.760965 1.457002 14 1 0 -0.001733 -1.145729 1.776720 15 1 0 1.744606 -1.133319 2.219525 16 6 0 1.008185 0.760876 1.462215 17 1 0 0.001599 1.148418 1.776726 18 1 0 1.741965 1.124687 2.235657 19 8 0 -2.067379 0.001683 0.276947 20 6 0 -1.401328 -1.140462 -0.210367 21 8 0 -1.856958 -2.218447 0.135922 22 6 0 -1.403345 1.140155 -0.226402 23 8 0 -1.862417 2.220463 0.108273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393093 0.000000 3 C 2.394806 2.710655 0.000000 4 C 1.396748 2.393000 1.395963 0.000000 5 H 1.099260 2.170505 3.396814 2.172763 0.000000 6 H 2.172662 3.395255 2.173018 1.099114 2.514751 7 C 2.637062 2.188410 2.906178 2.977210 3.272387 8 H 2.631760 2.430906 3.607001 3.257697 2.889549 9 C 2.982244 2.928031 2.145020 2.621469 3.772448 10 H 3.282644 3.641726 2.406754 2.637030 3.902363 11 H 3.398987 3.802967 1.102994 2.174791 4.314899 12 H 2.174238 1.102231 3.797603 3.396300 2.518392 13 C 2.889515 2.519009 1.490770 2.493871 3.983404 14 H 3.841984 3.299704 2.155718 3.398189 4.939295 15 H 3.457092 3.250982 2.117275 2.965996 4.482380 16 C 2.495064 1.489253 2.518962 2.889070 3.470582 17 H 3.395900 2.155720 3.292876 3.837658 4.312648 18 H 2.976466 2.115403 3.260380 3.465943 3.808104 19 O 4.552428 3.736091 3.715206 4.547400 5.423501 20 C 4.188292 3.781163 2.821767 3.782651 5.098190 21 O 5.168344 4.845968 3.361054 4.523853 6.117455 22 C 3.787077 2.849394 3.761247 4.180819 4.496784 23 O 4.527111 3.385396 4.830801 5.162148 5.119555 6 7 8 9 10 6 H 0.000000 7 C 3.763364 0.000000 8 H 3.873606 1.092582 0.000000 9 C 3.256908 1.407498 2.232466 0.000000 10 H 2.892335 2.229928 2.687810 1.094115 0.000000 11 H 2.517033 3.650636 4.385055 2.535737 2.483839 12 H 4.312894 2.564766 2.504200 3.662725 4.409303 13 C 3.468305 3.190737 4.049584 2.822974 3.510872 14 H 4.314152 3.410098 4.426391 2.888015 3.663791 15 H 3.794865 4.276328 5.066403 3.872597 4.427339 16 C 3.982554 2.844208 3.517629 3.187703 4.059748 17 H 4.934834 2.903390 3.669782 3.405752 4.430588 18 H 4.490841 3.899615 4.442795 4.274644 5.080262 19 O 5.417681 2.358717 3.340457 2.360837 3.335855 20 C 4.493120 2.328751 3.346252 1.490244 2.247109 21 O 5.118156 3.537374 4.533815 2.504840 2.932109 22 C 5.087998 1.487009 2.248162 2.330012 3.341567 23 O 6.107950 2.503516 2.934551 3.538986 4.529371 11 12 13 14 15 11 H 0.000000 12 H 4.879545 0.000000 13 C 2.205977 3.505981 0.000000 14 H 2.489020 4.169560 1.123576 0.000000 15 H 2.591267 4.212648 1.126099 1.801646 0.000000 16 C 3.506765 2.207050 1.521855 2.180365 2.168827 17 H 4.168441 2.485389 2.180237 2.294149 2.905248 18 H 4.215392 2.600956 2.169353 2.899292 2.258065 19 O 4.106779 4.113655 3.377803 2.798708 4.426406 20 C 2.942700 4.456644 2.951494 2.430516 3.975088 21 O 3.094476 5.594481 3.472243 2.699037 4.300019 22 C 4.449093 2.956402 3.499285 3.346981 4.589209 23 O 5.590271 3.107196 4.350427 4.192507 5.358718 16 17 18 19 20 16 C 0.000000 17 H 1.123530 0.000000 18 H 1.126501 1.800015 0.000000 19 O 3.382356 2.800895 4.428181 0.000000 20 C 3.495478 3.340017 4.581945 1.409111 0.000000 21 O 4.341021 4.181178 5.342067 2.234534 1.220478 22 C 2.968292 2.446723 3.994364 1.410823 2.280675 23 O 3.493410 2.721686 4.326437 2.234602 3.407338 21 22 23 21 O 0.000000 22 C 3.408410 0.000000 23 O 4.439000 1.220582 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308290 0.697201 -0.667926 2 6 0 1.387945 1.354145 0.145767 3 6 0 1.358776 -1.356206 0.117593 4 6 0 2.298399 -0.699468 -0.678971 5 1 0 2.917469 1.257661 -1.391222 6 1 0 2.902426 -1.256986 -1.408614 7 6 0 -0.294078 0.704245 -1.094219 8 1 0 0.074307 1.344071 -1.899608 9 6 0 -0.290989 -0.703234 -1.087819 10 1 0 0.054315 -1.343659 -1.904953 11 1 0 1.193502 -2.441417 0.009892 12 1 0 1.216151 2.437969 0.042195 13 6 0 0.975771 -0.770894 1.434070 14 1 0 -0.031164 -1.154081 1.752931 15 1 0 1.715584 -1.148892 2.194263 16 6 0 0.984193 0.750889 1.446129 17 1 0 -0.020956 1.140022 1.763258 18 1 0 1.719724 1.109016 2.220560 19 8 0 -2.094650 0.006249 0.260140 20 6 0 -1.432443 -1.135678 -0.232890 21 8 0 -1.891004 -2.213843 0.108942 22 6 0 -1.427640 1.144984 -0.238659 23 8 0 -1.883185 2.225143 0.101274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203910 0.8777222 0.6734022 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3155676761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Exo_TS_From_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000042 -0.002569 0.000087 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502967462548E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001235835 -0.000805022 0.000312591 2 6 -0.003308969 -0.000116338 -0.000753134 3 6 -0.000459250 -0.000156589 0.000488738 4 6 0.000616091 0.000475788 0.000378261 5 1 -0.000003554 -0.000203666 -0.000388735 6 1 -0.000028268 0.000130723 -0.000382334 7 6 0.001337150 0.004026903 0.000843885 8 1 -0.000213326 0.000040420 0.000131279 9 6 -0.000877224 -0.003939560 -0.001138210 10 1 -0.000216565 0.000130359 0.000232446 11 1 0.000401665 0.000292946 0.000067619 12 1 0.000817136 -0.000002026 0.000342243 13 6 0.000389732 -0.000071116 -0.000432715 14 1 -0.000136415 -0.000009474 -0.000114165 15 1 -0.000158983 -0.000119182 0.000184884 16 6 0.000636166 0.000324470 0.000140305 17 1 -0.000375439 0.000082121 -0.000468388 18 1 -0.000126806 0.000010252 0.000144839 19 8 0.000658733 0.000116754 0.000749240 20 6 -0.000038030 0.000438212 0.000034538 21 8 0.000022704 0.000197664 -0.000132874 22 6 -0.000355929 -0.000540308 -0.000218139 23 8 0.000183547 -0.000303331 -0.000022175 ------------------------------------------------------------------- Cartesian Forces: Max 0.004026903 RMS 0.000902010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465784 RMS 0.000341411 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05897 0.00132 0.00342 0.00460 0.00869 Eigenvalues --- 0.01137 0.01292 0.01361 0.01955 0.02265 Eigenvalues --- 0.02406 0.02600 0.02856 0.03221 0.03603 Eigenvalues --- 0.03696 0.03728 0.04108 0.04294 0.04413 Eigenvalues --- 0.04445 0.04749 0.04931 0.05272 0.06552 Eigenvalues --- 0.06719 0.07306 0.07790 0.08150 0.08286 Eigenvalues --- 0.08859 0.09495 0.09772 0.10371 0.12227 Eigenvalues --- 0.13485 0.15109 0.16909 0.18328 0.28576 Eigenvalues --- 0.31049 0.32284 0.32358 0.33453 0.36227 Eigenvalues --- 0.38428 0.39406 0.39828 0.40628 0.41287 Eigenvalues --- 0.41436 0.41992 0.42815 0.43520 0.44022 Eigenvalues --- 0.46405 0.47991 0.48938 0.54443 0.60749 Eigenvalues --- 0.72777 1.19382 1.20613 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D34 1 0.56906 0.54923 -0.14055 0.13974 0.13395 D6 D72 D64 D33 D3 1 -0.13235 -0.12311 0.12294 0.12255 -0.12096 RFO step: Lambda0=1.361654070D-05 Lambda=-6.17241999D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02567182 RMS(Int)= 0.00057721 Iteration 2 RMS(Cart)= 0.00056939 RMS(Int)= 0.00031870 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00031870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 0.00130 0.00000 0.00934 0.00960 2.64217 R2 2.63947 -0.00013 0.00000 -0.00655 -0.00624 2.63323 R3 2.07730 0.00015 0.00000 0.00026 0.00026 2.07756 R4 4.13549 -0.00129 0.00000 -0.14016 -0.14025 3.99525 R5 2.08291 -0.00017 0.00000 0.00205 0.00205 2.08497 R6 2.81428 -0.00041 0.00000 0.00666 0.00668 2.82096 R7 2.63799 0.00060 0.00000 -0.00909 -0.00906 2.62892 R8 4.05350 0.00025 0.00000 0.14814 0.14814 4.20164 R9 2.08436 -0.00035 0.00000 -0.00361 -0.00361 2.08075 R10 2.81715 -0.00027 0.00000 -0.00611 -0.00627 2.81088 R11 2.07703 0.00017 0.00000 0.00123 0.00123 2.07825 R12 2.06468 -0.00015 0.00000 0.00312 0.00312 2.06780 R13 2.65979 0.00247 0.00000 0.00666 0.00673 2.66651 R14 2.81004 -0.00031 0.00000 0.00957 0.00949 2.81953 R15 2.06758 -0.00032 0.00000 -0.00723 -0.00723 2.06035 R16 2.81615 -0.00030 0.00000 -0.00896 -0.00876 2.80739 R17 2.12325 0.00009 0.00000 0.00155 0.00155 2.12480 R18 2.12802 0.00006 0.00000 0.00031 0.00031 2.12833 R19 2.87589 0.00014 0.00000 0.00114 0.00096 2.87685 R20 2.12316 0.00023 0.00000 0.00117 0.00117 2.12434 R21 2.12878 0.00002 0.00000 -0.00198 -0.00198 2.12679 R22 2.66283 0.00010 0.00000 0.00418 0.00410 2.66693 R23 2.66607 0.00000 0.00000 -0.00797 -0.00822 2.65785 R24 2.30637 -0.00022 0.00000 0.00040 0.00040 2.30677 R25 2.30656 -0.00034 0.00000 -0.00020 -0.00020 2.30637 A1 2.06177 0.00000 0.00000 -0.00062 -0.00029 2.06148 A2 2.10599 0.00028 0.00000 0.00066 0.00046 2.10645 A3 2.10429 -0.00029 0.00000 -0.00215 -0.00237 2.10192 A4 1.60758 0.00056 0.00000 0.03509 0.03530 1.64288 A5 2.10805 0.00015 0.00000 -0.01092 -0.01273 2.09532 A6 2.09220 -0.00025 0.00000 -0.01359 -0.01489 2.07730 A7 1.69006 0.00004 0.00000 0.03176 0.03202 1.72208 A8 1.73764 -0.00029 0.00000 0.02299 0.02328 1.76093 A9 2.02428 -0.00002 0.00000 -0.00826 -0.00989 2.01440 A10 1.62464 0.00052 0.00000 -0.02043 -0.02036 1.60427 A11 2.10367 0.00005 0.00000 0.00122 0.00087 2.10454 A12 2.08533 -0.00010 0.00000 0.01342 0.01249 2.09782 A13 1.70055 0.00002 0.00000 -0.00528 -0.00526 1.69529 A14 1.75091 -0.00050 0.00000 -0.03057 -0.03013 1.72078 A15 2.01975 0.00004 0.00000 0.00822 0.00764 2.02739 A16 2.06086 0.00001 0.00000 0.00130 0.00142 2.06228 A17 2.10432 -0.00024 0.00000 -0.00332 -0.00338 2.10094 A18 2.10607 0.00022 0.00000 0.00096 0.00088 2.10695 A19 1.55541 0.00011 0.00000 0.02561 0.02575 1.58116 A20 1.86785 0.00016 0.00000 0.02482 0.02456 1.89241 A21 1.74354 -0.00020 0.00000 -0.00750 -0.00733 1.73621 A22 2.19964 0.00002 0.00000 -0.00680 -0.00780 2.19185 A23 2.10317 0.00031 0.00000 -0.00864 -0.00896 2.09421 A24 1.87072 -0.00036 0.00000 -0.00725 -0.00711 1.86361 A25 1.88457 -0.00052 0.00000 -0.02794 -0.02817 1.85640 A26 1.56958 0.00040 0.00000 -0.01566 -0.01510 1.55447 A27 1.75014 -0.00006 0.00000 -0.02359 -0.02364 1.72650 A28 2.19275 0.00006 0.00000 0.01620 0.01508 2.20783 A29 1.86618 -0.00023 0.00000 0.00332 0.00280 1.86898 A30 2.09478 0.00027 0.00000 0.01664 0.01570 2.11048 A31 1.92512 -0.00021 0.00000 -0.00295 -0.00289 1.92223 A32 1.87084 0.00007 0.00000 0.00348 0.00343 1.87427 A33 1.98033 0.00023 0.00000 0.00021 0.00018 1.98051 A34 1.85742 0.00000 0.00000 -0.00200 -0.00200 1.85542 A35 1.92169 0.00003 0.00000 -0.00211 -0.00216 1.91953 A36 1.90357 -0.00013 0.00000 0.00348 0.00354 1.90711 A37 1.98192 0.00013 0.00000 -0.00241 -0.00228 1.97964 A38 1.92699 -0.00042 0.00000 -0.00471 -0.00483 1.92216 A39 1.86970 0.00019 0.00000 0.00599 0.00600 1.87570 A40 1.92156 0.00023 0.00000 -0.00376 -0.00384 1.91772 A41 1.90388 -0.00024 0.00000 0.00340 0.00336 1.90724 A42 1.85457 0.00010 0.00000 0.00224 0.00227 1.85685 A43 1.88411 0.00038 0.00000 -0.00053 -0.00081 1.88330 A44 1.90236 0.00005 0.00000 0.00150 0.00173 1.90409 A45 2.35295 -0.00002 0.00000 0.00397 0.00386 2.35681 A46 2.02787 -0.00003 0.00000 -0.00548 -0.00559 2.02228 A47 1.90138 0.00016 0.00000 0.00321 0.00302 1.90440 A48 2.35610 -0.00008 0.00000 -0.00605 -0.00596 2.35014 A49 2.02569 -0.00008 0.00000 0.00285 0.00294 2.02863 D1 -1.19405 0.00006 0.00000 -0.01564 -0.01561 -1.20966 D2 -2.92605 -0.00035 0.00000 -0.07277 -0.07248 -2.99853 D3 0.59118 0.00001 0.00000 0.02983 0.02961 0.62079 D4 1.78863 -0.00004 0.00000 -0.03073 -0.03070 1.75793 D5 0.05663 -0.00045 0.00000 -0.08786 -0.08756 -0.03093 D6 -2.70932 -0.00009 0.00000 0.01475 0.01452 -2.69480 D7 0.00945 -0.00008 0.00000 -0.02180 -0.02176 -0.01231 D8 2.98677 -0.00011 0.00000 -0.02895 -0.02887 2.95790 D9 -2.97339 -0.00003 0.00000 -0.00700 -0.00698 -2.98037 D10 0.00393 -0.00006 0.00000 -0.01415 -0.01409 -0.01016 D11 -1.18436 -0.00034 0.00000 -0.02920 -0.02949 -1.21386 D12 1.04315 -0.00024 0.00000 -0.02149 -0.02151 1.02164 D13 2.98979 -0.00066 0.00000 -0.02473 -0.02471 2.96508 D14 0.93352 -0.00009 0.00000 -0.03088 -0.03099 0.90252 D15 -3.12215 0.00001 0.00000 -0.02317 -0.02301 3.13802 D16 -1.17551 -0.00041 0.00000 -0.02640 -0.02621 -1.20173 D17 2.99092 -0.00016 0.00000 -0.02622 -0.02666 2.96426 D18 -1.06475 -0.00006 0.00000 -0.01851 -0.01867 -1.08343 D19 0.88189 -0.00049 0.00000 -0.02175 -0.02188 0.86001 D20 -0.56443 0.00000 0.00000 -0.04496 -0.04480 -0.60923 D21 -2.73223 -0.00007 0.00000 -0.03452 -0.03433 -2.76656 D22 1.53872 -0.00009 0.00000 -0.03807 -0.03785 1.50087 D23 1.14658 0.00042 0.00000 0.00692 0.00681 1.15339 D24 -1.02122 0.00034 0.00000 0.01737 0.01728 -1.00394 D25 -3.03346 0.00033 0.00000 0.01381 0.01375 -3.01970 D26 2.93539 0.00030 0.00000 0.05337 0.05323 2.98862 D27 0.76760 0.00023 0.00000 0.06382 0.06369 0.83129 D28 -1.24464 0.00022 0.00000 0.06026 0.06017 -1.18447 D29 1.19928 -0.00016 0.00000 -0.02070 -0.02065 1.17863 D30 -1.77787 -0.00010 0.00000 -0.01313 -0.01309 -1.79096 D31 2.95332 0.00018 0.00000 -0.03915 -0.03904 2.91428 D32 -0.02383 0.00025 0.00000 -0.03157 -0.03149 -0.05532 D33 -0.61032 0.00013 0.00000 0.02447 0.02449 -0.58583 D34 2.69571 0.00020 0.00000 0.03204 0.03205 2.72776 D35 -1.03098 0.00010 0.00000 -0.01570 -0.01543 -1.04640 D36 1.19858 0.00020 0.00000 -0.01158 -0.01152 1.18705 D37 -2.98064 0.00055 0.00000 -0.00035 -0.00057 -2.98121 D38 3.13445 -0.00005 0.00000 -0.01240 -0.01205 3.12240 D39 -0.91918 0.00005 0.00000 -0.00828 -0.00815 -0.92733 D40 1.18479 0.00040 0.00000 0.00294 0.00280 1.18759 D41 1.07588 0.00003 0.00000 -0.01207 -0.01163 1.06425 D42 -2.97775 0.00014 0.00000 -0.00795 -0.00772 -2.98547 D43 -0.87378 0.00049 0.00000 0.00327 0.00323 -0.87055 D44 2.75069 0.00003 0.00000 -0.04567 -0.04579 2.70490 D45 -1.51722 -0.00004 0.00000 -0.04763 -0.04776 -1.56497 D46 0.58536 -0.00002 0.00000 -0.04076 -0.04084 0.54452 D47 1.01336 -0.00025 0.00000 -0.00681 -0.00670 1.00666 D48 3.02863 -0.00032 0.00000 -0.00877 -0.00867 3.01997 D49 -1.15197 -0.00029 0.00000 -0.00190 -0.00175 -1.15373 D50 -0.79333 -0.00001 0.00000 0.01326 0.01338 -0.77995 D51 1.22195 -0.00008 0.00000 0.01129 0.01141 1.23336 D52 -2.95866 -0.00005 0.00000 0.01817 0.01832 -2.94033 D53 -0.00575 -0.00006 0.00000 0.01789 0.01788 0.01213 D54 -1.80969 -0.00020 0.00000 0.05328 0.05363 -1.75606 D55 1.86426 -0.00044 0.00000 -0.01907 -0.01901 1.84525 D56 1.76922 0.00023 0.00000 0.06857 0.06826 1.83749 D57 -0.03472 0.00009 0.00000 0.10396 0.10402 0.06930 D58 -2.64395 -0.00015 0.00000 0.03162 0.03138 -2.61257 D59 -1.86328 0.00025 0.00000 0.01905 0.01903 -1.84426 D60 2.61596 0.00011 0.00000 0.05444 0.05478 2.67074 D61 0.00673 -0.00014 0.00000 -0.01790 -0.01786 -0.01113 D62 -1.95235 0.00028 0.00000 0.01035 0.01051 -1.94184 D63 1.19561 -0.00003 0.00000 0.00922 0.00934 1.20495 D64 2.67527 0.00020 0.00000 -0.01344 -0.01340 2.66187 D65 -0.45996 -0.00011 0.00000 -0.01457 -0.01458 -0.47454 D66 -0.00795 0.00027 0.00000 0.03220 0.03217 0.02422 D67 3.14001 -0.00004 0.00000 0.03107 0.03100 -3.11218 D68 1.96048 -0.00070 0.00000 -0.04106 -0.04107 1.91942 D69 -1.18438 -0.00044 0.00000 -0.04284 -0.04286 -1.22725 D70 -0.00341 -0.00004 0.00000 -0.00202 -0.00192 -0.00532 D71 3.13491 0.00023 0.00000 -0.00380 -0.00371 3.13120 D72 -2.64839 -0.00020 0.00000 -0.06965 -0.06974 -2.71813 D73 0.48993 0.00006 0.00000 -0.07144 -0.07154 0.41839 D74 -0.01134 0.00006 0.00000 0.05145 0.05155 0.04020 D75 2.15939 -0.00022 0.00000 0.04052 0.04057 2.19996 D76 -2.09510 -0.00010 0.00000 0.04305 0.04307 -2.05202 D77 -2.17854 0.00015 0.00000 0.05681 0.05689 -2.12165 D78 -0.00781 -0.00013 0.00000 0.04588 0.04591 0.03810 D79 2.02089 -0.00001 0.00000 0.04841 0.04841 2.06930 D80 2.07262 0.00021 0.00000 0.05840 0.05848 2.13110 D81 -2.03983 -0.00007 0.00000 0.04747 0.04750 -1.99233 D82 -0.01113 0.00005 0.00000 0.05001 0.05000 0.03887 D83 -0.00159 0.00020 0.00000 0.02218 0.02214 0.02056 D84 -3.14059 0.00000 0.00000 0.02358 0.02353 -3.11706 D85 0.00578 -0.00028 0.00000 -0.03332 -0.03331 -0.02753 D86 -3.14082 -0.00004 0.00000 -0.03247 -0.03241 3.10995 Item Value Threshold Converged? Maximum Force 0.002466 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.096721 0.001800 NO RMS Displacement 0.025590 0.001200 NO Predicted change in Energy=-3.527545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326106 0.687230 -0.659301 2 6 0 1.370747 1.342774 0.123288 3 6 0 1.427470 -1.365132 0.169548 4 6 0 2.347618 -0.705904 -0.639209 5 1 0 2.928049 1.242926 -1.392473 6 1 0 2.959891 -1.263120 -1.363165 7 6 0 -0.258958 0.714877 -1.068191 8 1 0 0.073662 1.362887 -1.884765 9 6 0 -0.275166 -0.695851 -1.094039 10 1 0 0.093483 -1.334037 -1.897496 11 1 0 1.260926 -2.448114 0.060913 12 1 0 1.234288 2.433646 0.030102 13 6 0 0.997700 -0.761657 1.459367 14 1 0 -0.019458 -1.145428 1.746376 15 1 0 1.708451 -1.124529 2.254114 16 6 0 0.994438 0.760637 1.445377 17 1 0 -0.013265 1.143644 1.764054 18 1 0 1.733250 1.140760 2.204524 19 8 0 -2.032119 0.001270 0.319359 20 6 0 -1.395349 -1.135488 -0.222870 21 8 0 -1.862604 -2.214624 0.104571 22 6 0 -1.385610 1.142470 -0.188434 23 8 0 -1.840928 2.220070 0.159455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398175 0.000000 3 C 2.388875 2.708895 0.000000 4 C 1.393444 2.394318 1.391166 0.000000 5 H 1.099398 2.175475 3.390223 2.168466 0.000000 6 H 2.168173 3.394938 2.169776 1.099764 2.506420 7 C 2.617349 2.114194 2.949996 2.999480 3.246692 8 H 2.651751 2.390630 3.673566 3.316954 2.899011 9 C 2.978007 2.889101 2.223412 2.661948 3.756129 10 H 3.256264 3.588912 2.460317 2.656871 3.864007 11 H 3.388760 3.792991 1.101085 2.169416 4.302953 12 H 2.171937 1.103316 3.806242 3.397683 2.512042 13 C 2.890102 2.520496 1.487453 2.495878 3.984670 14 H 3.827216 3.279974 2.151338 3.389284 4.923861 15 H 3.485965 3.277506 2.117133 2.992507 4.515513 16 C 2.491666 1.492786 2.516774 2.885713 3.467686 17 H 3.399062 2.155750 3.303350 3.843211 4.315652 18 H 2.959503 2.122206 3.242549 3.445930 3.791618 19 O 4.519120 3.663001 3.722668 4.538838 5.392156 20 C 4.166774 3.729999 2.859202 3.790473 5.071153 21 O 5.152626 4.807285 3.398595 4.533808 6.094764 22 C 3.769058 2.781150 3.785451 4.190069 4.479671 23 O 4.514879 3.329537 4.851413 5.171374 5.109445 6 7 8 9 10 6 H 0.000000 7 C 3.789521 0.000000 8 H 3.936788 1.094233 0.000000 9 C 3.295424 1.411057 2.232785 0.000000 10 H 2.916647 2.238305 2.697027 1.090288 0.000000 11 H 2.513700 3.686385 4.440606 2.600753 2.537608 12 H 4.311029 2.527884 2.481993 3.651834 4.383207 13 C 3.473952 3.185576 4.068262 2.853839 3.523316 14 H 4.308087 3.382289 4.414238 2.887120 3.650497 15 H 3.830145 4.276894 5.098048 3.915179 4.459582 16 C 3.980767 2.809114 3.507190 3.190907 4.046502 17 H 4.940817 2.875034 3.656433 3.408963 4.422358 18 H 4.473443 3.854988 4.418807 4.276376 5.063597 19 O 5.417540 2.361913 3.338634 2.360203 3.348982 20 C 4.503852 2.330193 3.340923 1.485606 2.249537 21 O 5.129919 3.539637 4.528264 2.502658 2.934277 22 C 5.103943 1.492030 2.248465 2.330800 3.352864 23 O 6.123631 2.505065 2.929036 3.539132 4.539237 11 12 13 14 15 11 H 0.000000 12 H 4.881930 0.000000 13 C 2.206603 3.508381 0.000000 14 H 2.485389 4.162601 1.124395 0.000000 15 H 2.600440 4.222756 1.126261 1.801084 0.000000 16 C 3.504831 2.204425 1.522363 2.179832 2.172032 17 H 4.174324 2.495413 2.178316 2.289148 2.889476 18 H 4.206920 2.578493 2.171517 2.916940 2.265968 19 O 4.112229 4.082835 3.325881 2.720680 4.359193 20 C 2.976460 4.440462 2.948959 2.402312 3.971038 21 O 3.132549 5.585938 3.482517 2.689961 4.308280 22 C 4.467507 2.928952 3.467148 3.293074 4.547366 23 O 5.605636 3.085337 4.317208 4.142783 5.307733 16 17 18 19 20 16 C 0.000000 17 H 1.124151 0.000000 18 H 1.125451 1.801204 0.000000 19 O 3.317319 2.732752 4.362372 0.000000 20 C 3.476985 3.324525 4.567459 1.411279 0.000000 21 O 4.337353 4.177548 5.347763 2.232724 1.220688 22 C 2.912003 2.386533 3.931099 1.406473 2.278239 23 O 3.438436 2.659659 4.256990 2.232756 3.406535 21 22 23 21 O 0.000000 22 C 3.403448 0.000000 23 O 4.435087 1.220477 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292711 0.707017 -0.668213 2 6 0 1.324212 1.357764 0.102133 3 6 0 1.408826 -1.349024 0.167351 4 6 0 2.328602 -0.685647 -0.638430 5 1 0 2.894775 1.264040 -1.400278 6 1 0 2.952540 -1.241279 -1.353591 7 6 0 -0.289083 0.704771 -1.098157 8 1 0 0.043399 1.350712 -1.916425 9 6 0 -0.290350 -0.706192 -1.114495 10 1 0 0.091480 -1.345881 -1.910568 11 1 0 1.254488 -2.434402 0.064776 12 1 0 1.177136 2.446490 0.000395 13 6 0 0.962280 -0.741404 1.449502 14 1 0 -0.053122 -1.133883 1.730899 15 1 0 1.670278 -1.091424 2.252427 16 6 0 0.943238 0.780644 1.425085 17 1 0 -0.070973 1.155194 1.732985 18 1 0 1.671829 1.173614 2.187561 19 8 0 -2.065948 -0.018028 0.279865 20 6 0 -1.412945 -1.151673 -0.249422 21 8 0 -1.871561 -2.233420 0.081599 22 6 0 -1.427271 1.126442 -0.230474 23 8 0 -1.896635 2.201527 0.106354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214830 0.8836336 0.6773298 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8704014835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Exo_TS_From_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.003006 0.002907 -0.006023 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500441015309E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201452 0.002846522 -0.000493553 2 6 0.002455515 0.000428022 0.002531475 3 6 -0.004210154 -0.000381615 -0.001765328 4 6 0.000460921 -0.001703909 -0.001636107 5 1 0.000155686 0.000204311 0.000050341 6 1 0.000255739 -0.000088439 0.000145001 7 6 -0.000341146 0.000782823 -0.000890173 8 1 -0.000468408 -0.000283965 -0.000279091 9 6 0.001950243 -0.000392336 0.004041812 10 1 0.000263828 -0.000251475 -0.000272380 11 1 0.000224360 -0.000640049 0.000327351 12 1 -0.000907153 -0.000393053 -0.000567484 13 6 0.000063773 0.000312996 0.000489387 14 1 0.000179695 -0.000055634 0.000346014 15 1 -0.000048502 0.000130947 0.000019035 16 6 -0.000579480 -0.000182164 -0.000662624 17 1 0.000363591 0.000076527 0.000491604 18 1 0.000167561 -0.000017326 -0.000057871 19 8 -0.000498645 -0.000630570 0.000049044 20 6 0.000142631 -0.000554453 -0.001006834 21 8 0.000188916 -0.000159127 0.000096800 22 6 -0.000030524 0.000572786 -0.000996894 23 8 0.000010103 0.000379180 0.000040475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004210154 RMS 0.001059686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002602773 RMS 0.000446652 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05863 0.00123 0.00396 0.00789 0.00877 Eigenvalues --- 0.01146 0.01292 0.01383 0.01962 0.02270 Eigenvalues --- 0.02464 0.02615 0.02858 0.03244 0.03604 Eigenvalues --- 0.03697 0.03780 0.04110 0.04299 0.04425 Eigenvalues --- 0.04442 0.04753 0.04930 0.05318 0.06569 Eigenvalues --- 0.06858 0.07328 0.07795 0.08149 0.08311 Eigenvalues --- 0.08874 0.09432 0.09745 0.10390 0.12225 Eigenvalues --- 0.13488 0.15093 0.16906 0.18319 0.28576 Eigenvalues --- 0.31044 0.32284 0.32358 0.33453 0.36244 Eigenvalues --- 0.38398 0.39384 0.39831 0.40622 0.41285 Eigenvalues --- 0.41438 0.41989 0.42814 0.43496 0.44021 Eigenvalues --- 0.46397 0.48022 0.48919 0.54443 0.60834 Eigenvalues --- 0.72798 1.19379 1.20617 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.56708 0.55074 -0.14256 0.13561 -0.13304 D34 D64 D3 D33 D20 1 0.13231 0.12485 -0.12298 0.12142 0.11836 RFO step: Lambda0=1.903667056D-05 Lambda=-7.14019835D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01451160 RMS(Int)= 0.00020427 Iteration 2 RMS(Cart)= 0.00019661 RMS(Int)= 0.00012999 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64217 -0.00004 0.00000 -0.00715 -0.00705 2.63512 R2 2.63323 0.00215 0.00000 0.00694 0.00706 2.64029 R3 2.07756 0.00015 0.00000 0.00017 0.00017 2.07773 R4 3.99525 0.00133 0.00000 0.10420 0.10416 4.09941 R5 2.08497 -0.00023 0.00000 -0.00180 -0.00180 2.08316 R6 2.82096 0.00014 0.00000 -0.00540 -0.00539 2.81557 R7 2.62892 0.00161 0.00000 0.00570 0.00571 2.63463 R8 4.20164 -0.00260 0.00000 -0.09444 -0.09444 4.10720 R9 2.08075 0.00056 0.00000 0.00247 0.00247 2.08322 R10 2.81088 0.00083 0.00000 0.00433 0.00428 2.81516 R11 2.07825 0.00009 0.00000 -0.00044 -0.00044 2.07781 R12 2.06780 -0.00010 0.00000 -0.00306 -0.00306 2.06474 R13 2.66651 0.00108 0.00000 -0.00143 -0.00144 2.66507 R14 2.81953 -0.00014 0.00000 -0.00638 -0.00639 2.81314 R15 2.06035 0.00044 0.00000 0.00414 0.00414 2.06449 R16 2.80739 -0.00058 0.00000 0.00490 0.00494 2.81233 R17 2.12480 -0.00006 0.00000 -0.00047 -0.00047 2.12432 R18 2.12833 -0.00006 0.00000 -0.00030 -0.00030 2.12803 R19 2.87685 0.00036 0.00000 -0.00036 -0.00041 2.87644 R20 2.12434 -0.00016 0.00000 -0.00022 -0.00022 2.12411 R21 2.12679 0.00007 0.00000 0.00138 0.00138 2.12818 R22 2.66693 0.00015 0.00000 -0.00326 -0.00329 2.66364 R23 2.65785 0.00087 0.00000 0.00550 0.00544 2.66328 R24 2.30677 0.00009 0.00000 -0.00019 -0.00019 2.30658 R25 2.30637 0.00034 0.00000 0.00015 0.00015 2.30652 A1 2.06148 -0.00035 0.00000 -0.00046 -0.00029 2.06119 A2 2.10645 0.00009 0.00000 0.00196 0.00187 2.10831 A3 2.10192 0.00026 0.00000 -0.00089 -0.00098 2.10094 A4 1.64288 -0.00045 0.00000 -0.02210 -0.02198 1.62090 A5 2.09532 -0.00035 0.00000 0.00756 0.00680 2.10212 A6 2.07730 0.00041 0.00000 0.01155 0.01096 2.08826 A7 1.72208 -0.00001 0.00000 -0.01939 -0.01928 1.70280 A8 1.76093 0.00006 0.00000 -0.01823 -0.01807 1.74285 A9 2.01440 0.00012 0.00000 0.00847 0.00776 2.02215 A10 1.60427 -0.00025 0.00000 0.01341 0.01344 1.61771 A11 2.10454 -0.00004 0.00000 -0.00168 -0.00190 2.10264 A12 2.09782 -0.00025 0.00000 -0.00675 -0.00715 2.09066 A13 1.69529 0.00004 0.00000 0.00763 0.00764 1.70293 A14 1.72078 0.00051 0.00000 0.01849 0.01866 1.73944 A15 2.02739 0.00018 0.00000 -0.00528 -0.00558 2.02181 A16 2.06228 -0.00020 0.00000 -0.00095 -0.00087 2.06141 A17 2.10094 0.00018 0.00000 0.00016 0.00012 2.10107 A18 2.10695 0.00006 0.00000 0.00105 0.00101 2.10797 A19 1.58116 0.00024 0.00000 -0.01497 -0.01487 1.56629 A20 1.89241 -0.00058 0.00000 -0.01723 -0.01732 1.87509 A21 1.73621 0.00061 0.00000 0.00095 0.00100 1.73721 A22 2.19185 0.00026 0.00000 0.00770 0.00729 2.19914 A23 2.09421 -0.00023 0.00000 0.00691 0.00672 2.10093 A24 1.86361 -0.00017 0.00000 0.00325 0.00324 1.86685 A25 1.85640 0.00082 0.00000 0.01846 0.01837 1.87477 A26 1.55447 -0.00061 0.00000 0.00835 0.00850 1.56297 A27 1.72650 0.00011 0.00000 0.00840 0.00840 1.73490 A28 2.20783 0.00003 0.00000 -0.00751 -0.00788 2.19995 A29 1.86898 0.00018 0.00000 -0.00169 -0.00180 1.86718 A30 2.11048 -0.00035 0.00000 -0.00733 -0.00757 2.10291 A31 1.92223 0.00006 0.00000 0.00102 0.00104 1.92327 A32 1.87427 0.00013 0.00000 -0.00012 -0.00016 1.87412 A33 1.98051 0.00000 0.00000 0.00074 0.00076 1.98127 A34 1.85542 -0.00010 0.00000 -0.00064 -0.00064 1.85478 A35 1.91953 -0.00003 0.00000 0.00076 0.00073 1.92026 A36 1.90711 -0.00006 0.00000 -0.00191 -0.00190 1.90522 A37 1.97964 0.00034 0.00000 0.00128 0.00137 1.98101 A38 1.92216 0.00032 0.00000 0.00247 0.00241 1.92457 A39 1.87570 -0.00041 0.00000 -0.00323 -0.00324 1.87246 A40 1.91772 -0.00041 0.00000 0.00232 0.00228 1.92000 A41 1.90724 0.00019 0.00000 -0.00173 -0.00176 1.90548 A42 1.85685 -0.00006 0.00000 -0.00146 -0.00145 1.85540 A43 1.88330 0.00005 0.00000 0.00019 0.00013 1.88343 A44 1.90409 0.00005 0.00000 -0.00055 -0.00049 1.90359 A45 2.35681 -0.00020 0.00000 -0.00323 -0.00326 2.35355 A46 2.02228 0.00015 0.00000 0.00379 0.00376 2.02605 A47 1.90440 -0.00012 0.00000 -0.00084 -0.00085 1.90355 A48 2.35014 -0.00013 0.00000 0.00305 0.00306 2.35320 A49 2.02863 0.00025 0.00000 -0.00221 -0.00220 2.02643 D1 -1.20966 0.00013 0.00000 0.01211 0.01213 -1.19753 D2 -2.99853 0.00049 0.00000 0.04678 0.04684 -2.95169 D3 0.62079 0.00003 0.00000 -0.01968 -0.01977 0.60102 D4 1.75793 0.00012 0.00000 0.01593 0.01596 1.77390 D5 -0.03093 0.00048 0.00000 0.05061 0.05067 0.01974 D6 -2.69480 0.00002 0.00000 -0.01585 -0.01593 -2.71073 D7 -0.01231 0.00003 0.00000 0.01353 0.01352 0.00121 D8 2.95790 0.00026 0.00000 0.01538 0.01539 2.97329 D9 -2.98037 0.00006 0.00000 0.00942 0.00941 -2.97097 D10 -0.01016 0.00029 0.00000 0.01127 0.01128 0.00111 D11 -1.21386 0.00049 0.00000 0.01257 0.01249 -1.20136 D12 1.02164 0.00072 0.00000 0.00977 0.00980 1.03144 D13 2.96508 0.00061 0.00000 0.00841 0.00846 2.97354 D14 0.90252 0.00003 0.00000 0.01199 0.01192 0.91444 D15 3.13802 0.00026 0.00000 0.00919 0.00922 -3.13594 D16 -1.20173 0.00015 0.00000 0.00783 0.00789 -1.19384 D17 2.96426 0.00017 0.00000 0.01008 0.00990 2.97417 D18 -1.08343 0.00040 0.00000 0.00728 0.00721 -1.07622 D19 0.86001 0.00029 0.00000 0.00593 0.00587 0.86588 D20 -0.60923 -0.00014 0.00000 0.02817 0.02825 -0.58098 D21 -2.76656 -0.00010 0.00000 0.02231 0.02240 -2.74416 D22 1.50087 0.00003 0.00000 0.02455 0.02466 1.52553 D23 1.15339 -0.00051 0.00000 -0.00546 -0.00550 1.14788 D24 -1.00394 -0.00047 0.00000 -0.01132 -0.01135 -1.01529 D25 -3.01970 -0.00035 0.00000 -0.00908 -0.00909 -3.02880 D26 2.98862 -0.00045 0.00000 -0.03500 -0.03510 2.95353 D27 0.83129 -0.00041 0.00000 -0.04086 -0.04094 0.79035 D28 -1.18447 -0.00029 0.00000 -0.03862 -0.03868 -1.22315 D29 1.17863 0.00043 0.00000 0.01634 0.01637 1.19501 D30 -1.79096 0.00019 0.00000 0.01457 0.01459 -1.77637 D31 2.91428 0.00032 0.00000 0.03314 0.03318 2.94746 D32 -0.05532 0.00008 0.00000 0.03138 0.03140 -0.02392 D33 -0.58583 0.00002 0.00000 -0.01227 -0.01226 -0.59810 D34 2.72776 -0.00022 0.00000 -0.01403 -0.01405 2.71371 D35 -1.04640 -0.00010 0.00000 0.00551 0.00559 -1.04082 D36 1.18705 -0.00011 0.00000 0.00438 0.00443 1.19148 D37 -2.98121 -0.00056 0.00000 -0.00098 -0.00104 -2.98225 D38 3.12240 -0.00002 0.00000 0.00411 0.00420 3.12660 D39 -0.92733 -0.00004 0.00000 0.00297 0.00304 -0.92428 D40 1.18759 -0.00049 0.00000 -0.00238 -0.00242 1.18517 D41 1.06425 -0.00034 0.00000 0.00366 0.00377 1.06803 D42 -2.98547 -0.00035 0.00000 0.00252 0.00261 -2.98286 D43 -0.87055 -0.00080 0.00000 -0.00283 -0.00285 -0.87340 D44 2.70490 0.00017 0.00000 0.02442 0.02438 2.72929 D45 -1.56497 0.00016 0.00000 0.02412 0.02408 -1.54089 D46 0.54452 0.00016 0.00000 0.02209 0.02207 0.56658 D47 1.00666 0.00022 0.00000 -0.00107 -0.00103 1.00563 D48 3.01997 0.00020 0.00000 -0.00136 -0.00133 3.01863 D49 -1.15373 0.00021 0.00000 -0.00339 -0.00335 -1.15708 D50 -0.77995 -0.00016 0.00000 -0.01833 -0.01827 -0.79822 D51 1.23336 -0.00017 0.00000 -0.01863 -0.01858 1.21478 D52 -2.94033 -0.00017 0.00000 -0.02066 -0.02059 -2.96093 D53 0.01213 -0.00003 0.00000 -0.00669 -0.00668 0.00545 D54 -1.75606 0.00009 0.00000 -0.02938 -0.02923 -1.78529 D55 1.84525 0.00048 0.00000 0.00936 0.00939 1.85464 D56 1.83749 -0.00006 0.00000 -0.03689 -0.03703 1.80046 D57 0.06930 0.00007 0.00000 -0.05957 -0.05958 0.00972 D58 -2.61257 0.00045 0.00000 -0.02083 -0.02095 -2.63353 D59 -1.84426 -0.00041 0.00000 -0.00208 -0.00209 -1.84634 D60 2.67074 -0.00028 0.00000 -0.02477 -0.02464 2.64610 D61 -0.01113 0.00011 0.00000 0.01397 0.01399 0.00285 D62 -1.94184 0.00036 0.00000 0.00139 0.00147 -1.94037 D63 1.20495 0.00033 0.00000 -0.00087 -0.00081 1.20413 D64 2.66187 -0.00023 0.00000 0.01686 0.01686 2.67873 D65 -0.47454 -0.00026 0.00000 0.01460 0.01459 -0.45995 D66 0.02422 -0.00008 0.00000 -0.01598 -0.01600 0.00822 D67 -3.11218 -0.00011 0.00000 -0.01825 -0.01828 -3.13046 D68 1.91942 0.00087 0.00000 0.01502 0.01497 1.93439 D69 -1.22725 0.00072 0.00000 0.01775 0.01771 -1.20953 D70 -0.00532 -0.00010 0.00000 -0.00775 -0.00771 -0.01304 D71 3.13120 -0.00026 0.00000 -0.00501 -0.00498 3.12622 D72 -2.71813 0.00015 0.00000 0.02856 0.02854 -2.68959 D73 0.41839 0.00000 0.00000 0.03129 0.03128 0.44967 D74 0.04020 -0.00028 0.00000 -0.03073 -0.03068 0.00953 D75 2.19996 0.00008 0.00000 -0.02480 -0.02477 2.17519 D76 -2.05202 -0.00011 0.00000 -0.02625 -0.02624 -2.07826 D77 -2.12165 -0.00034 0.00000 -0.03320 -0.03316 -2.15481 D78 0.03810 0.00002 0.00000 -0.02727 -0.02726 0.01085 D79 2.06930 -0.00017 0.00000 -0.02871 -0.02872 2.04058 D80 2.13110 -0.00017 0.00000 -0.03175 -0.03171 2.09939 D81 -1.99233 0.00019 0.00000 -0.02582 -0.02580 -2.01813 D82 0.03887 0.00000 0.00000 -0.02726 -0.02727 0.01161 D83 0.02056 0.00005 0.00000 -0.00238 -0.00239 0.01817 D84 -3.11706 0.00017 0.00000 -0.00450 -0.00453 -3.12158 D85 -0.02753 0.00001 0.00000 0.01113 0.01114 -0.01638 D86 3.10995 0.00004 0.00000 0.01294 0.01296 3.12291 Item Value Threshold Converged? Maximum Force 0.002603 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.057476 0.001800 NO RMS Displacement 0.014543 0.001200 NO Predicted change in Energy=-3.692184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334791 0.696595 -0.652750 2 6 0 1.401162 1.355372 0.146514 3 6 0 1.400962 -1.355453 0.152574 4 6 0 2.335042 -0.700582 -0.648921 5 1 0 2.940087 1.250668 -1.384526 6 1 0 2.941332 -1.258575 -1.376950 7 6 0 -0.267617 0.705936 -1.077954 8 1 0 0.082414 1.350224 -1.887999 9 6 0 -0.265972 -0.704355 -1.080808 10 1 0 0.093170 -1.345185 -1.889427 11 1 0 1.241053 -2.441474 0.051326 12 1 0 1.243801 2.441427 0.042006 13 6 0 0.995953 -0.758201 1.455844 14 1 0 -0.017789 -1.138202 1.758544 15 1 0 1.718210 -1.130612 2.235437 16 6 0 1.002991 0.763927 1.454779 17 1 0 -0.003848 1.153390 1.767896 18 1 0 1.737647 1.130995 2.225383 19 8 0 -2.043252 -0.004365 0.306082 20 6 0 -1.394533 -1.142075 -0.215041 21 8 0 -1.853969 -2.222237 0.119628 22 6 0 -1.395151 1.137171 -0.206876 23 8 0 -1.853865 2.214919 0.136346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394444 0.000000 3 C 2.394052 2.710831 0.000000 4 C 1.397182 2.394116 1.394187 0.000000 5 H 1.099489 2.173324 3.394620 2.171306 0.000000 6 H 2.171416 3.394964 2.172917 1.099532 2.509255 7 C 2.636933 2.169312 2.923642 2.989347 3.268041 8 H 2.650712 2.424534 3.636371 3.288685 2.903393 9 C 2.984939 2.920296 2.173437 2.636630 3.767383 10 H 3.274614 3.626142 2.424910 2.642036 3.885655 11 H 3.396979 3.801412 1.102391 2.172065 4.310487 12 H 2.171954 1.102362 3.801739 3.397117 2.516006 13 C 2.890517 2.519073 1.489716 2.495298 3.985337 14 H 3.836072 3.290892 2.153878 3.394586 4.933013 15 H 3.472820 3.262550 2.118849 2.980760 4.501956 16 C 2.493973 1.489934 2.519105 2.888719 3.471442 17 H 3.396678 2.154932 3.298037 3.840394 4.314392 18 H 2.971353 2.117844 3.254584 3.460228 3.806787 19 O 4.536294 3.706526 3.702920 4.534998 5.409892 20 C 4.180928 3.766149 2.827625 3.780595 5.087421 21 O 5.163512 4.836929 3.368527 4.522600 6.107906 22 C 3.782245 2.826988 3.763061 4.181755 4.493777 23 O 4.524690 3.366619 4.831327 5.163693 5.121016 6 7 8 9 10 6 H 0.000000 7 C 3.774395 0.000000 8 H 3.903897 1.092612 0.000000 9 C 3.268280 1.410294 2.234776 0.000000 10 H 2.895195 2.235118 2.695431 1.092479 0.000000 11 H 2.515983 3.668453 4.413661 2.563286 2.507190 12 H 4.311040 2.559419 2.502890 3.665524 4.403727 13 C 3.472692 3.187545 4.057252 2.833717 3.514313 14 H 4.313027 3.392489 4.415832 2.883008 3.655522 15 H 3.815985 4.277263 5.082627 3.887950 4.438614 16 C 3.983261 2.834175 3.516442 3.193011 4.057072 17 H 4.937785 2.892863 3.662206 3.411017 4.430384 18 H 4.487283 3.887647 4.439343 4.279473 5.076163 19 O 5.408485 2.360712 3.341760 2.360545 3.344003 20 C 4.490360 2.330173 3.345403 1.488221 2.249018 21 O 5.115007 3.539055 4.532397 2.503347 2.932042 22 C 5.090555 1.488648 2.248280 2.330240 3.347860 23 O 6.111394 2.503545 2.931696 3.539071 4.535310 11 12 13 14 15 11 H 0.000000 12 H 4.882911 0.000000 13 C 2.205936 3.506849 0.000000 14 H 2.489537 4.165556 1.124144 0.000000 15 H 2.591598 4.218491 1.126104 1.800327 0.000000 16 C 3.507271 2.206337 1.522145 2.179991 2.170310 17 H 4.173661 2.488848 2.179716 2.291653 2.898404 18 H 4.211374 2.593888 2.170567 2.906672 2.261712 19 O 4.097690 4.105649 3.335714 2.738199 4.374865 20 C 2.950543 4.457395 2.941707 2.406341 3.961584 21 O 3.103528 5.599283 3.471444 2.689374 4.292872 22 C 4.452296 2.954165 3.474831 3.307163 4.560784 23 O 5.591757 3.107369 4.324579 4.152845 5.325268 16 17 18 19 20 16 C 0.000000 17 H 1.124032 0.000000 18 H 1.126183 1.800721 0.000000 19 O 3.345052 2.763416 4.389528 0.000000 20 C 3.488447 3.336946 4.575267 1.409535 0.000000 21 O 4.343043 4.187433 5.345846 2.233730 1.220587 22 C 2.941342 2.415722 3.966150 1.409349 2.279261 23 O 3.464862 2.685398 4.293940 2.233808 3.406445 21 22 23 21 O 0.000000 22 C 3.406280 0.000000 23 O 4.437188 1.220557 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309626 0.688451 -0.665608 2 6 0 1.373990 1.352995 0.126503 3 6 0 1.366148 -1.357773 0.143280 4 6 0 2.305935 -0.708695 -0.656254 5 1 0 2.920014 1.237926 -1.396621 6 1 0 2.914174 -1.271261 -1.379119 7 6 0 -0.290656 0.703363 -1.103476 8 1 0 0.065104 1.343454 -1.914352 9 6 0 -0.292957 -0.706927 -1.100744 10 1 0 0.068297 -1.351959 -1.905070 11 1 0 1.203682 -2.443737 0.045552 12 1 0 1.220188 2.439062 0.016938 13 6 0 0.956510 -0.754228 1.442197 14 1 0 -0.059749 -1.130195 1.741472 15 1 0 1.673934 -1.125555 2.226754 16 6 0 0.967828 0.767859 1.435147 17 1 0 -0.039418 1.161368 1.741831 18 1 0 1.699770 1.135930 2.207852 19 8 0 -2.074961 0.003514 0.274721 20 6 0 -1.426924 -1.138059 -0.238743 21 8 0 -1.891006 -2.215599 0.097960 22 6 0 -1.421180 1.141194 -0.239594 23 8 0 -1.878523 2.221571 0.097133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200705 0.8815151 0.6758516 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6100142860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Exo_TS_From_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000250 -0.001043 0.005791 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504145907592E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286389 -0.000184314 0.000033509 2 6 0.000465830 0.000121646 0.000075299 3 6 0.000289946 -0.000073866 -0.000004038 4 6 -0.000261053 0.000166352 0.000086838 5 1 0.000000794 0.000012364 0.000052819 6 1 -0.000013500 0.000013285 0.000042507 7 6 -0.000227756 -0.000567025 0.000072092 8 1 0.000152556 -0.000028002 0.000102738 9 6 -0.000255540 0.000527207 0.000056543 10 1 -0.000090763 0.000042628 -0.000013808 11 1 -0.000003091 0.000093553 -0.000005473 12 1 -0.000079345 -0.000079749 0.000002486 13 6 0.000005591 0.000054163 -0.000040763 14 1 0.000088365 0.000017341 0.000142513 15 1 0.000044258 -0.000007247 -0.000049179 16 6 -0.000035081 -0.000038798 -0.000127660 17 1 0.000047049 0.000013859 -0.000001809 18 1 -0.000029933 -0.000023022 0.000006150 19 8 -0.000108610 0.000010136 -0.000016802 20 6 0.000145554 -0.000247979 -0.000117854 21 8 0.000025170 0.000027524 -0.000046927 22 6 0.000122612 0.000165287 -0.000225512 23 8 0.000003336 -0.000015341 -0.000023670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567025 RMS 0.000152785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355947 RMS 0.000079265 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05918 0.00120 0.00396 0.00872 0.00894 Eigenvalues --- 0.01154 0.01295 0.01385 0.01958 0.02273 Eigenvalues --- 0.02466 0.02616 0.02857 0.03252 0.03624 Eigenvalues --- 0.03698 0.03798 0.04111 0.04299 0.04426 Eigenvalues --- 0.04450 0.04760 0.04931 0.05325 0.06575 Eigenvalues --- 0.06885 0.07336 0.07797 0.08150 0.08318 Eigenvalues --- 0.08876 0.09448 0.09757 0.10399 0.12226 Eigenvalues --- 0.13487 0.15096 0.16899 0.18325 0.28578 Eigenvalues --- 0.31053 0.32284 0.32358 0.33453 0.36252 Eigenvalues --- 0.38408 0.39390 0.39833 0.40627 0.41287 Eigenvalues --- 0.41440 0.41990 0.42817 0.43503 0.44023 Eigenvalues --- 0.46420 0.48023 0.48925 0.54445 0.60876 Eigenvalues --- 0.72822 1.19380 1.20618 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D60 1 0.57227 0.54399 -0.14393 -0.13740 0.13397 D34 D64 D3 D20 D33 1 0.13276 0.12734 -0.12471 0.12052 0.11977 RFO step: Lambda0=1.145584694D-06 Lambda=-1.86498935D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00839727 RMS(Int)= 0.00003706 Iteration 2 RMS(Cart)= 0.00004504 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63512 -0.00032 0.00000 -0.00013 -0.00013 2.63499 R2 2.64029 -0.00029 0.00000 -0.00123 -0.00123 2.63906 R3 2.07773 -0.00003 0.00000 0.00000 0.00000 2.07773 R4 4.09941 0.00014 0.00000 0.00078 0.00078 4.10018 R5 2.08316 -0.00007 0.00000 -0.00009 -0.00009 2.08307 R6 2.81557 -0.00008 0.00000 -0.00038 -0.00038 2.81519 R7 2.63463 -0.00029 0.00000 0.00047 0.00047 2.63511 R8 4.10720 0.00022 0.00000 -0.00646 -0.00646 4.10074 R9 2.08322 -0.00009 0.00000 -0.00030 -0.00030 2.08291 R10 2.81516 0.00001 0.00000 0.00029 0.00029 2.81544 R11 2.07781 -0.00004 0.00000 -0.00010 -0.00010 2.07771 R12 2.06474 -0.00004 0.00000 0.00004 0.00004 2.06478 R13 2.66507 -0.00036 0.00000 -0.00077 -0.00077 2.66430 R14 2.81314 -0.00016 0.00000 -0.00080 -0.00080 2.81234 R15 2.06449 -0.00004 0.00000 0.00034 0.00034 2.06483 R16 2.81233 -0.00016 0.00000 0.00016 0.00016 2.81249 R17 2.12432 -0.00005 0.00000 -0.00042 -0.00042 2.12391 R18 2.12803 0.00000 0.00000 0.00024 0.00024 2.12827 R19 2.87644 -0.00003 0.00000 -0.00018 -0.00018 2.87626 R20 2.12411 -0.00004 0.00000 0.00004 0.00004 2.12415 R21 2.12818 -0.00002 0.00000 -0.00019 -0.00019 2.12799 R22 2.66364 0.00007 0.00000 0.00037 0.00037 2.66400 R23 2.66328 0.00008 0.00000 0.00052 0.00052 2.66381 R24 2.30658 -0.00005 0.00000 -0.00015 -0.00015 2.30643 R25 2.30652 -0.00002 0.00000 -0.00004 -0.00004 2.30648 A1 2.06119 0.00005 0.00000 0.00054 0.00053 2.06173 A2 2.10831 -0.00005 0.00000 -0.00084 -0.00083 2.10748 A3 2.10094 0.00000 0.00000 0.00026 0.00026 2.10120 A4 1.62090 -0.00015 0.00000 -0.00313 -0.00313 1.61778 A5 2.10212 0.00002 0.00000 0.00077 0.00077 2.10289 A6 2.08826 -0.00001 0.00000 0.00163 0.00162 2.08988 A7 1.70280 -0.00001 0.00000 -0.00004 -0.00004 1.70277 A8 1.74285 0.00013 0.00000 -0.00143 -0.00144 1.74141 A9 2.02215 0.00000 0.00000 -0.00053 -0.00053 2.02162 A10 1.61771 -0.00013 0.00000 0.00097 0.00098 1.61869 A11 2.10264 0.00000 0.00000 0.00039 0.00039 2.10303 A12 2.09066 -0.00004 0.00000 -0.00275 -0.00277 2.08790 A13 1.70293 -0.00002 0.00000 0.00030 0.00030 1.70323 A14 1.73944 0.00017 0.00000 0.00372 0.00371 1.74315 A15 2.02181 0.00003 0.00000 0.00042 0.00042 2.02223 A16 2.06141 0.00008 0.00000 0.00000 0.00000 2.06141 A17 2.10107 -0.00003 0.00000 0.00039 0.00040 2.10146 A18 2.10797 -0.00005 0.00000 -0.00020 -0.00019 2.10777 A19 1.56629 -0.00011 0.00000 -0.00395 -0.00394 1.56235 A20 1.87509 0.00006 0.00000 0.00056 0.00054 1.87563 A21 1.73721 0.00007 0.00000 0.00120 0.00120 1.73841 A22 2.19914 -0.00001 0.00000 -0.00017 -0.00017 2.19897 A23 2.10093 -0.00005 0.00000 0.00115 0.00114 2.10207 A24 1.86685 0.00004 0.00000 0.00040 0.00040 1.86725 A25 1.87477 -0.00007 0.00000 0.00016 0.00014 1.87491 A26 1.56297 0.00001 0.00000 0.00204 0.00205 1.56503 A27 1.73490 0.00007 0.00000 0.00561 0.00562 1.74051 A28 2.19995 -0.00003 0.00000 -0.00172 -0.00172 2.19823 A29 1.86718 0.00012 0.00000 0.00034 0.00033 1.86750 A30 2.10291 -0.00010 0.00000 -0.00250 -0.00252 2.10039 A31 1.92327 0.00009 0.00000 0.00175 0.00176 1.92503 A32 1.87412 -0.00001 0.00000 -0.00200 -0.00199 1.87213 A33 1.98127 -0.00007 0.00000 0.00043 0.00038 1.98165 A34 1.85478 -0.00003 0.00000 -0.00006 -0.00007 1.85471 A35 1.92026 -0.00001 0.00000 -0.00021 -0.00020 1.92006 A36 1.90522 0.00004 0.00000 0.00000 0.00001 1.90523 A37 1.98101 -0.00002 0.00000 -0.00019 -0.00023 1.98078 A38 1.92457 0.00004 0.00000 -0.00124 -0.00123 1.92333 A39 1.87246 -0.00002 0.00000 0.00135 0.00136 1.87383 A40 1.92000 0.00000 0.00000 0.00044 0.00045 1.92045 A41 1.90548 0.00001 0.00000 -0.00031 -0.00029 1.90519 A42 1.85540 -0.00001 0.00000 -0.00002 -0.00002 1.85538 A43 1.88343 -0.00007 0.00000 0.00019 0.00018 1.88361 A44 1.90359 -0.00007 0.00000 -0.00059 -0.00059 1.90300 A45 2.35355 0.00000 0.00000 0.00025 0.00025 2.35379 A46 2.02605 0.00007 0.00000 0.00034 0.00034 2.02639 A47 1.90355 -0.00002 0.00000 -0.00028 -0.00028 1.90327 A48 2.35320 0.00000 0.00000 0.00036 0.00036 2.35356 A49 2.02643 0.00002 0.00000 -0.00008 -0.00008 2.02635 D1 -1.19753 -0.00006 0.00000 0.00185 0.00186 -1.19567 D2 -2.95169 0.00004 0.00000 0.00368 0.00368 -2.94801 D3 0.60102 0.00001 0.00000 -0.00138 -0.00139 0.59963 D4 1.77390 -0.00003 0.00000 0.00161 0.00162 1.77552 D5 0.01974 0.00006 0.00000 0.00344 0.00344 0.02318 D6 -2.71073 0.00003 0.00000 -0.00162 -0.00163 -2.71236 D7 0.00121 0.00001 0.00000 -0.00303 -0.00302 -0.00182 D8 2.97329 0.00002 0.00000 -0.00174 -0.00174 2.97155 D9 -2.97097 -0.00001 0.00000 -0.00268 -0.00267 -2.97364 D10 0.00111 0.00000 0.00000 -0.00139 -0.00139 -0.00028 D11 -1.20136 0.00004 0.00000 0.00936 0.00935 -1.19201 D12 1.03144 0.00000 0.00000 0.00775 0.00775 1.03919 D13 2.97354 0.00010 0.00000 0.00884 0.00884 2.98238 D14 0.91444 0.00002 0.00000 0.00955 0.00955 0.92400 D15 -3.13594 -0.00001 0.00000 0.00794 0.00795 -3.12800 D16 -1.19384 0.00009 0.00000 0.00903 0.00904 -1.18481 D17 2.97417 0.00006 0.00000 0.00864 0.00864 2.98281 D18 -1.07622 0.00002 0.00000 0.00703 0.00704 -1.06918 D19 0.86588 0.00012 0.00000 0.00812 0.00812 0.87401 D20 -0.58098 0.00004 0.00000 0.01224 0.01224 -0.56874 D21 -2.74416 0.00001 0.00000 0.01276 0.01277 -2.73139 D22 1.52553 0.00002 0.00000 0.01267 0.01267 1.53820 D23 1.14788 -0.00006 0.00000 0.00811 0.00811 1.15599 D24 -1.01529 -0.00008 0.00000 0.00863 0.00863 -1.00666 D25 -3.02880 -0.00008 0.00000 0.00855 0.00854 -3.02026 D26 2.95353 0.00000 0.00000 0.00714 0.00713 2.96066 D27 0.79035 -0.00002 0.00000 0.00766 0.00766 0.79801 D28 -1.22315 -0.00001 0.00000 0.00757 0.00757 -1.21559 D29 1.19501 0.00009 0.00000 0.00223 0.00222 1.19722 D30 -1.77637 0.00007 0.00000 0.00087 0.00087 -1.77551 D31 2.94746 -0.00001 0.00000 0.00322 0.00322 2.95068 D32 -0.02392 -0.00003 0.00000 0.00187 0.00187 -0.02205 D33 -0.59810 -0.00002 0.00000 -0.00220 -0.00219 -0.60029 D34 2.71371 -0.00004 0.00000 -0.00355 -0.00354 2.71017 D35 -1.04082 0.00002 0.00000 0.00763 0.00763 -1.03319 D36 1.19148 -0.00002 0.00000 0.00662 0.00662 1.19810 D37 -2.98225 -0.00012 0.00000 0.00497 0.00497 -2.97728 D38 3.12660 0.00005 0.00000 0.00702 0.00701 3.13362 D39 -0.92428 0.00001 0.00000 0.00601 0.00601 -0.91828 D40 1.18517 -0.00009 0.00000 0.00435 0.00436 1.18953 D41 1.06803 -0.00002 0.00000 0.00561 0.00560 1.07363 D42 -2.98286 -0.00006 0.00000 0.00460 0.00459 -2.97827 D43 -0.87340 -0.00016 0.00000 0.00295 0.00294 -0.87046 D44 2.72929 0.00000 0.00000 0.01426 0.01425 2.74354 D45 -1.54089 0.00000 0.00000 0.01399 0.01398 -1.52691 D46 0.56658 0.00000 0.00000 0.01287 0.01286 0.57945 D47 1.00563 0.00006 0.00000 0.01158 0.01158 1.01721 D48 3.01863 0.00006 0.00000 0.01131 0.01132 3.02995 D49 -1.15708 0.00007 0.00000 0.01019 0.01020 -1.14688 D50 -0.79822 -0.00001 0.00000 0.00911 0.00911 -0.78911 D51 1.21478 -0.00001 0.00000 0.00884 0.00885 1.22363 D52 -2.96093 -0.00001 0.00000 0.00772 0.00773 -2.95320 D53 0.00545 0.00000 0.00000 -0.00908 -0.00908 -0.00363 D54 -1.78529 0.00005 0.00000 -0.01109 -0.01109 -1.79638 D55 1.85464 0.00009 0.00000 -0.00257 -0.00257 1.85207 D56 1.80046 -0.00011 0.00000 -0.01395 -0.01395 1.78651 D57 0.00972 -0.00005 0.00000 -0.01596 -0.01596 -0.00624 D58 -2.63353 -0.00001 0.00000 -0.00744 -0.00744 -2.64097 D59 -1.84634 -0.00013 0.00000 -0.01082 -0.01082 -1.85716 D60 2.64610 -0.00007 0.00000 -0.01283 -0.01282 2.63328 D61 0.00285 -0.00004 0.00000 -0.00431 -0.00431 -0.00146 D62 -1.94037 -0.00009 0.00000 0.00133 0.00134 -1.93903 D63 1.20413 -0.00007 0.00000 0.00138 0.00140 1.20553 D64 2.67873 0.00001 0.00000 0.00501 0.00501 2.68374 D65 -0.45995 0.00003 0.00000 0.00507 0.00507 -0.45488 D66 0.00822 0.00002 0.00000 0.00253 0.00253 0.01074 D67 -3.13046 0.00005 0.00000 0.00259 0.00258 -3.12788 D68 1.93439 0.00002 0.00000 0.00724 0.00723 1.94162 D69 -1.20953 -0.00003 0.00000 0.00571 0.00570 -1.20383 D70 -0.01304 0.00004 0.00000 0.00476 0.00476 -0.00828 D71 3.12622 -0.00001 0.00000 0.00322 0.00323 3.12945 D72 -2.68959 0.00005 0.00000 0.01250 0.01249 -2.67710 D73 0.44967 0.00000 0.00000 0.01096 0.01096 0.46063 D74 0.00953 -0.00003 0.00000 -0.01691 -0.01691 -0.00739 D75 2.17519 0.00001 0.00000 -0.01834 -0.01835 2.15684 D76 -2.07826 0.00000 0.00000 -0.01829 -0.01829 -2.09655 D77 -2.15481 -0.00009 0.00000 -0.01936 -0.01936 -2.17417 D78 0.01085 -0.00005 0.00000 -0.02080 -0.02080 -0.00995 D79 2.04058 -0.00006 0.00000 -0.02074 -0.02074 2.01985 D80 2.09939 -0.00006 0.00000 -0.01917 -0.01917 2.08022 D81 -2.01813 -0.00002 0.00000 -0.02061 -0.02061 -2.03875 D82 0.01161 -0.00003 0.00000 -0.02055 -0.02055 -0.00895 D83 0.01817 -0.00003 0.00000 -0.00316 -0.00316 0.01500 D84 -3.12158 0.00001 0.00000 -0.00195 -0.00195 -3.12354 D85 -0.01638 0.00000 0.00000 0.00046 0.00046 -0.01592 D86 3.12291 -0.00002 0.00000 0.00041 0.00042 3.12333 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.040651 0.001800 NO RMS Displacement 0.008398 0.001200 NO Predicted change in Energy=-8.828284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333908 0.697718 -0.650477 2 6 0 1.400760 1.354519 0.150853 3 6 0 1.400998 -1.356395 0.149598 4 6 0 2.333384 -0.698810 -0.652085 5 1 0 2.939343 1.254546 -1.380045 6 1 0 2.938101 -1.254649 -1.382982 7 6 0 -0.264749 0.704299 -1.078370 8 1 0 0.094617 1.344463 -1.887627 9 6 0 -0.267256 -0.705585 -1.076105 10 1 0 0.084972 -1.348985 -1.885971 11 1 0 1.242091 -2.442274 0.046993 12 1 0 1.241415 2.440430 0.048371 13 6 0 1.004554 -0.762174 1.457053 14 1 0 -0.001921 -1.150348 1.772538 15 1 0 1.739722 -1.128759 2.227472 16 6 0 0.998939 0.759866 1.456314 17 1 0 -0.013437 1.141349 1.761373 18 1 0 1.724373 1.132497 2.232816 19 8 0 -2.048455 0.004615 0.300061 20 6 0 -1.398507 -1.137326 -0.210698 21 8 0 -1.859880 -2.214921 0.129250 22 6 0 -1.395734 1.142459 -0.215990 23 8 0 -1.854616 2.222774 0.118764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394375 0.000000 3 C 2.393705 2.710914 0.000000 4 C 1.396530 2.393880 1.394438 0.000000 5 H 1.099490 2.172758 3.394602 2.170878 0.000000 6 H 2.171025 3.394676 2.172979 1.099477 2.509197 7 C 2.633658 2.169723 2.920458 2.983409 3.264962 8 H 2.638796 2.421056 3.626507 3.273165 2.891054 9 C 2.986047 2.920913 2.170016 2.634989 3.770513 10 H 3.282249 3.631651 2.423947 2.645857 3.896379 11 H 3.396775 3.801526 1.102231 2.172394 4.310867 12 H 2.172320 1.102313 3.801524 3.396743 2.515880 13 C 2.887932 2.518636 1.489867 2.493645 3.982423 14 H 3.839590 3.297232 2.155127 3.396518 4.936935 15 H 3.460010 3.254829 2.117572 2.971387 4.487027 16 C 2.494910 1.489732 2.519467 2.890299 3.472004 17 H 3.394681 2.153874 3.291986 3.836475 4.312798 18 H 2.978917 2.118629 3.261741 3.470913 3.813635 19 O 4.537513 3.706966 3.711295 4.538932 5.409548 20 C 4.182309 3.765090 2.831083 3.783401 5.089731 21 O 5.165201 4.834578 3.372062 4.526868 6.111277 22 C 3.781112 2.828414 3.768240 4.181719 4.490042 23 O 4.523413 3.369328 4.838431 5.164224 5.115265 6 7 8 9 10 6 H 0.000000 7 C 3.766764 0.000000 8 H 3.885287 1.092635 0.000000 9 C 3.266490 1.409888 2.234327 0.000000 10 H 2.898663 2.233942 2.693467 1.092662 0.000000 11 H 2.516293 3.665778 4.404411 2.560384 2.504108 12 H 4.310583 2.559731 2.502874 3.665780 4.408935 13 C 3.470869 3.192185 4.056204 2.835065 3.516502 14 H 4.314153 3.411228 4.430600 2.895339 3.664928 15 H 3.806223 4.278621 5.075159 3.888529 4.439269 16 C 3.984999 2.832776 3.513047 3.188094 4.056286 17 H 4.933493 2.884149 3.656246 3.395125 4.417529 18 H 4.499511 3.886375 4.436112 4.277159 5.080334 19 O 5.411481 2.360348 3.342743 2.360273 3.341030 20 C 4.493793 2.330202 3.346757 1.488307 2.247676 21 O 5.121483 3.539016 4.533990 2.503483 2.931451 22 C 5.088234 1.488225 2.248626 2.329920 3.344939 23 O 6.108834 2.503313 2.931986 3.538744 4.531934 11 12 13 14 15 11 H 0.000000 12 H 4.882704 0.000000 13 C 2.206224 3.506731 0.000000 14 H 2.488803 4.172807 1.123923 0.000000 15 H 2.593732 4.211401 1.126233 1.800208 0.000000 16 C 3.506994 2.205764 1.522050 2.179595 2.170333 17 H 4.166270 2.489305 2.179981 2.291754 2.905891 18 H 4.217749 2.591473 2.170191 2.898850 2.261314 19 O 4.108407 4.101193 3.353724 2.773163 4.398833 20 C 2.956696 4.453833 2.949039 2.425664 3.974069 21 O 3.111379 5.594359 3.475416 2.699208 4.305742 22 C 4.458430 2.951130 3.491144 3.339750 4.578212 23 O 5.599769 3.104471 4.344627 4.188723 5.347774 16 17 18 19 20 16 C 0.000000 17 H 1.124053 0.000000 18 H 1.126084 1.800645 0.000000 19 O 3.345734 2.751162 4.386558 0.000000 20 C 3.482242 3.316600 4.568942 1.409729 0.000000 21 O 4.333970 4.163859 5.336390 2.234071 1.220509 22 C 2.945749 2.412615 3.966336 1.409626 2.279793 23 O 3.474466 2.693990 4.297334 2.233981 3.406882 21 22 23 21 O 0.000000 22 C 3.406849 0.000000 23 O 4.437710 1.220538 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304766 0.704140 -0.662361 2 6 0 1.367698 1.356639 0.137908 3 6 0 1.374495 -1.354255 0.129744 4 6 0 2.307624 -0.692377 -0.667530 5 1 0 2.910979 1.264288 -1.388734 6 1 0 2.915814 -1.244887 -1.398069 7 6 0 -0.292639 0.705549 -1.097835 8 1 0 0.067537 1.348644 -1.904402 9 6 0 -0.291744 -0.704338 -1.099171 10 1 0 0.064401 -1.344816 -1.909640 11 1 0 1.218515 -2.440248 0.023908 12 1 0 1.206026 2.442420 0.037729 13 6 0 0.972801 -0.764336 1.437544 14 1 0 -0.033649 -1.155740 1.749094 15 1 0 1.706602 -1.131114 2.209173 16 6 0 0.963507 0.757683 1.440668 17 1 0 -0.050675 1.135944 1.743736 18 1 0 1.685769 1.130077 2.220236 19 8 0 -2.078664 -0.001955 0.273587 20 6 0 -1.424468 -1.141016 -0.238179 21 8 0 -1.884224 -2.220585 0.097671 22 6 0 -1.427193 1.138775 -0.237652 23 8 0 -1.889662 2.217121 0.098511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201121 0.8803207 0.6750858 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5205979496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Exo_TS_From_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002370 -0.000629 -0.002007 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504163411604E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061566 0.000108656 -0.000103593 2 6 -0.000092479 0.000107537 0.000074315 3 6 -0.000172613 0.000059918 0.000075544 4 6 0.000079045 -0.000138679 -0.000043223 5 1 0.000039866 0.000015848 0.000011290 6 1 0.000019206 -0.000000321 0.000001218 7 6 -0.000006415 0.000402957 0.000049275 8 1 -0.000173548 -0.000031481 -0.000069725 9 6 0.000091509 -0.000461400 0.000007141 10 1 0.000096434 -0.000012586 0.000063034 11 1 -0.000033609 0.000021111 -0.000026369 12 1 0.000042592 -0.000013379 -0.000009768 13 6 -0.000033243 -0.000107673 0.000080229 14 1 -0.000093399 -0.000030223 -0.000160654 15 1 -0.000004532 0.000024377 0.000015151 16 6 0.000014157 -0.000071398 -0.000108144 17 1 0.000035950 -0.000008422 0.000100800 18 1 0.000008611 0.000018044 -0.000004686 19 8 0.000044365 -0.000054763 0.000034860 20 6 0.000024048 0.000169237 0.000016932 21 8 0.000037656 0.000029405 0.000023724 22 6 0.000009459 -0.000020514 -0.000025755 23 8 0.000005374 -0.000006252 -0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461400 RMS 0.000099623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264456 RMS 0.000055194 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05965 0.00121 0.00398 0.00828 0.00896 Eigenvalues --- 0.01150 0.01296 0.01399 0.01968 0.02273 Eigenvalues --- 0.02542 0.02624 0.02866 0.03258 0.03644 Eigenvalues --- 0.03697 0.03798 0.04113 0.04306 0.04437 Eigenvalues --- 0.04467 0.04761 0.04932 0.05333 0.06612 Eigenvalues --- 0.06898 0.07338 0.07802 0.08153 0.08360 Eigenvalues --- 0.08882 0.09452 0.09762 0.10429 0.12229 Eigenvalues --- 0.13492 0.15105 0.16902 0.18328 0.28578 Eigenvalues --- 0.31064 0.32284 0.32358 0.33456 0.36255 Eigenvalues --- 0.38414 0.39392 0.39834 0.40633 0.41288 Eigenvalues --- 0.41441 0.41990 0.42821 0.43506 0.44025 Eigenvalues --- 0.46445 0.48024 0.48926 0.54451 0.60908 Eigenvalues --- 0.72841 1.19381 1.20620 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.56790 0.54847 -0.14111 0.13780 -0.13735 D34 D64 D72 D3 D33 1 0.13450 0.12729 -0.12379 -0.12332 0.12083 RFO step: Lambda0=2.301239967D-07 Lambda=-7.25216587D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00336355 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00014 0.00000 -0.00002 -0.00002 2.63496 R2 2.63906 0.00020 0.00000 0.00043 0.00043 2.63949 R3 2.07773 0.00002 0.00000 0.00000 0.00000 2.07774 R4 4.10018 0.00005 0.00000 0.00179 0.00179 4.10197 R5 2.08307 -0.00002 0.00000 -0.00011 -0.00011 2.08296 R6 2.81519 0.00006 0.00000 0.00005 0.00005 2.81524 R7 2.63511 0.00013 0.00000 -0.00009 -0.00009 2.63502 R8 4.10074 -0.00024 0.00000 0.00015 0.00015 4.10088 R9 2.08291 -0.00001 0.00000 0.00007 0.00007 2.08298 R10 2.81544 -0.00011 0.00000 -0.00016 -0.00016 2.81528 R11 2.07771 0.00001 0.00000 0.00002 0.00002 2.07773 R12 2.06478 -0.00002 0.00000 -0.00012 -0.00012 2.06466 R13 2.66430 0.00026 0.00000 0.00039 0.00039 2.66469 R14 2.81234 -0.00005 0.00000 -0.00005 -0.00005 2.81228 R15 2.06483 -0.00001 0.00000 -0.00013 -0.00013 2.06470 R16 2.81249 -0.00007 0.00000 -0.00009 -0.00009 2.81240 R17 2.12391 0.00005 0.00000 0.00019 0.00019 2.12409 R18 2.12827 0.00000 0.00000 -0.00014 -0.00014 2.12813 R19 2.87626 0.00002 0.00000 0.00006 0.00006 2.87632 R20 2.12415 -0.00001 0.00000 -0.00007 -0.00007 2.12408 R21 2.12799 0.00001 0.00000 0.00016 0.00016 2.12815 R22 2.66400 -0.00003 0.00000 -0.00023 -0.00023 2.66377 R23 2.66381 0.00001 0.00000 0.00000 0.00000 2.66381 R24 2.30643 -0.00003 0.00000 0.00004 0.00004 2.30647 R25 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 A1 2.06173 -0.00004 0.00000 -0.00021 -0.00021 2.06151 A2 2.10748 0.00002 0.00000 0.00030 0.00030 2.10778 A3 2.10120 0.00003 0.00000 0.00011 0.00011 2.10131 A4 1.61778 0.00008 0.00000 0.00067 0.00067 1.61845 A5 2.10289 0.00000 0.00000 -0.00003 -0.00003 2.10285 A6 2.08988 -0.00003 0.00000 -0.00080 -0.00081 2.08908 A7 1.70277 0.00002 0.00000 -0.00018 -0.00018 1.70258 A8 1.74141 -0.00010 0.00000 0.00040 0.00040 1.74181 A9 2.02162 0.00003 0.00000 0.00048 0.00048 2.02210 A10 1.61869 0.00007 0.00000 0.00009 0.00009 1.61878 A11 2.10303 0.00000 0.00000 -0.00028 -0.00028 2.10275 A12 2.08790 0.00004 0.00000 0.00110 0.00110 2.08900 A13 1.70323 -0.00002 0.00000 -0.00051 -0.00051 1.70272 A14 1.74315 -0.00007 0.00000 -0.00129 -0.00130 1.74185 A15 2.02223 -0.00002 0.00000 -0.00015 -0.00015 2.02208 A16 2.06141 -0.00002 0.00000 0.00010 0.00010 2.06151 A17 2.10146 0.00000 0.00000 -0.00021 -0.00021 2.10125 A18 2.10777 0.00002 0.00000 0.00008 0.00008 2.10785 A19 1.56235 0.00012 0.00000 0.00171 0.00171 1.56406 A20 1.87563 -0.00011 0.00000 -0.00068 -0.00068 1.87495 A21 1.73841 -0.00001 0.00000 -0.00036 -0.00036 1.73806 A22 2.19897 -0.00001 0.00000 -0.00008 -0.00007 2.19889 A23 2.10207 -0.00001 0.00000 -0.00043 -0.00043 2.10164 A24 1.86725 0.00001 0.00000 0.00006 0.00006 1.86731 A25 1.87491 0.00010 0.00000 0.00047 0.00046 1.87537 A26 1.56503 -0.00004 0.00000 -0.00064 -0.00064 1.56438 A27 1.74051 -0.00008 0.00000 -0.00230 -0.00229 1.73822 A28 2.19823 0.00002 0.00000 0.00048 0.00048 2.19871 A29 1.86750 -0.00008 0.00000 -0.00030 -0.00031 1.86720 A30 2.10039 0.00008 0.00000 0.00107 0.00107 2.10146 A31 1.92503 -0.00008 0.00000 -0.00094 -0.00094 1.92409 A32 1.87213 0.00000 0.00000 0.00085 0.00085 1.87299 A33 1.98165 0.00002 0.00000 -0.00046 -0.00047 1.98118 A34 1.85471 0.00004 0.00000 0.00044 0.00044 1.85516 A35 1.92006 0.00004 0.00000 0.00026 0.00026 1.92032 A36 1.90523 -0.00003 0.00000 -0.00007 -0.00007 1.90516 A37 1.98078 0.00005 0.00000 0.00053 0.00052 1.98130 A38 1.92333 0.00000 0.00000 0.00087 0.00087 1.92421 A39 1.87383 0.00000 0.00000 -0.00081 -0.00081 1.87302 A40 1.92045 -0.00003 0.00000 -0.00015 -0.00015 1.92030 A41 1.90519 -0.00001 0.00000 -0.00007 -0.00007 1.90512 A42 1.85538 -0.00002 0.00000 -0.00045 -0.00045 1.85493 A43 1.88361 0.00003 0.00000 -0.00009 -0.00009 1.88352 A44 1.90300 0.00006 0.00000 0.00031 0.00031 1.90331 A45 2.35379 -0.00003 0.00000 -0.00027 -0.00027 2.35352 A46 2.02639 -0.00003 0.00000 -0.00004 -0.00004 2.02635 A47 1.90327 -0.00002 0.00000 0.00002 0.00002 1.90329 A48 2.35356 0.00001 0.00000 0.00003 0.00003 2.35359 A49 2.02635 0.00001 0.00000 -0.00004 -0.00004 2.02631 D1 -1.19567 0.00004 0.00000 -0.00073 -0.00073 -1.19640 D2 -2.94801 -0.00004 0.00000 -0.00091 -0.00091 -2.94892 D3 0.59963 -0.00004 0.00000 0.00000 -0.00001 0.59963 D4 1.77552 0.00006 0.00000 0.00060 0.00060 1.77612 D5 0.02318 -0.00001 0.00000 0.00041 0.00041 0.02359 D6 -2.71236 -0.00002 0.00000 0.00132 0.00132 -2.71104 D7 -0.00182 0.00000 0.00000 0.00189 0.00189 0.00007 D8 2.97155 0.00000 0.00000 0.00165 0.00165 2.97320 D9 -2.97364 -0.00002 0.00000 0.00055 0.00055 -2.97309 D10 -0.00028 -0.00002 0.00000 0.00031 0.00031 0.00003 D11 -1.19201 -0.00003 0.00000 -0.00303 -0.00303 -1.19504 D12 1.03919 -0.00002 0.00000 -0.00260 -0.00260 1.03658 D13 2.98238 -0.00004 0.00000 -0.00289 -0.00289 2.97948 D14 0.92400 -0.00001 0.00000 -0.00297 -0.00297 0.92102 D15 -3.12800 0.00000 0.00000 -0.00254 -0.00254 -3.13053 D16 -1.18481 -0.00003 0.00000 -0.00283 -0.00283 -1.18763 D17 2.98281 0.00000 0.00000 -0.00243 -0.00242 2.98038 D18 -1.06918 0.00001 0.00000 -0.00199 -0.00199 -1.07117 D19 0.87401 -0.00001 0.00000 -0.00228 -0.00228 0.87173 D20 -0.56874 -0.00001 0.00000 -0.00493 -0.00493 -0.57367 D21 -2.73139 -0.00001 0.00000 -0.00579 -0.00579 -2.73718 D22 1.53820 0.00001 0.00000 -0.00525 -0.00525 1.53295 D23 1.15599 0.00002 0.00000 -0.00411 -0.00411 1.15188 D24 -1.00666 0.00001 0.00000 -0.00497 -0.00497 -1.01163 D25 -3.02026 0.00003 0.00000 -0.00443 -0.00443 -3.02469 D26 2.96066 -0.00001 0.00000 -0.00396 -0.00396 2.95670 D27 0.79801 -0.00001 0.00000 -0.00482 -0.00482 0.79319 D28 -1.21559 0.00001 0.00000 -0.00429 -0.00429 -1.21987 D29 1.19722 -0.00003 0.00000 -0.00089 -0.00089 1.19633 D30 -1.77551 -0.00003 0.00000 -0.00062 -0.00062 -1.77613 D31 2.95068 -0.00001 0.00000 -0.00147 -0.00147 2.94921 D32 -0.02205 -0.00001 0.00000 -0.00120 -0.00120 -0.02325 D33 -0.60029 0.00001 0.00000 0.00036 0.00036 -0.59992 D34 2.71017 0.00001 0.00000 0.00063 0.00063 2.71080 D35 -1.03319 -0.00002 0.00000 -0.00248 -0.00248 -1.03567 D36 1.19810 0.00000 0.00000 -0.00211 -0.00211 1.19599 D37 -2.97728 0.00007 0.00000 -0.00136 -0.00136 -2.97864 D38 3.13362 -0.00003 0.00000 -0.00214 -0.00214 3.13148 D39 -0.91828 0.00000 0.00000 -0.00177 -0.00177 -0.92005 D40 1.18953 0.00006 0.00000 -0.00102 -0.00102 1.18851 D41 1.07363 0.00002 0.00000 -0.00153 -0.00153 1.07209 D42 -2.97827 0.00005 0.00000 -0.00116 -0.00116 -2.97943 D43 -0.87046 0.00011 0.00000 -0.00041 -0.00041 -0.87088 D44 2.74354 -0.00001 0.00000 -0.00596 -0.00596 2.73758 D45 -1.52691 0.00001 0.00000 -0.00544 -0.00544 -1.53235 D46 0.57945 -0.00002 0.00000 -0.00523 -0.00523 0.57421 D47 1.01721 -0.00005 0.00000 -0.00558 -0.00558 1.01163 D48 3.02995 -0.00004 0.00000 -0.00507 -0.00507 3.02488 D49 -1.14688 -0.00006 0.00000 -0.00486 -0.00485 -1.15174 D50 -0.78911 0.00002 0.00000 -0.00425 -0.00425 -0.79336 D51 1.22363 0.00003 0.00000 -0.00374 -0.00374 1.21989 D52 -2.95320 0.00001 0.00000 -0.00353 -0.00353 -2.95673 D53 -0.00363 0.00003 0.00000 0.00312 0.00312 -0.00051 D54 -1.79638 -0.00001 0.00000 0.00337 0.00337 -1.79301 D55 1.85207 -0.00005 0.00000 0.00060 0.00060 1.85268 D56 1.78651 0.00009 0.00000 0.00481 0.00481 1.79131 D57 -0.00624 0.00006 0.00000 0.00505 0.00505 -0.00119 D58 -2.64097 0.00001 0.00000 0.00229 0.00229 -2.63869 D59 -1.85716 0.00008 0.00000 0.00378 0.00378 -1.85338 D60 2.63328 0.00005 0.00000 0.00402 0.00402 2.63730 D61 -0.00146 0.00000 0.00000 0.00126 0.00126 -0.00020 D62 -1.93903 0.00013 0.00000 0.00015 0.00015 -1.93888 D63 1.20553 0.00009 0.00000 0.00021 0.00021 1.20574 D64 2.68374 -0.00001 0.00000 -0.00156 -0.00156 2.68218 D65 -0.45488 -0.00004 0.00000 -0.00150 -0.00150 -0.45638 D66 0.01074 0.00001 0.00000 -0.00071 -0.00071 0.01003 D67 -3.12788 -0.00003 0.00000 -0.00065 -0.00065 -3.12853 D68 1.94162 0.00005 0.00000 -0.00191 -0.00192 1.93971 D69 -1.20383 0.00007 0.00000 -0.00090 -0.00090 -1.20473 D70 -0.00828 -0.00001 0.00000 -0.00142 -0.00142 -0.00970 D71 3.12945 0.00001 0.00000 -0.00040 -0.00040 3.12905 D72 -2.67710 -0.00003 0.00000 -0.00382 -0.00382 -2.68092 D73 0.46063 -0.00001 0.00000 -0.00280 -0.00280 0.45783 D74 -0.00739 0.00003 0.00000 0.00706 0.00706 -0.00032 D75 2.15684 0.00005 0.00000 0.00847 0.00847 2.16531 D76 -2.09655 0.00000 0.00000 0.00780 0.00780 -2.08875 D77 -2.17417 0.00008 0.00000 0.00843 0.00843 -2.16574 D78 -0.00995 0.00010 0.00000 0.00985 0.00985 -0.00011 D79 2.01985 0.00006 0.00000 0.00917 0.00917 2.02902 D80 2.08022 0.00002 0.00000 0.00779 0.00779 2.08801 D81 -2.03875 0.00004 0.00000 0.00921 0.00920 -2.02954 D82 -0.00895 0.00000 0.00000 0.00853 0.00853 -0.00041 D83 0.01500 0.00001 0.00000 0.00097 0.00097 0.01597 D84 -3.12354 0.00000 0.00000 0.00016 0.00016 -3.12338 D85 -0.01592 -0.00001 0.00000 -0.00018 -0.00018 -0.01609 D86 3.12333 0.00002 0.00000 -0.00023 -0.00022 3.12311 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.017241 0.001800 NO RMS Displacement 0.003364 0.001200 NO Predicted change in Energy=-3.511024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334206 0.697659 -0.651319 2 6 0 1.401272 1.355221 0.149614 3 6 0 1.400442 -1.355751 0.150241 4 6 0 2.333819 -0.699100 -0.650971 5 1 0 2.940180 1.253630 -1.381094 6 1 0 2.939529 -1.255705 -1.380473 7 6 0 -0.266146 0.704731 -1.078549 8 1 0 0.089722 1.346039 -1.888359 9 6 0 -0.266558 -0.705362 -1.077528 10 1 0 0.088024 -1.347906 -1.886951 11 1 0 1.241088 -2.441603 0.047676 12 1 0 1.242244 2.441050 0.046411 13 6 0 1.000704 -0.760912 1.456317 14 1 0 -0.008999 -1.145578 1.766084 15 1 0 1.730598 -1.130358 2.230268 16 6 0 1.000948 0.761171 1.455843 17 1 0 -0.008668 1.146323 1.765265 18 1 0 1.730655 1.130826 2.229884 19 8 0 -2.046498 0.001304 0.302301 20 6 0 -1.396493 -1.139098 -0.211480 21 8 0 -1.856222 -2.217673 0.127665 22 6 0 -1.395911 1.140521 -0.213423 23 8 0 -1.855315 2.219879 0.123685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394363 0.000000 3 C 2.393931 2.710973 0.000000 4 C 1.396759 2.393912 1.394391 0.000000 5 H 1.099490 2.172930 3.394797 2.171153 0.000000 6 H 2.171109 3.394752 2.172990 1.099485 2.509335 7 C 2.635224 2.170670 2.921135 2.985529 3.267009 8 H 2.643553 2.423548 3.629539 3.278673 2.896717 9 C 2.985648 2.921222 2.170095 2.635137 3.770009 10 H 3.279703 3.630305 2.423356 2.644275 3.893414 11 H 3.396832 3.801569 1.102265 2.172208 4.310805 12 H 2.172238 1.102254 3.801513 3.396824 2.516093 13 C 2.889253 2.519116 1.489784 2.494329 3.983822 14 H 3.838224 3.294819 2.154447 3.395629 4.935441 15 H 3.465478 3.258172 2.118093 2.975130 4.493153 16 C 2.494342 1.489761 2.519037 2.889222 3.471505 17 H 3.395620 2.154506 3.294582 3.838102 4.313559 18 H 2.975439 2.118105 3.258377 3.465799 3.810143 19 O 4.537054 3.707226 3.707575 4.537231 5.410091 20 C 4.181536 3.765568 2.828537 3.781795 5.089191 21 O 5.163880 4.835010 3.368869 4.524244 6.109973 22 C 3.781753 2.828803 3.766061 4.181691 4.491986 23 O 4.524364 3.369519 4.835885 5.164240 5.118082 6 7 8 9 10 6 H 0.000000 7 C 3.769725 0.000000 8 H 3.892098 1.092570 0.000000 9 C 3.267055 1.410094 2.234420 0.000000 10 H 2.897603 2.234339 2.693946 1.092592 0.000000 11 H 2.516081 3.666001 4.406826 2.560002 2.503700 12 H 4.310774 2.560387 2.504135 3.666010 4.407528 13 C 3.471489 3.190387 4.056599 2.833621 3.514966 14 H 4.313556 3.403191 4.424122 2.888989 3.659920 15 H 3.809813 4.278179 5.078200 3.887257 4.438116 16 C 3.983789 2.834053 3.515123 3.189868 4.056588 17 H 4.935309 2.889391 3.660401 3.402458 4.423710 18 H 4.493505 3.887738 4.438345 4.277782 5.078452 19 O 5.410385 2.360341 3.342265 2.360401 3.342061 20 C 4.492352 2.330064 3.346142 1.488260 2.248243 21 O 5.118505 3.538890 4.533332 2.503319 2.931769 22 C 5.089200 1.488196 2.248279 2.330108 3.345897 23 O 6.110050 2.503297 2.931737 3.538940 4.533025 11 12 13 14 15 11 H 0.000000 12 H 4.882653 0.000000 13 C 2.206077 3.506955 0.000000 14 H 2.489041 4.169746 1.124021 0.000000 15 H 2.592816 4.214579 1.126160 1.800527 0.000000 16 C 3.506903 2.206063 1.522083 2.179893 2.170255 17 H 4.169559 2.489087 2.179869 2.291901 2.902508 18 H 4.214731 2.592833 2.170232 2.902330 2.261184 19 O 4.103761 4.102885 3.346366 2.758514 4.389097 20 C 2.953051 4.454986 2.944677 2.415769 3.967481 21 O 3.106424 5.595605 3.471238 2.691847 4.297496 22 C 4.455733 2.952754 3.485290 3.326893 4.572043 23 O 5.596687 3.106406 4.337957 4.175243 5.340464 16 17 18 19 20 16 C 0.000000 17 H 1.124014 0.000000 18 H 1.126169 1.800376 0.000000 19 O 3.345890 2.757551 4.388425 0.000000 20 C 3.484065 3.325166 4.570762 1.409608 0.000000 21 O 4.336010 4.172729 5.338301 2.233957 1.220531 22 C 2.945384 2.416544 3.968029 1.409627 2.279620 23 O 3.472853 2.693959 4.298987 2.233950 3.406697 21 22 23 21 O 0.000000 22 C 3.406713 0.000000 23 O 4.437555 1.220536 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306407 0.699699 -0.662930 2 6 0 1.370074 1.355851 0.135188 3 6 0 1.371144 -1.355121 0.133251 4 6 0 2.306999 -0.697060 -0.663903 5 1 0 2.914670 1.256783 -1.389946 6 1 0 2.915778 -1.252551 -1.391698 7 6 0 -0.292361 0.705360 -1.099713 8 1 0 0.066032 1.347684 -1.907602 9 6 0 -0.291786 -0.704733 -1.100025 10 1 0 0.066219 -1.346262 -1.908746 11 1 0 1.212930 -2.440987 0.029075 12 1 0 1.210665 2.441665 0.032427 13 6 0 0.966190 -0.761799 1.438409 14 1 0 -0.044376 -1.147462 1.744098 15 1 0 1.693492 -1.131468 2.214690 16 6 0 0.965367 0.760284 1.439374 17 1 0 -0.045649 1.144438 1.745445 18 1 0 1.691964 1.129715 2.216442 19 8 0 -2.077283 -0.000617 0.273916 20 6 0 -1.424593 -1.140078 -0.238548 21 8 0 -1.884810 -2.219295 0.097885 22 6 0 -1.425604 1.139542 -0.238335 23 8 0 -1.887001 2.218259 0.098100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200968 0.8808577 0.6754130 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5603471469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Exo_TS_From_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000598 0.000241 0.000578 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198104985E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000589 0.000001369 -0.000001270 2 6 -0.000016057 0.000002894 0.000005757 3 6 0.000012944 -0.000015858 0.000010998 4 6 -0.000001547 0.000010162 -0.000009589 5 1 -0.000000863 -0.000003067 -0.000000262 6 1 -0.000002650 -0.000004864 -0.000000237 7 6 0.000016929 0.000024383 0.000034446 8 1 -0.000012402 -0.000003520 -0.000005026 9 6 -0.000036053 -0.000020665 0.000002376 10 1 0.000008063 -0.000000269 0.000008765 11 1 -0.000004749 0.000009653 0.000000520 12 1 0.000002471 -0.000005497 -0.000000033 13 6 -0.000001848 0.000005470 -0.000026719 14 1 0.000010130 0.000001365 0.000014037 15 1 -0.000006158 -0.000000580 0.000003501 16 6 -0.000001590 0.000004024 0.000014764 17 1 -0.000008030 0.000001224 -0.000010720 18 1 0.000005815 0.000000239 -0.000003761 19 8 -0.000005276 -0.000003940 0.000010108 20 6 0.000022741 0.000001115 -0.000031272 21 8 -0.000008572 -0.000006765 -0.000000868 22 6 0.000020064 0.000006000 -0.000017670 23 8 0.000006050 -0.000002876 0.000002153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036053 RMS 0.000011730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024940 RMS 0.000004868 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05981 0.00089 0.00423 0.00828 0.00908 Eigenvalues --- 0.01155 0.01300 0.01390 0.01972 0.02272 Eigenvalues --- 0.02547 0.02633 0.02870 0.03273 0.03637 Eigenvalues --- 0.03690 0.03803 0.04114 0.04308 0.04438 Eigenvalues --- 0.04472 0.04761 0.04929 0.05339 0.06630 Eigenvalues --- 0.06927 0.07346 0.07803 0.08156 0.08377 Eigenvalues --- 0.08885 0.09456 0.09766 0.10440 0.12229 Eigenvalues --- 0.13492 0.15105 0.16901 0.18327 0.28578 Eigenvalues --- 0.31071 0.32285 0.32358 0.33458 0.36256 Eigenvalues --- 0.38415 0.39391 0.39834 0.40637 0.41287 Eigenvalues --- 0.41442 0.41990 0.42822 0.43504 0.44025 Eigenvalues --- 0.46463 0.48025 0.48926 0.54445 0.60934 Eigenvalues --- 0.72853 1.19381 1.20620 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.57159 0.54569 -0.14127 0.13724 -0.13532 D34 D64 D3 D72 D33 1 0.13165 0.12672 -0.12367 -0.12250 0.12056 RFO step: Lambda0=7.672031656D-10 Lambda=-1.81906834D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122485 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63496 0.00000 0.00000 0.00010 0.00010 2.63507 R2 2.63949 0.00000 0.00000 0.00001 0.00001 2.63951 R3 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07772 R4 4.10197 -0.00002 0.00000 -0.00118 -0.00118 4.10079 R5 2.08296 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R6 2.81524 -0.00001 0.00000 0.00000 0.00000 2.81524 R7 2.63502 0.00000 0.00000 -0.00003 -0.00003 2.63499 R8 4.10088 0.00000 0.00000 0.00139 0.00139 4.10227 R9 2.08298 -0.00001 0.00000 -0.00004 -0.00004 2.08294 R10 2.81528 0.00000 0.00000 -0.00010 -0.00010 2.81519 R11 2.07773 0.00000 0.00000 0.00001 0.00001 2.07773 R12 2.06466 0.00000 0.00000 0.00006 0.00006 2.06472 R13 2.66469 0.00002 0.00000 -0.00003 -0.00003 2.66466 R14 2.81228 -0.00002 0.00000 0.00004 0.00004 2.81233 R15 2.06470 0.00000 0.00000 -0.00005 -0.00005 2.06465 R16 2.81240 -0.00002 0.00000 -0.00022 -0.00022 2.81219 R17 2.12409 -0.00001 0.00000 -0.00002 -0.00002 2.12407 R18 2.12813 0.00000 0.00000 0.00003 0.00003 2.12817 R19 2.87632 0.00000 0.00000 -0.00003 -0.00003 2.87629 R20 2.12408 0.00000 0.00000 -0.00001 -0.00001 2.12407 R21 2.12815 0.00000 0.00000 0.00001 0.00001 2.12816 R22 2.66377 0.00001 0.00000 0.00013 0.00013 2.66390 R23 2.66381 0.00001 0.00000 0.00000 0.00000 2.66381 R24 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R25 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 A1 2.06151 0.00000 0.00000 -0.00001 -0.00001 2.06150 A2 2.10778 0.00000 0.00000 0.00005 0.00005 2.10783 A3 2.10131 0.00000 0.00000 -0.00004 -0.00004 2.10127 A4 1.61845 0.00000 0.00000 0.00024 0.00024 1.61869 A5 2.10285 0.00000 0.00000 -0.00004 -0.00004 2.10281 A6 2.08908 0.00000 0.00000 -0.00017 -0.00017 2.08890 A7 1.70258 0.00000 0.00000 -0.00014 -0.00014 1.70245 A8 1.74181 0.00000 0.00000 0.00031 0.00031 1.74212 A9 2.02210 0.00000 0.00000 0.00005 0.00005 2.02215 A10 1.61878 0.00000 0.00000 -0.00071 -0.00071 1.61807 A11 2.10275 0.00000 0.00000 0.00012 0.00012 2.10287 A12 2.08900 0.00000 0.00000 0.00020 0.00019 2.08919 A13 1.70272 0.00000 0.00000 -0.00010 -0.00010 1.70262 A14 1.74185 0.00000 0.00000 -0.00001 -0.00001 1.74184 A15 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A16 2.06151 0.00000 0.00000 0.00002 0.00002 2.06153 A17 2.10125 0.00001 0.00000 0.00008 0.00008 2.10132 A18 2.10785 -0.00001 0.00000 -0.00009 -0.00009 2.10775 A19 1.56406 0.00000 0.00000 0.00011 0.00011 1.56417 A20 1.87495 0.00001 0.00000 0.00043 0.00042 1.87538 A21 1.73806 0.00000 0.00000 0.00054 0.00054 1.73859 A22 2.19889 0.00000 0.00000 -0.00021 -0.00021 2.19869 A23 2.10164 0.00000 0.00000 -0.00028 -0.00028 2.10136 A24 1.86731 0.00000 0.00000 -0.00005 -0.00005 1.86726 A25 1.87537 -0.00001 0.00000 -0.00041 -0.00041 1.87496 A26 1.56438 0.00000 0.00000 -0.00038 -0.00038 1.56401 A27 1.73822 0.00001 0.00000 -0.00004 -0.00004 1.73818 A28 2.19871 0.00000 0.00000 0.00012 0.00012 2.19883 A29 1.86720 0.00000 0.00000 0.00012 0.00012 1.86732 A30 2.10146 0.00000 0.00000 0.00020 0.00020 2.10166 A31 1.92409 0.00001 0.00000 0.00016 0.00016 1.92426 A32 1.87299 0.00000 0.00000 0.00003 0.00003 1.87301 A33 1.98118 0.00000 0.00000 0.00016 0.00016 1.98134 A34 1.85516 -0.00001 0.00000 -0.00032 -0.00032 1.85483 A35 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92032 A36 1.90516 0.00000 0.00000 -0.00006 -0.00006 1.90510 A37 1.98130 0.00000 0.00000 -0.00010 -0.00010 1.98120 A38 1.92421 0.00000 0.00000 0.00001 0.00001 1.92422 A39 1.87302 0.00000 0.00000 -0.00012 -0.00012 1.87290 A40 1.92030 0.00000 0.00000 0.00006 0.00006 1.92035 A41 1.90512 0.00000 0.00000 -0.00001 -0.00001 1.90511 A42 1.85493 0.00000 0.00000 0.00018 0.00018 1.85511 A43 1.88352 0.00000 0.00000 0.00000 0.00000 1.88352 A44 1.90331 0.00000 0.00000 -0.00005 -0.00005 1.90326 A45 2.35352 0.00000 0.00000 0.00011 0.00011 2.35363 A46 2.02635 0.00000 0.00000 -0.00006 -0.00006 2.02629 A47 1.90329 0.00000 0.00000 -0.00002 -0.00002 1.90326 A48 2.35359 0.00000 0.00000 -0.00004 -0.00004 2.35355 A49 2.02631 0.00000 0.00000 0.00006 0.00006 2.02637 D1 -1.19640 0.00000 0.00000 -0.00015 -0.00015 -1.19655 D2 -2.94892 0.00000 0.00000 -0.00013 -0.00013 -2.94905 D3 0.59963 0.00000 0.00000 0.00032 0.00032 0.59995 D4 1.77612 0.00000 0.00000 -0.00017 -0.00017 1.77595 D5 0.02359 0.00000 0.00000 -0.00015 -0.00015 0.02344 D6 -2.71104 0.00000 0.00000 0.00031 0.00031 -2.71074 D7 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D8 2.97320 0.00000 0.00000 0.00003 0.00003 2.97323 D9 -2.97309 0.00000 0.00000 0.00002 0.00002 -2.97307 D10 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D11 -1.19504 0.00000 0.00000 -0.00130 -0.00130 -1.19634 D12 1.03658 0.00000 0.00000 -0.00138 -0.00138 1.03521 D13 2.97948 0.00000 0.00000 -0.00109 -0.00109 2.97840 D14 0.92102 0.00000 0.00000 -0.00132 -0.00132 0.91970 D15 -3.13053 0.00000 0.00000 -0.00140 -0.00140 -3.13193 D16 -1.18763 0.00000 0.00000 -0.00111 -0.00111 -1.18874 D17 2.98038 0.00000 0.00000 -0.00123 -0.00123 2.97916 D18 -1.07117 0.00000 0.00000 -0.00130 -0.00130 -1.07248 D19 0.87173 0.00000 0.00000 -0.00101 -0.00101 0.87071 D20 -0.57367 0.00000 0.00000 -0.00117 -0.00117 -0.57484 D21 -2.73718 0.00000 0.00000 -0.00117 -0.00117 -2.73835 D22 1.53295 0.00000 0.00000 -0.00133 -0.00133 1.53162 D23 1.15188 0.00000 0.00000 -0.00074 -0.00074 1.15114 D24 -1.01163 0.00000 0.00000 -0.00075 -0.00075 -1.01237 D25 -3.02469 0.00000 0.00000 -0.00090 -0.00090 -3.02559 D26 2.95670 0.00000 0.00000 -0.00072 -0.00072 2.95598 D27 0.79319 0.00000 0.00000 -0.00072 -0.00072 0.79247 D28 -1.21987 0.00000 0.00000 -0.00088 -0.00088 -1.22075 D29 1.19633 0.00000 0.00000 0.00011 0.00011 1.19644 D30 -1.77613 0.00000 0.00000 0.00007 0.00007 -1.77605 D31 2.94921 0.00000 0.00000 -0.00042 -0.00042 2.94879 D32 -0.02325 0.00000 0.00000 -0.00046 -0.00046 -0.02371 D33 -0.59992 0.00000 0.00000 0.00051 0.00051 -0.59941 D34 2.71080 0.00000 0.00000 0.00047 0.00047 2.71128 D35 -1.03567 0.00000 0.00000 -0.00155 -0.00155 -1.03721 D36 1.19599 0.00000 0.00000 -0.00166 -0.00166 1.19433 D37 -2.97864 0.00000 0.00000 -0.00153 -0.00153 -2.98017 D38 3.13148 0.00000 0.00000 -0.00153 -0.00153 3.12995 D39 -0.92005 0.00000 0.00000 -0.00165 -0.00165 -0.92169 D40 1.18851 0.00000 0.00000 -0.00152 -0.00152 1.18699 D41 1.07209 0.00000 0.00000 -0.00151 -0.00151 1.07058 D42 -2.97943 0.00000 0.00000 -0.00163 -0.00163 -2.98106 D43 -0.87088 -0.00001 0.00000 -0.00150 -0.00150 -0.87238 D44 2.73758 0.00000 0.00000 -0.00110 -0.00110 2.73648 D45 -1.53235 0.00000 0.00000 -0.00138 -0.00138 -1.53374 D46 0.57421 0.00000 0.00000 -0.00134 -0.00134 0.57288 D47 1.01163 0.00000 0.00000 -0.00030 -0.00030 1.01133 D48 3.02488 0.00000 0.00000 -0.00058 -0.00058 3.02430 D49 -1.15174 0.00000 0.00000 -0.00054 -0.00054 -1.15227 D50 -0.79336 0.00000 0.00000 -0.00019 -0.00019 -0.79355 D51 1.21989 0.00000 0.00000 -0.00047 -0.00047 1.21942 D52 -2.95673 0.00000 0.00000 -0.00042 -0.00042 -2.95715 D53 -0.00051 0.00000 0.00000 0.00165 0.00165 0.00114 D54 -1.79301 0.00000 0.00000 0.00243 0.00243 -1.79058 D55 1.85268 0.00000 0.00000 0.00149 0.00149 1.85416 D56 1.79131 0.00000 0.00000 0.00204 0.00204 1.79335 D57 -0.00119 0.00001 0.00000 0.00282 0.00282 0.00163 D58 -2.63869 0.00001 0.00000 0.00188 0.00188 -2.63681 D59 -1.85338 0.00000 0.00000 0.00089 0.00089 -1.85249 D60 2.63730 0.00000 0.00000 0.00167 0.00167 2.63897 D61 -0.00020 0.00000 0.00000 0.00073 0.00073 0.00053 D62 -1.93888 -0.00001 0.00000 -0.00119 -0.00119 -1.94007 D63 1.20574 -0.00001 0.00000 -0.00130 -0.00129 1.20445 D64 2.68218 0.00000 0.00000 -0.00159 -0.00158 2.68060 D65 -0.45638 0.00000 0.00000 -0.00169 -0.00169 -0.45807 D66 0.01003 0.00000 0.00000 -0.00053 -0.00053 0.00950 D67 -3.12853 0.00000 0.00000 -0.00064 -0.00064 -3.12917 D68 1.93971 -0.00001 0.00000 -0.00113 -0.00113 1.93858 D69 -1.20473 -0.00001 0.00000 -0.00137 -0.00137 -1.20610 D70 -0.00970 0.00000 0.00000 -0.00070 -0.00070 -0.01039 D71 3.12905 0.00000 0.00000 -0.00094 -0.00094 3.12811 D72 -2.68092 -0.00001 0.00000 -0.00155 -0.00155 -2.68247 D73 0.45783 0.00000 0.00000 -0.00179 -0.00179 0.45604 D74 -0.00032 0.00000 0.00000 0.00159 0.00159 0.00126 D75 2.16531 0.00000 0.00000 0.00157 0.00157 2.16688 D76 -2.08875 0.00000 0.00000 0.00181 0.00181 -2.08694 D77 -2.16574 -0.00001 0.00000 0.00126 0.00126 -2.16448 D78 -0.00011 -0.00001 0.00000 0.00124 0.00124 0.00113 D79 2.02902 0.00000 0.00000 0.00148 0.00148 2.03051 D80 2.08801 0.00000 0.00000 0.00169 0.00169 2.08970 D81 -2.02954 0.00000 0.00000 0.00167 0.00167 -2.02788 D82 -0.00041 0.00001 0.00000 0.00191 0.00191 0.00150 D83 0.01597 0.00000 0.00000 0.00036 0.00036 0.01633 D84 -3.12338 0.00000 0.00000 0.00055 0.00055 -3.12283 D85 -0.01609 0.00000 0.00000 0.00010 0.00010 -0.01600 D86 3.12311 0.00000 0.00000 0.00017 0.00017 3.12328 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007140 0.001800 NO RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-9.058161D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334078 0.697264 -0.651746 2 6 0 1.401333 1.355308 0.149105 3 6 0 1.400442 -1.355708 0.151117 4 6 0 2.333634 -0.699502 -0.650652 5 1 0 2.939899 1.252774 -1.381988 6 1 0 2.939138 -1.256595 -1.379959 7 6 0 -0.266235 0.704940 -1.077819 8 1 0 0.088627 1.346884 -1.887609 9 6 0 -0.266393 -0.705138 -1.078076 10 1 0 0.089594 -1.346974 -1.887412 11 1 0 1.240663 -2.441517 0.048980 12 1 0 1.242441 2.441105 0.045418 13 6 0 1.000376 -0.760096 1.456681 14 1 0 -0.009707 -1.143913 1.766216 15 1 0 1.729445 -1.129885 2.231269 16 6 0 1.001786 0.761970 1.455894 17 1 0 -0.007219 1.148017 1.766172 18 1 0 1.732694 1.131211 2.229004 19 8 0 -2.046823 -0.000192 0.301861 20 6 0 -1.396727 -1.139998 -0.213310 21 8 0 -1.856986 -2.218967 0.123887 22 6 0 -1.396087 1.139677 -0.212235 23 8 0 -1.855348 2.218643 0.126309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394416 0.000000 3 C 2.393942 2.711016 0.000000 4 C 1.396766 2.393959 1.394377 0.000000 5 H 1.099484 2.173003 3.394778 2.171127 0.000000 6 H 2.171165 3.394837 2.172925 1.099489 2.509370 7 C 2.635000 2.170047 2.921363 2.985674 3.266793 8 H 2.644128 2.423113 3.630601 3.279911 2.897285 9 C 2.985120 2.921083 2.170828 2.634932 3.769098 10 H 3.277726 3.629103 2.423632 2.642822 3.890808 11 H 3.396840 3.801542 1.102245 2.172254 4.310784 12 H 2.172255 1.102249 3.801568 3.396855 2.516145 13 C 2.889312 2.519018 1.489733 2.494414 3.983897 14 H 3.837943 3.294266 2.154512 3.395586 4.935127 15 H 3.466386 3.258719 2.118083 2.975860 4.494207 16 C 2.494261 1.489760 2.519113 2.889162 3.471419 17 H 3.395759 2.154506 3.295231 3.838484 4.313629 18 H 2.974675 2.118018 3.257725 3.464832 3.809381 19 O 4.537412 3.708166 3.707261 4.537039 5.410422 20 C 4.181707 3.766569 2.829044 3.781654 5.088959 21 O 5.164400 4.836602 3.369984 4.524377 6.109890 22 C 3.781935 2.828890 3.765573 4.181580 4.492425 23 O 4.524518 3.369250 4.834953 5.163992 5.118815 6 7 8 9 10 6 H 0.000000 7 C 3.770056 0.000000 8 H 3.893741 1.092602 0.000000 9 C 3.266599 1.410079 2.234318 0.000000 10 H 2.895785 2.234370 2.693858 1.092568 0.000000 11 H 2.516093 3.666144 4.407896 2.560563 2.504515 12 H 4.310854 2.559694 2.503038 3.665742 4.406181 13 C 3.471575 3.189721 4.056467 2.834205 3.515239 14 H 4.313560 3.401852 4.423141 2.889361 3.660613 15 H 3.810562 4.277778 5.078565 3.887872 4.438442 16 C 3.983717 2.833872 3.514968 3.190876 4.056776 17 H 4.935719 2.889929 3.660444 3.404571 4.425271 18 H 4.492409 3.887480 4.438015 4.278470 5.077997 19 O 5.409886 2.360343 3.341936 2.360319 3.342307 20 C 4.491591 2.330062 3.345765 1.488146 2.248246 21 O 5.117667 3.538901 4.532860 2.503274 2.931701 22 C 5.089192 1.488219 2.248152 2.330072 3.346177 23 O 6.110092 2.503298 2.931701 3.538901 4.533376 11 12 13 14 15 11 H 0.000000 12 H 4.882623 0.000000 13 C 2.206023 3.506842 0.000000 14 H 2.489197 4.169097 1.124009 0.000000 15 H 2.592619 4.215102 1.126176 1.800312 0.000000 16 C 3.506965 2.206094 1.522067 2.179865 2.170210 17 H 4.170217 2.488919 2.179891 2.291932 2.901923 18 H 4.214141 2.593109 2.170210 2.902813 2.261099 19 O 4.102631 4.104259 3.346114 2.757222 4.388510 20 C 2.952723 4.456057 2.946065 2.417097 3.968504 21 O 3.106537 5.597220 3.474070 2.695445 4.299959 22 C 4.454844 2.953290 3.483884 3.324319 4.570621 23 O 5.595387 3.106820 4.335659 4.171627 5.338000 16 17 18 19 20 16 C 0.000000 17 H 1.124008 0.000000 18 H 1.126172 1.800498 0.000000 19 O 3.347641 2.760901 4.390751 0.000000 20 C 3.486630 3.329279 4.573463 1.409675 0.000000 21 O 4.339678 4.177956 5.342379 2.233982 1.220538 22 C 2.945353 2.417254 3.968499 1.409629 2.279676 23 O 3.471730 2.692763 4.298591 2.233990 3.406780 21 22 23 21 O 0.000000 22 C 3.406743 0.000000 23 O 4.437611 1.220533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307025 0.695864 -0.664920 2 6 0 1.371850 1.354857 0.132308 3 6 0 1.369669 -1.356156 0.136038 4 6 0 2.305917 -0.700900 -0.662941 5 1 0 2.915610 1.250625 -1.393432 6 1 0 2.913655 -1.258742 -1.389812 7 6 0 -0.291808 0.704494 -1.099917 8 1 0 0.066134 1.345754 -1.908892 9 6 0 -0.292632 -0.705585 -1.099279 10 1 0 0.065827 -1.348103 -1.906980 11 1 0 1.209728 -2.441954 0.034044 12 1 0 1.213827 2.440663 0.027387 13 6 0 0.965408 -0.759524 1.439844 14 1 0 -0.045913 -1.142669 1.746155 15 1 0 1.691640 -1.129163 2.217164 16 6 0 0.967540 0.762540 1.438095 17 1 0 -0.042340 1.149260 1.744664 18 1 0 1.695966 1.131929 2.213473 19 8 0 -2.077451 0.001079 0.274094 20 6 0 -1.426131 -1.139362 -0.238119 21 8 0 -1.888055 -2.217898 0.098181 22 6 0 -1.424416 1.140314 -0.238491 23 8 0 -1.884326 2.219711 0.097790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200431 0.8807224 0.6753390 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5480704163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Exo_TS_From_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000578 -0.000082 0.000523 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197250348E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010288 0.000007736 0.000012556 2 6 0.000029948 -0.000005366 -0.000017882 3 6 -0.000001879 0.000017970 -0.000028310 4 6 -0.000009907 -0.000012352 0.000028549 5 1 -0.000003275 0.000002511 -0.000000895 6 1 -0.000000679 0.000004174 -0.000001179 7 6 -0.000006667 0.000031503 -0.000029738 8 1 0.000010767 -0.000002019 0.000007515 9 6 0.000002726 -0.000024107 0.000003701 10 1 -0.000013887 -0.000002360 -0.000006358 11 1 0.000003788 0.000000360 -0.000003169 12 1 0.000006526 0.000000756 0.000006990 13 6 0.000001832 -0.000014118 0.000029903 14 1 -0.000018856 -0.000002205 -0.000023884 15 1 0.000008898 0.000001655 -0.000004761 16 6 -0.000003196 0.000002536 -0.000010697 17 1 -0.000004933 -0.000001709 -0.000009773 18 1 -0.000007648 0.000003129 0.000004737 19 8 0.000008164 -0.000004428 -0.000002956 20 6 -0.000002007 0.000010014 0.000032505 21 8 0.000013755 0.000015073 0.000003619 22 6 -0.000000820 -0.000023643 0.000008828 23 8 -0.000002362 -0.000005110 0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032505 RMS 0.000013014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026941 RMS 0.000008524 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06019 0.00107 0.00450 0.00809 0.00913 Eigenvalues --- 0.01159 0.01315 0.01390 0.01974 0.02273 Eigenvalues --- 0.02575 0.02640 0.02879 0.03284 0.03645 Eigenvalues --- 0.03687 0.03812 0.04115 0.04309 0.04440 Eigenvalues --- 0.04486 0.04762 0.04927 0.05338 0.06656 Eigenvalues --- 0.06947 0.07354 0.07806 0.08159 0.08412 Eigenvalues --- 0.08894 0.09457 0.09768 0.10467 0.12230 Eigenvalues --- 0.13492 0.15107 0.16901 0.18327 0.28578 Eigenvalues --- 0.31075 0.32285 0.32358 0.33458 0.36255 Eigenvalues --- 0.38417 0.39391 0.39834 0.40639 0.41288 Eigenvalues --- 0.41443 0.41990 0.42823 0.43502 0.44025 Eigenvalues --- 0.46473 0.48024 0.48926 0.54439 0.60950 Eigenvalues --- 0.72862 1.19382 1.20620 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.57263 0.54453 -0.14079 0.13796 -0.13500 D34 D64 D72 D3 D33 1 0.13119 0.12695 -0.12371 -0.12345 0.12058 RFO step: Lambda0=2.269427112D-10 Lambda=-2.53402007D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081374 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63507 -0.00002 0.00000 -0.00009 -0.00009 2.63498 R2 2.63951 0.00001 0.00000 -0.00001 -0.00001 2.63950 R3 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R4 4.10079 0.00000 0.00000 0.00065 0.00065 4.10145 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 2.81524 0.00000 0.00000 0.00001 0.00001 2.81525 R7 2.63499 -0.00001 0.00000 -0.00001 -0.00001 2.63498 R8 4.10227 -0.00002 0.00000 -0.00083 -0.00083 4.10144 R9 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R10 2.81519 -0.00001 0.00000 0.00006 0.00006 2.81525 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06472 0.00000 0.00000 -0.00005 -0.00005 2.06467 R13 2.66466 0.00000 0.00000 0.00005 0.00005 2.66472 R14 2.81233 0.00000 0.00000 -0.00004 -0.00004 2.81229 R15 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R16 2.81219 0.00000 0.00000 0.00010 0.00010 2.81229 R17 2.12407 0.00001 0.00000 0.00002 0.00002 2.12409 R18 2.12817 0.00000 0.00000 -0.00002 -0.00002 2.12814 R19 2.87629 0.00000 0.00000 0.00003 0.00003 2.87632 R20 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R21 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12814 R22 2.66390 -0.00001 0.00000 -0.00008 -0.00008 2.66382 R23 2.66381 -0.00001 0.00000 0.00000 0.00000 2.66381 R24 2.30648 -0.00002 0.00000 -0.00001 -0.00001 2.30648 R25 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06150 0.00000 0.00000 0.00001 0.00001 2.06152 A2 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A3 2.10127 0.00000 0.00000 0.00001 0.00001 2.10128 A4 1.61869 0.00002 0.00000 -0.00011 -0.00011 1.61858 A5 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A6 2.08890 0.00000 0.00000 0.00016 0.00016 2.08906 A7 1.70245 0.00001 0.00000 0.00017 0.00017 1.70262 A8 1.74212 -0.00003 0.00000 -0.00030 -0.00030 1.74182 A9 2.02215 0.00000 0.00000 -0.00006 -0.00006 2.02209 A10 1.61807 0.00002 0.00000 0.00046 0.00046 1.61853 A11 2.10287 0.00000 0.00000 -0.00006 -0.00006 2.10281 A12 2.08919 0.00000 0.00000 -0.00013 -0.00013 2.08907 A13 1.70262 0.00000 0.00000 0.00004 0.00004 1.70267 A14 1.74184 -0.00002 0.00000 -0.00002 -0.00002 1.74182 A15 2.02209 0.00000 0.00000 -0.00001 -0.00001 2.02208 A16 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A17 2.10132 -0.00001 0.00000 -0.00003 -0.00003 2.10129 A18 2.10775 0.00000 0.00000 0.00004 0.00004 2.10779 A19 1.56417 0.00001 0.00000 0.00005 0.00005 1.56422 A20 1.87538 0.00000 0.00000 -0.00024 -0.00024 1.87514 A21 1.73859 -0.00001 0.00000 -0.00044 -0.00044 1.73815 A22 2.19869 0.00000 0.00000 0.00011 0.00011 2.19880 A23 2.10136 0.00001 0.00000 0.00019 0.00019 2.10155 A24 1.86726 -0.00001 0.00000 0.00000 0.00000 1.86726 A25 1.87496 0.00000 0.00000 0.00022 0.00022 1.87519 A26 1.56401 0.00001 0.00000 0.00024 0.00024 1.56424 A27 1.73818 -0.00002 0.00000 -0.00006 -0.00006 1.73812 A28 2.19883 -0.00001 0.00000 -0.00005 -0.00005 2.19878 A29 1.86732 0.00000 0.00000 -0.00006 -0.00006 1.86726 A30 2.10166 0.00001 0.00000 -0.00011 -0.00011 2.10156 A31 1.92426 -0.00002 0.00000 -0.00011 -0.00011 1.92414 A32 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87301 A33 1.98134 0.00000 0.00000 -0.00009 -0.00009 1.98125 A34 1.85483 0.00001 0.00000 0.00020 0.00020 1.85504 A35 1.92032 0.00001 0.00000 -0.00001 -0.00001 1.92031 A36 1.90510 0.00000 0.00000 0.00004 0.00004 1.90514 A37 1.98120 0.00000 0.00000 0.00005 0.00005 1.98124 A38 1.92422 -0.00001 0.00000 -0.00007 -0.00007 1.92414 A39 1.87290 0.00000 0.00000 0.00010 0.00010 1.87300 A40 1.92035 0.00000 0.00000 -0.00005 -0.00005 1.92031 A41 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 A42 1.85511 0.00000 0.00000 -0.00006 -0.00006 1.85505 A43 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 A44 1.90326 0.00000 0.00000 0.00004 0.00004 1.90330 A45 2.35363 0.00000 0.00000 -0.00006 -0.00006 2.35357 A46 2.02629 0.00000 0.00000 0.00002 0.00002 2.02631 A47 1.90326 0.00000 0.00000 0.00003 0.00003 1.90330 A48 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A49 2.02637 -0.00001 0.00000 -0.00005 -0.00005 2.02632 D1 -1.19655 0.00001 0.00000 0.00014 0.00014 -1.19641 D2 -2.94905 0.00000 0.00000 0.00001 0.00001 -2.94904 D3 0.59995 -0.00001 0.00000 -0.00024 -0.00024 0.59971 D4 1.77595 0.00001 0.00000 0.00011 0.00011 1.77606 D5 0.02344 -0.00001 0.00000 -0.00003 -0.00003 0.02342 D6 -2.71074 -0.00001 0.00000 -0.00028 -0.00028 -2.71102 D7 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00002 D8 2.97323 0.00000 0.00000 -0.00009 -0.00009 2.97314 D9 -2.97307 0.00000 0.00000 -0.00003 -0.00003 -2.97310 D10 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D11 -1.19634 -0.00001 0.00000 0.00076 0.00076 -1.19558 D12 1.03521 0.00000 0.00000 0.00084 0.00084 1.03605 D13 2.97840 -0.00002 0.00000 0.00060 0.00060 2.97900 D14 0.91970 0.00000 0.00000 0.00077 0.00077 0.92047 D15 -3.13193 0.00000 0.00000 0.00085 0.00085 -3.13108 D16 -1.18874 -0.00001 0.00000 0.00060 0.00060 -1.18814 D17 2.97916 -0.00001 0.00000 0.00067 0.00067 2.97983 D18 -1.07248 -0.00001 0.00000 0.00076 0.00076 -1.07172 D19 0.87071 -0.00002 0.00000 0.00051 0.00051 0.87122 D20 -0.57484 0.00001 0.00000 0.00091 0.00091 -0.57392 D21 -2.73835 0.00001 0.00000 0.00100 0.00100 -2.73735 D22 1.53162 0.00001 0.00000 0.00105 0.00105 1.53267 D23 1.15114 0.00001 0.00000 0.00065 0.00065 1.15178 D24 -1.01237 0.00001 0.00000 0.00073 0.00073 -1.01165 D25 -3.02559 0.00001 0.00000 0.00078 0.00078 -3.02481 D26 2.95598 0.00000 0.00000 0.00066 0.00066 2.95664 D27 0.79247 0.00000 0.00000 0.00074 0.00074 0.79321 D28 -1.22075 0.00000 0.00000 0.00080 0.00080 -1.21995 D29 1.19644 -0.00001 0.00000 -0.00005 -0.00005 1.19639 D30 -1.77605 -0.00001 0.00000 -0.00002 -0.00002 -1.77608 D31 2.94879 0.00000 0.00000 0.00027 0.00027 2.94906 D32 -0.02371 0.00000 0.00000 0.00030 0.00030 -0.02341 D33 -0.59941 0.00000 0.00000 -0.00028 -0.00028 -0.59969 D34 2.71128 0.00001 0.00000 -0.00025 -0.00025 2.71103 D35 -1.03721 0.00001 0.00000 0.00098 0.00098 -1.03623 D36 1.19433 0.00001 0.00000 0.00107 0.00107 1.19540 D37 -2.98017 0.00002 0.00000 0.00101 0.00101 -2.97917 D38 3.12995 0.00000 0.00000 0.00096 0.00096 3.13091 D39 -0.92169 0.00000 0.00000 0.00105 0.00105 -0.92064 D40 1.18699 0.00001 0.00000 0.00098 0.00098 1.18797 D41 1.07058 0.00001 0.00000 0.00096 0.00096 1.07154 D42 -2.98106 0.00001 0.00000 0.00105 0.00105 -2.98001 D43 -0.87238 0.00002 0.00000 0.00098 0.00098 -0.87140 D44 2.73648 0.00000 0.00000 0.00077 0.00077 2.73725 D45 -1.53374 0.00000 0.00000 0.00095 0.00095 -1.53279 D46 0.57288 0.00000 0.00000 0.00093 0.00093 0.57381 D47 1.01133 -0.00001 0.00000 0.00027 0.00027 1.01159 D48 3.02430 -0.00001 0.00000 0.00045 0.00045 3.02474 D49 -1.15227 -0.00001 0.00000 0.00043 0.00043 -1.15184 D50 -0.79355 0.00000 0.00000 0.00023 0.00023 -0.79331 D51 1.21942 0.00000 0.00000 0.00041 0.00041 1.21983 D52 -2.95715 0.00000 0.00000 0.00040 0.00040 -2.95675 D53 0.00114 0.00000 0.00000 -0.00104 -0.00104 0.00010 D54 -1.79058 -0.00001 0.00000 -0.00151 -0.00151 -1.79209 D55 1.85416 -0.00002 0.00000 -0.00104 -0.00104 1.85312 D56 1.79335 0.00001 0.00000 -0.00111 -0.00111 1.79224 D57 0.00163 0.00000 0.00000 -0.00159 -0.00159 0.00004 D58 -2.63681 -0.00002 0.00000 -0.00112 -0.00112 -2.63793 D59 -1.85249 0.00001 0.00000 -0.00045 -0.00045 -1.85294 D60 2.63897 0.00000 0.00000 -0.00092 -0.00092 2.63805 D61 0.00053 -0.00001 0.00000 -0.00045 -0.00045 0.00008 D62 -1.94007 0.00001 0.00000 0.00079 0.00079 -1.93929 D63 1.20445 0.00001 0.00000 0.00078 0.00078 1.20522 D64 2.68060 0.00001 0.00000 0.00095 0.00095 2.68155 D65 -0.45807 0.00000 0.00000 0.00094 0.00094 -0.45712 D66 0.00950 0.00001 0.00000 0.00036 0.00036 0.00985 D67 -3.12917 0.00000 0.00000 0.00035 0.00035 -3.12882 D68 1.93858 0.00000 0.00000 0.00061 0.00061 1.93919 D69 -1.20610 0.00000 0.00000 0.00078 0.00078 -1.20532 D70 -0.01039 0.00001 0.00000 0.00041 0.00041 -0.00999 D71 3.12811 0.00001 0.00000 0.00058 0.00058 3.12869 D72 -2.68247 0.00000 0.00000 0.00083 0.00083 -2.68164 D73 0.45604 0.00000 0.00000 0.00100 0.00100 0.45703 D74 0.00126 0.00000 0.00000 -0.00119 -0.00119 0.00007 D75 2.16688 -0.00001 0.00000 -0.00129 -0.00129 2.16559 D76 -2.08694 -0.00001 0.00000 -0.00137 -0.00137 -2.08830 D77 -2.16448 0.00001 0.00000 -0.00097 -0.00097 -2.16545 D78 0.00113 0.00001 0.00000 -0.00107 -0.00107 0.00007 D79 2.03051 0.00001 0.00000 -0.00115 -0.00115 2.02936 D80 2.08970 0.00000 0.00000 -0.00123 -0.00123 2.08847 D81 -2.02788 -0.00001 0.00000 -0.00133 -0.00133 -2.02920 D82 0.00150 -0.00001 0.00000 -0.00141 -0.00141 0.00009 D83 0.01633 0.00000 0.00000 -0.00018 -0.00018 0.01615 D84 -3.12283 0.00000 0.00000 -0.00032 -0.00032 -3.12314 D85 -0.01600 0.00000 0.00000 -0.00010 -0.00010 -0.01610 D86 3.12328 0.00000 0.00000 -0.00009 -0.00009 3.12319 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004646 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-1.265877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334196 0.697494 -0.651461 2 6 0 1.401308 1.355242 0.149386 3 6 0 1.400445 -1.355747 0.150534 4 6 0 2.333761 -0.699269 -0.650862 5 1 0 2.940142 1.253282 -1.381394 6 1 0 2.939374 -1.256069 -1.380299 7 6 0 -0.266142 0.704832 -1.078287 8 1 0 0.089238 1.346361 -1.888146 9 6 0 -0.266509 -0.705275 -1.077768 10 1 0 0.088574 -1.347570 -1.887151 11 1 0 1.240906 -2.441572 0.048121 12 1 0 1.242435 2.441074 0.046035 13 6 0 1.000553 -0.760608 1.456406 14 1 0 -0.009264 -1.145028 1.766099 15 1 0 1.730169 -1.130097 2.230606 16 6 0 1.001091 0.761475 1.455780 17 1 0 -0.008432 1.146865 1.765226 18 1 0 1.731037 1.131087 2.229610 19 8 0 -2.046426 0.000756 0.302344 20 6 0 -1.396492 -1.139421 -0.212094 21 8 0 -1.856420 -2.218137 0.126346 22 6 0 -1.395828 1.140212 -0.212845 23 8 0 -1.855093 2.219422 0.124922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394371 0.000000 3 C 2.393927 2.710990 0.000000 4 C 1.396762 2.393925 1.394374 0.000000 5 H 1.099488 2.172946 3.394776 2.171136 0.000000 6 H 2.171141 3.394780 2.172944 1.099487 2.509352 7 C 2.635146 2.170393 2.921216 2.985580 3.266945 8 H 2.643910 2.423457 3.629996 3.279231 2.897088 9 C 2.985493 2.921173 2.170386 2.635088 3.769714 10 H 3.279029 3.629868 2.423475 2.643779 3.892513 11 H 3.396827 3.801550 1.102251 2.172218 4.310785 12 H 2.172215 1.102249 3.801545 3.396823 2.516071 13 C 2.889251 2.519073 1.489767 2.494350 3.983826 14 H 3.838137 3.294667 2.154468 3.395610 4.935342 15 H 3.465725 3.258303 2.118097 2.975364 4.493448 16 C 2.494339 1.489765 2.519083 2.889242 3.471505 17 H 3.395618 2.154467 3.294728 3.838171 4.313541 18 H 2.975295 2.118089 3.258250 3.465631 3.810016 19 O 4.537074 3.707411 3.707299 4.537033 5.410144 20 C 4.181547 3.765860 2.828631 3.781671 5.089075 21 O 5.164025 4.835531 3.369195 4.524227 6.109913 22 C 3.781728 2.828678 3.765767 4.181553 4.492097 23 O 4.524288 3.369206 4.835392 5.164018 5.118270 6 7 8 9 10 6 H 0.000000 7 C 3.769838 0.000000 8 H 3.892792 1.092578 0.000000 9 C 3.266892 1.410108 2.234386 0.000000 10 H 2.896951 2.234377 2.693932 1.092578 0.000000 11 H 2.516067 3.666040 4.407257 2.560206 2.503994 12 H 4.310788 2.560165 2.503860 3.665973 4.407088 13 C 3.471513 3.190094 4.056580 2.833822 3.515053 14 H 4.313539 3.402720 4.423825 2.889142 3.660168 15 H 3.810076 4.277966 5.078348 3.887484 4.438248 16 C 3.983813 2.833828 3.515026 3.190146 4.056592 17 H 4.935380 2.889182 3.660118 3.402888 4.423966 18 H 4.493332 3.887493 4.438216 4.277987 5.078301 19 O 5.410092 2.360354 3.342148 2.360359 3.342169 20 C 4.491997 2.330075 3.345991 1.488199 2.248236 21 O 5.118124 3.538908 4.533146 2.503290 2.931733 22 C 5.089115 1.488199 2.248233 2.330081 3.346014 23 O 6.109962 2.503289 2.931739 3.538914 4.533178 11 12 13 14 15 11 H 0.000000 12 H 4.882647 0.000000 13 C 2.206055 3.506910 0.000000 14 H 2.489056 4.169593 1.124019 0.000000 15 H 2.592795 4.214677 1.126165 1.800449 0.000000 16 C 3.506925 2.206056 1.522083 2.179878 2.170243 17 H 4.169674 2.489029 2.179879 2.291894 2.902390 18 H 4.214620 2.592836 2.170245 2.902446 2.261185 19 O 4.103187 4.103347 3.345984 2.757794 4.388586 20 C 2.952825 4.455392 2.945032 2.416130 3.967730 21 O 3.106360 5.596213 3.472139 2.693017 4.298298 22 C 4.455295 2.952913 3.484560 3.325824 4.571281 23 O 5.596067 3.106450 4.336835 4.173736 5.339221 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126165 1.800459 0.000000 19 O 3.346112 2.758081 4.388762 0.000000 20 C 3.484769 3.326201 4.571495 1.409632 0.000000 21 O 4.337148 4.174234 5.339558 2.233957 1.220534 22 C 2.944991 2.416129 3.967740 1.409630 2.279633 23 O 3.471970 2.692792 4.298199 2.233957 3.406716 21 22 23 21 O 0.000000 22 C 3.406714 0.000000 23 O 4.437559 1.220534 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306700 0.698188 -0.663523 2 6 0 1.370713 1.355453 0.134099 3 6 0 1.370520 -1.355537 0.134393 4 6 0 2.306609 -0.698575 -0.663364 5 1 0 2.915184 1.254356 -1.391052 6 1 0 2.915035 -1.254996 -1.390747 7 6 0 -0.292056 0.705017 -1.099893 8 1 0 0.066136 1.346889 -1.908240 9 6 0 -0.292074 -0.705091 -1.099819 10 1 0 0.066139 -1.347043 -1.908093 11 1 0 1.211628 -2.441369 0.031054 12 1 0 1.211951 2.441278 0.030506 13 6 0 0.965687 -0.760907 1.438974 14 1 0 -0.045165 -1.145675 1.744836 15 1 0 1.692547 -1.130460 2.215732 16 6 0 0.965849 0.761175 1.438828 17 1 0 -0.044899 1.146219 1.744686 18 1 0 1.692857 1.130725 2.215450 19 8 0 -2.077222 0.000066 0.273969 20 6 0 -1.425120 -1.139788 -0.238436 21 8 0 -1.886020 -2.218725 0.097974 22 6 0 -1.425021 1.139845 -0.238469 23 8 0 -1.885791 2.218834 0.097948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200869 0.8808749 0.6754234 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5616165869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Exo_TS_From_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000348 0.000081 -0.000316 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198498398E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002211 -0.000004364 -0.000005878 2 6 -0.000002320 0.000005368 0.000004539 3 6 -0.000000676 -0.000001642 0.000005213 4 6 0.000001236 0.000003106 -0.000002177 5 1 0.000000014 -0.000000092 0.000000243 6 1 -0.000000060 0.000000536 -0.000000527 7 6 0.000002615 0.000003015 0.000006608 8 1 0.000000259 -0.000000732 0.000000154 9 6 -0.000008194 -0.000003458 0.000001118 10 1 -0.000000683 -0.000000201 -0.000000168 11 1 -0.000001061 0.000001588 -0.000000622 12 1 0.000000105 0.000000129 0.000000467 13 6 -0.000000497 0.000000234 -0.000001243 14 1 0.000001218 0.000000174 0.000002013 15 1 0.000000160 -0.000000126 -0.000000117 16 6 -0.000001193 -0.000002090 -0.000002101 17 1 0.000002221 -0.000000296 0.000002837 18 1 -0.000000915 0.000000170 0.000000470 19 8 -0.000000793 -0.000001016 0.000000348 20 6 0.000004819 0.000000159 -0.000003324 21 8 -0.000000510 -0.000001099 0.000000026 22 6 0.000003448 -0.000001201 -0.000007995 23 8 -0.000001405 0.000001837 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008194 RMS 0.000002575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005237 RMS 0.000001361 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06046 0.00088 0.00446 0.00754 0.00909 Eigenvalues --- 0.01157 0.01329 0.01394 0.01972 0.02275 Eigenvalues --- 0.02623 0.02671 0.02902 0.03294 0.03673 Eigenvalues --- 0.03691 0.03820 0.04118 0.04304 0.04441 Eigenvalues --- 0.04522 0.04761 0.04929 0.05327 0.06722 Eigenvalues --- 0.06958 0.07361 0.07814 0.08163 0.08490 Eigenvalues --- 0.08930 0.09459 0.09771 0.10553 0.12230 Eigenvalues --- 0.13491 0.15104 0.16900 0.18323 0.28577 Eigenvalues --- 0.31081 0.32285 0.32358 0.33460 0.36255 Eigenvalues --- 0.38417 0.39391 0.39834 0.40642 0.41287 Eigenvalues --- 0.41443 0.41990 0.42824 0.43500 0.44025 Eigenvalues --- 0.46489 0.48024 0.48926 0.54430 0.60962 Eigenvalues --- 0.72868 1.19382 1.20623 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.57331 0.54460 -0.14031 0.13771 -0.13431 D34 D64 D72 D3 D33 1 0.13027 0.12718 -0.12411 -0.12309 0.12062 RFO step: Lambda0=8.379245214D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028345 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00000 0.00000 0.00004 0.00004 2.63502 R2 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10145 0.00000 0.00000 -0.00003 -0.00003 4.10142 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R7 2.63498 0.00000 0.00000 0.00002 0.00002 2.63501 R8 4.10144 0.00000 0.00000 0.00005 0.00005 4.10149 R9 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R10 2.81525 0.00000 0.00000 -0.00002 -0.00002 2.81523 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R14 2.81229 -0.00001 0.00000 -0.00002 -0.00002 2.81227 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06468 R16 2.81229 -0.00001 0.00000 -0.00001 -0.00001 2.81228 R17 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R18 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R19 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87631 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12408 R21 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.66382 0.00000 0.00000 0.00001 0.00001 2.66383 R23 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A4 1.61858 0.00000 0.00000 -0.00012 -0.00012 1.61846 A5 2.10281 0.00000 0.00000 -0.00001 -0.00001 2.10280 A6 2.08906 0.00000 0.00000 0.00002 0.00002 2.08908 A7 1.70262 0.00000 0.00000 0.00005 0.00005 1.70267 A8 1.74182 0.00000 0.00000 0.00008 0.00008 1.74190 A9 2.02209 0.00000 0.00000 -0.00001 -0.00001 2.02208 A10 1.61853 0.00000 0.00000 -0.00002 -0.00002 1.61852 A11 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A12 2.08907 0.00000 0.00000 -0.00003 -0.00003 2.08904 A13 1.70267 0.00000 0.00000 -0.00004 -0.00004 1.70263 A14 1.74182 0.00000 0.00000 0.00006 0.00006 1.74187 A15 2.02208 0.00000 0.00000 0.00003 0.00003 2.02211 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06151 A17 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A19 1.56422 0.00000 0.00000 0.00000 0.00000 1.56422 A20 1.87514 0.00000 0.00000 -0.00001 -0.00001 1.87513 A21 1.73815 0.00000 0.00000 -0.00002 -0.00002 1.73814 A22 2.19880 0.00000 0.00000 0.00000 0.00000 2.19879 A23 2.10155 0.00000 0.00000 0.00001 0.00001 2.10156 A24 1.86726 0.00000 0.00000 0.00000 0.00000 1.86727 A25 1.87519 0.00000 0.00000 0.00001 0.00001 1.87519 A26 1.56424 0.00000 0.00000 -0.00008 -0.00008 1.56417 A27 1.73812 0.00000 0.00000 0.00014 0.00014 1.73826 A28 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A29 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A30 2.10156 0.00000 0.00000 -0.00003 -0.00003 2.10152 A31 1.92414 0.00000 0.00000 0.00004 0.00004 1.92419 A32 1.87301 0.00000 0.00000 -0.00003 -0.00003 1.87298 A33 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A34 1.85504 0.00000 0.00000 -0.00002 -0.00002 1.85502 A35 1.92031 0.00000 0.00000 0.00001 0.00001 1.92031 A36 1.90514 0.00000 0.00000 -0.00001 -0.00001 1.90513 A37 1.98124 0.00000 0.00000 0.00002 0.00002 1.98126 A38 1.92414 0.00000 0.00000 0.00003 0.00003 1.92417 A39 1.87300 0.00000 0.00000 0.00001 0.00001 1.87301 A40 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92030 A41 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A42 1.85505 0.00000 0.00000 -0.00006 -0.00006 1.85499 A43 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A44 1.90330 0.00000 0.00000 0.00000 0.00000 1.90329 A45 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A46 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A47 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90329 A48 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A49 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 D1 -1.19641 0.00000 0.00000 -0.00004 -0.00004 -1.19645 D2 -2.94904 0.00000 0.00000 -0.00003 -0.00003 -2.94907 D3 0.59971 0.00000 0.00000 -0.00002 -0.00002 0.59969 D4 1.77606 0.00000 0.00000 -0.00008 -0.00008 1.77597 D5 0.02342 0.00000 0.00000 -0.00007 -0.00007 0.02335 D6 -2.71102 0.00000 0.00000 -0.00006 -0.00006 -2.71108 D7 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D8 2.97314 0.00000 0.00000 -0.00011 -0.00011 2.97303 D9 -2.97310 0.00000 0.00000 -0.00006 -0.00006 -2.97316 D10 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D11 -1.19558 0.00000 0.00000 0.00036 0.00036 -1.19522 D12 1.03605 0.00000 0.00000 0.00036 0.00036 1.03641 D13 2.97900 0.00000 0.00000 0.00036 0.00036 2.97935 D14 0.92047 0.00000 0.00000 0.00033 0.00033 0.92081 D15 -3.13108 0.00000 0.00000 0.00033 0.00033 -3.13075 D16 -1.18814 0.00000 0.00000 0.00033 0.00033 -1.18781 D17 2.97983 0.00000 0.00000 0.00036 0.00036 2.98019 D18 -1.07172 0.00000 0.00000 0.00035 0.00035 -1.07137 D19 0.87122 0.00000 0.00000 0.00035 0.00035 0.87158 D20 -0.57392 0.00000 0.00000 0.00024 0.00024 -0.57368 D21 -2.73735 0.00000 0.00000 0.00022 0.00022 -2.73714 D22 1.53267 0.00000 0.00000 0.00026 0.00026 1.53293 D23 1.15178 0.00000 0.00000 0.00015 0.00015 1.15193 D24 -1.01165 0.00000 0.00000 0.00012 0.00012 -1.01152 D25 -3.02481 0.00000 0.00000 0.00017 0.00017 -3.02464 D26 2.95664 0.00000 0.00000 0.00025 0.00025 2.95689 D27 0.79321 0.00000 0.00000 0.00022 0.00022 0.79343 D28 -1.21995 0.00000 0.00000 0.00027 0.00027 -1.21968 D29 1.19639 0.00000 0.00000 0.00004 0.00004 1.19643 D30 -1.77608 0.00000 0.00000 0.00005 0.00005 -1.77603 D31 2.94906 0.00000 0.00000 -0.00002 -0.00002 2.94904 D32 -0.02341 0.00000 0.00000 -0.00001 -0.00001 -0.02342 D33 -0.59969 0.00000 0.00000 -0.00001 -0.00001 -0.59970 D34 2.71103 0.00000 0.00000 0.00000 0.00000 2.71103 D35 -1.03623 0.00000 0.00000 0.00030 0.00030 -1.03593 D36 1.19540 0.00000 0.00000 0.00027 0.00027 1.19567 D37 -2.97917 0.00000 0.00000 0.00023 0.00023 -2.97893 D38 3.13091 0.00000 0.00000 0.00031 0.00031 3.13122 D39 -0.92064 0.00000 0.00000 0.00028 0.00028 -0.92036 D40 1.18797 0.00000 0.00000 0.00025 0.00025 1.18822 D41 1.07154 0.00000 0.00000 0.00027 0.00027 1.07181 D42 -2.98001 0.00000 0.00000 0.00025 0.00025 -2.97977 D43 -0.87140 0.00000 0.00000 0.00021 0.00021 -0.87119 D44 2.73725 0.00000 0.00000 0.00028 0.00028 2.73753 D45 -1.53279 0.00000 0.00000 0.00026 0.00026 -1.53253 D46 0.57381 0.00000 0.00000 0.00024 0.00024 0.57405 D47 1.01159 0.00000 0.00000 0.00027 0.00027 1.01187 D48 3.02474 0.00000 0.00000 0.00026 0.00026 3.02500 D49 -1.15184 0.00000 0.00000 0.00023 0.00023 -1.15161 D50 -0.79331 0.00000 0.00000 0.00028 0.00028 -0.79303 D51 1.21983 0.00000 0.00000 0.00027 0.00027 1.22010 D52 -2.95675 0.00000 0.00000 0.00024 0.00024 -2.95651 D53 0.00010 0.00000 0.00000 -0.00038 -0.00038 -0.00028 D54 -1.79209 0.00000 0.00000 -0.00029 -0.00029 -1.79238 D55 1.85312 0.00000 0.00000 -0.00022 -0.00022 1.85290 D56 1.79224 0.00000 0.00000 -0.00039 -0.00039 1.79185 D57 0.00004 0.00000 0.00000 -0.00029 -0.00029 -0.00025 D58 -2.63793 0.00000 0.00000 -0.00022 -0.00022 -2.63815 D59 -1.85294 0.00000 0.00000 -0.00036 -0.00036 -1.85330 D60 2.63805 0.00000 0.00000 -0.00027 -0.00027 2.63778 D61 0.00008 0.00000 0.00000 -0.00020 -0.00020 -0.00012 D62 -1.93929 0.00000 0.00000 0.00024 0.00024 -1.93905 D63 1.20522 0.00000 0.00000 0.00030 0.00030 1.20553 D64 2.68155 0.00000 0.00000 0.00025 0.00025 2.68180 D65 -0.45712 0.00000 0.00000 0.00031 0.00031 -0.45681 D66 0.00985 0.00000 0.00000 0.00023 0.00023 0.01008 D67 -3.12882 0.00000 0.00000 0.00029 0.00029 -3.12853 D68 1.93919 0.00000 0.00000 0.00017 0.00017 1.93936 D69 -1.20532 0.00000 0.00000 0.00014 0.00014 -1.20518 D70 -0.00999 0.00000 0.00000 0.00011 0.00011 -0.00988 D71 3.12869 0.00000 0.00000 0.00008 0.00008 3.12877 D72 -2.68164 0.00000 0.00000 0.00016 0.00016 -2.68148 D73 0.45703 0.00000 0.00000 0.00013 0.00013 0.45717 D74 0.00007 0.00000 0.00000 -0.00033 -0.00033 -0.00025 D75 2.16559 0.00000 0.00000 -0.00028 -0.00028 2.16531 D76 -2.08830 0.00000 0.00000 -0.00035 -0.00035 -2.08866 D77 -2.16545 0.00000 0.00000 -0.00039 -0.00039 -2.16584 D78 0.00007 0.00000 0.00000 -0.00034 -0.00034 -0.00027 D79 2.02936 0.00000 0.00000 -0.00041 -0.00041 2.02895 D80 2.08847 0.00000 0.00000 -0.00037 -0.00037 2.08810 D81 -2.02920 0.00000 0.00000 -0.00032 -0.00032 -2.02952 D82 0.00009 0.00000 0.00000 -0.00039 -0.00039 -0.00030 D83 0.01615 0.00000 0.00000 0.00004 0.00004 0.01619 D84 -3.12314 0.00000 0.00000 0.00006 0.00006 -3.12308 D85 -0.01610 0.00000 0.00000 -0.00016 -0.00016 -0.01626 D86 3.12319 0.00000 0.00000 -0.00021 -0.00021 3.12298 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001584 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-3.950446D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1704 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1023 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R14 R(7,22) 1.4882 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,14) 1.124 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R20 R(16,17) 1.124 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2205 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1162 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7681 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3947 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7379 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4822 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6943 -DE/DX = 0.0 ! ! A7 A(7,2,12) 97.5527 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.7989 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.8572 -DE/DX = 0.0 ! ! A10 A(4,3,9) 92.7352 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.4821 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6948 -DE/DX = 0.0 ! ! A13 A(9,3,11) 97.5556 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.7988 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.8568 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1162 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3952 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7677 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.6232 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.4375 -DE/DX = 0.0 ! ! A21 A(2,7,22) 99.5889 -DE/DX = 0.0 ! ! A22 A(8,7,9) 125.9817 -DE/DX = 0.0 ! ! A23 A(8,7,22) 120.4101 -DE/DX = 0.0 ! ! A24 A(9,7,22) 106.9863 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.4403 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.6246 -DE/DX = 0.0 ! ! A27 A(3,9,20) 99.5867 -DE/DX = 0.0 ! ! A28 A(7,9,10) 125.9808 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9859 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.4103 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.2453 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.3153 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5175 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.2858 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.0254 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1565 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.517 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.2454 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.3148 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.0254 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1566 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2866 -DE/DX = 0.0 ! ! A43 A(20,19,22) 107.9172 -DE/DX = 0.0 ! ! A44 A(9,20,19) 109.051 -DE/DX = 0.0 ! ! A45 A(9,20,21) 134.8495 -DE/DX = 0.0 ! ! A46 A(19,20,21) 116.0993 -DE/DX = 0.0 ! ! A47 A(7,22,19) 109.0509 -DE/DX = 0.0 ! ! A48 A(7,22,23) 134.8495 -DE/DX = 0.0 ! ! A49 A(19,22,23) 116.0995 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.549 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -168.9678 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.3606 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 101.7605 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3416 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.33 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3484 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.346 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0014 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.5016 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 59.3614 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) 170.684 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 52.7391 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.3978 -DE/DX = 0.0 ! ! D16 D(12,2,7,22) -68.0753 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 170.7319 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.4051 -DE/DX = 0.0 ! ! D19 D(16,2,7,22) 49.9175 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.8833 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.8388 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.8155 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 65.9924 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -57.963 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -173.3088 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.403 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.4476 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.8982 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 68.5481 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -101.7617 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 168.9686 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3413 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.3598 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.3304 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -59.3717 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 68.4915 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -170.6938 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) 179.3877 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -52.749 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 68.0656 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3947 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -170.7421 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -49.9274 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.8327 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.8223 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.877 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 57.9601 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 173.3051 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -65.9956 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.4536 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.8914 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.4093 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.006 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -102.6795 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 106.1761 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 102.6878 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0023 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -151.1421 -DE/DX = 0.0 ! ! D59 D(22,7,9,3) -106.1656 -DE/DX = 0.0 ! ! D60 D(22,7,9,10) 151.149 -DE/DX = 0.0 ! ! D61 D(22,7,9,20) 0.0045 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) -111.1129 -DE/DX = 0.0 ! ! D63 D(2,7,22,23) 69.0542 -DE/DX = 0.0 ! ! D64 D(8,7,22,19) 153.6417 -DE/DX = 0.0 ! ! D65 D(8,7,22,23) -26.1912 -DE/DX = 0.0 ! ! D66 D(9,7,22,19) 0.5645 -DE/DX = 0.0 ! ! D67 D(9,7,22,23) -179.2684 -DE/DX = 0.0 ! ! D68 D(3,9,20,19) 111.1073 -DE/DX = 0.0 ! ! D69 D(3,9,20,21) -69.0597 -DE/DX = 0.0 ! ! D70 D(7,9,20,19) -0.5722 -DE/DX = 0.0 ! ! D71 D(7,9,20,21) 179.2609 -DE/DX = 0.0 ! ! D72 D(10,9,20,19) -153.6469 -DE/DX = 0.0 ! ! D73 D(10,9,20,21) 26.1862 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0042 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.0792 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.6509 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.071 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.004 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2738 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.6603 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2648 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0051 -DE/DX = 0.0 ! ! D83 D(22,19,20,9) 0.9253 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) -178.9429 -DE/DX = 0.0 ! ! D85 D(20,19,22,7) -0.9225 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) 178.9456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334196 0.697494 -0.651461 2 6 0 1.401308 1.355242 0.149386 3 6 0 1.400445 -1.355747 0.150534 4 6 0 2.333761 -0.699269 -0.650862 5 1 0 2.940142 1.253282 -1.381394 6 1 0 2.939374 -1.256069 -1.380299 7 6 0 -0.266142 0.704832 -1.078287 8 1 0 0.089238 1.346361 -1.888146 9 6 0 -0.266509 -0.705275 -1.077768 10 1 0 0.088574 -1.347570 -1.887151 11 1 0 1.240906 -2.441572 0.048121 12 1 0 1.242435 2.441074 0.046035 13 6 0 1.000553 -0.760608 1.456406 14 1 0 -0.009264 -1.145028 1.766099 15 1 0 1.730169 -1.130097 2.230606 16 6 0 1.001091 0.761475 1.455780 17 1 0 -0.008432 1.146865 1.765226 18 1 0 1.731037 1.131087 2.229610 19 8 0 -2.046426 0.000756 0.302344 20 6 0 -1.396492 -1.139421 -0.212094 21 8 0 -1.856420 -2.218137 0.126346 22 6 0 -1.395828 1.140212 -0.212845 23 8 0 -1.855093 2.219422 0.124922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394371 0.000000 3 C 2.393927 2.710990 0.000000 4 C 1.396762 2.393925 1.394374 0.000000 5 H 1.099488 2.172946 3.394776 2.171136 0.000000 6 H 2.171141 3.394780 2.172944 1.099487 2.509352 7 C 2.635146 2.170393 2.921216 2.985580 3.266945 8 H 2.643910 2.423457 3.629996 3.279231 2.897088 9 C 2.985493 2.921173 2.170386 2.635088 3.769714 10 H 3.279029 3.629868 2.423475 2.643779 3.892513 11 H 3.396827 3.801550 1.102251 2.172218 4.310785 12 H 2.172215 1.102249 3.801545 3.396823 2.516071 13 C 2.889251 2.519073 1.489767 2.494350 3.983826 14 H 3.838137 3.294667 2.154468 3.395610 4.935342 15 H 3.465725 3.258303 2.118097 2.975364 4.493448 16 C 2.494339 1.489765 2.519083 2.889242 3.471505 17 H 3.395618 2.154467 3.294728 3.838171 4.313541 18 H 2.975295 2.118089 3.258250 3.465631 3.810016 19 O 4.537074 3.707411 3.707299 4.537033 5.410144 20 C 4.181547 3.765860 2.828631 3.781671 5.089075 21 O 5.164025 4.835531 3.369195 4.524227 6.109913 22 C 3.781728 2.828678 3.765767 4.181553 4.492097 23 O 4.524288 3.369206 4.835392 5.164018 5.118270 6 7 8 9 10 6 H 0.000000 7 C 3.769838 0.000000 8 H 3.892792 1.092578 0.000000 9 C 3.266892 1.410108 2.234386 0.000000 10 H 2.896951 2.234377 2.693932 1.092578 0.000000 11 H 2.516067 3.666040 4.407257 2.560206 2.503994 12 H 4.310788 2.560165 2.503860 3.665973 4.407088 13 C 3.471513 3.190094 4.056580 2.833822 3.515053 14 H 4.313539 3.402720 4.423825 2.889142 3.660168 15 H 3.810076 4.277966 5.078348 3.887484 4.438248 16 C 3.983813 2.833828 3.515026 3.190146 4.056592 17 H 4.935380 2.889182 3.660118 3.402888 4.423966 18 H 4.493332 3.887493 4.438216 4.277987 5.078301 19 O 5.410092 2.360354 3.342148 2.360359 3.342169 20 C 4.491997 2.330075 3.345991 1.488199 2.248236 21 O 5.118124 3.538908 4.533146 2.503290 2.931733 22 C 5.089115 1.488199 2.248233 2.330081 3.346014 23 O 6.109962 2.503289 2.931739 3.538914 4.533178 11 12 13 14 15 11 H 0.000000 12 H 4.882647 0.000000 13 C 2.206055 3.506910 0.000000 14 H 2.489056 4.169593 1.124019 0.000000 15 H 2.592795 4.214677 1.126165 1.800449 0.000000 16 C 3.506925 2.206056 1.522083 2.179878 2.170243 17 H 4.169674 2.489029 2.179879 2.291894 2.902390 18 H 4.214620 2.592836 2.170245 2.902446 2.261185 19 O 4.103187 4.103347 3.345984 2.757794 4.388586 20 C 2.952825 4.455392 2.945032 2.416130 3.967730 21 O 3.106360 5.596213 3.472139 2.693017 4.298298 22 C 4.455295 2.952913 3.484560 3.325824 4.571281 23 O 5.596067 3.106450 4.336835 4.173736 5.339221 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126165 1.800459 0.000000 19 O 3.346112 2.758081 4.388762 0.000000 20 C 3.484769 3.326201 4.571495 1.409632 0.000000 21 O 4.337148 4.174234 5.339558 2.233957 1.220534 22 C 2.944991 2.416129 3.967740 1.409630 2.279633 23 O 3.471970 2.692792 4.298199 2.233957 3.406716 21 22 23 21 O 0.000000 22 C 3.406714 0.000000 23 O 4.437559 1.220534 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306700 0.698188 -0.663523 2 6 0 1.370713 1.355453 0.134099 3 6 0 1.370520 -1.355537 0.134393 4 6 0 2.306609 -0.698575 -0.663364 5 1 0 2.915184 1.254356 -1.391052 6 1 0 2.915035 -1.254996 -1.390747 7 6 0 -0.292056 0.705017 -1.099893 8 1 0 0.066136 1.346889 -1.908240 9 6 0 -0.292074 -0.705091 -1.099819 10 1 0 0.066139 -1.347043 -1.908093 11 1 0 1.211628 -2.441369 0.031054 12 1 0 1.211951 2.441278 0.030506 13 6 0 0.965687 -0.760907 1.438974 14 1 0 -0.045165 -1.145675 1.744836 15 1 0 1.692547 -1.130460 2.215732 16 6 0 0.965849 0.761175 1.438828 17 1 0 -0.044899 1.146219 1.744686 18 1 0 1.692857 1.130725 2.215450 19 8 0 -2.077222 0.000066 0.273969 20 6 0 -1.425120 -1.139788 -0.238436 21 8 0 -1.886020 -2.218725 0.097974 22 6 0 -1.425021 1.139845 -0.238469 23 8 0 -1.885791 2.218834 0.097948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200869 0.8808749 0.6754234 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148970 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080722 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859924 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 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 C 4.205190 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829376 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205179 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861886 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861889 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892506 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897099 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892503 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264534 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677299 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263257 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677297 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263259 Mulliken charges: 1 1 C -0.148970 2 C -0.080719 3 C -0.080722 4 C -0.148960 5 H 0.140076 6 H 0.140076 7 C -0.205190 8 H 0.170624 9 C -0.205179 10 H 0.170622 11 H 0.138114 12 H 0.138111 13 C -0.151515 14 H 0.107494 15 H 0.102901 16 C -0.151514 17 H 0.107497 18 H 0.102900 19 O -0.264534 20 C 0.322701 21 O -0.263257 22 C 0.322703 23 O -0.263259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008893 2 C 0.057392 3 C 0.057391 4 C -0.008883 7 C -0.034565 9 C -0.034557 13 C 0.058880 16 C 0.058883 19 O -0.264534 20 C 0.322701 21 O -0.263257 22 C 0.322703 23 O -0.263259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2718 Y= -0.0002 Z= -1.7788 Tot= 5.5638 N-N= 4.705616165869D+02 E-N=-8.432746612894D+02 KE=-4.715050978026D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RAM1|ZDO|C10H10O3|MM5713|22-Jan-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.3341963879,0.6974935862,-0.6 514613058|C,1.4013081258,1.355242201,0.1493858458|C,1.4004450145,-1.35 57474146,0.1505340139|C,2.3337605444,-0.6992686936,-0.6508619554|H,2.9 401420507,1.2532821123,-1.3813944101|H,2.9393735768,-1.2560692067,-1.3 802989459|C,-0.2661424361,0.7048321344,-1.0782866755|H,0.0892375145,1. 3463614455,-1.888145775|C,-0.266508977,-0.7052752889,-1.0777684154|H,0 .0885744161,-1.3475699353,-1.8871507682|H,1.2409057678,-2.4415724272,0 .0481205668|H,1.2424353826,2.441074161,0.0460348346|C,1.0005527406,-0. 7606077705,1.456405793|H,-0.0092640408,-1.1450282286,1.7660991812|H,1. 7301688687,-1.1300972332,2.2306057154|C,1.0010911089,0.7614746275,1.45 57796511|H,-0.0084318812,1.1468653386,1.7652260755|H,1.7310371138,1.13 1086986,2.2296103616|O,-2.0464257058,0.0007559871,0.3023437726|C,-1.39 64921293,-1.1394209084,-0.2120942638|O,-1.8564203456,-2.218136945,0.12 63456259|C,-1.3958283939,1.140211922,-0.2128448866|O,-1.8550927033,2.2 194215506,0.1249219641||Version=EM64W-G09RevD.01|State=1-A|HF=-0.05041 98|RMSD=6.040e-009|RMSF=2.575e-006|Dipole=2.0715099,-0.0008327,-0.7074 426|PG=C01 [X(C10H10O3)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 13:50:21 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=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Exo_TS_From_Exo_Product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3341963879,0.6974935862,-0.6514613058 C,0,1.4013081258,1.355242201,0.1493858458 C,0,1.4004450145,-1.3557474146,0.1505340139 C,0,2.3337605444,-0.6992686936,-0.6508619554 H,0,2.9401420507,1.2532821123,-1.3813944101 H,0,2.9393735768,-1.2560692067,-1.3802989459 C,0,-0.2661424361,0.7048321344,-1.0782866755 H,0,0.0892375145,1.3463614455,-1.888145775 C,0,-0.266508977,-0.7052752889,-1.0777684154 H,0,0.0885744161,-1.3475699353,-1.8871507682 H,0,1.2409057678,-2.4415724272,0.0481205668 H,0,1.2424353826,2.441074161,0.0460348346 C,0,1.0005527406,-0.7606077705,1.456405793 H,0,-0.0092640408,-1.1450282286,1.7660991812 H,0,1.7301688687,-1.1300972332,2.2306057154 C,0,1.0010911089,0.7614746275,1.4557796511 H,0,-0.0084318812,1.1468653386,1.7652260755 H,0,1.7310371138,1.131086986,2.2296103616 O,0,-2.0464257058,0.0007559871,0.3023437726 C,0,-1.3964921293,-1.1394209084,-0.2120942638 O,0,-1.8564203456,-2.218136945,0.1263456259 C,0,-1.3958283939,1.140211922,-0.2128448866 O,0,-1.8550927033,2.2194215506,0.1249219641 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1704 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4101 calculate D2E/DX2 analytically ! ! R14 R(7,22) 1.4882 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4882 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1262 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5221 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.124 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1162 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7681 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3947 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 92.7379 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4822 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.6943 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 97.5527 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 99.7989 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.8572 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 92.7352 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.4821 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.6948 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 97.5556 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 99.7988 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.8568 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1162 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3952 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7677 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 89.6232 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.4375 calculate D2E/DX2 analytically ! ! A21 A(2,7,22) 99.5889 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 125.9817 calculate D2E/DX2 analytically ! ! A23 A(8,7,22) 120.4101 calculate D2E/DX2 analytically ! ! A24 A(9,7,22) 106.9863 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.4403 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 89.6246 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 99.5867 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 125.9808 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 106.9859 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 120.4103 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.2453 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.3153 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.5175 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.2858 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.0254 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1565 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.517 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.2454 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.3148 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.0254 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1566 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.2866 calculate D2E/DX2 analytically ! ! A43 A(20,19,22) 107.9172 calculate D2E/DX2 analytically ! ! A44 A(9,20,19) 109.051 calculate D2E/DX2 analytically ! ! A45 A(9,20,21) 134.8495 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 116.0993 calculate D2E/DX2 analytically ! ! A47 A(7,22,19) 109.0509 calculate D2E/DX2 analytically ! ! A48 A(7,22,23) 134.8495 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 116.0995 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -68.549 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -168.9678 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.3606 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 101.7605 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3416 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.33 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3484 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.346 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0014 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -68.5016 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 59.3614 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,22) 170.684 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 52.7391 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.3978 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,22) -68.0753 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 170.7319 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -61.4051 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,22) 49.9175 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.8833 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.8388 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.8155 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 65.9924 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -57.963 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -173.3088 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.403 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.4476 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.8982 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 68.5481 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -101.7617 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 168.9686 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3413 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.3598 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.3304 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -59.3717 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 68.4915 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -170.6938 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.3877 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -52.749 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 68.0656 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 61.3947 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -170.7421 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -49.9274 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.8327 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.8223 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.877 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 57.9601 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 173.3051 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -65.9956 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.4536 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.8914 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.4093 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.006 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -102.6795 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 106.1761 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 102.6878 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0023 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -151.1421 calculate D2E/DX2 analytically ! ! D59 D(22,7,9,3) -106.1656 calculate D2E/DX2 analytically ! ! D60 D(22,7,9,10) 151.149 calculate D2E/DX2 analytically ! ! D61 D(22,7,9,20) 0.0045 calculate D2E/DX2 analytically ! ! D62 D(2,7,22,19) -111.1129 calculate D2E/DX2 analytically ! ! D63 D(2,7,22,23) 69.0542 calculate D2E/DX2 analytically ! ! D64 D(8,7,22,19) 153.6417 calculate D2E/DX2 analytically ! ! D65 D(8,7,22,23) -26.1912 calculate D2E/DX2 analytically ! ! D66 D(9,7,22,19) 0.5645 calculate D2E/DX2 analytically ! ! D67 D(9,7,22,23) -179.2684 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,19) 111.1073 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,21) -69.0597 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,19) -0.5722 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,21) 179.2609 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,19) -153.6469 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,21) 26.1862 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0042 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 124.0792 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -119.6509 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -124.071 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.004 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.2738 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 119.6603 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.2648 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0051 calculate D2E/DX2 analytically ! ! D83 D(22,19,20,9) 0.9253 calculate D2E/DX2 analytically ! ! D84 D(22,19,20,21) -178.9429 calculate D2E/DX2 analytically ! ! D85 D(20,19,22,7) -0.9225 calculate D2E/DX2 analytically ! ! D86 D(20,19,22,23) 178.9456 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 2.334196 0.697494 -0.651461 2 6 0 1.401308 1.355242 0.149386 3 6 0 1.400445 -1.355747 0.150534 4 6 0 2.333761 -0.699269 -0.650862 5 1 0 2.940142 1.253282 -1.381394 6 1 0 2.939374 -1.256069 -1.380299 7 6 0 -0.266142 0.704832 -1.078287 8 1 0 0.089238 1.346361 -1.888146 9 6 0 -0.266509 -0.705275 -1.077768 10 1 0 0.088574 -1.347570 -1.887151 11 1 0 1.240906 -2.441572 0.048121 12 1 0 1.242435 2.441074 0.046035 13 6 0 1.000553 -0.760608 1.456406 14 1 0 -0.009264 -1.145028 1.766099 15 1 0 1.730169 -1.130097 2.230606 16 6 0 1.001091 0.761475 1.455780 17 1 0 -0.008432 1.146865 1.765226 18 1 0 1.731037 1.131087 2.229610 19 8 0 -2.046426 0.000756 0.302344 20 6 0 -1.396492 -1.139421 -0.212094 21 8 0 -1.856420 -2.218137 0.126346 22 6 0 -1.395828 1.140212 -0.212845 23 8 0 -1.855093 2.219422 0.124922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394371 0.000000 3 C 2.393927 2.710990 0.000000 4 C 1.396762 2.393925 1.394374 0.000000 5 H 1.099488 2.172946 3.394776 2.171136 0.000000 6 H 2.171141 3.394780 2.172944 1.099487 2.509352 7 C 2.635146 2.170393 2.921216 2.985580 3.266945 8 H 2.643910 2.423457 3.629996 3.279231 2.897088 9 C 2.985493 2.921173 2.170386 2.635088 3.769714 10 H 3.279029 3.629868 2.423475 2.643779 3.892513 11 H 3.396827 3.801550 1.102251 2.172218 4.310785 12 H 2.172215 1.102249 3.801545 3.396823 2.516071 13 C 2.889251 2.519073 1.489767 2.494350 3.983826 14 H 3.838137 3.294667 2.154468 3.395610 4.935342 15 H 3.465725 3.258303 2.118097 2.975364 4.493448 16 C 2.494339 1.489765 2.519083 2.889242 3.471505 17 H 3.395618 2.154467 3.294728 3.838171 4.313541 18 H 2.975295 2.118089 3.258250 3.465631 3.810016 19 O 4.537074 3.707411 3.707299 4.537033 5.410144 20 C 4.181547 3.765860 2.828631 3.781671 5.089075 21 O 5.164025 4.835531 3.369195 4.524227 6.109913 22 C 3.781728 2.828678 3.765767 4.181553 4.492097 23 O 4.524288 3.369206 4.835392 5.164018 5.118270 6 7 8 9 10 6 H 0.000000 7 C 3.769838 0.000000 8 H 3.892792 1.092578 0.000000 9 C 3.266892 1.410108 2.234386 0.000000 10 H 2.896951 2.234377 2.693932 1.092578 0.000000 11 H 2.516067 3.666040 4.407257 2.560206 2.503994 12 H 4.310788 2.560165 2.503860 3.665973 4.407088 13 C 3.471513 3.190094 4.056580 2.833822 3.515053 14 H 4.313539 3.402720 4.423825 2.889142 3.660168 15 H 3.810076 4.277966 5.078348 3.887484 4.438248 16 C 3.983813 2.833828 3.515026 3.190146 4.056592 17 H 4.935380 2.889182 3.660118 3.402888 4.423966 18 H 4.493332 3.887493 4.438216 4.277987 5.078301 19 O 5.410092 2.360354 3.342148 2.360359 3.342169 20 C 4.491997 2.330075 3.345991 1.488199 2.248236 21 O 5.118124 3.538908 4.533146 2.503290 2.931733 22 C 5.089115 1.488199 2.248233 2.330081 3.346014 23 O 6.109962 2.503289 2.931739 3.538914 4.533178 11 12 13 14 15 11 H 0.000000 12 H 4.882647 0.000000 13 C 2.206055 3.506910 0.000000 14 H 2.489056 4.169593 1.124019 0.000000 15 H 2.592795 4.214677 1.126165 1.800449 0.000000 16 C 3.506925 2.206056 1.522083 2.179878 2.170243 17 H 4.169674 2.489029 2.179879 2.291894 2.902390 18 H 4.214620 2.592836 2.170245 2.902446 2.261185 19 O 4.103187 4.103347 3.345984 2.757794 4.388586 20 C 2.952825 4.455392 2.945032 2.416130 3.967730 21 O 3.106360 5.596213 3.472139 2.693017 4.298298 22 C 4.455295 2.952913 3.484560 3.325824 4.571281 23 O 5.596067 3.106450 4.336835 4.173736 5.339221 16 17 18 19 20 16 C 0.000000 17 H 1.124019 0.000000 18 H 1.126165 1.800459 0.000000 19 O 3.346112 2.758081 4.388762 0.000000 20 C 3.484769 3.326201 4.571495 1.409632 0.000000 21 O 4.337148 4.174234 5.339558 2.233957 1.220534 22 C 2.944991 2.416129 3.967740 1.409630 2.279633 23 O 3.471970 2.692792 4.298199 2.233957 3.406716 21 22 23 21 O 0.000000 22 C 3.406714 0.000000 23 O 4.437559 1.220534 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306700 0.698188 -0.663523 2 6 0 1.370713 1.355453 0.134099 3 6 0 1.370520 -1.355537 0.134393 4 6 0 2.306609 -0.698575 -0.663364 5 1 0 2.915184 1.254356 -1.391052 6 1 0 2.915035 -1.254996 -1.390747 7 6 0 -0.292056 0.705017 -1.099893 8 1 0 0.066136 1.346889 -1.908240 9 6 0 -0.292074 -0.705091 -1.099819 10 1 0 0.066139 -1.347043 -1.908093 11 1 0 1.211628 -2.441369 0.031054 12 1 0 1.211951 2.441278 0.030506 13 6 0 0.965687 -0.760907 1.438974 14 1 0 -0.045165 -1.145675 1.744836 15 1 0 1.692547 -1.130460 2.215732 16 6 0 0.965849 0.761175 1.438828 17 1 0 -0.044899 1.146219 1.744686 18 1 0 1.692857 1.130725 2.215450 19 8 0 -2.077222 0.000066 0.273969 20 6 0 -1.425120 -1.139788 -0.238436 21 8 0 -1.886020 -2.218725 0.097974 22 6 0 -1.425021 1.139845 -0.238469 23 8 0 -1.885791 2.218834 0.097948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200869 0.8808749 0.6754234 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5616165869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Exo_TS_From_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198498361E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.71D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148970 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080722 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859924 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 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 C 4.205190 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829376 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205179 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829378 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861886 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861889 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892506 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897099 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.892503 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264534 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677299 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263257 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677297 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263259 Mulliken charges: 1 1 C -0.148970 2 C -0.080719 3 C -0.080722 4 C -0.148960 5 H 0.140076 6 H 0.140076 7 C -0.205190 8 H 0.170624 9 C -0.205179 10 H 0.170622 11 H 0.138114 12 H 0.138111 13 C -0.151515 14 H 0.107494 15 H 0.102901 16 C -0.151514 17 H 0.107497 18 H 0.102900 19 O -0.264534 20 C 0.322701 21 O -0.263257 22 C 0.322703 23 O -0.263259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008893 2 C 0.057392 3 C 0.057391 4 C -0.008883 7 C -0.034565 9 C -0.034557 13 C 0.058880 16 C 0.058883 19 O -0.264534 20 C 0.322701 21 O -0.263257 22 C 0.322703 23 O -0.263259 APT charges: 1 1 C -0.157088 2 C -0.119441 3 C -0.119466 4 C -0.157063 5 H 0.140653 6 H 0.140653 7 C -0.136084 8 H 0.094457 9 C -0.136049 10 H 0.094450 11 H 0.098364 12 H 0.098362 13 C -0.063174 14 H 0.057110 15 H 0.058143 16 C -0.063172 17 H 0.057114 18 H 0.058141 19 O -0.819601 20 C 1.154991 21 O -0.718156 22 C 1.154987 23 O -0.718151 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016435 2 C -0.021079 3 C -0.021102 4 C -0.016410 7 C -0.041627 9 C -0.041599 13 C 0.052079 16 C 0.052083 19 O -0.819601 20 C 1.154991 21 O -0.718156 22 C 1.154987 23 O -0.718151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2718 Y= -0.0002 Z= -1.7788 Tot= 5.5638 N-N= 4.705616165869D+02 E-N=-8.432746612832D+02 KE=-4.715050978137D+01 Exact polarizability: 112.808 0.000 122.736 -7.070 -0.002 70.263 Approx polarizability: 87.613 0.001 117.866 -8.107 -0.003 51.675 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 --- -812.2029 -1.5006 -1.3141 -0.0047 0.1941 1.0555 Low frequencies --- 2.1411 60.8526 123.8705 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3324482 16.5307283 8.9831530 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 -- -812.2029 60.8526 123.8705 Red. masses -- 7.0434 4.4893 7.1644 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8894 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 5 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 6 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 7 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 8 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 9 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 10 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 11 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 12 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 13 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 16 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 17 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 18 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 19 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 21 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 22 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 23 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.2277 167.5019 218.9329 Red. masses -- 8.3682 14.3958 4.4360 Frc consts -- 0.0956 0.2380 0.1253 IR Inten -- 4.1512 0.3657 0.2172 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 5 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 6 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 7 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 8 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 9 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 10 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 11 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 12 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 13 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 14 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 15 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 16 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 17 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 18 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 19 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 21 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 22 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 23 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 7 8 9 A A A Frequencies -- 234.7661 257.8752 359.4627 Red. masses -- 3.8326 1.9107 3.0031 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3490 0.1316 2.8075 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 5 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 6 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 7 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 8 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 9 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 10 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 11 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 12 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 13 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 14 1 -0.15 -0.01 -0.26 0.27 -0.11 0.28 0.20 0.00 0.24 15 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 16 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 17 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 18 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 19 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 20 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 21 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 22 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 23 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6258 446.5993 500.8207 Red. masses -- 11.0344 7.0437 2.1240 Frc consts -- 0.9920 0.8277 0.3139 IR Inten -- 19.5843 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 2 6 0.04 0.01 0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 3 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 4 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 5 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 6 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 7 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 8 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 9 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 10 1 0.20 0.02 -0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 11 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 12 1 0.12 0.03 0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 13 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 14 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 15 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 16 6 -0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 17 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 18 1 -0.10 0.01 0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 19 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 20 6 0.13 -0.01 -0.12 0.14 0.07 0.26 0.01 0.02 0.04 21 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 22 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 23 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 13 14 15 A A A Frequencies -- 554.9168 581.9301 601.5125 Red. masses -- 6.2300 5.5740 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4586 0.4701 1.3396 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 2 6 0.01 0.00 -0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 3 6 -0.01 0.00 0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 4 6 -0.05 0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 5 1 0.15 0.00 0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 6 1 -0.15 0.00 -0.08 -0.19 0.03 0.21 0.03 0.19 0.13 7 6 -0.19 0.14 0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 8 1 -0.35 0.34 0.10 0.04 -0.03 0.00 0.03 0.00 0.04 9 6 0.19 0.14 -0.01 -0.05 -0.01 -0.02 0.04 0.01 0.04 10 1 0.35 0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 11 1 -0.01 0.01 -0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 12 1 0.01 0.01 0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 13 6 -0.02 -0.05 0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 14 1 -0.03 -0.02 0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 15 1 -0.05 -0.05 0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 16 6 0.02 -0.05 -0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 17 1 0.03 -0.02 -0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 18 1 0.05 -0.05 -0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 19 8 0.00 -0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 20 6 0.23 -0.13 -0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 21 8 -0.18 0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 22 6 -0.23 -0.13 0.06 0.07 0.01 0.03 0.09 0.00 0.09 23 8 0.18 0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.2425 698.0945 734.5338 Red. masses -- 6.7829 12.1763 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2678 0.8735 4.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.13 0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 3 6 0.02 -0.13 0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 4 6 -0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 5 1 0.07 -0.06 0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 6 1 0.07 0.06 0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 7 6 0.05 0.03 0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 8 1 0.29 -0.08 0.12 -0.01 0.25 0.13 0.42 0.22 0.16 9 6 0.05 -0.03 0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 10 1 0.29 0.08 0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 11 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 12 1 0.23 0.17 0.13 -0.01 0.02 0.01 0.12 0.04 0.10 13 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 14 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 16 6 0.06 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 17 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 18 1 -0.05 0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 19 8 0.13 0.00 0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 20 6 -0.27 -0.03 -0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 21 8 0.05 -0.05 0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 22 6 -0.27 0.03 -0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 23 8 0.05 0.05 0.08 0.13 -0.38 -0.07 0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5535 802.3456 819.7860 Red. masses -- 5.8259 1.1455 1.2139 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5746 72.0894 0.3755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 4 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 5 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 6 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 7 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 8 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 9 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 10 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 11 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 12 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 13 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 14 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 15 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 16 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 17 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 18 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 23 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5897 891.9288 971.0789 Red. masses -- 1.5091 1.1532 1.4851 Frc consts -- 0.6848 0.5405 0.8251 IR Inten -- 1.2850 13.6405 1.0180 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 2 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 3 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 4 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 5 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 6 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 7 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 8 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 9 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 10 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 11 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 12 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 13 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 14 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 15 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 16 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 17 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 18 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 21 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 23 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7622 984.8483 996.8602 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0540 2.7325 0.1074 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 3 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 5 1 -0.20 0.00 -0.13 0.41 0.04 0.39 0.02 -0.11 0.11 6 1 -0.20 0.00 -0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 7 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 8 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 9 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 10 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 11 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 12 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 13 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 14 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 15 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 16 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 17 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 18 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 19 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 21 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 23 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1510 1063.8541 1068.9883 Red. masses -- 1.6384 2.0732 2.1179 Frc consts -- 1.0829 1.3825 1.4259 IR Inten -- 0.0549 1.9137 19.0223 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 3 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 5 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 6 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 7 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 8 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 9 6 0.00 0.00 -0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 10 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 11 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 12 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 13 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 14 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 15 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 16 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 17 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 18 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 19 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 20 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 21 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 22 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 23 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9768 1099.5738 1101.8417 Red. masses -- 1.1738 5.1320 1.6995 Frc consts -- 0.8307 3.6558 1.2156 IR Inten -- 3.2079 2.8637 9.3819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 2 6 0.01 0.01 0.02 0.01 0.02 0.02 0.06 -0.08 0.08 3 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 5 1 0.01 0.00 0.01 0.01 0.03 0.02 -0.15 0.36 0.20 6 1 0.01 0.00 0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 7 6 0.05 0.03 -0.03 0.23 0.01 -0.20 0.04 0.02 0.01 8 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 9 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 10 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 11 1 -0.13 0.01 0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 12 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 13 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 14 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 15 1 -0.01 0.11 0.04 0.00 0.10 0.04 -0.12 0.17 0.27 16 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 17 1 0.02 0.03 -0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 18 1 -0.01 -0.11 0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 19 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 20 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 21 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 22 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 23 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6208 1167.5010 1182.3583 Red. masses -- 1.1602 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3475 3.2312 0.6745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 3 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 5 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 6 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 11 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 12 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 13 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 14 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 15 1 -0.09 0.39 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 16 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 17 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 18 1 -0.09 -0.38 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.7035 1203.0933 1208.2729 Red. masses -- 1.4773 1.5013 2.0278 Frc consts -- 1.2507 1.2803 1.7443 IR Inten -- 92.0138 0.8585 162.7412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 3 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 5 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 6 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 7 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 8 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 9 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 10 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 11 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 12 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 13 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 14 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 15 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 16 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 17 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 18 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 19 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 21 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7602 1303.9813 1335.8904 Red. masses -- 1.1072 2.6344 1.3208 Frc consts -- 1.0075 2.6393 1.3887 IR Inten -- 3.2020 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 5 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 6 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 7 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 8 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 9 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 10 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 11 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 12 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 13 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 14 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 15 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 16 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 17 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 18 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5364 1401.5541 1409.4167 Red. masses -- 8.1505 1.1167 3.5024 Frc consts -- 9.2987 1.2924 4.0992 IR Inten -- 220.4238 5.3861 1.5311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 3 6 0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 5 1 0.00 0.00 0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 6 1 0.00 0.00 0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 7 6 0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 0.02 9 6 0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 11 1 0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 12 1 0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 13 6 0.00 0.02 -0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 14 1 0.06 -0.04 0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 15 1 -0.10 -0.08 0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 16 6 0.00 -0.02 -0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 17 1 0.06 0.04 0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 18 1 -0.10 0.08 0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 19 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2110 1442.3943 1470.7370 Red. masses -- 1.1211 2.2875 6.0530 Frc consts -- 1.3230 2.8040 7.7142 IR Inten -- 3.2379 2.8739 95.6384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 2 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 -0.02 0.06 0.18 3 6 0.00 0.01 0.00 0.02 -0.07 -0.08 -0.02 -0.06 0.18 4 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 5 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 6 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 8 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 10 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 11 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 12 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 13 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 14 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 15 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 16 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 17 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 18 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 22 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1331 1665.7013 1691.7761 Red. masses -- 4.5784 9.5867 8.3908 Frc consts -- 6.4318 15.6716 14.1495 IR Inten -- 1.9071 14.3358 17.1328 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 5 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 6 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 7 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 8 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 9 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 10 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 11 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 12 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 13 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 14 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 15 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 16 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 17 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 18 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6470 2176.0259 2980.7335 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9079 5.6898 IR Inten -- 632.3458 202.3173 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.04 0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 8 1 0.00 -0.02 -0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 9 6 0.03 0.04 -0.03 -0.05 0.01 0.04 0.00 0.00 0.00 10 1 0.00 -0.02 0.03 -0.02 0.07 0.04 0.00 0.00 0.00 11 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 14 1 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 15 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 18 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 0.18 0.38 19 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 6 -0.26 -0.49 0.19 0.23 0.53 -0.17 0.00 0.00 0.00 21 8 0.15 0.34 -0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 22 6 0.26 -0.49 -0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 23 8 -0.15 0.34 0.11 -0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4087 3071.9363 3073.1738 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0998 11.7105 4.7068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 14 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.49 0.18 -0.13 15 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 -0.31 0.14 -0.31 16 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 17 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.17 0.13 18 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 58 59 60 A A A Frequencies -- 3165.1995 3166.3671 3186.6588 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6945 4.6755 32.5266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 3 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 5 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 6 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 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 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.10 0.69 0.07 0.10 0.67 0.07 -0.02 -0.11 -0.01 12 1 -0.10 0.68 -0.07 0.10 -0.68 0.07 0.02 -0.11 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 61 62 63 A A A Frequencies -- 3196.8588 3224.5047 3230.6007 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2465 46.3293 82.8275 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 8 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 9 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 10 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 11 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 12 1 0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.190702048.805432672.01445 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 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) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22009 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.2 (Joules/Mol) 116.27802 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.55 178.22 200.32 241.00 315.00 (Kelvin) 337.78 371.02 517.19 562.02 642.56 720.57 798.40 837.27 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.49 1262.65 1283.28 1397.16 1405.34 1416.98 1434.26 1523.88 1530.65 1538.03 1576.86 1582.04 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.43 1788.05 1876.14 1922.05 2002.11 2016.52 2027.83 2036.17 2075.28 2116.06 2221.66 2396.57 2434.09 3019.48 3130.81 4288.61 4321.23 4419.83 4421.61 4554.01 4555.69 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165012D-68 -68.782484 -158.377523 Total V=0 0.281706D+17 16.449797 37.877057 Vib (Bot) 0.173449D-82 -82.760828 -190.563849 Vib (Bot) 1 0.339315D+01 0.530603 1.221759 Vib (Bot) 2 0.164827D+01 0.217027 0.499724 Vib (Bot) 3 0.146076D+01 0.164578 0.378955 Vib (Bot) 4 0.120410D+01 0.080663 0.185733 Vib (Bot) 5 0.903893D+00 -0.043883 -0.101044 Vib (Bot) 6 0.837192D+00 -0.077175 -0.177702 Vib (Bot) 7 0.753985D+00 -0.122637 -0.282383 Vib (Bot) 8 0.510084D+00 -0.292358 -0.673180 Vib (Bot) 9 0.459393D+00 -0.337816 -0.777849 Vib (Bot) 10 0.385042D+00 -0.414491 -0.954402 Vib (Bot) 11 0.327929D+00 -0.484221 -1.114960 Vib (Bot) 12 0.281467D+00 -0.550572 -1.267739 Vib (Bot) 13 0.261350D+00 -0.582777 -1.341894 Vib (Bot) 14 0.247854D+00 -0.605804 -1.394914 Vib (V=0) 0.296110D+03 2.471453 5.690730 Vib (V=0) 1 0.392979D+01 0.594370 1.368587 Vib (V=0) 2 0.222243D+01 0.346829 0.798603 Vib (V=0) 3 0.204396D+01 0.310472 0.714889 Vib (V=0) 4 0.180379D+01 0.256185 0.589888 Vib (V=0) 5 0.153297D+01 0.185533 0.427206 Vib (V=0) 6 0.147514D+01 0.168832 0.388750 Vib (V=0) 7 0.140471D+01 0.147586 0.339828 Vib (V=0) 8 0.121427D+01 0.084316 0.194146 Vib (V=0) 9 0.117900D+01 0.071514 0.164667 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093439 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101866D+07 6.008028 13.833996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002214 -0.000004373 -0.000005881 2 6 -0.000002331 0.000005368 0.000004538 3 6 -0.000000685 -0.000001642 0.000005213 4 6 0.000001241 0.000003115 -0.000002182 5 1 0.000000014 -0.000000092 0.000000243 6 1 -0.000000059 0.000000536 -0.000000526 7 6 0.000002621 0.000003023 0.000006612 8 1 0.000000258 -0.000000732 0.000000153 9 6 -0.000008189 -0.000003466 0.000001123 10 1 -0.000000684 -0.000000200 -0.000000169 11 1 -0.000001061 0.000001588 -0.000000622 12 1 0.000000106 0.000000129 0.000000467 13 6 -0.000000496 0.000000233 -0.000001242 14 1 0.000001218 0.000000174 0.000002012 15 1 0.000000160 -0.000000126 -0.000000117 16 6 -0.000001192 -0.000002089 -0.000002100 17 1 0.000002221 -0.000000296 0.000002838 18 1 -0.000000914 0.000000170 0.000000470 19 8 -0.000000793 -0.000001015 0.000000348 20 6 0.000004820 0.000000159 -0.000003326 21 8 -0.000000511 -0.000001099 0.000000026 22 6 0.000003446 -0.000001202 -0.000007995 23 8 -0.000001404 0.000001838 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008189 RMS 0.000002576 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005237 RMS 0.000001361 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 --- -0.06892 0.00192 0.00419 0.00812 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08414 Eigenvalues --- 0.09241 0.11053 0.11084 0.11591 0.12010 Eigenvalues --- 0.13308 0.14381 0.16821 0.17316 0.25815 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33623 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38878 0.39481 0.40226 Eigenvalues --- 0.40624 0.43480 0.50259 0.53256 0.60944 Eigenvalues --- 0.67506 1.17544 1.18485 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D58 D60 1 0.56835 0.56834 -0.14907 -0.13628 0.13627 R7 R1 R2 D33 D3 1 -0.13099 -0.13098 0.12990 0.11395 -0.11395 Angle between quadratic step and forces= 72.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00000 0.00000 0.00001 0.00001 2.63499 R2 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10145 0.00000 0.00000 0.00001 0.00001 4.10145 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R7 2.63498 0.00000 0.00000 0.00001 0.00001 2.63499 R8 4.10144 0.00000 0.00000 0.00002 0.00002 4.10145 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.66472 0.00000 0.00000 0.00001 0.00001 2.66472 R14 2.81229 -0.00001 0.00000 -0.00002 -0.00002 2.81227 R15 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R16 2.81229 -0.00001 0.00000 -0.00002 -0.00002 2.81227 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A4 1.61858 0.00000 0.00000 -0.00006 -0.00006 1.61852 A5 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A6 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A7 1.70262 0.00000 0.00000 0.00002 0.00002 1.70264 A8 1.74182 0.00000 0.00000 0.00002 0.00002 1.74184 A9 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A10 1.61853 0.00000 0.00000 -0.00001 -0.00001 1.61852 A11 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A12 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A13 1.70267 0.00000 0.00000 -0.00003 -0.00003 1.70264 A14 1.74182 0.00000 0.00000 0.00002 0.00002 1.74184 A15 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A18 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A19 1.56422 0.00000 0.00000 0.00001 0.00001 1.56423 A20 1.87514 0.00000 0.00000 0.00002 0.00002 1.87516 A21 1.73815 0.00000 0.00000 0.00000 0.00000 1.73816 A22 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A23 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A24 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A25 1.87519 0.00000 0.00000 -0.00002 -0.00002 1.87516 A26 1.56424 0.00000 0.00000 -0.00002 -0.00002 1.56423 A27 1.73812 0.00000 0.00000 0.00004 0.00004 1.73816 A28 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A29 1.86726 0.00000 0.00000 0.00001 0.00001 1.86726 A30 2.10156 0.00000 0.00000 0.00000 0.00000 2.10155 A31 1.92414 0.00000 0.00000 0.00001 0.00001 1.92416 A32 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A33 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A34 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A35 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A36 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A37 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A38 1.92414 0.00000 0.00000 0.00001 0.00001 1.92416 A39 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A40 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A41 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A42 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A43 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A44 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A45 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A46 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A49 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 D1 -1.19641 0.00000 0.00000 -0.00001 -0.00001 -1.19642 D2 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D3 0.59971 0.00000 0.00000 -0.00003 -0.00003 0.59968 D4 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77605 D5 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D6 -2.71102 0.00000 0.00000 -0.00002 -0.00002 -2.71104 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.97314 0.00000 0.00000 -0.00002 -0.00002 2.97312 D9 -2.97310 0.00000 0.00000 -0.00002 -0.00002 -2.97312 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.19558 0.00000 0.00000 0.00011 0.00011 -1.19547 D12 1.03605 0.00000 0.00000 0.00010 0.00010 1.03615 D13 2.97900 0.00000 0.00000 0.00011 0.00011 2.97911 D14 0.92047 0.00000 0.00000 0.00010 0.00010 0.92058 D15 -3.13108 0.00000 0.00000 0.00009 0.00009 -3.13099 D16 -1.18814 0.00000 0.00000 0.00010 0.00010 -1.18804 D17 2.97983 0.00000 0.00000 0.00011 0.00011 2.97995 D18 -1.07172 0.00000 0.00000 0.00010 0.00010 -1.07162 D19 0.87122 0.00000 0.00000 0.00011 0.00011 0.87134 D20 -0.57392 0.00000 0.00000 0.00007 0.00007 -0.57385 D21 -2.73735 0.00000 0.00000 0.00006 0.00006 -2.73730 D22 1.53267 0.00000 0.00000 0.00008 0.00008 1.53274 D23 1.15178 0.00000 0.00000 0.00002 0.00002 1.15180 D24 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D25 -3.02481 0.00000 0.00000 0.00002 0.00002 -3.02479 D26 2.95664 0.00000 0.00000 0.00005 0.00005 2.95669 D27 0.79321 0.00000 0.00000 0.00003 0.00003 0.79324 D28 -1.21995 0.00000 0.00000 0.00005 0.00005 -1.21990 D29 1.19639 0.00000 0.00000 0.00003 0.00003 1.19642 D30 -1.77608 0.00000 0.00000 0.00003 0.00003 -1.77605 D31 2.94906 0.00000 0.00000 -0.00002 -0.00002 2.94904 D32 -0.02341 0.00000 0.00000 -0.00001 -0.00001 -0.02342 D33 -0.59969 0.00000 0.00000 0.00001 0.00001 -0.59968 D34 2.71103 0.00000 0.00000 0.00002 0.00002 2.71104 D35 -1.03623 0.00000 0.00000 0.00008 0.00008 -1.03615 D36 1.19540 0.00000 0.00000 0.00007 0.00007 1.19547 D37 -2.97917 0.00000 0.00000 0.00006 0.00006 -2.97911 D38 3.13091 0.00000 0.00000 0.00008 0.00008 3.13099 D39 -0.92064 0.00000 0.00000 0.00007 0.00007 -0.92058 D40 1.18797 0.00000 0.00000 0.00007 0.00007 1.18804 D41 1.07154 0.00000 0.00000 0.00008 0.00008 1.07162 D42 -2.98001 0.00000 0.00000 0.00006 0.00006 -2.97995 D43 -0.87140 0.00000 0.00000 0.00006 0.00006 -0.87134 D44 2.73725 0.00000 0.00000 0.00005 0.00005 2.73730 D45 -1.53279 0.00000 0.00000 0.00004 0.00004 -1.53274 D46 0.57381 0.00000 0.00000 0.00004 0.00004 0.57385 D47 1.01159 0.00000 0.00000 0.00005 0.00005 1.01165 D48 3.02474 0.00000 0.00000 0.00005 0.00005 3.02479 D49 -1.15184 0.00000 0.00000 0.00004 0.00004 -1.15180 D50 -0.79331 0.00000 0.00000 0.00007 0.00007 -0.79324 D51 1.21983 0.00000 0.00000 0.00007 0.00007 1.21990 D52 -2.95675 0.00000 0.00000 0.00006 0.00006 -2.95669 D53 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D54 -1.79209 0.00000 0.00000 -0.00006 -0.00006 -1.79216 D55 1.85312 0.00000 0.00000 -0.00006 -0.00006 1.85306 D56 1.79224 0.00000 0.00000 -0.00008 -0.00008 1.79216 D57 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D58 -2.63793 0.00000 0.00000 -0.00004 -0.00004 -2.63797 D59 -1.85294 0.00000 0.00000 -0.00012 -0.00012 -1.85306 D60 2.63805 0.00000 0.00000 -0.00008 -0.00008 2.63797 D61 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D62 -1.93929 0.00000 0.00000 0.00004 0.00004 -1.93924 D63 1.20522 0.00000 0.00000 0.00005 0.00005 1.20527 D64 2.68155 0.00000 0.00000 0.00003 0.00003 2.68159 D65 -0.45712 0.00000 0.00000 0.00004 0.00004 -0.45709 D66 0.00985 0.00000 0.00000 0.00007 0.00007 0.00992 D67 -3.12882 0.00000 0.00000 0.00008 0.00008 -3.12875 D68 1.93919 0.00000 0.00000 0.00006 0.00006 1.93924 D69 -1.20532 0.00000 0.00000 0.00005 0.00005 -1.20527 D70 -0.00999 0.00000 0.00000 0.00006 0.00006 -0.00992 D71 3.12869 0.00000 0.00000 0.00006 0.00006 3.12875 D72 -2.68164 0.00000 0.00000 0.00006 0.00006 -2.68159 D73 0.45703 0.00000 0.00000 0.00005 0.00005 0.45709 D74 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D75 2.16559 0.00000 0.00000 -0.00005 -0.00005 2.16554 D76 -2.08830 0.00000 0.00000 -0.00008 -0.00008 -2.08838 D77 -2.16545 0.00000 0.00000 -0.00009 -0.00009 -2.16554 D78 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D79 2.02936 0.00000 0.00000 -0.00010 -0.00010 2.02927 D80 2.08847 0.00000 0.00000 -0.00009 -0.00009 2.08838 D81 -2.02920 0.00000 0.00000 -0.00006 -0.00006 -2.02927 D82 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D83 0.01615 0.00000 0.00000 -0.00002 -0.00002 0.01613 D84 -3.12314 0.00000 0.00000 -0.00001 -0.00001 -3.12316 D85 -0.01610 0.00000 0.00000 -0.00003 -0.00003 -0.01613 D86 3.12319 0.00000 0.00000 -0.00003 -0.00003 3.12316 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.548400D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1704 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1023 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R14 R(7,22) 1.4882 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,14) 1.124 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1262 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R20 R(16,17) 1.124 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1262 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,22) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2205 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1162 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7681 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3947 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7379 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4822 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6943 -DE/DX = 0.0 ! ! A7 A(7,2,12) 97.5527 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.7989 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.8572 -DE/DX = 0.0 ! ! A10 A(4,3,9) 92.7352 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.4821 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.6948 -DE/DX = 0.0 ! ! A13 A(9,3,11) 97.5556 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.7988 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.8568 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1162 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3952 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7677 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.6232 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.4375 -DE/DX = 0.0 ! ! A21 A(2,7,22) 99.5889 -DE/DX = 0.0 ! ! A22 A(8,7,9) 125.9817 -DE/DX = 0.0 ! ! A23 A(8,7,22) 120.4101 -DE/DX = 0.0 ! ! A24 A(9,7,22) 106.9863 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.4403 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.6246 -DE/DX = 0.0 ! ! A27 A(3,9,20) 99.5867 -DE/DX = 0.0 ! ! A28 A(7,9,10) 125.9808 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9859 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.4103 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.2453 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.3153 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5175 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.2858 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.0254 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1565 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.517 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.2454 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.3148 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.0254 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1566 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2866 -DE/DX = 0.0 ! ! A43 A(20,19,22) 107.9172 -DE/DX = 0.0 ! ! A44 A(9,20,19) 109.051 -DE/DX = 0.0 ! ! A45 A(9,20,21) 134.8495 -DE/DX = 0.0 ! ! A46 A(19,20,21) 116.0993 -DE/DX = 0.0 ! ! A47 A(7,22,19) 109.0509 -DE/DX = 0.0 ! ! A48 A(7,22,23) 134.8495 -DE/DX = 0.0 ! ! A49 A(19,22,23) 116.0995 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.549 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -168.9678 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.3606 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 101.7605 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3416 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.33 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3484 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.346 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0014 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.5016 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 59.3614 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) 170.684 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 52.7391 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.3978 -DE/DX = 0.0 ! ! D16 D(12,2,7,22) -68.0753 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 170.7319 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.4051 -DE/DX = 0.0 ! ! D19 D(16,2,7,22) 49.9175 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.8833 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.8388 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.8155 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 65.9924 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -57.963 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -173.3088 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.403 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.4476 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.8982 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 68.5481 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -101.7617 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 168.9686 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3413 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.3598 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.3304 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -59.3717 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 68.4915 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -170.6938 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) 179.3877 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -52.749 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 68.0656 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3947 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -170.7421 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -49.9274 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.8327 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.8223 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.877 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 57.9601 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 173.3051 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -65.9956 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.4536 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.8914 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.4093 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.006 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -102.6795 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 106.1761 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 102.6878 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0023 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -151.1421 -DE/DX = 0.0 ! ! D59 D(22,7,9,3) -106.1656 -DE/DX = 0.0 ! ! D60 D(22,7,9,10) 151.149 -DE/DX = 0.0 ! ! D61 D(22,7,9,20) 0.0045 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) -111.1129 -DE/DX = 0.0 ! ! D63 D(2,7,22,23) 69.0542 -DE/DX = 0.0 ! ! D64 D(8,7,22,19) 153.6417 -DE/DX = 0.0 ! ! D65 D(8,7,22,23) -26.1912 -DE/DX = 0.0 ! ! D66 D(9,7,22,19) 0.5645 -DE/DX = 0.0 ! ! D67 D(9,7,22,23) -179.2684 -DE/DX = 0.0 ! ! D68 D(3,9,20,19) 111.1073 -DE/DX = 0.0 ! ! D69 D(3,9,20,21) -69.0597 -DE/DX = 0.0 ! ! D70 D(7,9,20,19) -0.5722 -DE/DX = 0.0 ! ! D71 D(7,9,20,21) 179.2609 -DE/DX = 0.0 ! ! D72 D(10,9,20,19) -153.6469 -DE/DX = 0.0 ! ! D73 D(10,9,20,21) 26.1862 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0042 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.0792 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.6509 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.071 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.004 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2738 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.6603 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2648 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0051 -DE/DX = 0.0 ! ! D83 D(22,19,20,9) 0.9253 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) -178.9429 -DE/DX = 0.0 ! ! D85 D(20,19,22,7) -0.9225 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) 178.9456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RAM1|ZDO|C10H10O3|MM5713|22-Jan-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,2.3341963879,0.6974935862,-0.6514613058|C,1. 4013081258,1.355242201,0.1493858458|C,1.4004450145,-1.3557474146,0.150 5340139|C,2.3337605444,-0.6992686936,-0.6508619554|H,2.9401420507,1.25 32821123,-1.3813944101|H,2.9393735768,-1.2560692067,-1.3802989459|C,-0 .2661424361,0.7048321344,-1.0782866755|H,0.0892375145,1.3463614455,-1. 888145775|C,-0.266508977,-0.7052752889,-1.0777684154|H,0.0885744161,-1 .3475699353,-1.8871507682|H,1.2409057678,-2.4415724272,0.0481205668|H, 1.2424353826,2.441074161,0.0460348346|C,1.0005527406,-0.7606077705,1.4 56405793|H,-0.0092640408,-1.1450282286,1.7660991812|H,1.7301688687,-1. 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 13:50:26 2016.