Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34 endo1.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- qlodatsOPTFREQ -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.8508 0.96854 1.36966 H -1.25011 0.96754 2.25784 C -3.17002 0.97156 1.37033 H -3.76975 0.97352 2.25915 C -3.39652 3.18256 -0.2091 H -3.69327 3.74273 -1.08679 C -1.84202 3.1437 -0.08888 H -1.38671 3.69236 -0.9037 C -1.26709 0.96571 0.09561 H -0.20141 0.96303 0.19155 C -3.7551 0.97227 0.09691 H -4.82068 0.9751 0.19399 C -1.71654 -0.29132 -0.67216 H -1.26177 -0.29933 -1.64067 H -1.41889 -1.16515 -0.13112 C -3.24892 -0.27915 -0.82467 H -3.50367 -0.23367 -1.86291 H -3.65711 -1.17051 -0.39599 C -1.57019 3.72604 1.42144 C -3.64454 3.73166 1.49177 O -0.14253 3.69513 1.49725 O -5.01572 3.32584 1.50147 O -2.49281 3.91808 2.26269 Add virtual bond connecting atoms C9 and C7 Dist= 4.27D+00. Add virtual bond connecting atoms C11 and C5 Dist= 4.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3192 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,11) 1.4014 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0827 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.5596 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.26 calculate D2E/DX2 analytically ! ! R9 R(5,20) 1.8044 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0827 calculate D2E/DX2 analytically ! ! R11 R(7,9) 2.2601 calculate D2E/DX2 analytically ! ! R12 R(7,19) 1.6414 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.54 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.6345 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.54 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.07 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.43 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2633 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.43 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3984 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.0421 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.3135 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 114.6444 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.0391 calculate D2E/DX2 analytically ! ! A5 A(1,3,11) 114.6475 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 121.3134 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.3995 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 124.91 calculate D2E/DX2 analytically ! ! A9 A(6,5,20) 124.6821 calculate D2E/DX2 analytically ! ! A10 A(7,5,11) 97.0847 calculate D2E/DX2 analytically ! ! A11 A(7,5,20) 94.1245 calculate D2E/DX2 analytically ! ! A12 A(11,5,20) 98.5211 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 110.3962 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 106.4895 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 103.1296 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 116.282 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 116.299 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 102.9826 calculate D2E/DX2 analytically ! ! A19 A(1,9,7) 88.0695 calculate D2E/DX2 analytically ! ! A20 A(1,9,10) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(1,9,13) 109.4712 calculate D2E/DX2 analytically ! ! A22 A(7,9,10) 105.2529 calculate D2E/DX2 analytically ! ! A23 A(7,9,13) 132.1945 calculate D2E/DX2 analytically ! ! A24 A(10,9,13) 109.4713 calculate D2E/DX2 analytically ! ! A25 A(3,11,5) 93.2843 calculate D2E/DX2 analytically ! ! A26 A(3,11,12) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(3,11,16) 112.499 calculate D2E/DX2 analytically ! ! A28 A(5,11,12) 99.6545 calculate D2E/DX2 analytically ! ! A29 A(5,11,16) 128.5584 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 111.1972 calculate D2E/DX2 analytically ! ! A31 A(9,13,14) 109.4712 calculate D2E/DX2 analytically ! ! A32 A(9,13,15) 109.4712 calculate D2E/DX2 analytically ! ! A33 A(9,13,16) 109.4712 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 109.4712 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.4713 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.4712 calculate D2E/DX2 analytically ! ! A37 A(11,16,13) 104.9726 calculate D2E/DX2 analytically ! ! A38 A(11,16,17) 116.1565 calculate D2E/DX2 analytically ! ! A39 A(11,16,18) 107.0839 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.4712 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.4712 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 109.4713 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 101.9143 calculate D2E/DX2 analytically ! ! A44 A(7,19,23) 123.0759 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 134.1981 calculate D2E/DX2 analytically ! ! A46 A(5,20,22) 92.971 calculate D2E/DX2 analytically ! ! A47 A(5,20,23) 116.5516 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 145.4685 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 102.3648 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0132 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,11) -179.996 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 179.9705 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,11) -0.0388 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,7) -105.5241 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,10) -0.0217 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,13) 119.9783 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,7) 74.5174 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,10) -179.9802 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,13) -59.9802 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,5) -78.5338 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,12) -179.9808 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,16) 55.8564 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,5) 101.4573 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,12) 0.0103 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,16) -124.1525 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 0.49 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,9) -126.576 calculate D2E/DX2 analytically ! ! D19 D(6,5,7,19) 125.3873 calculate D2E/DX2 analytically ! ! D20 D(11,5,7,8) 131.9044 calculate D2E/DX2 analytically ! ! D21 D(11,5,7,9) 4.8384 calculate D2E/DX2 analytically ! ! D22 D(11,5,7,19) -103.1983 calculate D2E/DX2 analytically ! ! D23 D(20,5,7,8) -128.9663 calculate D2E/DX2 analytically ! ! D24 D(20,5,7,9) 103.9677 calculate D2E/DX2 analytically ! ! D25 D(20,5,7,19) -4.069 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,3) -178.857 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) -68.4651 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,16) 58.7376 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,3) 60.1418 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 170.5337 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,16) -62.2636 calculate D2E/DX2 analytically ! ! D32 D(20,5,11,3) -35.1316 calculate D2E/DX2 analytically ! ! D33 D(20,5,11,12) 75.2603 calculate D2E/DX2 analytically ! ! D34 D(20,5,11,16) -157.537 calculate D2E/DX2 analytically ! ! D35 D(6,5,20,22) 80.1858 calculate D2E/DX2 analytically ! ! D36 D(6,5,20,23) -118.3513 calculate D2E/DX2 analytically ! ! D37 D(7,5,20,22) -161.4629 calculate D2E/DX2 analytically ! ! D38 D(7,5,20,23) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,5,20,22) -63.6556 calculate D2E/DX2 analytically ! ! D40 D(11,5,20,23) 97.8073 calculate D2E/DX2 analytically ! ! D41 D(5,7,9,1) -69.5032 calculate D2E/DX2 analytically ! ! D42 D(5,7,9,10) -179.1675 calculate D2E/DX2 analytically ! ! D43 D(5,7,9,13) 45.3074 calculate D2E/DX2 analytically ! ! D44 D(8,7,9,1) 167.0237 calculate D2E/DX2 analytically ! ! D45 D(8,7,9,10) 57.3594 calculate D2E/DX2 analytically ! ! D46 D(8,7,9,13) -78.1657 calculate D2E/DX2 analytically ! ! D47 D(19,7,9,1) 38.6379 calculate D2E/DX2 analytically ! ! D48 D(19,7,9,10) -71.0264 calculate D2E/DX2 analytically ! ! D49 D(19,7,9,13) 153.4485 calculate D2E/DX2 analytically ! ! D50 D(5,7,19,21) -179.2979 calculate D2E/DX2 analytically ! ! D51 D(5,7,19,23) 9.6988 calculate D2E/DX2 analytically ! ! D52 D(8,7,19,21) -58.3367 calculate D2E/DX2 analytically ! ! D53 D(8,7,19,23) 130.66 calculate D2E/DX2 analytically ! ! D54 D(9,7,19,21) 70.0385 calculate D2E/DX2 analytically ! ! D55 D(9,7,19,23) -100.9648 calculate D2E/DX2 analytically ! ! D56 D(1,9,13,14) -179.34 calculate D2E/DX2 analytically ! ! D57 D(1,9,13,15) -59.34 calculate D2E/DX2 analytically ! ! D58 D(1,9,13,16) 60.66 calculate D2E/DX2 analytically ! ! D59 D(7,9,13,14) 74.8593 calculate D2E/DX2 analytically ! ! D60 D(7,9,13,15) -165.1407 calculate D2E/DX2 analytically ! ! D61 D(7,9,13,16) -45.1407 calculate D2E/DX2 analytically ! ! D62 D(10,9,13,14) -59.34 calculate D2E/DX2 analytically ! ! D63 D(10,9,13,15) 60.66 calculate D2E/DX2 analytically ! ! D64 D(10,9,13,16) -179.34 calculate D2E/DX2 analytically ! ! D65 D(3,11,16,13) -47.3855 calculate D2E/DX2 analytically ! ! D66 D(3,11,16,17) -168.4336 calculate D2E/DX2 analytically ! ! D67 D(3,11,16,18) 68.9207 calculate D2E/DX2 analytically ! ! D68 D(5,11,16,13) 66.7849 calculate D2E/DX2 analytically ! ! D69 D(5,11,16,17) -54.2632 calculate D2E/DX2 analytically ! ! D70 D(5,11,16,18) -176.9089 calculate D2E/DX2 analytically ! ! D71 D(12,11,16,13) -170.5885 calculate D2E/DX2 analytically ! ! D72 D(12,11,16,17) 68.3634 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,18) -54.2824 calculate D2E/DX2 analytically ! ! D74 D(9,13,16,11) -8.0674 calculate D2E/DX2 analytically ! ! D75 D(9,13,16,17) 117.2813 calculate D2E/DX2 analytically ! ! D76 D(9,13,16,18) -122.7187 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,11) -128.0674 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -2.7187 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 117.2813 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,11) 111.9326 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -122.7187 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -2.7187 calculate D2E/DX2 analytically ! ! D83 D(7,19,23,20) -9.2679 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -176.945 calculate D2E/DX2 analytically ! ! D85 D(5,20,23,19) 5.274 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 151.2122 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 -1.850802 0.968539 1.369662 2 1 0 -1.250111 0.967542 2.257839 3 6 0 -3.170016 0.971560 1.370333 4 1 0 -3.769753 0.973517 2.259149 5 6 0 -3.396521 3.182559 -0.209095 6 1 0 -3.693271 3.742731 -1.086792 7 6 0 -1.842018 3.143702 -0.088879 8 1 0 -1.386712 3.692361 -0.903696 9 6 0 -1.267093 0.965709 0.095615 10 1 0 -0.201406 0.963033 0.191551 11 6 0 -3.755095 0.972268 0.096911 12 1 0 -4.820679 0.975095 0.193988 13 6 0 -1.716544 -0.291320 -0.672156 14 1 0 -1.261771 -0.299330 -1.640669 15 1 0 -1.418892 -1.165155 -0.131124 16 6 0 -3.248925 -0.279152 -0.824673 17 1 0 -3.503668 -0.233671 -1.862911 18 1 0 -3.657109 -1.170507 -0.395989 19 6 0 -1.570187 3.726043 1.421443 20 6 0 -3.644541 3.731655 1.491774 21 8 0 -0.142533 3.695132 1.497247 22 8 0 -5.015716 3.325841 1.501469 23 8 0 -2.492807 3.918077 2.262691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072236 0.000000 3 C 1.319218 2.115117 0.000000 4 H 2.115085 2.519649 1.072232 0.000000 5 C 3.127875 3.949574 2.726612 3.333376 0.000000 6 H 4.138236 4.985706 3.740407 4.343929 1.082684 7 C 2.618922 3.254706 2.934465 3.733511 1.559629 8 H 3.578092 4.175955 3.969149 4.803602 2.186710 9 C 1.401400 2.162292 2.290428 3.308210 3.088970 10 H 2.026940 2.317186 3.194096 4.124097 3.910955 11 C 2.290467 3.308259 1.401400 2.162288 2.260000 12 H 3.194122 4.124135 2.026940 2.317183 2.657743 13 C 2.402976 3.222912 2.806993 3.795791 3.886461 14 H 3.319118 4.099203 3.784534 4.808190 4.327829 15 H 2.644155 3.206872 3.144259 3.976666 4.776998 16 C 2.885582 3.879611 2.527560 3.369036 3.519114 17 H 3.824500 4.847887 3.466666 4.303427 3.797000 18 H 3.309953 4.172253 2.818795 3.414570 4.364862 19 C 2.772229 2.900230 3.185788 3.621635 2.507892 20 C 3.296546 3.736371 2.803220 2.865636 1.804432 21 O 3.220058 3.040556 4.074262 4.598306 3.709821 22 O 3.948534 4.507044 2.994401 2.767657 2.359736 23 O 3.147927 3.201558 3.152281 3.209523 2.732657 6 7 8 9 10 6 H 0.000000 7 C 2.186734 0.000000 8 H 2.314363 1.082708 0.000000 9 C 3.872502 2.260139 2.906468 0.000000 10 H 4.642629 2.743276 3.170764 1.070000 0.000000 11 C 3.013377 2.899915 3.742908 2.488011 3.554962 12 H 3.251347 3.695307 4.514484 3.554960 4.619289 13 C 4.511423 3.486450 4.004012 1.540000 2.148263 14 H 4.749444 3.820890 4.061075 2.148263 2.464744 15 H 5.493036 4.329788 4.918674 2.148263 2.472969 16 C 4.054835 3.773156 4.387139 2.514809 3.444286 17 H 4.055870 4.161120 4.562381 3.205714 4.069134 18 H 4.961696 4.690552 5.390729 3.243035 4.103545 19 C 3.286184 1.641368 2.332611 3.077195 3.319702 20 C 2.579050 2.468449 3.292053 3.905378 4.605543 21 O 4.391727 2.389168 2.704167 3.267868 3.028642 22 O 2.936282 3.554538 4.369076 4.647453 5.520537 23 O 3.562429 2.559896 3.361607 3.862004 4.274626 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.518692 3.462610 0.000000 14 H 3.294360 4.201898 1.070000 0.000000 15 H 3.174654 4.032186 1.070000 1.747303 0.000000 16 C 1.634496 2.254155 1.540000 2.148263 2.148263 17 H 2.314823 2.725154 2.148263 2.253842 2.865840 18 H 2.200918 2.511091 2.148263 2.836516 2.253841 19 C 3.756526 4.431710 4.532525 5.067078 5.133924 20 C 3.093878 3.265910 4.958235 5.633704 5.618368 21 O 4.735561 5.566160 4.803709 5.201436 5.282336 22 O 3.016828 2.696952 5.356588 6.091551 5.980932 23 O 3.868044 4.284817 5.189888 5.876920 5.720392 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.747303 0.000000 19 C 4.889252 5.495877 5.624456 0.000000 20 C 4.648549 5.195918 5.253094 2.075553 0.000000 21 O 5.553010 6.166310 6.293730 1.430000 3.502203 22 O 4.639877 5.125960 5.065896 3.469615 1.430000 23 O 5.265003 5.939650 5.858146 1.263251 1.398412 21 22 23 21 O 0.000000 22 O 4.887157 0.000000 23 O 2.481814 2.700976 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711808 -0.692541 -1.119955 2 1 0 0.308578 -1.288446 -1.914935 3 6 0 0.717211 0.626658 -1.115487 4 1 0 0.318702 1.231169 -1.906335 5 6 0 -0.543175 0.854434 1.291577 6 1 0 -0.645756 1.148933 2.328376 7 6 0 -0.572570 -0.699556 1.162385 8 1 0 -0.698003 -1.156808 2.135752 9 6 0 1.284819 -1.283101 0.014426 10 1 0 1.237182 -2.348258 -0.075412 11 6 0 1.294226 1.204877 0.023213 12 1 0 1.254738 2.270969 -0.059178 13 6 0 2.755805 -0.843345 0.134487 14 1 0 3.196559 -1.303351 0.994156 15 1 0 3.290105 -1.141943 -0.743159 16 6 0 2.823441 0.688232 0.280422 17 1 0 3.252390 0.937586 1.228433 18 1 0 3.428512 1.094772 -0.502850 19 6 0 -1.774822 -0.960684 0.075881 20 6 0 -1.798317 1.114022 0.021455 21 8 0 -1.790486 -2.388033 -0.009728 22 8 0 -1.431700 2.483422 -0.166255 23 8 0 -2.319509 -0.032713 -0.585926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2379905 0.7970972 0.5917918 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.9158219893 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.59D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.187703917 A.U. after 18 cycles NFock= 18 Conv=0.82D-08 -V/T= 2.0043 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 9.36D-02 5.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 7.85D-03 1.76D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.83D-06 1.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-08 1.47D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 9.01D-11 1.25D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 5.03D-13 6.73D-08. 19 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.72D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 478 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.63673 -20.48232 -20.43954 -11.40279 -11.37641 Alpha occ. eigenvalues -- -11.25606 -11.24549 -11.23603 -11.22698 -11.20531 Alpha occ. eigenvalues -- -11.19640 -11.18149 -11.17158 -1.59495 -1.29891 Alpha occ. eigenvalues -- -1.26576 -1.18432 -1.05683 -1.04049 -1.02327 Alpha occ. eigenvalues -- -0.95805 -0.86213 -0.84907 -0.82283 -0.80029 Alpha occ. eigenvalues -- -0.73075 -0.71920 -0.68666 -0.66480 -0.66273 Alpha occ. eigenvalues -- -0.63087 -0.61824 -0.59135 -0.57846 -0.56932 Alpha occ. eigenvalues -- -0.53813 -0.53274 -0.51055 -0.50777 -0.48378 Alpha occ. eigenvalues -- -0.46721 -0.46322 -0.41688 -0.41090 -0.40512 Alpha occ. eigenvalues -- -0.33119 -0.32729 Alpha virt. eigenvalues -- 0.05281 0.06137 0.11409 0.16254 0.20957 Alpha virt. eigenvalues -- 0.23001 0.24920 0.25924 0.27549 0.28929 Alpha virt. eigenvalues -- 0.29831 0.32346 0.32896 0.34537 0.34991 Alpha virt. eigenvalues -- 0.37394 0.38549 0.39379 0.40448 0.41799 Alpha virt. eigenvalues -- 0.44032 0.44979 0.47038 0.49955 0.54527 Alpha virt. eigenvalues -- 0.60056 0.64280 0.65914 0.84803 0.85215 Alpha virt. eigenvalues -- 0.88851 0.90070 0.92139 0.94877 0.95993 Alpha virt. eigenvalues -- 0.98384 0.99001 1.01258 1.03112 1.03803 Alpha virt. eigenvalues -- 1.04634 1.05187 1.05921 1.06543 1.07154 Alpha virt. eigenvalues -- 1.10905 1.15314 1.16644 1.18995 1.23350 Alpha virt. eigenvalues -- 1.24397 1.25676 1.27345 1.29768 1.30847 Alpha virt. eigenvalues -- 1.30954 1.32958 1.33808 1.34577 1.36648 Alpha virt. eigenvalues -- 1.37516 1.39021 1.40044 1.43330 1.48016 Alpha virt. eigenvalues -- 1.49384 1.59138 1.62107 1.74914 1.77387 Alpha virt. eigenvalues -- 1.81887 1.86970 1.91297 1.95634 1.95859 Alpha virt. eigenvalues -- 1.97679 2.00064 2.02300 2.04156 2.06552 Alpha virt. eigenvalues -- 2.13084 2.16489 2.32802 2.39766 2.42436 Alpha virt. eigenvalues -- 2.63848 3.08419 3.26985 3.57606 3.64136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.566914 0.404580 0.393477 -0.036477 -0.020476 0.000214 2 H 0.404580 0.387880 -0.036098 -0.001161 -0.000161 0.000001 3 C 0.393477 -0.036098 5.553261 0.406334 -0.037703 0.000277 4 H -0.036477 -0.001161 0.406334 0.389301 0.002205 0.000000 5 C -0.020476 -0.000161 -0.037703 0.002205 5.550991 0.377658 6 H 0.000214 0.000001 0.000277 0.000000 0.377658 0.427614 7 C -0.047671 0.002381 -0.039201 -0.000251 0.142291 -0.044798 8 H 0.000228 0.000001 0.000304 0.000003 -0.045050 -0.000178 9 C 0.327745 -0.028709 -0.156239 0.002411 -0.015890 0.000703 10 H -0.056109 -0.005253 0.007344 -0.000046 0.000330 -0.000006 11 C -0.153611 0.002526 0.344067 -0.028528 0.203708 -0.003059 12 H 0.007386 -0.000043 -0.057079 -0.005297 -0.014069 -0.000003 13 C -0.138863 0.002957 0.002327 -0.000155 -0.001382 -0.000004 14 H 0.005983 -0.000024 -0.000087 0.000003 0.000124 -0.000003 15 H -0.005053 -0.000008 0.000972 -0.000006 -0.000020 0.000000 16 C 0.004924 -0.000126 -0.102324 0.002077 -0.003410 0.000058 17 H -0.000041 0.000002 0.003023 -0.000011 -0.000202 0.000017 18 H 0.000590 0.000003 -0.000353 -0.000065 0.000317 -0.000001 19 C -0.029276 0.000662 0.005673 0.000017 -0.095130 0.003468 20 C 0.006478 0.000101 -0.024626 0.000721 0.306344 -0.013222 21 O -0.000626 0.000439 0.000142 0.000000 0.002632 -0.000019 22 O 0.000280 0.000001 -0.001069 0.001308 -0.070037 -0.000154 23 O -0.000850 -0.000217 -0.000893 -0.000209 -0.032038 0.000158 7 8 9 10 11 12 1 C -0.047671 0.000228 0.327745 -0.056109 -0.153611 0.007386 2 H 0.002381 0.000001 -0.028709 -0.005253 0.002526 -0.000043 3 C -0.039201 0.000304 -0.156239 0.007344 0.344067 -0.057079 4 H -0.000251 0.000003 0.002411 -0.000046 -0.028528 -0.005297 5 C 0.142291 -0.045050 -0.015890 0.000330 0.203708 -0.014069 6 H -0.044798 -0.000178 0.000703 -0.000006 -0.003059 -0.000003 7 C 5.652100 0.376600 0.216274 -0.009810 -0.024457 0.000688 8 H 0.376600 0.430793 -0.002837 0.000017 0.001230 -0.000011 9 C 0.216274 -0.002837 5.397540 0.394058 -0.057064 0.000282 10 H -0.009810 0.000017 0.394058 0.454254 0.000123 -0.000001 11 C -0.024457 0.001230 -0.057064 0.000123 5.337382 0.386620 12 H 0.000688 -0.000011 0.000282 -0.000001 0.386620 0.451983 13 C -0.002188 -0.000028 0.273607 -0.045333 -0.076027 0.002966 14 H -0.000191 0.000011 -0.043433 -0.002059 0.003089 -0.000047 15 H 0.000447 0.000000 -0.041435 -0.000382 0.003847 -0.000043 16 C -0.002373 -0.000014 -0.076373 0.003554 0.295378 -0.033677 17 H 0.000233 -0.000006 0.002778 -0.000059 -0.025472 -0.000543 18 H 0.000007 0.000000 0.003687 -0.000064 -0.035355 -0.000854 19 C 0.282635 -0.024302 -0.011133 0.000563 0.002203 -0.000060 20 C -0.117904 0.004205 0.001981 -0.000024 -0.010899 0.000047 21 O -0.065764 -0.000661 -0.000881 0.002110 -0.000008 0.000000 22 O 0.003712 -0.000029 -0.000007 0.000000 -0.003463 0.005064 23 O -0.048631 0.000497 0.000071 0.000001 0.000170 0.000003 13 14 15 16 17 18 1 C -0.138863 0.005983 -0.005053 0.004924 -0.000041 0.000590 2 H 0.002957 -0.000024 -0.000008 -0.000126 0.000002 0.000003 3 C 0.002327 -0.000087 0.000972 -0.102324 0.003023 -0.000353 4 H -0.000155 0.000003 -0.000006 0.002077 -0.000011 -0.000065 5 C -0.001382 0.000124 -0.000020 -0.003410 -0.000202 0.000317 6 H -0.000004 -0.000003 0.000000 0.000058 0.000017 -0.000001 7 C -0.002188 -0.000191 0.000447 -0.002373 0.000233 0.000007 8 H -0.000028 0.000011 0.000000 -0.000014 -0.000006 0.000000 9 C 0.273607 -0.043433 -0.041435 -0.076373 0.002778 0.003687 10 H -0.045333 -0.002059 -0.000382 0.003554 -0.000059 -0.000064 11 C -0.076027 0.003089 0.003847 0.295378 -0.025472 -0.035355 12 H 0.002966 -0.000047 -0.000043 -0.033677 -0.000543 -0.000854 13 C 5.578684 0.385307 0.389112 0.178317 -0.042437 -0.045441 14 H 0.385307 0.473768 -0.021863 -0.039976 -0.003107 0.001986 15 H 0.389112 -0.021863 0.463720 -0.044299 0.002403 -0.004440 16 C 0.178317 -0.039976 -0.044299 5.493382 0.383695 0.381311 17 H -0.042437 -0.003107 0.002403 0.383695 0.461792 -0.022383 18 H -0.045441 0.001986 -0.004440 0.381311 -0.022383 0.468111 19 C 0.000254 0.000003 -0.000007 -0.000018 0.000000 0.000000 20 C -0.000019 0.000000 0.000001 0.000176 0.000003 -0.000004 21 O 0.000021 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000048 0.000000 -0.000001 23 O -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 19 20 21 22 23 1 C -0.029276 0.006478 -0.000626 0.000280 -0.000850 2 H 0.000662 0.000101 0.000439 0.000001 -0.000217 3 C 0.005673 -0.024626 0.000142 -0.001069 -0.000893 4 H 0.000017 0.000721 0.000000 0.001308 -0.000209 5 C -0.095130 0.306344 0.002632 -0.070037 -0.032038 6 H 0.003468 -0.013222 -0.000019 -0.000154 0.000158 7 C 0.282635 -0.117904 -0.065764 0.003712 -0.048631 8 H -0.024302 0.004205 -0.000661 -0.000029 0.000497 9 C -0.011133 0.001981 -0.000881 -0.000007 0.000071 10 H 0.000563 -0.000024 0.002110 0.000000 0.000001 11 C 0.002203 -0.010899 -0.000008 -0.003463 0.000170 12 H -0.000060 0.000047 0.000000 0.005064 0.000003 13 C 0.000254 -0.000019 0.000021 0.000000 -0.000001 14 H 0.000003 0.000000 0.000000 0.000000 0.000000 15 H -0.000007 0.000001 0.000000 0.000000 0.000000 16 C -0.000018 0.000176 0.000000 0.000048 -0.000001 17 H 0.000000 0.000003 0.000000 0.000000 0.000000 18 H 0.000000 -0.000004 0.000000 -0.000001 0.000000 19 C 4.792227 -0.167477 0.383197 -0.001180 0.110731 20 C -0.167477 4.924008 0.000068 0.310076 0.149570 21 O 0.383197 0.000068 8.235706 0.000000 -0.018250 22 O -0.001180 0.310076 0.000000 8.241529 -0.007443 23 O 0.110731 0.149570 -0.018250 -0.007443 8.492864 Mulliken charges: 1 1 C -0.229746 2 H 0.270264 3 C -0.261529 4 H 0.267827 5 C -0.251030 6 H 0.251277 7 C -0.274130 8 H 0.259227 9 C -0.187137 10 H 0.256793 11 C -0.162399 12 H 0.256686 13 C -0.461673 14 H 0.240516 15 H 0.257053 16 C -0.440332 17 H 0.240313 18 H 0.252946 19 C 0.746952 20 C 0.630397 21 O -0.538107 22 O -0.478636 23 O -0.645531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040517 3 C 0.006298 5 C 0.000247 7 C -0.014904 9 C 0.069655 11 C 0.094287 13 C 0.035896 16 C 0.052928 19 C 0.746952 20 C 0.630397 21 O -0.538107 22 O -0.478636 23 O -0.645531 APT charges: 1 1 C -0.298379 2 H 0.578681 3 C -0.354677 4 H 0.567097 5 C -0.571710 6 H 0.633772 7 C -0.600829 8 H 0.622540 9 C -0.419484 10 H 0.565457 11 C -0.518073 12 H 0.541562 13 C -1.355436 14 H 0.545276 15 H 0.587917 16 C -1.290646 17 H 0.599553 18 H 0.595840 19 C 0.323691 20 C 0.325760 21 O -0.331167 22 O -0.337583 23 O -0.409162 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.280302 3 C 0.212420 5 C 0.062062 7 C 0.021711 9 C 0.145973 11 C 0.023489 13 C -0.222243 16 C -0.095252 19 C 0.323691 20 C 0.325760 21 O -0.331167 22 O -0.337583 23 O -0.409162 Electronic spatial extent (au): = 2031.5879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3906 Y= 0.6045 Z= 1.2076 Tot= 4.5936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.9811 YY= -94.2991 ZZ= -71.1245 XY= -3.6884 XZ= -3.5778 YZ= 0.7978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4871 YY= -14.8309 ZZ= 8.3437 XY= -3.6884 XZ= -3.5778 YZ= 0.7978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6205 YYY= -0.1679 ZZZ= 4.5116 XYY= 35.3495 XXY= 9.4561 XXZ= 6.9252 XZZ= -7.4813 YZZ= -0.4512 YYZ= -2.8531 XYZ= -0.2630 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1401.1504 YYYY= -948.3332 ZZZZ= -301.9786 XXXY= -18.4651 XXXZ= -5.7140 YYYX= -11.2466 YYYZ= 3.4165 ZZZX= 4.9498 ZZZY= 1.5586 XXYY= -428.5593 XXZZ= -298.7759 YYZZ= -183.4241 XXYZ= -0.8711 YYXZ= -5.6278 ZZXY= 0.5853 N-N= 7.939158219893D+02 E-N=-3.003495640661D+03 KE= 6.026110332144D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 104.661 2.248 125.526 -6.738 1.680 87.853 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 -0.002111406 -0.007370859 0.041789472 2 1 -0.000328704 0.006472399 -0.000256918 3 6 0.000534288 -0.016128586 0.033595220 4 1 0.000299764 0.005510351 -0.002317504 5 6 0.107929055 -0.039772163 0.062971894 6 1 -0.022342096 -0.002419956 0.014641055 7 6 -0.066637057 -0.014518364 0.014177254 8 1 0.018417630 -0.008334029 0.014636112 9 6 0.052269982 0.025297029 0.013079608 10 1 0.008208779 0.014979655 -0.011258377 11 6 -0.066133534 0.009084741 -0.023025135 12 1 -0.006744371 0.007570919 -0.011335306 13 6 -0.013516398 0.030579033 -0.032610461 14 1 0.006127463 -0.004685810 -0.007547096 15 1 0.010649441 -0.000560333 0.008520237 16 6 0.013620119 0.049951435 0.012207115 17 1 -0.010055077 0.007579196 -0.004005620 18 1 -0.011410030 -0.000859952 0.006355024 19 6 0.332114959 -0.069177242 -0.136033382 20 6 -0.234000305 -0.099217741 -0.127771239 21 8 -0.179758001 0.024635635 0.034921682 22 8 0.155130728 0.073125515 0.076788871 23 8 -0.092265231 0.008259128 0.022477496 ------------------------------------------------------------------- Cartesian Forces: Max 0.332114959 RMS 0.069631880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.178144540 RMS 0.030499246 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 --- -0.06192 -0.01046 -0.00262 0.00129 0.00303 Eigenvalues --- 0.00732 0.00829 0.01533 0.01700 0.01972 Eigenvalues --- 0.02056 0.02264 0.02368 0.02484 0.02854 Eigenvalues --- 0.02993 0.03168 0.03745 0.04239 0.04326 Eigenvalues --- 0.04656 0.04893 0.05020 0.05580 0.06129 Eigenvalues --- 0.06266 0.06573 0.07148 0.07281 0.07536 Eigenvalues --- 0.08268 0.09196 0.09372 0.10765 0.11350 Eigenvalues --- 0.12676 0.13655 0.13853 0.14137 0.14862 Eigenvalues --- 0.18254 0.20282 0.21800 0.22482 0.26535 Eigenvalues --- 0.28102 0.29059 0.32744 0.37678 0.37937 Eigenvalues --- 0.38169 0.39762 0.39798 0.40023 0.40152 Eigenvalues --- 0.40512 0.40623 0.40671 0.40967 0.41729 Eigenvalues --- 0.44728 0.59145 0.66875 Eigenvectors required to have negative eigenvalues: R8 R11 R7 A19 A25 1 -0.63410 -0.63230 0.16193 0.11233 0.10686 R5 R3 D16 D7 D14 1 0.09973 0.09418 0.08325 -0.07996 0.07884 RFO step: Lambda0=5.098902764D-02 Lambda=-3.34917113D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.213 Iteration 1 RMS(Cart)= 0.02785007 RMS(Int)= 0.00118303 Iteration 2 RMS(Cart)= 0.00139114 RMS(Int)= 0.00043107 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00043105 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00043105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02623 -0.00040 0.00000 -0.00052 -0.00052 2.02571 R2 2.49296 0.03879 0.00000 0.01706 0.01737 2.51033 R3 2.64826 0.05353 0.00000 0.00066 0.00071 2.64897 R4 2.02623 -0.00208 0.00000 -0.00041 -0.00041 2.02582 R5 2.64826 0.04637 0.00000 -0.00832 -0.00810 2.64016 R6 2.04598 -0.00700 0.00000 -0.00112 -0.00112 2.04485 R7 2.94727 0.01676 0.00000 -0.03071 -0.03097 2.91630 R8 4.27078 -0.05982 0.00000 0.14794 0.14777 4.41855 R9 3.40988 -0.05165 0.00000 -0.04136 -0.04152 3.36836 R10 2.04602 -0.00749 0.00000 -0.00263 -0.00263 2.04339 R11 4.27104 -0.05761 0.00000 0.02408 0.02406 4.29511 R12 3.10174 -0.06771 0.00000 -0.02235 -0.02208 3.07966 R13 2.02201 0.00713 0.00000 0.00200 0.00200 2.02401 R14 2.91018 -0.00523 0.00000 0.00086 0.00086 2.91104 R15 2.02201 0.00571 0.00000 0.00151 0.00151 2.02351 R16 3.08875 -0.04238 0.00000 -0.02423 -0.02414 3.06461 R17 2.02201 0.00947 0.00000 0.00250 0.00250 2.02450 R18 2.02201 0.00773 0.00000 0.00197 0.00197 2.02398 R19 2.91018 0.01875 0.00000 0.00645 0.00656 2.91674 R20 2.02201 0.00660 0.00000 0.00184 0.00184 2.02385 R21 2.02201 0.00762 0.00000 0.00226 0.00226 2.02426 R22 2.70231 -0.17814 0.00000 -0.07891 -0.07891 2.62340 R23 2.38720 0.08562 0.00000 0.01509 0.01504 2.40224 R24 2.70231 -0.16898 0.00000 -0.18536 -0.18536 2.51695 R25 2.64262 -0.00743 0.00000 0.00780 0.00755 2.65017 A1 2.16494 0.00134 0.00000 -0.00338 -0.00337 2.16158 A2 2.11732 0.00164 0.00000 -0.00013 -0.00012 2.11720 A3 2.00092 -0.00298 0.00000 0.00351 0.00346 2.00438 A4 2.16489 0.00086 0.00000 -0.00363 -0.00369 2.16120 A5 2.00098 0.00042 0.00000 0.00441 0.00451 2.00549 A6 2.11732 -0.00128 0.00000 -0.00078 -0.00085 2.11647 A7 1.92683 -0.00526 0.00000 -0.00101 -0.00129 1.92554 A8 2.18009 -0.00423 0.00000 0.00749 0.00762 2.18771 A9 2.17611 -0.01238 0.00000 0.00084 0.00087 2.17699 A10 1.69445 0.01231 0.00000 -0.01060 -0.01044 1.68400 A11 1.64278 0.03449 0.00000 0.01104 0.01090 1.65368 A12 1.71952 -0.00813 0.00000 -0.00884 -0.00878 1.71073 A13 1.92678 0.00881 0.00000 0.00868 0.00874 1.93551 A14 1.85859 0.00745 0.00000 0.01897 0.01873 1.87733 A15 1.79995 0.01197 0.00000 0.01148 0.01167 1.81162 A16 2.02950 -0.00767 0.00000 -0.02342 -0.02333 2.00617 A17 2.02980 -0.00780 0.00000 -0.00066 -0.00129 2.02851 A18 1.79739 -0.01029 0.00000 -0.01038 -0.01040 1.78699 A19 1.53710 0.01625 0.00000 -0.00379 -0.00366 1.53344 A20 1.91063 0.00558 0.00000 0.00323 0.00332 1.91396 A21 1.91063 -0.00258 0.00000 0.00472 0.00441 1.91505 A22 1.83701 0.00399 0.00000 -0.00647 -0.00658 1.83043 A23 2.30723 -0.03595 0.00000 -0.00429 -0.00414 2.30308 A24 1.91063 0.01687 0.00000 0.00671 0.00671 1.91735 A25 1.62812 0.01394 0.00000 -0.02064 -0.02066 1.60746 A26 1.91063 0.00600 0.00000 0.01224 0.01210 1.92273 A27 1.96348 0.00027 0.00000 0.01616 0.01567 1.97915 A28 1.73930 0.00916 0.00000 0.00495 0.00514 1.74444 A29 2.24377 -0.03331 0.00000 -0.02265 -0.02262 2.22115 A30 1.94076 0.00783 0.00000 0.00961 0.00939 1.95015 A31 1.91063 -0.00088 0.00000 -0.00120 -0.00121 1.90942 A32 1.91063 -0.00651 0.00000 -0.00307 -0.00310 1.90753 A33 1.91063 0.00338 0.00000 0.00443 0.00448 1.91511 A34 1.91063 -0.00068 0.00000 -0.00057 -0.00057 1.91006 A35 1.91063 0.00183 0.00000 0.00149 0.00152 1.91215 A36 1.91063 0.00285 0.00000 -0.00108 -0.00113 1.90951 A37 1.83212 0.02071 0.00000 0.00678 0.00691 1.83903 A38 2.02731 -0.00919 0.00000 -0.00291 -0.00298 2.02434 A39 1.86897 -0.01367 0.00000 -0.00620 -0.00622 1.86275 A40 1.91063 -0.00366 0.00000 0.00031 0.00029 1.91092 A41 1.91063 0.00197 0.00000 0.00042 0.00039 1.91103 A42 1.91063 0.00461 0.00000 0.00176 0.00176 1.91239 A43 1.77874 0.09462 0.00000 0.03950 0.03955 1.81829 A44 2.14808 -0.05866 0.00000 -0.02130 -0.02138 2.12670 A45 2.34220 -0.03407 0.00000 -0.01700 -0.01704 2.32515 A46 1.62265 0.11926 0.00000 0.09975 0.10099 1.72364 A47 2.03421 -0.04577 0.00000 -0.00909 -0.00883 2.02538 A48 2.53890 -0.07159 0.00000 -0.08064 -0.08202 2.45689 A49 1.78660 0.05912 0.00000 0.00963 0.00923 1.79583 D1 0.00023 0.00070 0.00000 0.00702 0.00703 0.00726 D2 -3.14152 -0.00482 0.00000 -0.00115 -0.00111 3.14056 D3 3.14108 0.00459 0.00000 0.01477 0.01469 -3.12742 D4 -0.00068 -0.00093 0.00000 0.00660 0.00655 0.00588 D5 -1.84174 -0.01211 0.00000 0.01951 0.01959 -1.82215 D6 -0.00038 -0.00171 0.00000 0.01148 0.01149 0.01111 D7 2.09402 0.02078 0.00000 0.02457 0.02454 2.11856 D8 1.30057 -0.01589 0.00000 0.01200 0.01215 1.31272 D9 -3.14125 -0.00549 0.00000 0.00397 0.00404 -3.13720 D10 -1.04685 0.01700 0.00000 0.01706 0.01710 -1.02975 D11 -1.37067 0.01943 0.00000 0.01094 0.01097 -1.35970 D12 -3.14126 0.00366 0.00000 0.01173 0.01181 -3.12945 D13 0.97488 -0.01110 0.00000 -0.02121 -0.02143 0.95345 D14 1.77076 0.01407 0.00000 0.00301 0.00306 1.77382 D15 0.00018 -0.00170 0.00000 0.00381 0.00390 0.00408 D16 -2.16687 -0.01646 0.00000 -0.02913 -0.02934 -2.19621 D17 0.00855 -0.00093 0.00000 -0.00992 -0.00998 -0.00143 D18 -2.20917 -0.00223 0.00000 0.00062 0.00047 -2.20869 D19 2.18842 0.00189 0.00000 0.00108 0.00070 2.18912 D20 2.30217 -0.00105 0.00000 -0.00803 -0.00795 2.29422 D21 0.08445 -0.00235 0.00000 0.00251 0.00251 0.08695 D22 -1.80115 0.00177 0.00000 0.00297 0.00273 -1.79842 D23 -2.25089 -0.00339 0.00000 -0.01644 -0.01641 -2.26729 D24 1.81458 -0.00468 0.00000 -0.00590 -0.00595 1.80863 D25 -0.07102 -0.00057 0.00000 -0.00544 -0.00573 -0.07674 D26 -3.12164 0.00317 0.00000 -0.00987 -0.00992 -3.13157 D27 -1.19494 0.01327 0.00000 -0.00093 -0.00116 -1.19610 D28 1.02516 0.00824 0.00000 0.00071 0.00036 1.02553 D29 1.04967 0.00169 0.00000 -0.00331 -0.00314 1.04653 D30 2.97637 0.01179 0.00000 0.00563 0.00563 2.98200 D31 -1.08671 0.00676 0.00000 0.00726 0.00715 -1.07956 D32 -0.61316 -0.03438 0.00000 -0.01164 -0.01143 -0.62459 D33 1.31354 -0.02428 0.00000 -0.00270 -0.00266 1.31088 D34 -2.74954 -0.02931 0.00000 -0.00106 -0.00114 -2.75068 D35 1.39951 -0.00384 0.00000 0.00899 0.00743 1.40693 D36 -2.06562 -0.01650 0.00000 0.00523 0.00586 -2.05976 D37 -2.81806 0.01215 0.00000 0.01716 0.01520 -2.80286 D38 0.00000 -0.00050 0.00000 0.01341 0.01364 0.01364 D39 -1.11100 0.02945 0.00000 0.00735 0.00545 -1.10555 D40 1.70706 0.01680 0.00000 0.00360 0.00389 1.71095 D41 -1.21306 0.00887 0.00000 -0.00088 -0.00084 -1.21390 D42 -3.12706 -0.00167 0.00000 -0.00279 -0.00290 -3.12997 D43 0.79076 0.00749 0.00000 0.00038 0.00018 0.79094 D44 2.91511 -0.00328 0.00000 -0.01121 -0.01081 2.90430 D45 1.00111 -0.01383 0.00000 -0.01311 -0.01288 0.98823 D46 -1.36425 -0.00466 0.00000 -0.00995 -0.00979 -1.37404 D47 0.67436 0.02054 0.00000 0.01414 0.01422 0.68858 D48 -1.23964 0.01000 0.00000 0.01223 0.01216 -1.22749 D49 2.67818 0.01916 0.00000 0.01540 0.01524 2.69342 D50 -3.12934 -0.00473 0.00000 -0.00200 -0.00192 -3.13125 D51 0.16928 -0.01391 0.00000 -0.00770 -0.00733 0.16194 D52 -1.01817 0.01044 0.00000 0.01671 0.01679 -1.00138 D53 2.28045 0.00125 0.00000 0.01102 0.01137 2.29182 D54 1.22240 -0.01331 0.00000 -0.02284 -0.02250 1.19991 D55 -1.76217 -0.02250 0.00000 -0.02853 -0.02791 -1.79008 D56 -3.13007 -0.00472 0.00000 -0.00919 -0.00923 -3.13931 D57 -1.03568 -0.01008 0.00000 -0.01251 -0.01255 -1.04823 D58 1.05872 -0.00850 0.00000 -0.01299 -0.01310 1.04562 D59 1.30654 -0.00376 0.00000 -0.00580 -0.00579 1.30075 D60 -2.88225 -0.00911 0.00000 -0.00912 -0.00911 -2.89136 D61 -0.78785 -0.00753 0.00000 -0.00961 -0.00966 -0.79751 D62 -1.03568 0.01085 0.00000 0.00177 0.00177 -1.03391 D63 1.05872 0.00550 0.00000 -0.00155 -0.00155 1.05717 D64 -3.13007 0.00708 0.00000 -0.00204 -0.00210 -3.13217 D65 -0.82703 0.00491 0.00000 0.01980 0.01999 -0.80704 D66 -2.93972 -0.00006 0.00000 0.01619 0.01636 -2.92336 D67 1.20289 0.01084 0.00000 0.02071 0.02089 1.22378 D68 1.16562 -0.00072 0.00000 -0.01272 -0.01277 1.15284 D69 -0.94707 -0.00569 0.00000 -0.01633 -0.01640 -0.96347 D70 -3.08764 0.00521 0.00000 -0.01180 -0.01187 -3.09952 D71 -2.97733 -0.00899 0.00000 -0.01528 -0.01536 -2.99269 D72 1.19317 -0.01396 0.00000 -0.01889 -0.01898 1.17418 D73 -0.94741 -0.00307 0.00000 -0.01437 -0.01445 -0.96186 D74 -0.14080 -0.00179 0.00000 -0.00697 -0.00692 -0.14772 D75 2.04694 -0.00211 0.00000 -0.00608 -0.00603 2.04092 D76 -2.14185 0.00250 0.00000 -0.00348 -0.00345 -2.14530 D77 -2.23520 -0.00391 0.00000 -0.00913 -0.00913 -2.24432 D78 -0.04745 -0.00422 0.00000 -0.00824 -0.00824 -0.05569 D79 2.04694 0.00038 0.00000 -0.00563 -0.00566 2.04128 D80 1.95359 -0.00594 0.00000 -0.00868 -0.00867 1.94493 D81 -2.14185 -0.00626 0.00000 -0.00779 -0.00778 -2.14962 D82 -0.04745 -0.00165 0.00000 -0.00519 -0.00520 -0.05265 D83 -0.16176 0.00810 0.00000 0.01621 0.01607 -0.14568 D84 -3.08827 -0.01618 0.00000 0.00293 0.00331 -3.08496 D85 0.09205 -0.00281 0.00000 -0.01652 -0.01669 0.07536 D86 2.63915 0.04620 0.00000 0.05864 0.05520 2.69435 Item Value Threshold Converged? Maximum Force 0.178145 0.000450 NO RMS Force 0.030499 0.000300 NO Maximum Displacement 0.154851 0.001800 NO RMS Displacement 0.027719 0.001200 NO Predicted change in Energy=-7.592276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855343 0.968137 1.368566 2 1 0 -1.258291 0.989842 2.258599 3 6 0 -3.183654 0.951972 1.368831 4 1 0 -3.780475 0.965618 2.259246 5 6 0 -3.391868 3.210556 -0.216732 6 1 0 -3.675142 3.775812 -1.094889 7 6 0 -1.854968 3.150893 -0.090379 8 1 0 -1.380207 3.683039 -0.903190 9 6 0 -1.266571 0.963466 0.096440 10 1 0 -0.199914 0.972921 0.192978 11 6 0 -3.771996 0.925576 0.101914 12 1 0 -4.839130 0.926135 0.190417 13 6 0 -1.710784 -0.292253 -0.677417 14 1 0 -1.256257 -0.291775 -1.647536 15 1 0 -1.403266 -1.166270 -0.140143 16 6 0 -3.247028 -0.296010 -0.826589 17 1 0 -3.505344 -0.241081 -1.864490 18 1 0 -3.644910 -1.196772 -0.404957 19 6 0 -1.565870 3.719965 1.409105 20 6 0 -3.657481 3.743444 1.463339 21 8 0 -0.183085 3.682646 1.526288 22 8 0 -4.939810 3.404021 1.583413 23 8 0 -2.504773 3.926352 2.240872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071961 0.000000 3 C 1.328410 2.121354 0.000000 4 H 2.121191 2.522300 1.072017 0.000000 5 C 3.146827 3.951074 2.767411 3.364704 0.000000 6 H 4.154915 4.984845 3.779623 4.377044 1.082090 7 C 2.625441 3.247131 2.954649 3.742157 1.543239 8 H 3.571739 4.155128 3.984122 4.811099 2.177441 9 C 1.401777 2.162336 2.300939 3.316240 3.108758 10 H 2.030388 2.321043 3.207145 4.133998 3.919623 11 C 2.297777 3.312723 1.397112 2.157720 2.338197 12 H 3.208237 4.135679 2.032222 2.324299 2.734760 13 C 2.407390 3.235538 2.811507 3.806553 3.912536 14 H 3.323124 4.111014 3.789491 4.818264 4.344463 15 H 2.652597 3.228591 3.151782 3.994138 4.808014 16 C 2.890253 3.889328 2.526132 3.376188 3.562149 17 H 3.825881 4.854305 3.461390 4.305464 3.826458 18 H 3.321862 4.191868 2.824213 3.433990 4.418596 19 C 2.767307 2.875729 3.206342 3.635057 2.497421 20 C 3.310439 3.737763 2.832977 2.892215 1.782459 21 O 3.192159 2.990576 4.060147 4.567350 3.682021 22 O 3.936195 4.453956 3.023686 2.783275 2.382032 23 O 3.151779 3.190160 3.173054 3.223926 2.709081 6 7 8 9 10 6 H 0.000000 7 C 2.170852 0.000000 8 H 2.304796 1.081314 0.000000 9 C 3.889700 2.272872 2.899699 0.000000 10 H 4.646721 2.750102 3.152684 1.071059 0.000000 11 C 3.092825 2.943469 3.786093 2.505718 3.573557 12 H 3.335796 3.732776 4.556385 3.573990 4.639453 13 C 4.536754 3.495805 3.995397 1.540457 2.154294 14 H 4.764630 3.825593 4.045808 2.148765 2.470386 15 H 5.522421 4.341014 4.909029 2.147191 2.476926 16 C 4.103048 3.789588 4.395876 2.521998 3.454650 17 H 4.093477 4.168537 4.564978 3.210652 4.078338 18 H 5.020310 4.712222 5.402747 3.251849 4.114984 19 C 3.274467 1.629685 2.320031 3.067728 3.300160 20 C 2.558494 2.452388 3.284827 3.913201 4.609164 21 O 4.367346 2.385700 2.708407 3.257660 3.020035 22 O 2.985115 3.518793 4.351072 4.654040 5.505468 23 O 3.538323 2.541322 3.347982 3.861402 4.269544 11 12 13 14 15 11 C 0.000000 12 H 1.070798 0.000000 13 C 2.517749 3.467586 0.000000 14 H 3.297191 4.206942 1.071320 0.000000 15 H 3.169431 4.036408 1.071044 1.748881 0.000000 16 C 1.621721 2.250051 1.543474 2.153403 2.151283 17 H 2.301942 2.713673 2.152256 2.260096 2.871946 18 H 2.185733 2.507462 2.152494 2.840544 2.257438 19 C 3.792671 4.472685 4.524650 5.053016 5.128537 20 C 3.131608 3.309660 4.965814 5.632621 5.635417 21 O 4.744530 5.573299 4.794789 5.198161 5.270466 22 O 3.114694 2.844379 5.403740 6.137305 6.030369 23 O 3.896878 4.319131 5.190708 5.871211 5.728643 16 17 18 19 20 16 C 0.000000 17 H 1.070973 0.000000 18 H 1.071194 1.750160 0.000000 19 C 4.894146 5.492528 5.638043 0.000000 20 C 4.661483 5.193653 5.281706 2.092445 0.000000 21 O 5.545582 6.158767 6.286705 1.388244 3.475498 22 O 4.729043 5.218477 5.176647 3.393181 1.331914 23 O 5.271489 5.934866 5.877646 1.271209 1.402408 21 22 23 21 O 0.000000 22 O 4.765221 0.000000 23 O 2.441365 2.575750 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727819 -0.676121 -1.117889 2 1 0 0.312442 -1.270976 -1.907009 3 6 0 0.734124 0.652274 -1.117428 4 1 0 0.318567 1.251314 -1.903357 5 6 0 -0.573396 0.838035 1.314536 6 1 0 -0.685924 1.114411 2.354666 7 6 0 -0.567533 -0.697993 1.165644 8 1 0 -0.675237 -1.179186 2.127982 9 6 0 1.306681 -1.268193 0.013193 10 1 0 1.261332 -2.334633 -0.075211 11 6 0 1.322952 1.237463 0.006296 12 1 0 1.276274 2.304787 -0.066143 13 6 0 2.773454 -0.815888 0.143606 14 1 0 3.211316 -1.272964 1.007946 15 1 0 3.315058 -1.114910 -0.730686 16 6 0 2.834507 0.719937 0.284412 17 1 0 3.249842 0.975059 1.238032 18 1 0 3.447669 1.126200 -0.494330 19 6 0 -1.747479 -0.987721 0.079524 20 6 0 -1.805436 1.103767 0.054129 21 8 0 -1.758394 -2.369846 -0.050220 22 8 0 -1.563802 2.389111 -0.197858 23 8 0 -2.310991 -0.048324 -0.565425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602600 0.7862437 0.5918516 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.3458853512 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.001302 0.000847 -0.007969 Ang= -0.93 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.262152481 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0041 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 -0.004198802 -0.007163107 0.034598841 2 1 -0.000568437 0.007384115 -0.000249903 3 6 0.003175615 -0.015488161 0.027589816 4 1 0.000235016 0.006362948 -0.002067634 5 6 0.106249770 -0.031578019 0.064274050 6 1 -0.022620207 -0.003290123 0.012887170 7 6 -0.067059461 -0.008745033 0.013102082 8 1 0.018413003 -0.009666387 0.013193817 9 6 0.048765571 0.020760356 0.018530849 10 1 0.007134687 0.014056893 -0.011113821 11 6 -0.061541503 0.001645944 -0.016564728 12 1 -0.005909837 0.007609948 -0.011306369 13 6 -0.013607893 0.029907165 -0.032106226 14 1 0.005306385 -0.004634647 -0.006751535 15 1 0.010048190 -0.000113003 0.007691371 16 6 0.013887035 0.048298525 0.011152729 17 1 -0.009720405 0.006920920 -0.003275316 18 1 -0.010384180 -0.000989512 0.005289281 19 6 0.307659406 -0.069230011 -0.120151419 20 6 -0.214518227 -0.093772660 -0.115037630 21 8 -0.170768801 0.025896049 0.029288987 22 8 0.141362750 0.066449467 0.063733718 23 8 -0.081339673 0.009378332 0.017291870 ------------------------------------------------------------------- Cartesian Forces: Max 0.307659406 RMS 0.064384798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168321227 RMS 0.028103413 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 --- -0.07049 -0.01062 0.00105 0.00303 0.00712 Eigenvalues --- 0.00811 0.01510 0.01698 0.01932 0.02015 Eigenvalues --- 0.02162 0.02322 0.02410 0.02825 0.02865 Eigenvalues --- 0.03112 0.03405 0.04147 0.04289 0.04565 Eigenvalues --- 0.04654 0.04881 0.05042 0.05736 0.06110 Eigenvalues --- 0.06564 0.06853 0.07152 0.07373 0.08157 Eigenvalues --- 0.08611 0.09196 0.09690 0.11115 0.11352 Eigenvalues --- 0.12726 0.13674 0.14063 0.14292 0.14838 Eigenvalues --- 0.18281 0.20290 0.21916 0.22656 0.26534 Eigenvalues --- 0.28292 0.29059 0.32836 0.37683 0.37937 Eigenvalues --- 0.38397 0.39762 0.39798 0.40022 0.40153 Eigenvalues --- 0.40512 0.40624 0.40671 0.40967 0.41727 Eigenvalues --- 0.44738 0.59142 0.66836 Eigenvectors required to have negative eigenvalues: R8 R11 R7 A25 A19 1 0.67388 0.57430 -0.16584 -0.11330 -0.10301 R5 D16 R3 D7 D5 1 -0.10128 -0.09376 -0.09165 0.08462 0.08415 RFO step: Lambda0=3.473452830D-02 Lambda=-2.93996100D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.03114870 RMS(Int)= 0.00090496 Iteration 2 RMS(Cart)= 0.00107569 RMS(Int)= 0.00025456 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00025455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02571 -0.00037 0.00000 0.00034 0.00034 2.02605 R2 2.51033 0.03423 0.00000 0.01887 0.01910 2.52943 R3 2.64897 0.04635 0.00000 -0.00727 -0.00706 2.64192 R4 2.02582 -0.00177 0.00000 -0.00110 -0.00110 2.02472 R5 2.64016 0.04005 0.00000 -0.00056 -0.00057 2.63959 R6 2.04485 -0.00626 0.00000 -0.00362 -0.00362 2.04124 R7 2.91630 0.01109 0.00000 -0.04325 -0.04336 2.87294 R8 4.41855 -0.05302 0.00000 -0.00192 -0.00206 4.41649 R9 3.36836 -0.05202 0.00000 -0.05741 -0.05748 3.31088 R10 2.04339 -0.00659 0.00000 -0.00307 -0.00307 2.04032 R11 4.29511 -0.05264 0.00000 0.18734 0.18733 4.48243 R12 3.07966 -0.06193 0.00000 -0.04780 -0.04762 3.03203 R13 2.02401 0.00623 0.00000 0.00179 0.00179 2.02580 R14 2.91104 -0.00501 0.00000 -0.01033 -0.01014 2.90091 R15 2.02351 0.00496 0.00000 0.00219 0.00219 2.02571 R16 3.06461 -0.03972 0.00000 -0.01514 -0.01525 3.04936 R17 2.02450 0.00836 0.00000 0.00287 0.00287 2.02737 R18 2.02398 0.00684 0.00000 0.00279 0.00279 2.02677 R19 2.91674 0.01636 0.00000 0.00791 0.00806 2.92480 R20 2.02385 0.00587 0.00000 0.00226 0.00226 2.02611 R21 2.02426 0.00677 0.00000 0.00220 0.00220 2.02646 R22 2.62340 -0.16832 0.00000 -0.12465 -0.12465 2.49875 R23 2.40224 0.07435 0.00000 0.02879 0.02867 2.43090 R24 2.51695 -0.14729 0.00000 -0.08717 -0.08717 2.42978 R25 2.65017 -0.00808 0.00000 -0.01971 -0.01998 2.63018 A1 2.16158 0.00074 0.00000 -0.00421 -0.00425 2.15733 A2 2.11720 0.00133 0.00000 -0.00290 -0.00294 2.11426 A3 2.00438 -0.00210 0.00000 0.00711 0.00720 2.01158 A4 2.16120 0.00035 0.00000 -0.00375 -0.00372 2.15748 A5 2.00549 0.00095 0.00000 0.00308 0.00295 2.00843 A6 2.11647 -0.00134 0.00000 0.00058 0.00061 2.11707 A7 1.92554 -0.00454 0.00000 0.00890 0.00892 1.93446 A8 2.18771 -0.00463 0.00000 -0.02800 -0.02809 2.15962 A9 2.17699 -0.01119 0.00000 0.00355 0.00257 2.17956 A10 1.68400 0.01194 0.00000 0.02572 0.02578 1.70978 A11 1.65368 0.03164 0.00000 0.02245 0.02267 1.67634 A12 1.71073 -0.00742 0.00000 -0.01233 -0.01297 1.69777 A13 1.93551 0.00889 0.00000 0.01326 0.01306 1.94857 A14 1.87733 0.00675 0.00000 -0.01758 -0.01784 1.85948 A15 1.81162 0.01157 0.00000 0.00909 0.00921 1.82083 A16 2.00617 -0.00804 0.00000 -0.00418 -0.00394 2.00223 A17 2.02851 -0.00790 0.00000 0.00492 0.00457 2.03308 A18 1.78699 -0.00973 0.00000 -0.00726 -0.00708 1.77991 A19 1.53344 0.01496 0.00000 -0.02582 -0.02578 1.50766 A20 1.91396 0.00578 0.00000 0.01485 0.01452 1.92848 A21 1.91505 -0.00221 0.00000 0.02051 0.01969 1.93474 A22 1.83043 0.00364 0.00000 0.00594 0.00610 1.83653 A23 2.30308 -0.03402 0.00000 -0.03284 -0.03263 2.27046 A24 1.91735 0.01572 0.00000 0.01781 0.01743 1.93477 A25 1.60746 0.01253 0.00000 0.00342 0.00354 1.61100 A26 1.92273 0.00612 0.00000 0.00375 0.00389 1.92662 A27 1.97915 0.00022 0.00000 0.00355 0.00323 1.98238 A28 1.74444 0.00868 0.00000 -0.00370 -0.00383 1.74061 A29 2.22115 -0.03191 0.00000 -0.00491 -0.00477 2.21638 A30 1.95015 0.00738 0.00000 -0.00107 -0.00104 1.94911 A31 1.90942 -0.00071 0.00000 0.00145 0.00131 1.91073 A32 1.90753 -0.00613 0.00000 -0.00212 -0.00212 1.90541 A33 1.91511 0.00331 0.00000 -0.00165 -0.00141 1.91370 A34 1.91006 -0.00070 0.00000 -0.00042 -0.00039 1.90968 A35 1.91215 0.00190 0.00000 0.00224 0.00220 1.91435 A36 1.90951 0.00230 0.00000 0.00050 0.00039 1.90990 A37 1.83903 0.01929 0.00000 0.01548 0.01541 1.85444 A38 2.02434 -0.00876 0.00000 -0.00577 -0.00575 2.01859 A39 1.86275 -0.01256 0.00000 -0.01011 -0.01018 1.85257 A40 1.91092 -0.00289 0.00000 0.00130 0.00134 1.91226 A41 1.91103 0.00150 0.00000 -0.00262 -0.00254 1.90848 A42 1.91239 0.00405 0.00000 0.00184 0.00178 1.91418 A43 1.81829 0.08982 0.00000 0.07077 0.07076 1.88905 A44 2.12670 -0.05378 0.00000 -0.03201 -0.03197 2.09473 A45 2.32515 -0.03415 0.00000 -0.03591 -0.03609 2.28906 A46 1.72364 0.11451 0.00000 0.07414 0.07455 1.79820 A47 2.02538 -0.04103 0.00000 -0.02136 -0.02141 2.00397 A48 2.45689 -0.06977 0.00000 -0.04498 -0.04543 2.41146 A49 1.79583 0.05276 0.00000 0.02269 0.02236 1.81819 D1 0.00726 0.00069 0.00000 -0.00918 -0.00916 -0.00190 D2 3.14056 -0.00494 0.00000 -0.02217 -0.02202 3.11854 D3 -3.12742 0.00469 0.00000 -0.00965 -0.00968 -3.13710 D4 0.00588 -0.00094 0.00000 -0.02264 -0.02254 -0.01666 D5 -1.82215 -0.01080 0.00000 -0.00758 -0.00756 -1.82971 D6 0.01111 -0.00121 0.00000 -0.00971 -0.00980 0.00131 D7 2.11856 0.02044 0.00000 0.03454 0.03477 2.15333 D8 1.31272 -0.01469 0.00000 -0.00713 -0.00706 1.30567 D9 -3.13720 -0.00510 0.00000 -0.00925 -0.00930 3.13668 D10 -1.02975 0.01655 0.00000 0.03499 0.03527 -0.99448 D11 -1.35970 0.01845 0.00000 -0.00794 -0.00809 -1.36780 D12 -3.12945 0.00368 0.00000 -0.00570 -0.00580 -3.13525 D13 0.95345 -0.01126 0.00000 -0.01000 -0.01006 0.94339 D14 1.77382 0.01298 0.00000 -0.02058 -0.02064 1.75318 D15 0.00408 -0.00179 0.00000 -0.01834 -0.01835 -0.01427 D16 -2.19621 -0.01672 0.00000 -0.02265 -0.02261 -2.21881 D17 -0.00143 -0.00111 0.00000 0.00127 0.00107 -0.00036 D18 -2.20869 -0.00173 0.00000 0.01005 0.00998 -2.19872 D19 2.18912 0.00185 0.00000 0.02071 0.02055 2.20967 D20 2.29422 -0.00160 0.00000 -0.01188 -0.01188 2.28234 D21 0.08695 -0.00222 0.00000 -0.00310 -0.00297 0.08398 D22 -1.79842 0.00136 0.00000 0.00756 0.00760 -1.79082 D23 -2.26729 -0.00385 0.00000 -0.01889 -0.01886 -2.28615 D24 1.80863 -0.00447 0.00000 -0.01010 -0.00996 1.79867 D25 -0.07674 -0.00089 0.00000 0.00055 0.00061 -0.07613 D26 -3.13157 0.00284 0.00000 0.01582 0.01519 -3.11638 D27 -1.19610 0.01254 0.00000 0.01994 0.01946 -1.17664 D28 1.02553 0.00747 0.00000 0.01038 0.01003 1.03555 D29 1.04653 0.00086 0.00000 -0.00363 -0.00362 1.04291 D30 2.98200 0.01056 0.00000 0.00049 0.00065 2.98265 D31 -1.07956 0.00549 0.00000 -0.00907 -0.00878 -1.08834 D32 -0.62459 -0.03222 0.00000 -0.02883 -0.02872 -0.65332 D33 1.31088 -0.02252 0.00000 -0.02471 -0.02445 1.28642 D34 -2.75068 -0.02759 0.00000 -0.03427 -0.03388 -2.78456 D35 1.40693 -0.00707 0.00000 -0.03827 -0.03905 1.36788 D36 -2.05976 -0.01438 0.00000 -0.03252 -0.03276 -2.09251 D37 -2.80286 0.00815 0.00000 -0.00617 -0.00661 -2.80947 D38 0.01364 0.00084 0.00000 -0.00041 -0.00032 0.01332 D39 -1.10555 0.02434 0.00000 0.02210 0.02146 -1.08409 D40 1.71095 0.01702 0.00000 0.02786 0.02775 1.73870 D41 -1.21390 0.00854 0.00000 0.00379 0.00338 -1.21052 D42 -3.12997 -0.00168 0.00000 -0.00499 -0.00503 -3.13500 D43 0.79094 0.00725 0.00000 -0.00505 -0.00494 0.78601 D44 2.90430 -0.00270 0.00000 0.00303 0.00281 2.90711 D45 0.98823 -0.01292 0.00000 -0.00574 -0.00560 0.98263 D46 -1.37404 -0.00399 0.00000 -0.00581 -0.00551 -1.37955 D47 0.68858 0.01961 0.00000 0.00483 0.00471 0.69329 D48 -1.22749 0.00939 0.00000 -0.00395 -0.00370 -1.23119 D49 2.69342 0.01832 0.00000 -0.00401 -0.00361 2.68982 D50 -3.13125 -0.00362 0.00000 0.00523 0.00549 -3.12576 D51 0.16194 -0.01298 0.00000 -0.00877 -0.00868 0.15327 D52 -1.00138 0.01141 0.00000 0.03162 0.03188 -0.96949 D53 2.29182 0.00205 0.00000 0.01762 0.01771 2.30953 D54 1.19991 -0.01138 0.00000 0.02378 0.02427 1.22417 D55 -1.79008 -0.02073 0.00000 0.00978 0.01010 -1.77999 D56 -3.13931 -0.00518 0.00000 -0.02106 -0.02131 3.12257 D57 -1.04823 -0.01019 0.00000 -0.02199 -0.02228 -1.07051 D58 1.04562 -0.00912 0.00000 -0.02369 -0.02396 1.02166 D59 1.30075 -0.00387 0.00000 0.01649 0.01652 1.31727 D60 -2.89136 -0.00888 0.00000 0.01556 0.01555 -2.87581 D61 -0.79751 -0.00781 0.00000 0.01386 0.01387 -0.78364 D62 -1.03391 0.01048 0.00000 0.02149 0.02169 -1.01222 D63 1.05717 0.00547 0.00000 0.02056 0.02072 1.07789 D64 -3.13217 0.00654 0.00000 0.01886 0.01904 -3.11313 D65 -0.80704 0.00586 0.00000 0.01681 0.01685 -0.79019 D66 -2.92336 0.00072 0.00000 0.00730 0.00734 -2.91602 D67 1.22378 0.01094 0.00000 0.01652 0.01649 1.24027 D68 1.15284 -0.00027 0.00000 0.02159 0.02158 1.17442 D69 -0.96347 -0.00540 0.00000 0.01209 0.01206 -0.95141 D70 -3.09952 0.00482 0.00000 0.02130 0.02121 -3.07830 D71 -2.99269 -0.00856 0.00000 0.00981 0.00987 -2.98282 D72 1.17418 -0.01369 0.00000 0.00031 0.00035 1.17453 D73 -0.96186 -0.00347 0.00000 0.00952 0.00950 -0.95236 D74 -0.14772 -0.00161 0.00000 0.00184 0.00166 -0.14606 D75 2.04092 -0.00180 0.00000 0.00534 0.00528 2.04620 D76 -2.14530 0.00231 0.00000 0.00679 0.00673 -2.13857 D77 -2.24432 -0.00396 0.00000 -0.00032 -0.00044 -2.24477 D78 -0.05569 -0.00415 0.00000 0.00319 0.00318 -0.05251 D79 2.04128 -0.00004 0.00000 0.00464 0.00462 2.04591 D80 1.94493 -0.00568 0.00000 -0.00147 -0.00156 1.94337 D81 -2.14962 -0.00587 0.00000 0.00203 0.00206 -2.14756 D82 -0.05265 -0.00176 0.00000 0.00349 0.00351 -0.04915 D83 -0.14568 0.00907 0.00000 0.00675 0.00678 -0.13891 D84 -3.08496 -0.01473 0.00000 -0.02264 -0.02184 -3.10681 D85 0.07536 -0.00458 0.00000 -0.00244 -0.00261 0.07275 D86 2.69435 0.04231 0.00000 0.04571 0.04444 2.73879 Item Value Threshold Converged? Maximum Force 0.168321 0.000450 NO RMS Force 0.028103 0.000300 NO Maximum Displacement 0.165874 0.001800 NO RMS Displacement 0.030960 0.001200 NO Predicted change in Energy=-6.714641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832895 0.946661 1.372077 2 1 0 -1.239749 0.978806 2.264618 3 6 0 -3.171410 0.948741 1.371613 4 1 0 -3.764816 0.981012 2.263127 5 6 0 -3.372691 3.214423 -0.210079 6 1 0 -3.679234 3.758963 -1.091150 7 6 0 -1.857310 3.187480 -0.090987 8 1 0 -1.384354 3.714667 -0.905920 9 6 0 -1.236047 0.906988 0.108462 10 1 0 -0.167772 0.912986 0.197614 11 6 0 -3.762968 0.931966 0.106363 12 1 0 -4.831341 0.941228 0.193488 13 6 0 -1.711565 -0.319906 -0.682186 14 1 0 -1.255636 -0.318353 -1.653324 15 1 0 -1.426782 -1.210052 -0.156030 16 6 0 -3.251764 -0.279282 -0.829276 17 1 0 -3.511521 -0.205835 -1.866908 18 1 0 -3.672014 -1.174380 -0.414379 19 6 0 -1.565198 3.742657 1.385771 20 6 0 -3.678406 3.722441 1.438589 21 8 0 -0.255522 3.770422 1.565811 22 8 0 -4.910281 3.400361 1.617456 23 8 0 -2.536896 3.924239 2.208936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072141 0.000000 3 C 1.338516 2.128304 0.000000 4 H 2.127785 2.525069 1.071434 0.000000 5 C 3.164954 3.958731 2.770483 3.355389 0.000000 6 H 4.169592 4.994151 3.770998 4.356089 1.080175 7 C 2.676270 3.287628 2.979598 3.748191 1.520292 8 H 3.612799 4.190246 4.003881 4.814803 2.165161 9 C 1.398043 2.157355 2.311476 3.323060 3.160849 10 H 2.037923 2.329372 3.225119 4.148457 3.966653 11 C 2.308123 3.320678 1.396811 2.157322 2.337106 12 H 3.221766 4.146146 2.035536 2.328618 2.730923 13 C 2.416383 3.254677 2.821117 3.818782 3.933663 14 H 3.329646 4.127124 3.798152 4.829381 4.364102 15 H 2.674219 3.268887 3.168250 4.014908 4.833783 16 C 2.891726 3.899125 2.521589 3.378538 3.550212 17 H 3.825840 4.861464 3.454958 4.304643 3.802962 18 H 3.327551 4.210600 2.819222 3.438512 4.403740 19 C 2.808816 2.918418 3.222745 3.637961 2.468360 20 C 3.333960 3.762566 2.820450 2.864046 1.752042 21 O 3.240257 3.041406 4.062265 4.536761 3.630380 22 O 3.943496 4.444722 3.015717 2.753585 2.395546 23 O 3.172053 3.218892 3.155519 3.189562 2.655941 6 7 8 9 10 6 H 0.000000 7 C 2.155534 0.000000 8 H 2.302769 1.079689 0.000000 9 C 3.942333 2.372001 2.988984 0.000000 10 H 4.700092 2.848009 3.247657 1.072006 0.000000 11 C 3.071312 2.959362 3.798151 2.527045 3.596405 12 H 3.304130 3.737838 4.558769 3.596462 4.663656 13 C 4.547103 3.559847 4.053998 1.535093 2.162723 14 H 4.776439 3.885071 4.103710 2.146098 2.474999 15 H 5.535259 4.419035 4.981665 2.142007 2.493483 16 C 4.069242 3.808939 4.409617 2.519862 3.462227 17 H 4.043458 4.171918 4.562749 3.212202 4.085911 18 H 4.979553 4.735352 5.420128 3.246443 4.124482 19 C 3.256463 1.604483 2.298986 3.127439 3.372174 20 C 2.530003 2.437658 3.280161 3.957414 4.664505 21 O 4.333748 2.377083 2.717871 3.359248 3.169322 22 O 2.996768 3.504958 4.347226 4.689772 5.540251 23 O 3.496115 2.508844 3.327852 3.899743 4.327333 11 12 13 14 15 11 C 0.000000 12 H 1.071959 0.000000 13 C 2.529278 3.477106 0.000000 14 H 3.308551 4.216980 1.072839 0.000000 15 H 3.180387 4.042424 1.072521 1.751087 0.000000 16 C 1.613652 2.242935 1.547739 2.159886 2.156421 17 H 2.291640 2.702389 2.157874 2.268765 2.877793 18 H 2.171667 2.487838 2.155274 2.847218 2.260329 19 C 3.790391 4.465113 4.560953 5.081706 5.188992 20 C 3.093336 3.258018 4.970585 5.635402 5.651735 21 O 4.742257 5.552092 4.889206 5.299165 5.398306 22 O 3.113311 2.842754 5.418535 6.154939 6.044496 23 O 3.857170 4.269058 5.201204 5.878628 5.760760 16 17 18 19 20 16 C 0.000000 17 H 1.072170 0.000000 18 H 1.072358 1.753191 0.000000 19 C 4.891517 5.473453 5.644154 0.000000 20 C 4.619418 5.136683 5.235684 2.113965 0.000000 21 O 5.577993 6.180267 6.328083 1.322284 3.425583 22 O 4.719847 5.205955 5.156541 3.370523 1.285786 23 O 5.235586 5.883868 5.845185 1.286379 1.391834 21 22 23 21 O 0.000000 22 O 4.669731 0.000000 23 O 2.375276 2.501450 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759672 -0.693339 -1.128769 2 1 0 0.341245 -1.283776 -1.919837 3 6 0 0.743681 0.645012 -1.115166 4 1 0 0.312893 1.241005 -1.894386 5 6 0 -0.587131 0.809848 1.309158 6 1 0 -0.687514 1.105872 2.343117 7 6 0 -0.599595 -0.704603 1.176592 8 1 0 -0.705424 -1.187534 2.136439 9 6 0 1.362210 -1.293960 -0.019388 10 1 0 1.328721 -2.361903 -0.106413 11 6 0 1.313701 1.232362 0.016726 12 1 0 1.255309 2.300803 -0.047458 13 6 0 2.807353 -0.804466 0.149340 14 1 0 3.241683 -1.263732 1.016182 15 1 0 3.374670 -1.075240 -0.719644 16 6 0 2.819712 0.734516 0.313293 17 1 0 3.211452 0.989652 1.278173 18 1 0 3.433278 1.168389 -0.451719 19 6 0 -1.749139 -0.999158 0.096707 20 6 0 -1.777081 1.114299 0.059767 21 8 0 -1.839871 -2.308459 -0.064328 22 8 0 -1.580996 2.351071 -0.232109 23 8 0 -2.287458 -0.027187 -0.551564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784197 0.7766436 0.5912945 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.8528315770 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000631 0.002265 0.000571 Ang= -0.28 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.327535246 A.U. after 17 cycles NFock= 17 Conv=0.53D-08 -V/T= 2.0038 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 -0.004159283 -0.005834265 0.025385183 2 1 -0.000543799 0.008594658 -0.000309546 3 6 0.003453131 -0.015602276 0.019500937 4 1 0.000396221 0.007412846 -0.001714347 5 6 0.104189138 -0.020162261 0.064727939 6 1 -0.023368931 -0.006040838 0.010996933 7 6 -0.071159760 -0.001087117 0.012201424 8 1 0.018803091 -0.011168739 0.011032258 9 6 0.045124401 0.009279689 0.025463233 10 1 0.006077697 0.013129141 -0.011206646 11 6 -0.056771311 -0.002593074 -0.008009421 12 1 -0.005097231 0.007585335 -0.010859685 13 6 -0.013787599 0.029958417 -0.031163234 14 1 0.004281372 -0.004706786 -0.005870647 15 1 0.009198610 -0.000034504 0.006723126 16 6 0.014479221 0.045234098 0.009617897 17 1 -0.008775699 0.006356008 -0.002569655 18 1 -0.009367965 -0.000739048 0.003867885 19 6 0.266762352 -0.055626330 -0.101012414 20 6 -0.179626954 -0.091580392 -0.106099720 21 8 -0.143215087 0.018816011 0.022346104 22 8 0.114928232 0.060607375 0.053944231 23 8 -0.071819849 0.008202053 0.013008165 ------------------------------------------------------------------- Cartesian Forces: Max 0.266762352 RMS 0.056181996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138411768 RMS 0.024363129 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08734 -0.01622 0.00105 0.00302 0.00709 Eigenvalues --- 0.00792 0.01509 0.01694 0.01942 0.02017 Eigenvalues --- 0.02095 0.02346 0.02390 0.02819 0.02870 Eigenvalues --- 0.03173 0.03405 0.04138 0.04278 0.04499 Eigenvalues --- 0.04652 0.04880 0.05112 0.05756 0.06124 Eigenvalues --- 0.06544 0.07059 0.07135 0.07438 0.08220 Eigenvalues --- 0.09115 0.09194 0.10346 0.11336 0.12513 Eigenvalues --- 0.13385 0.13692 0.14108 0.14756 0.17851 Eigenvalues --- 0.18822 0.20306 0.21977 0.23116 0.26532 Eigenvalues --- 0.29037 0.30219 0.32860 0.37695 0.37936 Eigenvalues --- 0.38631 0.39762 0.39797 0.40024 0.40155 Eigenvalues --- 0.40512 0.40627 0.40671 0.40966 0.41723 Eigenvalues --- 0.44881 0.59136 0.66786 Eigenvectors required to have negative eigenvalues: R11 R8 R7 A19 R5 1 0.62816 0.59458 -0.17977 -0.10890 -0.09911 D7 A25 D16 R3 R9 1 0.09865 -0.09851 -0.09801 -0.09577 -0.08546 RFO step: Lambda0=1.705085578D-02 Lambda=-2.29053451D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.03629436 RMS(Int)= 0.00107911 Iteration 2 RMS(Cart)= 0.00123032 RMS(Int)= 0.00038959 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00038958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02605 -0.00030 0.00000 0.00043 0.00043 2.02649 R2 2.52943 0.03052 0.00000 0.01933 0.01955 2.54898 R3 2.64192 0.03657 0.00000 -0.00551 -0.00532 2.63660 R4 2.02472 -0.00142 0.00000 -0.00110 -0.00110 2.02362 R5 2.63959 0.03172 0.00000 0.00475 0.00475 2.64434 R6 2.04124 -0.00538 0.00000 -0.00483 -0.00483 2.03641 R7 2.87294 0.00452 0.00000 -0.04717 -0.04720 2.82573 R8 4.41649 -0.04656 0.00000 -0.08258 -0.08279 4.33370 R9 3.31088 -0.05208 0.00000 -0.08665 -0.08673 3.22415 R10 2.04032 -0.00554 0.00000 -0.00367 -0.00367 2.03665 R11 4.48243 -0.04356 0.00000 0.16479 0.16482 4.64725 R12 3.03203 -0.05383 0.00000 -0.05909 -0.05884 2.97320 R13 2.02580 0.00520 0.00000 0.00154 0.00154 2.02734 R14 2.90091 -0.00423 0.00000 -0.01281 -0.01249 2.88841 R15 2.02571 0.00426 0.00000 0.00263 0.00263 2.02834 R16 3.04936 -0.03644 0.00000 -0.02103 -0.02123 3.02813 R17 2.02737 0.00713 0.00000 0.00337 0.00337 2.03074 R18 2.02677 0.00577 0.00000 0.00325 0.00325 2.03002 R19 2.92480 0.01373 0.00000 0.00764 0.00784 2.93265 R20 2.02611 0.00505 0.00000 0.00274 0.00274 2.02885 R21 2.02646 0.00578 0.00000 0.00266 0.00266 2.02913 R22 2.49875 -0.13841 0.00000 -0.08110 -0.08110 2.41765 R23 2.43090 0.06386 0.00000 0.03142 0.03121 2.46211 R24 2.42978 -0.11779 0.00000 -0.05685 -0.05685 2.37293 R25 2.63018 -0.00836 0.00000 -0.02229 -0.02270 2.60749 A1 2.15733 0.00023 0.00000 -0.00452 -0.00454 2.15279 A2 2.11426 0.00110 0.00000 -0.00329 -0.00331 2.11095 A3 2.01158 -0.00135 0.00000 0.00781 0.00784 2.01942 A4 2.15748 -0.00016 0.00000 -0.00455 -0.00452 2.15296 A5 2.00843 0.00139 0.00000 0.00378 0.00360 2.01204 A6 2.11707 -0.00133 0.00000 0.00047 0.00051 2.11758 A7 1.93446 -0.00318 0.00000 0.01426 0.01444 1.94890 A8 2.15962 -0.00552 0.00000 -0.04053 -0.04085 2.11877 A9 2.17956 -0.01051 0.00000 -0.00023 -0.00213 2.17744 A10 1.70978 0.01128 0.00000 0.03748 0.03759 1.74737 A11 1.67634 0.02902 0.00000 0.02999 0.03041 1.70676 A12 1.69777 -0.00821 0.00000 -0.01608 -0.01734 1.68042 A13 1.94857 0.00862 0.00000 0.01836 0.01812 1.96669 A14 1.85948 0.00600 0.00000 -0.02306 -0.02344 1.83604 A15 1.82083 0.01105 0.00000 0.00907 0.00923 1.83006 A16 2.00223 -0.00831 0.00000 -0.00450 -0.00419 1.99805 A17 2.03308 -0.00729 0.00000 0.00443 0.00392 2.03701 A18 1.77991 -0.00882 0.00000 -0.00748 -0.00720 1.77271 A19 1.50766 0.01290 0.00000 -0.01947 -0.01947 1.48819 A20 1.92848 0.00569 0.00000 0.01771 0.01724 1.94572 A21 1.93474 -0.00160 0.00000 0.02124 0.02021 1.95494 A22 1.83653 0.00335 0.00000 0.00919 0.00934 1.84587 A23 2.27046 -0.03188 0.00000 -0.05122 -0.05091 2.21954 A24 1.93477 0.01426 0.00000 0.02295 0.02224 1.95701 A25 1.61100 0.01083 0.00000 0.01757 0.01781 1.62881 A26 1.92662 0.00614 0.00000 0.00361 0.00374 1.93036 A27 1.98238 0.00091 0.00000 0.00022 -0.00007 1.98231 A28 1.74061 0.00778 0.00000 -0.00157 -0.00173 1.73888 A29 2.21638 -0.02990 0.00000 -0.01544 -0.01546 2.20091 A30 1.94911 0.00682 0.00000 -0.00115 -0.00112 1.94799 A31 1.91073 -0.00059 0.00000 0.00224 0.00207 1.91280 A32 1.90541 -0.00569 0.00000 -0.00360 -0.00363 1.90178 A33 1.91370 0.00347 0.00000 -0.00123 -0.00088 1.91282 A34 1.90968 -0.00068 0.00000 -0.00094 -0.00088 1.90880 A35 1.91435 0.00177 0.00000 0.00308 0.00296 1.91731 A36 1.90990 0.00168 0.00000 0.00042 0.00033 1.91022 A37 1.85444 0.01711 0.00000 0.01899 0.01883 1.87327 A38 2.01859 -0.00804 0.00000 -0.00836 -0.00835 2.01023 A39 1.85257 -0.01109 0.00000 -0.01064 -0.01069 1.84188 A40 1.91226 -0.00190 0.00000 0.00266 0.00271 1.91497 A41 1.90848 0.00113 0.00000 -0.00367 -0.00352 1.90496 A42 1.91418 0.00324 0.00000 0.00107 0.00097 1.91515 A43 1.88905 0.08238 0.00000 0.07461 0.07456 1.96361 A44 2.09473 -0.04863 0.00000 -0.04079 -0.04073 2.05400 A45 2.28906 -0.03196 0.00000 -0.03080 -0.03103 2.25804 A46 1.79820 0.10423 0.00000 0.08361 0.08407 1.88226 A47 2.00397 -0.03564 0.00000 -0.02532 -0.02551 1.97846 A48 2.41146 -0.06387 0.00000 -0.04676 -0.04742 2.36404 A49 1.81819 0.04538 0.00000 0.02854 0.02805 1.84624 D1 -0.00190 0.00078 0.00000 -0.01254 -0.01248 -0.01438 D2 3.11854 -0.00497 0.00000 -0.02861 -0.02838 3.09016 D3 -3.13710 0.00485 0.00000 -0.01188 -0.01183 3.13425 D4 -0.01666 -0.00089 0.00000 -0.02795 -0.02773 -0.04439 D5 -1.82971 -0.00918 0.00000 -0.01726 -0.01723 -1.84693 D6 0.00131 -0.00064 0.00000 -0.01405 -0.01410 -0.01280 D7 2.15333 0.02044 0.00000 0.04250 0.04281 2.19615 D8 1.30567 -0.01315 0.00000 -0.01791 -0.01786 1.28781 D9 3.13668 -0.00461 0.00000 -0.01469 -0.01474 3.12194 D10 -0.99448 0.01647 0.00000 0.04186 0.04218 -0.95230 D11 -1.36780 0.01700 0.00000 -0.00209 -0.00217 -1.36996 D12 -3.13525 0.00376 0.00000 -0.00762 -0.00774 3.14019 D13 0.94339 -0.01111 0.00000 -0.00920 -0.00924 0.93416 D14 1.75318 0.01142 0.00000 -0.01782 -0.01779 1.73539 D15 -0.01427 -0.00183 0.00000 -0.02336 -0.02336 -0.03763 D16 -2.21881 -0.01670 0.00000 -0.02493 -0.02486 -2.24367 D17 -0.00036 -0.00112 0.00000 0.00363 0.00330 0.00295 D18 -2.19872 -0.00054 0.00000 0.01355 0.01346 -2.18525 D19 2.20967 0.00270 0.00000 0.02658 0.02633 2.23599 D20 2.28234 -0.00227 0.00000 -0.01379 -0.01374 2.26861 D21 0.08398 -0.00169 0.00000 -0.00387 -0.00358 0.08041 D22 -1.79082 0.00155 0.00000 0.00916 0.00929 -1.78153 D23 -2.28615 -0.00464 0.00000 -0.02069 -0.02062 -2.30678 D24 1.79867 -0.00406 0.00000 -0.01077 -0.01046 1.78821 D25 -0.07613 -0.00082 0.00000 0.00226 0.00240 -0.07373 D26 -3.11638 0.00247 0.00000 0.02202 0.02097 -3.09541 D27 -1.17664 0.01174 0.00000 0.02904 0.02819 -1.14845 D28 1.03555 0.00689 0.00000 0.01368 0.01305 1.04860 D29 1.04291 0.00007 0.00000 -0.00627 -0.00616 1.03675 D30 2.98265 0.00934 0.00000 0.00075 0.00106 2.98371 D31 -1.08834 0.00449 0.00000 -0.01461 -0.01408 -1.10242 D32 -0.65332 -0.02991 0.00000 -0.03982 -0.03955 -0.69287 D33 1.28642 -0.02063 0.00000 -0.03280 -0.03233 1.25409 D34 -2.78456 -0.02548 0.00000 -0.04816 -0.04747 -2.83204 D35 1.36788 -0.01040 0.00000 -0.06069 -0.06174 1.30614 D36 -2.09251 -0.01348 0.00000 -0.04540 -0.04569 -2.13820 D37 -2.80947 0.00507 0.00000 -0.01564 -0.01626 -2.82573 D38 0.01332 0.00199 0.00000 -0.00035 -0.00022 0.01310 D39 -1.08409 0.01972 0.00000 0.02476 0.02380 -1.06029 D40 1.73870 0.01664 0.00000 0.04005 0.03985 1.77855 D41 -1.21052 0.00771 0.00000 0.00773 0.00720 -1.20332 D42 -3.13500 -0.00173 0.00000 -0.00574 -0.00571 -3.14071 D43 0.78601 0.00715 0.00000 0.00284 0.00299 0.78900 D44 2.90711 -0.00237 0.00000 0.00454 0.00424 2.91135 D45 0.98263 -0.01182 0.00000 -0.00894 -0.00867 0.97396 D46 -1.37955 -0.00293 0.00000 -0.00035 0.00004 -1.37951 D47 0.69329 0.01834 0.00000 0.00720 0.00708 0.70037 D48 -1.23119 0.00889 0.00000 -0.00627 -0.00584 -1.23703 D49 2.68982 0.01778 0.00000 0.00231 0.00287 2.69269 D50 -3.12576 -0.00205 0.00000 0.00416 0.00445 -3.12131 D51 0.15327 -0.01202 0.00000 -0.01388 -0.01367 0.13960 D52 -0.96949 0.01287 0.00000 0.03754 0.03783 -0.93166 D53 2.30953 0.00290 0.00000 0.01951 0.01972 2.32925 D54 1.22417 -0.00900 0.00000 0.02881 0.02941 1.25358 D55 -1.77999 -0.01898 0.00000 0.01078 0.01129 -1.76870 D56 3.12257 -0.00579 0.00000 -0.02376 -0.02411 3.09846 D57 -1.07051 -0.01042 0.00000 -0.02573 -0.02614 -1.09665 D58 1.02166 -0.00975 0.00000 -0.02817 -0.02849 0.99317 D59 1.31727 -0.00387 0.00000 0.01423 0.01433 1.33160 D60 -2.87581 -0.00850 0.00000 0.01226 0.01230 -2.86351 D61 -0.78364 -0.00783 0.00000 0.00982 0.00995 -0.77369 D62 -1.01222 0.01039 0.00000 0.02999 0.03031 -0.98191 D63 1.07789 0.00576 0.00000 0.02801 0.02827 1.10616 D64 -3.11313 0.00643 0.00000 0.02558 0.02593 -3.08720 D65 -0.79019 0.00686 0.00000 0.01745 0.01744 -0.77275 D66 -2.91602 0.00169 0.00000 0.00523 0.00528 -2.91074 D67 1.24027 0.01095 0.00000 0.01715 0.01709 1.25736 D68 1.17442 0.00028 0.00000 0.03151 0.03142 1.20584 D69 -0.95141 -0.00490 0.00000 0.01930 0.01926 -0.93214 D70 -3.07830 0.00436 0.00000 0.03121 0.03106 -3.04724 D71 -2.98282 -0.00779 0.00000 0.01333 0.01335 -2.96947 D72 1.17453 -0.01296 0.00000 0.00111 0.00119 1.17573 D73 -0.95236 -0.00370 0.00000 0.01302 0.01300 -0.93937 D74 -0.14606 -0.00148 0.00000 0.00355 0.00337 -0.14269 D75 2.04620 -0.00145 0.00000 0.00720 0.00713 2.05333 D76 -2.13857 0.00205 0.00000 0.00788 0.00781 -2.13076 D77 -2.24477 -0.00401 0.00000 -0.00035 -0.00047 -2.24523 D78 -0.05251 -0.00398 0.00000 0.00330 0.00329 -0.04922 D79 2.04591 -0.00049 0.00000 0.00398 0.00397 2.04987 D80 1.94337 -0.00531 0.00000 -0.00135 -0.00141 1.94196 D81 -2.14756 -0.00528 0.00000 0.00230 0.00235 -2.14521 D82 -0.04915 -0.00178 0.00000 0.00298 0.00303 -0.04612 D83 -0.13891 0.00965 0.00000 0.01124 0.01125 -0.12766 D84 -3.10681 -0.01267 0.00000 -0.02067 -0.01970 -3.12651 D85 0.07275 -0.00584 0.00000 -0.00491 -0.00516 0.06758 D86 2.73879 0.03852 0.00000 0.05581 0.05390 2.79269 Item Value Threshold Converged? Maximum Force 0.138412 0.000450 NO RMS Force 0.024363 0.000300 NO Maximum Displacement 0.163766 0.001800 NO RMS Displacement 0.036243 0.001200 NO Predicted change in Energy=-6.339829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806008 0.922215 1.387043 2 1 0 -1.216924 0.958933 2.282369 3 6 0 -3.154608 0.948803 1.385190 4 1 0 -3.743811 0.995829 2.278137 5 6 0 -3.349657 3.192492 -0.201397 6 1 0 -3.690242 3.702512 -1.087482 7 6 0 -1.858373 3.210126 -0.093125 8 1 0 -1.388258 3.728593 -0.912716 9 6 0 -1.200415 0.851288 0.132095 10 1 0 -0.130538 0.853496 0.211469 11 6 0 -3.750415 0.957342 0.119073 12 1 0 -4.820123 0.977249 0.205172 13 6 0 -1.714618 -0.333039 -0.685966 14 1 0 -1.256326 -0.325767 -1.657938 15 1 0 -1.459372 -1.244862 -0.178596 16 6 0 -3.256787 -0.235962 -0.829665 17 1 0 -3.518333 -0.133638 -1.865902 18 1 0 -3.704537 -1.125868 -0.428961 19 6 0 -1.565337 3.758801 1.352043 20 6 0 -3.703239 3.676439 1.396011 21 8 0 -0.312895 3.857083 1.593931 22 8 0 -4.897982 3.372432 1.634674 23 8 0 -2.577373 3.911734 2.158226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072370 0.000000 3 C 1.348863 2.135334 0.000000 4 H 2.134139 2.527160 1.070853 0.000000 5 C 3.171774 3.963134 2.754895 3.335982 0.000000 6 H 4.171769 5.000042 3.739508 4.319305 1.077620 7 C 2.725468 3.335011 2.996535 3.752449 1.495314 8 H 3.652281 4.231896 4.015917 4.816448 2.154173 9 C 1.395230 2.153030 2.323494 3.330953 3.195575 10 H 2.047900 2.340935 3.245259 4.164987 4.000511 11 C 2.321573 3.331430 1.399326 2.159417 2.293295 12 H 3.238014 4.159101 2.041370 2.335803 2.689772 13 C 2.425155 3.275348 2.829555 3.830068 3.916316 14 H 3.336392 4.144638 3.806394 4.840132 4.345308 15 H 2.695849 3.312377 3.182989 4.034215 4.823257 16 C 2.891354 3.908142 2.513900 3.378304 3.486781 17 H 3.824727 4.868095 3.445806 4.301116 3.723194 18 H 3.331205 4.229175 2.810308 3.439698 4.338889 19 C 2.846993 2.970886 3.228462 3.638326 2.432628 20 C 3.344446 3.788434 2.782285 2.822315 1.706147 21 O 3.299339 3.112956 4.071486 4.519524 3.589820 22 O 3.952871 4.449121 2.995926 2.719265 2.408494 23 O 3.182286 3.253501 3.116045 3.142842 2.584870 6 7 8 9 10 6 H 0.000000 7 C 2.141713 0.000000 8 H 2.308755 1.077750 0.000000 9 C 3.976944 2.459218 3.066887 0.000000 10 H 4.740850 2.938009 3.333442 1.072820 0.000000 11 C 2.999225 2.949557 3.784732 2.552237 3.622544 12 H 3.220969 3.721114 4.538420 3.622636 4.691222 13 C 4.511095 3.595295 4.081026 1.528482 2.173146 14 H 4.740928 3.913265 4.124390 2.143082 2.480472 15 H 5.502669 4.473637 5.027846 2.134814 2.514171 16 C 3.970633 3.791250 4.383604 2.517094 3.470492 17 H 3.918104 4.132671 4.512494 3.214781 4.094760 18 H 4.873100 4.724612 5.400458 3.239530 4.135396 19 C 3.235687 1.573347 2.271872 3.174126 3.435165 20 C 2.483664 2.416300 3.269874 3.980338 4.704927 21 O 4.315129 2.377648 2.730604 3.458246 3.311494 22 O 2.996284 3.500122 4.351345 4.720795 5.576654 23 O 3.437567 2.465318 3.298214 3.920146 4.373749 11 12 13 14 15 11 C 0.000000 12 H 1.073352 0.000000 13 C 2.541189 3.486423 0.000000 14 H 3.320334 4.227254 1.074622 0.000000 15 H 3.191737 4.047184 1.074242 1.753400 0.000000 16 C 1.602419 2.233111 1.551889 2.167013 2.161590 17 H 2.276890 2.686648 2.164578 2.279658 2.884639 18 H 2.154579 2.463688 2.157407 2.853818 2.262213 19 C 3.760711 4.432378 4.573720 5.083224 5.233615 20 C 3.004378 3.154545 4.936107 5.597468 5.633252 21 O 4.732890 5.526047 4.971909 5.381538 5.521423 22 O 3.073535 2.790419 5.408298 6.146513 6.035842 23 O 3.776586 4.177984 5.181878 5.853604 5.770714 16 17 18 19 20 16 C 0.000000 17 H 1.073622 0.000000 18 H 1.073767 1.756130 0.000000 19 C 4.855820 5.414836 5.622112 0.000000 20 C 4.523255 5.019059 5.137381 2.139939 0.000000 21 O 5.594045 6.178279 6.358076 1.279367 3.400917 22 O 4.667654 5.142955 5.090934 3.366850 1.255703 23 O 5.156789 5.783082 5.774207 1.302895 1.379822 21 22 23 21 O 0.000000 22 O 4.610809 0.000000 23 O 2.334368 2.439299 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785188 -0.715597 -1.151635 2 1 0 0.368491 -1.301442 -1.947327 3 6 0 0.742287 0.632265 -1.122279 4 1 0 0.300054 1.224295 -1.897298 5 6 0 -0.581805 0.779197 1.289077 6 1 0 -0.656884 1.106555 2.313022 7 6 0 -0.623188 -0.711686 1.181740 8 1 0 -0.723084 -1.194754 2.139973 9 6 0 1.407780 -1.325114 -0.061895 10 1 0 1.386733 -2.394503 -0.145001 11 6 0 1.280700 1.222421 0.026607 12 1 0 1.209360 2.291937 -0.029337 13 6 0 2.823127 -0.792667 0.160708 14 1 0 3.249267 -1.255146 1.032104 15 1 0 3.424033 -1.028911 -0.697835 16 6 0 2.776190 0.746827 0.350748 17 1 0 3.134488 1.002033 1.330113 18 1 0 3.393813 1.212595 -0.393954 19 6 0 -1.745307 -1.008627 0.119622 20 6 0 -1.721968 1.130597 0.069453 21 8 0 -1.921236 -2.261627 -0.069646 22 8 0 -1.570887 2.331742 -0.264037 23 8 0 -2.250915 0.003840 -0.525984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2880614 0.7778570 0.5950501 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.7221361263 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000458 0.001665 0.001602 Ang= -0.27 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.389672594 A.U. after 16 cycles NFock= 16 Conv=0.77D-08 -V/T= 2.0034 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 -0.005678379 -0.004880406 0.017667517 2 1 -0.000524202 0.009263617 -0.000402041 3 6 0.005287118 -0.015761718 0.012607125 4 1 0.000662431 0.007909312 -0.001293724 5 6 0.094861814 -0.011723759 0.062126300 6 1 -0.023461137 -0.008859087 0.009088251 7 6 -0.067997311 0.003016700 0.009577536 8 1 0.018373334 -0.011987244 0.008746079 9 6 0.039370054 0.000918466 0.030281864 10 1 0.004833983 0.012182108 -0.011062182 11 6 -0.050490506 -0.002973149 -0.001325586 12 1 -0.004093750 0.007608257 -0.010026248 13 6 -0.013245769 0.029763262 -0.029642306 14 1 0.003124093 -0.004647690 -0.004881456 15 1 0.008225562 -0.000008562 0.005621554 16 6 0.014455334 0.040586152 0.008050015 17 1 -0.007510521 0.005619255 -0.001793700 18 1 -0.008126871 -0.000617767 0.002175321 19 6 0.218847624 -0.041759225 -0.080014958 20 6 -0.144508726 -0.086515095 -0.093219212 21 8 -0.112394579 0.012100154 0.015780781 22 8 0.089224139 0.053688186 0.041734565 23 8 -0.059233733 0.007078235 0.010204504 ------------------------------------------------------------------- Cartesian Forces: Max 0.218847624 RMS 0.046933942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106115953 RMS 0.020228435 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 --- -0.08873 -0.02144 0.00108 0.00303 0.00736 Eigenvalues --- 0.00784 0.01496 0.01692 0.01939 0.02010 Eigenvalues --- 0.02042 0.02360 0.02456 0.02806 0.02877 Eigenvalues --- 0.03234 0.03548 0.04127 0.04270 0.04449 Eigenvalues --- 0.04650 0.04873 0.05113 0.05777 0.06135 Eigenvalues --- 0.06527 0.07050 0.07114 0.07424 0.08217 Eigenvalues --- 0.09079 0.09191 0.10340 0.11342 0.12580 Eigenvalues --- 0.13462 0.13689 0.14102 0.14777 0.18012 Eigenvalues --- 0.19842 0.20542 0.22003 0.23764 0.26524 Eigenvalues --- 0.29033 0.31323 0.33107 0.37707 0.37935 Eigenvalues --- 0.38885 0.39762 0.39796 0.40024 0.40157 Eigenvalues --- 0.40513 0.40630 0.40670 0.40966 0.41712 Eigenvalues --- 0.44935 0.59119 0.66821 Eigenvectors required to have negative eigenvalues: R11 R8 R7 A19 D7 1 0.64135 0.57224 -0.17886 -0.10914 0.10355 D16 R5 R3 A25 D10 1 -0.09901 -0.09765 -0.09504 -0.09286 0.09134 RFO step: Lambda0=1.241454196D-02 Lambda=-1.76989490D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.03157960 RMS(Int)= 0.00101079 Iteration 2 RMS(Cart)= 0.00109131 RMS(Int)= 0.00044248 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00044248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02649 -0.00031 0.00000 -0.00085 -0.00085 2.02564 R2 2.54898 0.02483 0.00000 0.02063 0.02114 2.57012 R3 2.63660 0.02794 0.00000 0.00254 0.00256 2.63917 R4 2.02362 -0.00110 0.00000 0.00009 0.00009 2.02371 R5 2.64434 0.02452 0.00000 -0.01112 -0.01071 2.63364 R6 2.03641 -0.00425 0.00000 -0.00229 -0.00229 2.03412 R7 2.82573 0.00115 0.00000 -0.04210 -0.04241 2.78332 R8 4.33370 -0.04168 0.00000 0.17550 0.17548 4.50918 R9 3.22415 -0.04937 0.00000 -0.09341 -0.09340 3.13075 R10 2.03665 -0.00440 0.00000 -0.00253 -0.00253 2.03412 R11 4.64725 -0.03648 0.00000 -0.07025 -0.07052 4.57673 R12 2.97320 -0.04378 0.00000 -0.03346 -0.03331 2.93989 R13 2.02734 0.00403 0.00000 0.00220 0.00220 2.02954 R14 2.88841 -0.00321 0.00000 0.00473 0.00449 2.89291 R15 2.02834 0.00342 0.00000 0.00062 0.00062 2.02896 R16 3.02813 -0.03190 0.00000 -0.04325 -0.04292 2.98522 R17 2.03074 0.00572 0.00000 0.00293 0.00293 2.03367 R18 2.03002 0.00462 0.00000 0.00210 0.00210 2.03213 R19 2.93265 0.01066 0.00000 0.00547 0.00557 2.93822 R20 2.02885 0.00410 0.00000 0.00229 0.00229 2.03114 R21 2.02913 0.00471 0.00000 0.00314 0.00314 2.03227 R22 2.41765 -0.10612 0.00000 -0.08583 -0.08583 2.33182 R23 2.46211 0.05244 0.00000 0.02356 0.02333 2.48545 R24 2.37293 -0.08996 0.00000 -0.04807 -0.04807 2.32487 R25 2.60749 -0.00649 0.00000 -0.00921 -0.00950 2.59798 A1 2.15279 -0.00024 0.00000 -0.00497 -0.00497 2.14782 A2 2.11095 0.00097 0.00000 0.00191 0.00191 2.11286 A3 2.01942 -0.00076 0.00000 0.00295 0.00284 2.02226 A4 2.15296 -0.00069 0.00000 -0.00480 -0.00496 2.14800 A5 2.01204 0.00180 0.00000 0.00833 0.00863 2.02066 A6 2.11758 -0.00129 0.00000 -0.00385 -0.00403 2.11356 A7 1.94890 -0.00152 0.00000 -0.00235 -0.00249 1.94641 A8 2.11877 -0.00648 0.00000 0.01113 0.01112 2.12989 A9 2.17744 -0.01022 0.00000 -0.00397 -0.00423 2.17321 A10 1.74737 0.01041 0.00000 -0.01728 -0.01724 1.73013 A11 1.70676 0.02543 0.00000 0.02334 0.02330 1.73006 A12 1.68042 -0.00839 0.00000 -0.01157 -0.01106 1.66937 A13 1.96669 0.00830 0.00000 0.01512 0.01536 1.98205 A14 1.83604 0.00485 0.00000 0.03556 0.03528 1.87132 A15 1.83006 0.00983 0.00000 0.01240 0.01288 1.84294 A16 1.99805 -0.00825 0.00000 -0.03655 -0.03661 1.96144 A17 2.03701 -0.00656 0.00000 -0.00490 -0.00602 2.03099 A18 1.77271 -0.00733 0.00000 -0.01729 -0.01790 1.75481 A19 1.48819 0.01131 0.00000 0.01359 0.01383 1.50201 A20 1.94572 0.00539 0.00000 0.00326 0.00354 1.94926 A21 1.95494 -0.00115 0.00000 -0.00032 -0.00083 1.95411 A22 1.84587 0.00280 0.00000 -0.00810 -0.00836 1.83751 A23 2.21954 -0.02926 0.00000 -0.01300 -0.01276 2.20678 A24 1.95701 0.01233 0.00000 0.00697 0.00693 1.96394 A25 1.62881 0.00963 0.00000 -0.02798 -0.02808 1.60073 A26 1.93036 0.00586 0.00000 0.01987 0.01926 1.94962 A27 1.98231 0.00138 0.00000 0.02304 0.02161 2.00392 A28 1.73888 0.00654 0.00000 0.00505 0.00548 1.74435 A29 2.20091 -0.02757 0.00000 -0.04565 -0.04541 2.15550 A30 1.94799 0.00625 0.00000 0.02210 0.02134 1.96933 A31 1.91280 -0.00045 0.00000 -0.00065 -0.00059 1.91221 A32 1.90178 -0.00519 0.00000 -0.00749 -0.00757 1.89420 A33 1.91282 0.00363 0.00000 0.00893 0.00888 1.92170 A34 1.90880 -0.00064 0.00000 -0.00154 -0.00155 1.90725 A35 1.91731 0.00157 0.00000 0.00324 0.00326 1.92058 A36 1.91022 0.00102 0.00000 -0.00260 -0.00260 1.90762 A37 1.87327 0.01435 0.00000 0.00853 0.00910 1.88237 A38 2.01023 -0.00707 0.00000 -0.00629 -0.00659 2.00365 A39 1.84188 -0.00917 0.00000 -0.00548 -0.00554 1.83634 A40 1.91497 -0.00089 0.00000 0.00248 0.00234 1.91731 A41 1.90496 0.00071 0.00000 0.00004 -0.00010 1.90486 A42 1.91515 0.00228 0.00000 0.00077 0.00083 1.91597 A43 1.96361 0.07092 0.00000 0.07041 0.07046 2.03406 A44 2.05400 -0.04133 0.00000 -0.04259 -0.04276 2.01124 A45 2.25804 -0.02812 0.00000 -0.02563 -0.02570 2.23233 A46 1.88226 0.08922 0.00000 0.08807 0.08854 1.97080 A47 1.97846 -0.02912 0.00000 -0.01166 -0.01187 1.96659 A48 2.36404 -0.05516 0.00000 -0.06334 -0.06433 2.29971 A49 1.84624 0.03629 0.00000 0.02088 0.02037 1.86661 D1 -0.01438 0.00085 0.00000 0.01513 0.01505 0.00067 D2 3.09016 -0.00485 0.00000 0.00539 0.00534 3.09550 D3 3.13425 0.00489 0.00000 0.03180 0.03149 -3.11745 D4 -0.04439 -0.00080 0.00000 0.02207 0.02178 -0.02262 D5 -1.84693 -0.00761 0.00000 0.02640 0.02649 -1.82044 D6 -0.01280 -0.00013 0.00000 0.02299 0.02298 0.01018 D7 2.19615 0.01973 0.00000 0.03465 0.03445 2.23060 D8 1.28781 -0.01156 0.00000 0.01013 0.01038 1.29818 D9 3.12194 -0.00408 0.00000 0.00672 0.00687 3.12881 D10 -0.95230 0.01578 0.00000 0.01838 0.01834 -0.93396 D11 -1.36996 0.01547 0.00000 0.02453 0.02449 -1.34548 D12 3.14019 0.00382 0.00000 0.02745 0.02754 -3.11546 D13 0.93416 -0.01048 0.00000 -0.03676 -0.03725 0.89691 D14 1.73539 0.00992 0.00000 0.01498 0.01496 1.75035 D15 -0.03763 -0.00174 0.00000 0.01790 0.01800 -0.01963 D16 -2.24367 -0.01604 0.00000 -0.04631 -0.04678 -2.29045 D17 0.00295 -0.00111 0.00000 -0.01189 -0.01183 -0.00889 D18 -2.18525 0.00058 0.00000 -0.00068 -0.00103 -2.18628 D19 2.23599 0.00330 0.00000 0.00103 0.00072 2.23671 D20 2.26861 -0.00290 0.00000 -0.01120 -0.01109 2.25751 D21 0.08041 -0.00122 0.00000 0.00001 -0.00029 0.08012 D22 -1.78153 0.00151 0.00000 0.00172 0.00146 -1.78007 D23 -2.30678 -0.00478 0.00000 -0.02126 -0.02100 -2.32777 D24 1.78821 -0.00309 0.00000 -0.01006 -0.01019 1.77802 D25 -0.07373 -0.00037 0.00000 -0.00835 -0.00844 -0.08217 D26 -3.09541 0.00188 0.00000 -0.01388 -0.01359 -3.10900 D27 -1.14845 0.01069 0.00000 0.00134 0.00100 -1.14745 D28 1.04860 0.00606 0.00000 0.00470 0.00398 1.05258 D29 1.03675 -0.00096 0.00000 -0.00298 -0.00241 1.03434 D30 2.98371 0.00786 0.00000 0.01225 0.01218 2.99589 D31 -1.10242 0.00323 0.00000 0.01561 0.01516 -1.08726 D32 -0.69287 -0.02682 0.00000 -0.02220 -0.02183 -0.71470 D33 1.25409 -0.01801 0.00000 -0.00698 -0.00724 1.24686 D34 -2.83204 -0.02264 0.00000 -0.00361 -0.00426 -2.83630 D35 1.30614 -0.01340 0.00000 -0.01281 -0.01386 1.29229 D36 -2.13820 -0.01245 0.00000 0.00628 0.00656 -2.13165 D37 -2.82573 0.00159 0.00000 0.00299 0.00168 -2.82405 D38 0.01310 0.00253 0.00000 0.02208 0.02209 0.03520 D39 -1.06029 0.01438 0.00000 -0.01323 -0.01467 -1.07496 D40 1.77855 0.01532 0.00000 0.00586 0.00575 1.78430 D41 -1.20332 0.00712 0.00000 0.00749 0.00759 -1.19572 D42 -3.14071 -0.00159 0.00000 0.00059 0.00042 -3.14029 D43 0.78900 0.00733 0.00000 0.01462 0.01415 0.80315 D44 2.91135 -0.00173 0.00000 -0.01455 -0.01372 2.89764 D45 0.97396 -0.01045 0.00000 -0.02145 -0.02088 0.95307 D46 -1.37951 -0.00152 0.00000 -0.00741 -0.00716 -1.38667 D47 0.70037 0.01664 0.00000 0.02575 0.02580 0.72616 D48 -1.23703 0.00793 0.00000 0.01885 0.01863 -1.21840 D49 2.69269 0.01685 0.00000 0.03289 0.03235 2.72504 D50 -3.12131 -0.00085 0.00000 0.00141 0.00151 -3.11980 D51 0.13960 -0.01065 0.00000 -0.01418 -0.01384 0.12576 D52 -0.93166 0.01349 0.00000 0.02789 0.02811 -0.90355 D53 2.32925 0.00368 0.00000 0.01230 0.01276 2.34201 D54 1.25358 -0.00655 0.00000 -0.03475 -0.03414 1.21943 D55 -1.76870 -0.01636 0.00000 -0.05033 -0.04949 -1.81818 D56 3.09846 -0.00601 0.00000 -0.01091 -0.01093 3.08753 D57 -1.09665 -0.01020 0.00000 -0.01770 -0.01771 -1.11436 D58 0.99317 -0.00993 0.00000 -0.02007 -0.02019 0.97298 D59 1.33160 -0.00411 0.00000 -0.02201 -0.02197 1.30964 D60 -2.86351 -0.00830 0.00000 -0.02880 -0.02874 -2.89225 D61 -0.77369 -0.00803 0.00000 -0.03117 -0.03123 -0.80491 D62 -0.98191 0.01016 0.00000 -0.00122 -0.00124 -0.98316 D63 1.10616 0.00597 0.00000 -0.00802 -0.00802 1.09814 D64 -3.08720 0.00624 0.00000 -0.01038 -0.01051 -3.09771 D65 -0.77275 0.00737 0.00000 0.02783 0.02821 -0.74453 D66 -2.91074 0.00239 0.00000 0.02238 0.02275 -2.88799 D67 1.25736 0.01040 0.00000 0.02918 0.02960 1.28695 D68 1.20584 0.00108 0.00000 -0.02669 -0.02668 1.17917 D69 -0.93214 -0.00390 0.00000 -0.03214 -0.03214 -0.96429 D70 -3.04724 0.00411 0.00000 -0.02534 -0.02529 -3.07253 D71 -2.96947 -0.00684 0.00000 -0.03587 -0.03621 -3.00568 D72 1.17573 -0.01181 0.00000 -0.04131 -0.04168 1.13405 D73 -0.93937 -0.00380 0.00000 -0.03452 -0.03483 -0.97419 D74 -0.14269 -0.00123 0.00000 -0.00691 -0.00666 -0.14935 D75 2.05333 -0.00100 0.00000 -0.00743 -0.00723 2.04610 D76 -2.13076 0.00170 0.00000 -0.00494 -0.00485 -2.13561 D77 -2.24523 -0.00394 0.00000 -0.01374 -0.01366 -2.25889 D78 -0.04922 -0.00371 0.00000 -0.01426 -0.01422 -0.06344 D79 2.04987 -0.00101 0.00000 -0.01178 -0.01184 2.03803 D80 1.94196 -0.00476 0.00000 -0.01223 -0.01214 1.92981 D81 -2.14521 -0.00453 0.00000 -0.01275 -0.01271 -2.15792 D82 -0.04612 -0.00183 0.00000 -0.01027 -0.01033 -0.05645 D83 -0.12766 0.00958 0.00000 0.02781 0.02753 -0.10013 D84 -3.12651 -0.00972 0.00000 0.00191 0.00273 -3.12378 D85 0.06758 -0.00647 0.00000 -0.02848 -0.02872 0.03886 D86 2.79269 0.03236 0.00000 0.03957 0.03656 2.82925 Item Value Threshold Converged? Maximum Force 0.106116 0.000450 NO RMS Force 0.020228 0.000300 NO Maximum Displacement 0.140736 0.001800 NO RMS Displacement 0.031733 0.001200 NO Predicted change in Energy=-4.974083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809517 0.925690 1.394324 2 1 0 -1.222916 0.986325 2.289441 3 6 0 -3.169558 0.922433 1.397328 4 1 0 -3.752095 0.980807 2.294031 5 6 0 -3.335809 3.215537 -0.199272 6 1 0 -3.659626 3.733526 -1.085549 7 6 0 -1.866911 3.191308 -0.093893 8 1 0 -1.368606 3.680655 -0.912973 9 6 0 -1.202858 0.873744 0.137455 10 1 0 -0.131678 0.892383 0.212769 11 6 0 -3.778295 0.896021 0.143921 12 1 0 -4.848855 0.921035 0.221816 13 6 0 -1.711771 -0.305457 -0.695629 14 1 0 -1.261308 -0.277445 -1.672587 15 1 0 -1.431982 -1.218791 -0.201741 16 6 0 -3.260277 -0.242530 -0.820880 17 1 0 -3.538467 -0.120928 -1.851943 18 1 0 -3.682549 -1.153214 -0.435018 19 6 0 -1.541025 3.724388 1.330849 20 6 0 -3.702527 3.682079 1.347525 21 8 0 -0.346345 3.811387 1.627145 22 8 0 -4.870380 3.446907 1.654726 23 8 0 -2.582814 3.910374 2.111841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071920 0.000000 3 C 1.360048 2.142279 0.000000 4 H 2.141523 2.529189 1.070903 0.000000 5 C 3.180018 3.953150 2.799124 3.374000 0.000000 6 H 4.178112 4.987507 3.782471 4.359768 1.076409 7 C 2.711293 3.310130 3.011382 3.760640 1.472872 8 H 3.620477 4.187612 4.023519 4.822351 2.143733 9 C 1.396586 2.155022 2.336142 3.340792 3.185414 10 H 2.052395 2.347806 3.260797 4.176947 3.979105 11 C 2.332482 3.337869 1.393660 2.151941 2.386154 12 H 3.257663 4.174538 2.049846 2.345321 2.780533 13 C 2.427586 3.289121 2.830782 3.841284 3.909126 14 H 3.339762 4.158877 3.808609 4.849874 4.321473 15 H 2.699769 3.333501 3.187638 4.055864 4.825747 16 C 2.894230 3.915995 2.507153 3.382470 3.514303 17 H 3.823993 4.872253 3.432559 4.295178 3.728859 18 H 3.343139 4.248540 2.815842 3.465053 4.388825 19 C 2.812265 2.918404 3.241526 3.652915 2.412768 20 C 3.344153 3.781900 2.811082 2.862726 1.656722 21 O 3.243814 3.031170 4.045912 4.478399 3.553552 22 O 3.974069 4.445371 3.054835 2.782251 2.417799 23 O 3.165621 3.229694 3.127712 3.159552 2.528052 6 7 8 9 10 6 H 0.000000 7 C 2.119247 0.000000 8 H 2.298119 1.076411 0.000000 9 C 3.963560 2.421899 3.001603 0.000000 10 H 4.712128 2.896573 3.251422 1.073986 0.000000 11 C 3.094692 2.996379 3.831164 2.575542 3.647269 12 H 3.321683 3.761090 4.584254 3.647280 4.717273 13 C 4.501062 3.551551 4.006755 1.530861 2.180986 14 H 4.710036 3.858922 4.031759 2.145904 2.489805 15 H 5.501724 4.432806 4.951206 2.132195 2.513894 16 C 4.004816 3.776403 4.356407 2.529317 3.484909 17 H 3.931776 4.105575 4.476829 3.225236 4.110480 18 H 4.929903 4.720993 5.380433 3.253483 4.148829 19 C 3.213648 1.555721 2.250862 3.108813 3.355089 20 C 2.433996 2.384959 3.249160 3.949603 4.671300 21 O 4.282827 2.378780 2.741224 3.403313 3.250713 22 O 3.009515 3.484799 4.348579 4.730116 5.573162 23 O 3.378476 2.427928 3.267503 3.876029 4.326987 11 12 13 14 15 11 C 0.000000 12 H 1.073682 0.000000 13 C 2.533557 3.491029 0.000000 14 H 3.318425 4.230321 1.076174 0.000000 15 H 3.177593 4.053798 1.075355 1.754609 0.000000 16 C 1.579709 2.228156 1.554837 2.173132 2.163118 17 H 2.252815 2.665198 2.169777 2.289567 2.892361 18 H 2.131595 2.468645 2.161151 2.856738 2.263575 19 C 3.796556 4.475543 4.513914 5.011341 5.176461 20 C 3.035873 3.194472 4.902859 5.546031 5.619086 21 O 4.741055 5.531879 4.920170 5.333287 5.461331 22 O 3.159462 2.904087 5.438861 6.161754 6.085868 23 O 3.793179 4.200391 5.139438 5.797077 5.743292 16 17 18 19 20 16 C 0.000000 17 H 1.074834 0.000000 18 H 1.075429 1.758991 0.000000 19 C 4.829307 5.376467 5.612077 0.000000 20 C 4.505565 4.972562 5.153437 2.161980 0.000000 21 O 5.560402 6.144657 6.326930 1.233945 3.370292 22 O 4.725780 5.176887 5.190287 3.356560 1.230268 23 O 5.128978 5.733782 5.773719 1.315243 1.374793 21 22 23 21 O 0.000000 22 O 4.538777 0.000000 23 O 2.290529 2.378385 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785965 -0.713927 -1.150683 2 1 0 0.354341 -1.303816 -1.934739 3 6 0 0.758926 0.645838 -1.144472 4 1 0 0.304008 1.224840 -1.922057 5 6 0 -0.614185 0.764671 1.291825 6 1 0 -0.701728 1.078929 2.317610 7 6 0 -0.607261 -0.703563 1.175242 8 1 0 -0.680927 -1.210740 2.121818 9 6 0 1.392288 -1.316350 -0.046187 10 1 0 1.365321 -2.387852 -0.114032 11 6 0 1.315145 1.257929 -0.022753 12 1 0 1.236178 2.327482 -0.073877 13 6 0 2.805460 -0.779351 0.194878 14 1 0 3.214747 -1.228050 1.083305 15 1 0 3.418654 -1.039869 -0.649225 16 6 0 2.770668 0.767656 0.346791 17 1 0 3.103889 1.045467 1.330180 18 1 0 3.413676 1.209215 -0.393557 19 6 0 -1.700063 -1.044562 0.121786 20 6 0 -1.714786 1.117301 0.104789 21 8 0 -1.882098 -2.241571 -0.116237 22 8 0 -1.661346 2.289386 -0.265239 23 8 0 -2.229194 -0.008997 -0.492615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2977486 0.7801601 0.5988687 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.4811651630 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000053 0.000683 -0.004905 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.436988357 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0030 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 -0.004715161 -0.005542069 0.009271141 2 1 -0.000859208 0.009931999 -0.000281705 3 6 0.004392708 -0.013509829 0.006244356 4 1 0.000621622 0.008671426 -0.001148548 5 6 0.089330243 -0.003626395 0.057279810 6 1 -0.024645312 -0.010780796 0.006935616 7 6 -0.061396239 0.009240295 0.004883869 8 1 0.017279785 -0.014134904 0.006499611 9 6 0.033565567 -0.003014025 0.035842576 10 1 0.003690115 0.011215654 -0.010722996 11 6 -0.043216403 -0.009865786 0.007888258 12 1 -0.003183878 0.007955752 -0.009779361 13 6 -0.012260957 0.028520526 -0.028256606 14 1 0.002107199 -0.004427009 -0.004101813 15 1 0.007531602 0.000379956 0.004444388 16 6 0.014249041 0.037095533 0.005510108 17 1 -0.006873963 0.004331878 -0.001152732 18 1 -0.006795364 -0.001048720 0.000740750 19 6 0.152085050 -0.042748545 -0.065599535 20 6 -0.114796546 -0.072786737 -0.077415391 21 8 -0.062047446 0.014519678 0.015210520 22 8 0.062409268 0.041747151 0.030322939 23 8 -0.046471721 0.007874967 0.007384742 ------------------------------------------------------------------- Cartesian Forces: Max 0.152085050 RMS 0.036584613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072688056 RMS 0.015634610 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10790 -0.01480 -0.00039 0.00132 0.00308 Eigenvalues --- 0.00773 0.01305 0.01658 0.01774 0.01932 Eigenvalues --- 0.02001 0.02355 0.02439 0.02794 0.02863 Eigenvalues --- 0.03180 0.03785 0.04172 0.04218 0.04368 Eigenvalues --- 0.04656 0.04853 0.05131 0.05792 0.06163 Eigenvalues --- 0.06476 0.06998 0.07136 0.07428 0.08210 Eigenvalues --- 0.08997 0.09189 0.10347 0.11328 0.12600 Eigenvalues --- 0.13620 0.13754 0.14096 0.14725 0.18101 Eigenvalues --- 0.20230 0.21458 0.22197 0.24514 0.26514 Eigenvalues --- 0.29032 0.32268 0.36327 0.37746 0.37939 Eigenvalues --- 0.39753 0.39794 0.40001 0.40132 0.40487 Eigenvalues --- 0.40574 0.40670 0.40960 0.41097 0.41754 Eigenvalues --- 0.45636 0.59114 0.66910 Eigenvectors required to have negative eigenvalues: R11 R8 R7 R22 R9 1 0.57676 0.55114 -0.19636 0.14388 -0.13571 D7 D16 D35 D52 D10 1 0.12458 -0.12300 -0.11706 0.10566 0.10374 RFO step: Lambda0=7.809142471D-05 Lambda=-1.38173614D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.04582472 RMS(Int)= 0.00141273 Iteration 2 RMS(Cart)= 0.00214596 RMS(Int)= 0.00039126 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00039126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02564 -0.00014 0.00000 0.00057 0.00057 2.02620 R2 2.57012 0.02179 0.00000 0.00712 0.00707 2.57719 R3 2.63917 0.01952 0.00000 0.00215 0.00210 2.64127 R4 2.02371 -0.00083 0.00000 -0.00074 -0.00074 2.02297 R5 2.63364 0.01674 0.00000 0.01581 0.01580 2.64944 R6 2.03412 -0.00348 0.00000 -0.00438 -0.00438 2.02974 R7 2.78332 -0.00218 0.00000 -0.02288 -0.02268 2.76064 R8 4.50918 -0.03392 0.00000 -0.21174 -0.21199 4.29719 R9 3.13075 -0.04396 0.00000 -0.08961 -0.08966 3.04109 R10 2.03412 -0.00337 0.00000 -0.00278 -0.00278 2.03134 R11 4.57673 -0.03116 0.00000 0.06980 0.07003 4.64676 R12 2.93989 -0.03426 0.00000 -0.04666 -0.04648 2.89341 R13 2.02954 0.00312 0.00000 0.00021 0.00021 2.02975 R14 2.89291 -0.00299 0.00000 -0.01282 -0.01249 2.88042 R15 2.02896 0.00265 0.00000 0.00196 0.00196 2.03093 R16 2.98522 -0.02580 0.00000 -0.01928 -0.01956 2.96566 R17 2.03367 0.00449 0.00000 0.00256 0.00256 2.03624 R18 2.03213 0.00368 0.00000 0.00288 0.00288 2.03500 R19 2.93822 0.00807 0.00000 0.00275 0.00286 2.94108 R20 2.03114 0.00338 0.00000 0.00237 0.00237 2.03351 R21 2.03227 0.00382 0.00000 0.00240 0.00240 2.03466 R22 2.33182 -0.05540 0.00000 -0.00481 -0.00481 2.32701 R23 2.48545 0.04366 0.00000 0.02496 0.02480 2.51024 R24 2.32487 -0.05965 0.00000 -0.01977 -0.01977 2.30509 R25 2.59798 -0.00254 0.00000 -0.01386 -0.01416 2.58382 A1 2.14782 -0.00084 0.00000 -0.00392 -0.00380 2.14402 A2 2.11286 0.00062 0.00000 -0.00257 -0.00246 2.11041 A3 2.02226 0.00014 0.00000 0.00646 0.00622 2.02848 A4 2.14800 -0.00093 0.00000 -0.00425 -0.00420 2.14380 A5 2.02066 0.00173 0.00000 0.00329 0.00305 2.02371 A6 2.11356 -0.00102 0.00000 0.00028 0.00036 2.11391 A7 1.94641 -0.00046 0.00000 0.01796 0.01854 1.96495 A8 2.12989 -0.00688 0.00000 -0.04952 -0.05012 2.07977 A9 2.17321 -0.00882 0.00000 -0.00956 -0.01172 2.16149 A10 1.73013 0.00935 0.00000 0.04632 0.04632 1.77645 A11 1.73006 0.02262 0.00000 0.02906 0.02947 1.75953 A12 1.66937 -0.00762 0.00000 -0.01230 -0.01388 1.65549 A13 1.98205 0.00793 0.00000 0.01948 0.01934 2.00139 A14 1.87132 0.00413 0.00000 -0.02833 -0.02850 1.84283 A15 1.84294 0.00919 0.00000 0.00253 0.00256 1.84550 A16 1.96144 -0.00835 0.00000 -0.00051 -0.00033 1.96110 A17 2.03099 -0.00584 0.00000 0.00187 0.00158 2.03257 A18 1.75481 -0.00740 0.00000 0.00019 0.00038 1.75519 A19 1.50201 0.00924 0.00000 -0.00053 -0.00063 1.50138 A20 1.94926 0.00543 0.00000 0.01764 0.01714 1.96641 A21 1.95411 0.00007 0.00000 0.01650 0.01602 1.97013 A22 1.83751 0.00213 0.00000 0.01354 0.01348 1.85099 A23 2.20678 -0.02622 0.00000 -0.06798 -0.06780 2.13898 A24 1.96394 0.01047 0.00000 0.02145 0.02046 1.98440 A25 1.60073 0.00757 0.00000 0.04039 0.04070 1.64143 A26 1.94962 0.00555 0.00000 0.00098 0.00080 1.95042 A27 2.00392 0.00162 0.00000 -0.00513 -0.00488 1.99904 A28 1.74435 0.00557 0.00000 0.00077 0.00070 1.74505 A29 2.15550 -0.02517 0.00000 -0.02951 -0.03008 2.12542 A30 1.96933 0.00544 0.00000 -0.00135 -0.00143 1.96790 A31 1.91221 -0.00010 0.00000 0.00315 0.00311 1.91532 A32 1.89420 -0.00465 0.00000 -0.00507 -0.00516 1.88904 A33 1.92170 0.00331 0.00000 0.00004 0.00025 1.92194 A34 1.90725 -0.00070 0.00000 -0.00165 -0.00162 1.90563 A35 1.92058 0.00150 0.00000 0.00353 0.00331 1.92389 A36 1.90762 0.00053 0.00000 -0.00014 -0.00006 1.90757 A37 1.88237 0.01230 0.00000 0.01704 0.01667 1.89904 A38 2.00365 -0.00622 0.00000 -0.00932 -0.00933 1.99432 A39 1.83634 -0.00739 0.00000 -0.00636 -0.00625 1.83008 A40 1.91731 -0.00026 0.00000 0.00464 0.00471 1.92202 A41 1.90486 0.00018 0.00000 -0.00459 -0.00437 1.90049 A42 1.91597 0.00148 0.00000 -0.00166 -0.00178 1.91420 A43 2.03406 0.05765 0.00000 0.05545 0.05533 2.08940 A44 2.01124 -0.03510 0.00000 -0.03306 -0.03302 1.97822 A45 2.23233 -0.02143 0.00000 -0.01991 -0.02013 2.21221 A46 1.97080 0.07269 0.00000 0.06437 0.06451 2.03531 A47 1.96659 -0.02477 0.00000 -0.01922 -0.01949 1.94711 A48 2.29971 -0.04366 0.00000 -0.03453 -0.03504 2.26467 A49 1.86661 0.02886 0.00000 0.02225 0.02195 1.88856 D1 0.00067 0.00058 0.00000 -0.01420 -0.01405 -0.01338 D2 3.09550 -0.00483 0.00000 -0.03069 -0.03047 3.06503 D3 -3.11745 0.00460 0.00000 -0.01257 -0.01231 -3.12975 D4 -0.02262 -0.00081 0.00000 -0.02907 -0.02872 -0.05134 D5 -1.82044 -0.00595 0.00000 -0.03044 -0.03040 -1.85084 D6 0.01018 0.00016 0.00000 -0.01547 -0.01541 -0.00522 D7 2.23060 0.01870 0.00000 0.04096 0.04123 2.27183 D8 1.29818 -0.00990 0.00000 -0.03206 -0.03213 1.26605 D9 3.12881 -0.00380 0.00000 -0.01708 -0.01714 3.11167 D10 -0.93396 0.01475 0.00000 0.03934 0.03950 -0.89446 D11 -1.34548 0.01336 0.00000 0.00820 0.00850 -1.33698 D12 -3.11546 0.00359 0.00000 -0.00939 -0.00938 -3.12484 D13 0.89691 -0.01088 0.00000 -0.00371 -0.00368 0.89323 D14 1.75035 0.00807 0.00000 -0.00807 -0.00775 1.74260 D15 -0.01963 -0.00170 0.00000 -0.02567 -0.02563 -0.04526 D16 -2.29045 -0.01617 0.00000 -0.01998 -0.01993 -2.31038 D17 -0.00889 -0.00110 0.00000 0.00675 0.00644 -0.00245 D18 -2.18628 0.00116 0.00000 0.01530 0.01526 -2.17102 D19 2.23671 0.00409 0.00000 0.02492 0.02463 2.26134 D20 2.25751 -0.00357 0.00000 -0.01311 -0.01292 2.24460 D21 0.08012 -0.00130 0.00000 -0.00457 -0.00410 0.07602 D22 -1.78007 0.00163 0.00000 0.00506 0.00527 -1.77480 D23 -2.32777 -0.00558 0.00000 -0.01201 -0.01185 -2.33962 D24 1.77802 -0.00331 0.00000 -0.00347 -0.00303 1.77499 D25 -0.08217 -0.00038 0.00000 0.00616 0.00634 -0.07583 D26 -3.10900 0.00202 0.00000 0.02435 0.02315 -3.08585 D27 -1.14745 0.00980 0.00000 0.03358 0.03267 -1.11478 D28 1.05258 0.00505 0.00000 0.01181 0.01116 1.06374 D29 1.03434 -0.00121 0.00000 -0.00924 -0.00901 1.02533 D30 2.99589 0.00657 0.00000 -0.00001 0.00050 2.99639 D31 -1.08726 0.00182 0.00000 -0.02178 -0.02101 -1.10827 D32 -0.71470 -0.02414 0.00000 -0.04268 -0.04240 -0.75710 D33 1.24686 -0.01636 0.00000 -0.03345 -0.03289 1.21397 D34 -2.83630 -0.02111 0.00000 -0.05521 -0.05440 -2.89069 D35 1.29229 -0.01636 0.00000 -0.07347 -0.07409 1.21819 D36 -2.13165 -0.01219 0.00000 -0.04872 -0.04884 -2.18049 D37 -2.82405 -0.00157 0.00000 -0.02766 -0.02812 -2.85218 D38 0.03520 0.00260 0.00000 -0.00291 -0.00287 0.03233 D39 -1.07496 0.00952 0.00000 0.02117 0.02038 -1.05458 D40 1.78430 0.01370 0.00000 0.04592 0.04563 1.82993 D41 -1.19572 0.00660 0.00000 0.01441 0.01417 -1.18156 D42 -3.14029 -0.00156 0.00000 -0.00419 -0.00399 3.13891 D43 0.80315 0.00705 0.00000 0.01720 0.01734 0.82049 D44 2.89764 -0.00087 0.00000 0.01051 0.01035 2.90799 D45 0.95307 -0.00904 0.00000 -0.00809 -0.00781 0.94526 D46 -1.38667 -0.00043 0.00000 0.01330 0.01352 -1.37315 D47 0.72616 0.01498 0.00000 0.00842 0.00840 0.73456 D48 -1.21840 0.00681 0.00000 -0.01018 -0.00976 -1.22816 D49 2.72504 0.01543 0.00000 0.01121 0.01157 2.73661 D50 -3.11980 -0.00002 0.00000 0.00594 0.00627 -3.11353 D51 0.12576 -0.00893 0.00000 -0.01577 -0.01549 0.11028 D52 -0.90355 0.01394 0.00000 0.03530 0.03552 -0.86804 D53 2.34201 0.00503 0.00000 0.01358 0.01376 2.35577 D54 1.21943 -0.00458 0.00000 0.03578 0.03619 1.25563 D55 -1.81818 -0.01349 0.00000 0.01406 0.01444 -1.80375 D56 3.08753 -0.00641 0.00000 -0.01907 -0.01938 3.06815 D57 -1.11436 -0.01008 0.00000 -0.02225 -0.02260 -1.13696 D58 0.97298 -0.01032 0.00000 -0.02550 -0.02566 0.94732 D59 1.30964 -0.00422 0.00000 0.00637 0.00663 1.31627 D60 -2.89225 -0.00789 0.00000 0.00319 0.00341 -2.88884 D61 -0.80491 -0.00813 0.00000 -0.00006 0.00035 -0.80457 D62 -0.98316 0.00951 0.00000 0.03578 0.03606 -0.94710 D63 1.09814 0.00585 0.00000 0.03260 0.03284 1.13098 D64 -3.09771 0.00561 0.00000 0.02935 0.02978 -3.06793 D65 -0.74453 0.00800 0.00000 0.01284 0.01271 -0.73183 D66 -2.88799 0.00326 0.00000 0.00028 0.00035 -2.88763 D67 1.28695 0.01026 0.00000 0.01232 0.01227 1.29922 D68 1.17917 0.00154 0.00000 0.04346 0.04319 1.22235 D69 -0.96429 -0.00320 0.00000 0.03090 0.03083 -0.93345 D70 -3.07253 0.00379 0.00000 0.04294 0.04275 -3.02978 D71 -3.00568 -0.00666 0.00000 0.01748 0.01740 -2.98828 D72 1.13405 -0.01140 0.00000 0.00491 0.00504 1.13910 D73 -0.97419 -0.00440 0.00000 0.01696 0.01696 -0.95724 D74 -0.14935 -0.00080 0.00000 0.00480 0.00479 -0.14456 D75 2.04610 -0.00041 0.00000 0.00774 0.00770 2.05380 D76 -2.13561 0.00137 0.00000 0.00569 0.00568 -2.12993 D77 -2.25889 -0.00377 0.00000 -0.00143 -0.00139 -2.26028 D78 -0.06344 -0.00338 0.00000 0.00151 0.00151 -0.06193 D79 2.03803 -0.00160 0.00000 -0.00053 -0.00051 2.03753 D80 1.92981 -0.00416 0.00000 -0.00148 -0.00141 1.92840 D81 -2.15792 -0.00378 0.00000 0.00146 0.00150 -2.15642 D82 -0.05645 -0.00200 0.00000 -0.00058 -0.00052 -0.05697 D83 -0.10013 0.00889 0.00000 0.01175 0.01166 -0.08847 D84 -3.12378 -0.00662 0.00000 -0.01803 -0.01715 -3.14093 D85 0.03886 -0.00651 0.00000 -0.00462 -0.00469 0.03417 D86 2.82925 0.02431 0.00000 0.04791 0.04634 2.87558 Item Value Threshold Converged? Maximum Force 0.072688 0.000450 NO RMS Force 0.015635 0.000300 NO Maximum Displacement 0.218343 0.001800 NO RMS Displacement 0.046932 0.001200 NO Predicted change in Energy=-4.233724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.786278 0.900540 1.426083 2 1 0 -1.203825 0.951714 2.324854 3 6 0 -3.149831 0.925856 1.425921 4 1 0 -3.729297 0.986497 2.323994 5 6 0 -3.319582 3.148509 -0.191993 6 1 0 -3.686475 3.617984 -1.085668 7 6 0 -1.861864 3.177915 -0.100726 8 1 0 -1.369996 3.655445 -0.928692 9 6 0 -1.169643 0.834391 0.173506 10 1 0 -0.097599 0.847016 0.238715 11 6 0 -3.762902 0.946960 0.165222 12 1 0 -4.834137 0.982969 0.243854 13 6 0 -1.717187 -0.289923 -0.697965 14 1 0 -1.261448 -0.249103 -1.673519 15 1 0 -1.470687 -1.228568 -0.231222 16 6 0 -3.263815 -0.167197 -0.820907 17 1 0 -3.541934 -0.005797 -1.847826 18 1 0 -3.715280 -1.076255 -0.461642 19 6 0 -1.543945 3.729336 1.291829 20 6 0 -3.724599 3.611940 1.294938 21 8 0 -0.371323 3.890895 1.631245 22 8 0 -4.873490 3.393276 1.641574 23 8 0 -2.621032 3.891832 2.052112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072221 0.000000 3 C 1.363788 2.143755 0.000000 4 H 2.142185 2.525711 1.070511 0.000000 5 C 3.165842 3.954346 2.754386 3.342507 0.000000 6 H 4.159825 4.990411 3.720701 4.307244 1.074091 7 C 2.742863 3.357443 3.010195 3.764158 1.460868 8 H 3.647980 4.233596 4.020282 4.823852 2.144900 9 C 1.397700 2.154816 2.344793 3.346575 3.179776 10 H 2.065029 2.363615 3.275942 4.190117 3.982908 11 C 2.344988 3.348568 1.402021 2.159396 2.273973 12 H 3.270154 4.184579 2.058502 2.355349 2.678320 13 C 2.435890 3.307966 2.835750 3.848386 3.827074 14 H 3.347336 4.175197 3.814845 4.857684 4.239646 15 H 2.716498 3.370218 3.194869 4.066566 4.751710 16 C 2.893466 3.923179 2.501199 3.382024 3.375285 17 H 3.823907 4.877996 3.426243 4.292300 3.569435 18 H 3.345486 4.264343 2.809106 3.466254 4.251813 19 C 2.842329 2.982953 3.233628 3.655721 2.385787 20 C 3.335562 3.806813 2.750011 2.819917 1.609277 21 O 3.314575 3.132561 4.068626 4.493486 3.545077 22 O 3.973795 4.460329 3.017560 2.750902 2.415887 23 O 3.168051 3.275233 3.077134 3.121400 2.465058 6 7 8 9 10 6 H 0.000000 7 C 2.119664 0.000000 8 H 2.322093 1.074940 0.000000 9 C 3.958328 2.458959 3.035347 0.000000 10 H 4.723588 2.942947 3.296833 1.074099 0.000000 11 C 2.950413 2.943099 3.776048 2.595715 3.667402 12 H 3.166711 3.710920 4.529598 3.668180 4.738491 13 C 4.393194 3.521864 3.967330 1.524254 2.189308 14 H 4.602248 3.818197 3.976436 2.143336 2.492521 15 H 5.397116 4.425736 4.934591 2.123730 2.532639 16 C 3.817897 3.697824 4.267407 2.525390 3.489463 17 H 3.705883 4.001377 4.355091 3.227920 4.116357 18 H 4.735623 4.654393 5.301649 3.245651 4.156572 19 C 3.202394 1.531127 2.228549 3.125933 3.392452 20 C 2.380919 2.367707 3.238916 3.937028 4.681404 21 O 4.294919 2.393696 2.757909 3.479157 3.358461 22 O 2.982842 3.485955 4.353099 4.735146 5.591117 23 O 3.325030 2.391804 3.241321 3.870870 4.350520 11 12 13 14 15 11 C 0.000000 12 H 1.074720 0.000000 13 C 2.541638 3.496091 0.000000 14 H 3.326982 4.237738 1.077529 0.000000 15 H 3.185018 4.053318 1.076878 1.755948 0.000000 16 C 1.569358 2.218673 1.556353 2.177872 2.165535 17 H 2.238066 2.650013 2.175457 2.300043 2.898042 18 H 2.118638 2.447441 2.160218 2.859041 2.261524 19 C 3.732912 4.412046 4.488178 4.970017 5.187086 20 C 2.894796 3.040944 4.819326 5.457701 5.553359 21 O 4.724276 5.504325 4.971500 5.371533 5.557543 22 O 3.065531 2.786530 5.385318 6.107668 6.037208 23 O 3.679197 4.077881 5.085955 5.733771 5.723233 16 17 18 19 20 16 C 0.000000 17 H 1.076087 0.000000 18 H 1.076698 1.759953 0.000000 19 C 4.754427 5.272629 5.557253 0.000000 20 C 4.355571 4.795660 5.006479 2.183814 0.000000 21 O 5.554068 6.110722 6.343091 1.231400 3.381624 22 O 4.618640 5.050015 5.073626 3.364689 1.219804 23 O 5.014292 5.590089 5.674348 1.328364 1.367301 21 22 23 21 O 0.000000 22 O 4.529596 0.000000 23 O 2.288738 2.343217 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794356 -0.736597 -1.190915 2 1 0 0.371739 -1.320940 -1.984386 3 6 0 0.743696 0.626056 -1.167966 4 1 0 0.289065 1.203135 -1.946609 5 6 0 -0.564479 0.748002 1.252870 6 1 0 -0.609054 1.105266 2.264822 7 6 0 -0.600598 -0.710100 1.170587 8 1 0 -0.663257 -1.211628 2.119292 9 6 0 1.407913 -1.350360 -0.095284 10 1 0 1.390290 -2.422485 -0.157961 11 6 0 1.256931 1.239766 -0.016613 12 1 0 1.168562 2.309856 -0.062645 13 6 0 2.786959 -0.777104 0.209604 14 1 0 3.181067 -1.232663 1.103032 15 1 0 3.436557 -1.003156 -0.619003 16 6 0 2.697789 0.766538 0.386955 17 1 0 2.990364 1.042028 1.385188 18 1 0 3.352875 1.237728 -0.325871 19 6 0 -1.693026 -1.041581 0.150259 20 6 0 -1.633157 1.141139 0.115706 21 8 0 -1.961362 -2.217841 -0.096227 22 8 0 -1.609327 2.294258 -0.281371 23 8 0 -2.190125 0.030871 -0.455787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960004 0.7962030 0.6090000 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.6015588403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.70D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000338 -0.000623 0.004025 Ang= 0.47 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.477823602 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0028 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 -0.010715723 -0.005207047 0.008631194 2 1 -0.000743949 0.008984349 -0.000354861 3 6 0.010364208 -0.014005956 0.005771139 4 1 0.000802282 0.007797301 -0.000792847 5 6 0.071561881 -0.008853425 0.047167882 6 1 -0.022498801 -0.011717210 0.005828426 7 6 -0.046889078 0.002466848 0.001501277 8 1 0.015481806 -0.012932290 0.005092509 9 6 0.026828254 0.000115108 0.032019450 10 1 0.002734611 0.010577959 -0.010098514 11 6 -0.037359987 0.000520051 0.006053145 12 1 -0.002319052 0.007515516 -0.008535726 13 6 -0.010545836 0.027564937 -0.025584444 14 1 0.001321989 -0.004064621 -0.003302026 15 1 0.006689638 0.000182273 0.003630732 16 6 0.012923521 0.031111799 0.004932205 17 1 -0.005517761 0.003790867 -0.000621724 18 1 -0.005793247 -0.001033875 -0.000582996 19 6 0.133953276 -0.029600222 -0.046579497 20 6 -0.092031733 -0.064332486 -0.062146365 21 8 -0.060422236 0.008017779 0.007470320 22 8 0.045996907 0.036338623 0.021827516 23 8 -0.033820970 0.006763721 0.008673205 ------------------------------------------------------------------- Cartesian Forces: Max 0.133953276 RMS 0.030510798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058452707 RMS 0.013190362 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09905 -0.01518 0.00108 0.00280 0.00501 Eigenvalues --- 0.00827 0.01269 0.01688 0.01825 0.01985 Eigenvalues --- 0.02222 0.02346 0.02564 0.02818 0.03014 Eigenvalues --- 0.03506 0.03930 0.04172 0.04307 0.04624 Eigenvalues --- 0.04792 0.05110 0.05296 0.05873 0.05978 Eigenvalues --- 0.06471 0.06971 0.07247 0.07782 0.08216 Eigenvalues --- 0.09171 0.09301 0.10729 0.11434 0.12636 Eigenvalues --- 0.13590 0.13719 0.14094 0.14912 0.18221 Eigenvalues --- 0.20216 0.21174 0.22099 0.25225 0.26506 Eigenvalues --- 0.29021 0.32176 0.35454 0.37732 0.37944 Eigenvalues --- 0.39747 0.39793 0.40004 0.40132 0.40467 Eigenvalues --- 0.40565 0.40669 0.40907 0.40979 0.41709 Eigenvalues --- 0.45330 0.59147 0.66840 Eigenvectors required to have negative eigenvalues: R8 R11 R7 A25 D16 1 0.65549 0.55920 -0.17623 -0.10659 -0.10545 R5 R22 D7 A19 R3 1 -0.09948 0.09850 0.09836 -0.09764 -0.08862 RFO step: Lambda0=1.046800746D-02 Lambda=-1.06273911D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.04428768 RMS(Int)= 0.00137451 Iteration 2 RMS(Cart)= 0.00171043 RMS(Int)= 0.00053289 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00053289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02620 -0.00027 0.00000 0.00034 0.00034 2.02654 R2 2.57719 0.01343 0.00000 0.01365 0.01373 2.59091 R3 2.64127 0.01777 0.00000 -0.01155 -0.01146 2.62980 R4 2.02297 -0.00066 0.00000 -0.00067 -0.00067 2.02231 R5 2.64944 0.01597 0.00000 0.00071 0.00071 2.65015 R6 2.02974 -0.00229 0.00000 -0.00296 -0.00296 2.02677 R7 2.76064 0.00137 0.00000 -0.05124 -0.05122 2.70942 R8 4.29719 -0.03659 0.00000 -0.09325 -0.09323 4.20396 R9 3.04109 -0.03423 0.00000 -0.05458 -0.05461 2.98648 R10 2.03134 -0.00258 0.00000 -0.00297 -0.00297 2.02837 R11 4.64676 -0.03281 0.00000 0.16660 0.16643 4.81319 R12 2.89341 -0.02544 0.00000 -0.03753 -0.03733 2.85608 R13 2.02975 0.00224 0.00000 -0.00014 -0.00014 2.02961 R14 2.88042 -0.00217 0.00000 -0.01248 -0.01206 2.86836 R15 2.03093 0.00194 0.00000 0.00104 0.00104 2.03196 R16 2.96566 -0.02132 0.00000 -0.02578 -0.02604 2.93962 R17 2.03624 0.00339 0.00000 0.00239 0.00239 2.03863 R18 2.03500 0.00295 0.00000 0.00338 0.00338 2.03838 R19 2.94108 0.00582 0.00000 0.00499 0.00525 2.94633 R20 2.03351 0.00259 0.00000 0.00246 0.00246 2.03597 R21 2.03466 0.00311 0.00000 0.00298 0.00298 2.03764 R22 2.32701 -0.05443 0.00000 -0.07344 -0.07344 2.25357 R23 2.51024 0.03502 0.00000 0.03763 0.03744 2.54769 R24 2.30509 -0.04363 0.00000 0.04537 0.04537 2.35046 R25 2.58382 0.00171 0.00000 -0.00581 -0.00616 2.57766 A1 2.14402 -0.00096 0.00000 -0.00910 -0.00896 2.13506 A2 2.11041 0.00052 0.00000 -0.00375 -0.00362 2.10679 A3 2.02848 0.00035 0.00000 0.01261 0.01228 2.04076 A4 2.14380 -0.00116 0.00000 -0.00811 -0.00806 2.13573 A5 2.02371 0.00193 0.00000 0.00890 0.00840 2.03211 A6 2.11391 -0.00106 0.00000 -0.00252 -0.00247 2.11145 A7 1.96495 0.00089 0.00000 0.02812 0.02901 1.99396 A8 2.07977 -0.00736 0.00000 -0.06018 -0.06108 2.01868 A9 2.16149 -0.00891 0.00000 -0.01487 -0.01805 2.14344 A10 1.77645 0.00845 0.00000 0.04572 0.04553 1.82198 A11 1.75953 0.01838 0.00000 0.03334 0.03384 1.79336 A12 1.65549 -0.00647 0.00000 -0.01670 -0.01831 1.63718 A13 2.00139 0.00760 0.00000 0.03052 0.02997 2.03136 A14 1.84283 0.00296 0.00000 -0.02720 -0.02763 1.81520 A15 1.84550 0.00716 0.00000 0.01246 0.01242 1.85792 A16 1.96110 -0.00773 0.00000 -0.01896 -0.01843 1.94268 A17 2.03257 -0.00509 0.00000 0.00534 0.00447 2.03704 A18 1.75519 -0.00533 0.00000 -0.00914 -0.00887 1.74632 A19 1.50138 0.00955 0.00000 -0.01327 -0.01295 1.48844 A20 1.96641 0.00492 0.00000 0.02580 0.02486 1.99126 A21 1.97013 -0.00037 0.00000 0.02717 0.02564 1.99577 A22 1.85099 0.00139 0.00000 0.00864 0.00862 1.85961 A23 2.13898 -0.02394 0.00000 -0.07858 -0.07823 2.06075 A24 1.98440 0.00865 0.00000 0.02415 0.02215 2.00655 A25 1.64143 0.00814 0.00000 0.02498 0.02578 1.66722 A26 1.95042 0.00489 0.00000 0.01116 0.01117 1.96159 A27 1.99904 0.00133 0.00000 0.00820 0.00784 2.00689 A28 1.74505 0.00456 0.00000 -0.00807 -0.00849 1.73656 A29 2.12542 -0.02335 0.00000 -0.04548 -0.04593 2.07949 A30 1.96790 0.00493 0.00000 0.00926 0.00887 1.97677 A31 1.91532 -0.00014 0.00000 0.00286 0.00278 1.91811 A32 1.88904 -0.00418 0.00000 -0.00804 -0.00807 1.88097 A33 1.92194 0.00341 0.00000 0.00560 0.00570 1.92764 A34 1.90563 -0.00062 0.00000 -0.00274 -0.00271 1.90291 A35 1.92389 0.00127 0.00000 0.00471 0.00457 1.92845 A36 1.90757 0.00013 0.00000 -0.00272 -0.00266 1.90491 A37 1.89904 0.00963 0.00000 0.01994 0.01936 1.91840 A38 1.99432 -0.00521 0.00000 -0.01091 -0.01088 1.98345 A39 1.83008 -0.00556 0.00000 -0.00681 -0.00667 1.82341 A40 1.92202 0.00033 0.00000 0.00660 0.00679 1.92882 A41 1.90049 0.00001 0.00000 -0.00640 -0.00617 1.89432 A42 1.91420 0.00077 0.00000 -0.00307 -0.00323 1.91097 A43 2.08940 0.04579 0.00000 0.07935 0.07921 2.16861 A44 1.97822 -0.02668 0.00000 -0.03639 -0.03636 1.94185 A45 2.21221 -0.01840 0.00000 -0.04077 -0.04104 2.17117 A46 2.03531 0.05845 0.00000 0.04244 0.04256 2.07788 A47 1.94711 -0.01982 0.00000 -0.03036 -0.03056 1.91654 A48 2.26467 -0.03523 0.00000 -0.00758 -0.00764 2.25703 A49 1.88856 0.02161 0.00000 0.02250 0.02209 1.91066 D1 -0.01338 0.00071 0.00000 -0.01020 -0.01017 -0.02356 D2 3.06503 -0.00446 0.00000 -0.04124 -0.04096 3.02407 D3 -3.12975 0.00460 0.00000 0.00071 0.00078 -3.12898 D4 -0.05134 -0.00058 0.00000 -0.03032 -0.03001 -0.08135 D5 -1.85084 -0.00533 0.00000 -0.01053 -0.01058 -1.86142 D6 -0.00522 0.00035 0.00000 -0.00548 -0.00563 -0.01086 D7 2.27183 0.01675 0.00000 0.07690 0.07742 2.34925 D8 1.26605 -0.00916 0.00000 -0.02131 -0.02143 1.24462 D9 3.11167 -0.00347 0.00000 -0.01626 -0.01648 3.09519 D10 -0.89446 0.01293 0.00000 0.06612 0.06657 -0.82789 D11 -1.33698 0.01275 0.00000 0.00792 0.00796 -1.32902 D12 -3.12484 0.00355 0.00000 0.00432 0.00409 -3.12075 D13 0.89323 -0.00919 0.00000 -0.02655 -0.02668 0.86655 D14 1.74260 0.00767 0.00000 -0.02277 -0.02259 1.72001 D15 -0.04526 -0.00153 0.00000 -0.02637 -0.02646 -0.07172 D16 -2.31038 -0.01427 0.00000 -0.05724 -0.05723 -2.36761 D17 -0.00245 -0.00103 0.00000 -0.00308 -0.00350 -0.00595 D18 -2.17102 0.00171 0.00000 0.02159 0.02171 -2.14931 D19 2.26134 0.00382 0.00000 0.03720 0.03737 2.29872 D20 2.24460 -0.00369 0.00000 -0.02869 -0.02884 2.21576 D21 0.07602 -0.00095 0.00000 -0.00402 -0.00363 0.07240 D22 -1.77480 0.00116 0.00000 0.01160 0.01204 -1.76276 D23 -2.33962 -0.00428 0.00000 -0.02827 -0.02837 -2.36799 D24 1.77499 -0.00154 0.00000 -0.00360 -0.00316 1.77183 D25 -0.07583 0.00057 0.00000 0.01201 0.01251 -0.06333 D26 -3.08585 0.00116 0.00000 0.02294 0.02152 -3.06433 D27 -1.11478 0.00868 0.00000 0.03870 0.03735 -1.07743 D28 1.06374 0.00423 0.00000 0.01470 0.01409 1.07782 D29 1.02533 -0.00225 0.00000 -0.01311 -0.01284 1.01249 D30 2.99639 0.00526 0.00000 0.00264 0.00300 2.99939 D31 -1.10827 0.00081 0.00000 -0.02135 -0.02027 -1.12854 D32 -0.75710 -0.02080 0.00000 -0.04960 -0.04919 -0.80629 D33 1.21397 -0.01328 0.00000 -0.03385 -0.03336 1.18061 D34 -2.89069 -0.01773 0.00000 -0.05784 -0.05662 -2.94732 D35 1.21819 -0.01620 0.00000 -0.08694 -0.08692 1.13127 D36 -2.18049 -0.01089 0.00000 -0.07314 -0.07317 -2.25366 D37 -2.85218 -0.00352 0.00000 -0.02553 -0.02548 -2.87766 D38 0.03233 0.00179 0.00000 -0.01172 -0.01173 0.02059 D39 -1.05458 0.00618 0.00000 0.02217 0.02157 -1.03301 D40 1.82993 0.01148 0.00000 0.03598 0.03532 1.86524 D41 -1.18156 0.00677 0.00000 0.01533 0.01474 -1.16681 D42 3.13891 -0.00112 0.00000 -0.00817 -0.00784 3.13106 D43 0.82049 0.00753 0.00000 0.02213 0.02227 0.84276 D44 2.90799 0.00007 0.00000 0.00834 0.00784 2.91583 D45 0.94526 -0.00781 0.00000 -0.01516 -0.01474 0.93052 D46 -1.37315 0.00083 0.00000 0.01513 0.01537 -1.35778 D47 0.73456 0.01345 0.00000 0.01735 0.01703 0.75159 D48 -1.22816 0.00556 0.00000 -0.00615 -0.00556 -1.23372 D49 2.73661 0.01421 0.00000 0.02415 0.02456 2.76117 D50 -3.11353 0.00005 0.00000 0.00757 0.00797 -3.10556 D51 0.11028 -0.00760 0.00000 -0.01664 -0.01652 0.09376 D52 -0.86804 0.01262 0.00000 0.06359 0.06398 -0.80406 D53 2.35577 0.00497 0.00000 0.03938 0.03949 2.39526 D54 1.25563 -0.00334 0.00000 0.03659 0.03747 1.29310 D55 -1.80375 -0.01099 0.00000 0.01238 0.01298 -1.79077 D56 3.06815 -0.00561 0.00000 -0.03797 -0.03865 3.02950 D57 -1.13696 -0.00892 0.00000 -0.04440 -0.04511 -1.18206 D58 0.94732 -0.00930 0.00000 -0.04931 -0.04992 0.89739 D59 1.31627 -0.00475 0.00000 0.00253 0.00296 1.31923 D60 -2.88884 -0.00806 0.00000 -0.00391 -0.00349 -2.89233 D61 -0.80457 -0.00843 0.00000 -0.00881 -0.00831 -0.81287 D62 -0.94710 0.00901 0.00000 0.04616 0.04654 -0.90055 D63 1.13098 0.00570 0.00000 0.03973 0.04009 1.17107 D64 -3.06793 0.00533 0.00000 0.03482 0.03527 -3.03266 D65 -0.73183 0.00715 0.00000 0.03655 0.03648 -0.69535 D66 -2.88763 0.00303 0.00000 0.02037 0.02047 -2.86716 D67 1.29922 0.00879 0.00000 0.03495 0.03487 1.33409 D68 1.22235 0.00228 0.00000 0.04453 0.04449 1.26684 D69 -0.93345 -0.00184 0.00000 0.02835 0.02849 -0.90497 D70 -3.02978 0.00392 0.00000 0.04294 0.04288 -2.98690 D71 -2.98828 -0.00567 0.00000 0.00443 0.00431 -2.98397 D72 1.13910 -0.00979 0.00000 -0.01175 -0.01170 1.12740 D73 -0.95724 -0.00403 0.00000 0.00284 0.00270 -0.95453 D74 -0.14456 -0.00052 0.00000 0.00297 0.00290 -0.14166 D75 2.05380 -0.00016 0.00000 0.00763 0.00761 2.06141 D76 -2.12993 0.00099 0.00000 0.00390 0.00392 -2.12601 D77 -2.26028 -0.00340 0.00000 -0.00733 -0.00739 -2.26767 D78 -0.06193 -0.00304 0.00000 -0.00267 -0.00267 -0.06460 D79 2.03753 -0.00189 0.00000 -0.00640 -0.00636 2.03117 D80 1.92840 -0.00350 0.00000 -0.00516 -0.00518 1.92322 D81 -2.15642 -0.00314 0.00000 -0.00049 -0.00046 -2.15689 D82 -0.05697 -0.00199 0.00000 -0.00423 -0.00416 -0.06113 D83 -0.08847 0.00760 0.00000 0.00779 0.00773 -0.08074 D84 -3.14093 -0.00426 0.00000 -0.02523 -0.02358 3.11868 D85 0.03417 -0.00549 0.00000 0.00354 0.00340 0.03757 D86 2.87558 0.01889 0.00000 0.02833 0.02785 2.90343 Item Value Threshold Converged? Maximum Force 0.058453 0.000450 NO RMS Force 0.013190 0.000300 NO Maximum Displacement 0.216187 0.001800 NO RMS Displacement 0.044486 0.001200 NO Predicted change in Energy=-3.342284D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759796 0.866314 1.452831 2 1 0 -1.183996 0.931870 2.355159 3 6 0 -3.129907 0.917090 1.452014 4 1 0 -3.700551 1.003686 2.353183 5 6 0 -3.292638 3.110291 -0.185001 6 1 0 -3.709727 3.522095 -1.083199 7 6 0 -1.862853 3.186975 -0.110733 8 1 0 -1.364962 3.635432 -0.949251 9 6 0 -1.132028 0.768838 0.214667 10 1 0 -0.059228 0.777662 0.265156 11 6 0 -3.751971 0.967217 0.196129 12 1 0 -4.822976 1.026006 0.271588 13 6 0 -1.721514 -0.285385 -0.704600 14 1 0 -1.259519 -0.224015 -1.677531 15 1 0 -1.510094 -1.252057 -0.275219 16 6 0 -3.265707 -0.104400 -0.821227 17 1 0 -3.545010 0.108604 -1.839749 18 1 0 -3.742943 -1.016592 -0.500565 19 6 0 -1.534607 3.747789 1.253812 20 6 0 -3.742175 3.572085 1.258000 21 8 0 -0.428808 3.976766 1.637123 22 8 0 -4.909823 3.352519 1.626042 23 8 0 -2.645334 3.887440 2.005056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072399 0.000000 3 C 1.371052 2.145334 0.000000 4 H 2.143837 2.517580 1.070158 0.000000 5 C 3.172937 3.955288 2.741610 3.323636 0.000000 6 H 4.157746 4.991081 3.680971 4.260421 1.072523 7 C 2.800146 3.409834 3.033147 3.770248 1.433765 8 H 3.686991 4.273303 4.033669 4.825674 2.139109 9 C 1.391633 2.147321 2.354682 3.350479 3.210977 10 H 2.076141 2.378445 3.295018 4.203591 4.012323 11 C 2.357592 3.355168 1.402399 2.157975 2.224637 12 H 3.286930 4.194318 2.066821 2.365031 2.625766 13 C 2.445890 3.336579 2.842622 3.863719 3.777437 14 H 3.352351 4.195756 3.820279 4.869553 4.180767 15 H 2.745177 3.434351 3.211281 4.098167 4.713351 16 C 2.895063 3.936598 2.495899 3.390254 3.277155 17 H 3.821281 4.883586 3.414918 4.290226 3.436860 18 H 3.360649 4.301148 2.815583 3.496741 4.163354 19 C 2.897106 3.043895 3.255322 3.664701 2.359504 20 C 3.359909 3.836505 2.731576 2.792460 1.580376 21 O 3.388275 3.218272 4.085562 4.478420 3.503204 22 O 4.016701 4.502548 3.021539 2.740090 2.440048 23 O 3.196301 3.315641 3.060007 3.090423 2.412325 6 7 8 9 10 6 H 0.000000 7 C 2.113987 0.000000 8 H 2.351321 1.073369 0.000000 9 C 3.988660 2.547032 3.102632 0.000000 10 H 4.761945 3.033009 3.368468 1.074023 0.000000 11 C 2.857598 2.930913 3.758866 2.627508 3.698248 12 H 3.050447 3.684872 4.500823 3.700334 4.770221 13 C 4.311987 3.525611 3.944589 1.517871 2.198565 14 H 4.515539 3.801804 3.928974 2.140660 2.493609 15 H 5.318246 4.456062 4.935882 2.113513 2.552797 16 C 3.662956 3.647731 4.197089 2.527490 3.498537 17 H 3.500202 3.910947 4.240768 3.237131 4.126613 18 H 4.576051 4.621329 5.243800 3.242868 4.168384 19 C 3.200579 1.511371 2.212439 3.180572 3.460613 20 C 2.341957 2.356606 3.244551 3.969837 4.728492 21 O 4.286177 2.394840 2.771682 3.578924 3.500450 22 O 2.967991 3.511099 4.390695 4.789480 5.657753 23 O 3.286903 2.362095 3.229673 3.901444 4.402945 11 12 13 14 15 11 C 0.000000 12 H 1.075268 0.000000 13 C 2.550114 3.505960 0.000000 14 H 3.337957 4.249688 1.078797 0.000000 15 H 3.189570 4.057555 1.078666 1.756741 0.000000 16 C 1.555580 2.212951 1.559131 2.184572 2.167353 17 H 2.219200 2.632977 2.183788 2.315259 2.905174 18 H 2.102609 2.436165 2.159275 2.860214 2.256510 19 C 3.710387 4.380209 4.487405 4.944054 5.228479 20 C 2.813006 2.936606 4.776499 5.402897 5.532205 21 O 4.709273 5.466295 5.031966 5.415124 5.671580 22 O 3.012463 2.693464 5.369501 6.085220 6.031174 23 O 3.608956 3.991846 5.060449 5.690870 5.736101 16 17 18 19 20 16 C 0.000000 17 H 1.077389 0.000000 18 H 1.078274 1.760301 0.000000 19 C 4.705513 5.182230 5.536598 0.000000 20 C 4.250500 4.650873 4.914113 2.214553 0.000000 21 O 5.545033 6.063170 6.362926 1.192539 3.359450 22 O 4.543405 4.939372 4.997319 3.418607 1.243810 23 O 4.930266 5.465486 5.615373 1.348178 1.364039 21 22 23 21 O 0.000000 22 O 4.524301 0.000000 23 O 2.248631 2.357478 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827122 -0.759092 -1.225960 2 1 0 0.399703 -1.338633 -2.020620 3 6 0 0.745320 0.609052 -1.190239 4 1 0 0.269066 1.174911 -1.963687 5 6 0 -0.548203 0.713998 1.224759 6 1 0 -0.550310 1.121477 2.216858 7 6 0 -0.611366 -0.717548 1.176091 8 1 0 -0.647818 -1.225855 2.120768 9 6 0 1.457887 -1.380952 -0.152616 10 1 0 1.456800 -2.453693 -0.205080 11 6 0 1.217026 1.232424 -0.025926 12 1 0 1.103475 2.301175 -0.058782 13 6 0 2.786785 -0.759930 0.237632 14 1 0 3.156760 -1.221169 1.139950 15 1 0 3.484712 -0.945136 -0.563690 16 6 0 2.631755 0.778843 0.435199 17 1 0 2.864297 1.054458 1.450446 18 1 0 3.308372 1.280746 -0.237822 19 6 0 -1.689836 -1.064630 0.175751 20 6 0 -1.590947 1.146985 0.118957 21 8 0 -2.030651 -2.177324 -0.084839 22 8 0 -1.579457 2.319465 -0.296039 23 8 0 -2.164682 0.039962 -0.434152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2889221 0.7997000 0.6121808 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.7095252186 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.56D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000019 0.001593 0.001071 Ang= 0.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.507330223 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005564965 -0.004042126 0.002560889 2 1 -0.000590576 0.008774042 -0.000503430 3 6 0.005407097 -0.011969872 -0.000339813 4 1 0.000882803 0.007693508 -0.000617513 5 6 0.054165960 -0.000703782 0.038496949 6 1 -0.020021371 -0.014114332 0.004564754 7 6 -0.037298071 0.006507054 -0.001089516 8 1 0.013870314 -0.013550031 0.003337169 9 6 0.019620414 -0.005612095 0.032993440 10 1 0.001926957 0.009458497 -0.009083958 11 6 -0.029547855 -0.002187133 0.011614348 12 1 -0.001365139 0.007383425 -0.007440626 13 6 -0.008775540 0.026030050 -0.022365534 14 1 0.000381232 -0.003665558 -0.002682456 15 1 0.005743096 0.000043999 0.002422133 16 6 0.011490202 0.024911315 0.003605502 17 1 -0.003896578 0.002939639 -0.000337485 18 1 -0.004682443 -0.000938120 -0.002119327 19 6 0.061318786 -0.028831024 -0.043904486 20 6 -0.101614374 -0.064109208 -0.037716163 21 8 -0.001348889 0.012418726 0.015690231 22 8 0.075373716 0.039308500 0.003518633 23 8 -0.035474776 0.004254527 0.009396261 ------------------------------------------------------------------- Cartesian Forces: Max 0.101614374 RMS 0.025120777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076656156 RMS 0.011283967 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11235 -0.04785 -0.00035 0.00114 0.00344 Eigenvalues --- 0.00800 0.01183 0.01680 0.01787 0.01981 Eigenvalues --- 0.02203 0.02338 0.02563 0.02819 0.03004 Eigenvalues --- 0.03503 0.04154 0.04281 0.04441 0.04599 Eigenvalues --- 0.04745 0.05072 0.05301 0.05740 0.06386 Eigenvalues --- 0.06904 0.07070 0.07368 0.08198 0.09064 Eigenvalues --- 0.09155 0.10520 0.11390 0.12239 0.12680 Eigenvalues --- 0.13623 0.14059 0.14470 0.16426 0.18185 Eigenvalues --- 0.20260 0.21992 0.23161 0.24794 0.26467 Eigenvalues --- 0.29001 0.32056 0.37619 0.37932 0.39542 Eigenvalues --- 0.39739 0.39796 0.40065 0.40206 0.40500 Eigenvalues --- 0.40616 0.40668 0.40933 0.41047 0.41716 Eigenvalues --- 0.45554 0.59107 0.66798 Eigenvectors required to have negative eigenvalues: R11 R8 R22 R7 D7 1 -0.61937 -0.48412 -0.22081 0.17724 -0.13904 D16 D10 D35 D52 D53 1 0.12655 -0.12154 0.11121 -0.11069 -0.10089 RFO step: Lambda0=3.916403480D-04 Lambda=-1.23461776D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.04841863 RMS(Int)= 0.00117176 Iteration 2 RMS(Cart)= 0.00128623 RMS(Int)= 0.00036284 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00036283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02654 -0.00020 0.00000 0.00000 0.00000 2.02654 R2 2.59091 0.01248 0.00000 -0.00340 -0.00361 2.58730 R3 2.62980 0.00962 0.00000 0.00751 0.00739 2.63719 R4 2.02231 -0.00037 0.00000 0.00021 0.00021 2.02252 R5 2.65015 0.00836 0.00000 0.01624 0.01617 2.66632 R6 2.02677 -0.00146 0.00000 -0.00114 -0.00114 2.02563 R7 2.70942 0.00123 0.00000 0.00044 0.00082 2.71025 R8 4.20396 -0.02925 0.00000 -0.19243 -0.19244 4.01151 R9 2.98648 -0.02843 0.00000 -0.02898 -0.02896 2.95752 R10 2.02837 -0.00183 0.00000 -0.00245 -0.00245 2.02593 R11 4.81319 -0.02623 0.00000 -0.04920 -0.04902 4.76418 R12 2.85608 -0.01660 0.00000 -0.01380 -0.01376 2.84231 R13 2.02961 0.00158 0.00000 -0.00101 -0.00101 2.02859 R14 2.86836 -0.00061 0.00000 -0.00698 -0.00687 2.86149 R15 2.03196 0.00124 0.00000 0.00062 0.00062 2.03258 R16 2.93962 -0.01533 0.00000 -0.01928 -0.01948 2.92015 R17 2.03863 0.00237 0.00000 0.00153 0.00153 2.04016 R18 2.03838 0.00205 0.00000 0.00242 0.00242 2.04081 R19 2.94633 0.00401 0.00000 -0.00104 -0.00114 2.94520 R20 2.03597 0.00191 0.00000 0.00173 0.00173 2.03770 R21 2.03764 0.00224 0.00000 0.00224 0.00224 2.03988 R22 2.25357 0.00618 0.00000 0.06469 0.06469 2.31826 R23 2.54769 0.03046 0.00000 0.01572 0.01564 2.56333 R24 2.35046 -0.07666 0.00000 -0.12945 -0.12945 2.22101 R25 2.57766 -0.00291 0.00000 0.01430 0.01422 2.59188 A1 2.13506 -0.00085 0.00000 -0.00357 -0.00333 2.13173 A2 2.10679 0.00056 0.00000 -0.00078 -0.00054 2.10624 A3 2.04076 0.00017 0.00000 0.00397 0.00342 2.04418 A4 2.13573 -0.00117 0.00000 -0.00533 -0.00517 2.13056 A5 2.03211 0.00194 0.00000 0.00559 0.00499 2.03710 A6 2.11145 -0.00116 0.00000 -0.00212 -0.00192 2.10953 A7 1.99396 0.00272 0.00000 0.02746 0.02797 2.02194 A8 2.01868 -0.00813 0.00000 -0.04953 -0.05004 1.96865 A9 2.14344 -0.00772 0.00000 -0.01668 -0.01789 2.12555 A10 1.82198 0.00673 0.00000 0.03414 0.03410 1.85608 A11 1.79336 0.01334 0.00000 0.01284 0.01289 1.80626 A12 1.63718 -0.00513 0.00000 -0.00325 -0.00388 1.63330 A13 2.03136 0.00695 0.00000 0.02524 0.02514 2.05650 A14 1.81520 0.00219 0.00000 -0.01511 -0.01521 1.79999 A15 1.85792 0.00520 0.00000 0.00323 0.00310 1.86102 A16 1.94268 -0.00759 0.00000 -0.01807 -0.01783 1.92485 A17 2.03704 -0.00368 0.00000 -0.00070 -0.00108 2.03596 A18 1.74632 -0.00403 0.00000 0.00001 0.00012 1.74644 A19 1.48844 0.00792 0.00000 0.02309 0.02316 1.51160 A20 1.99126 0.00402 0.00000 0.01554 0.01510 2.00636 A21 1.99577 0.00038 0.00000 0.01251 0.01297 2.00874 A22 1.85961 0.00066 0.00000 0.00393 0.00356 1.86317 A23 2.06075 -0.02054 0.00000 -0.07214 -0.07246 1.98829 A24 2.00655 0.00632 0.00000 0.01381 0.01231 2.01887 A25 1.66722 0.00673 0.00000 0.04318 0.04339 1.71061 A26 1.96159 0.00391 0.00000 0.00528 0.00490 1.96649 A27 2.00689 0.00196 0.00000 0.00295 0.00379 2.01068 A28 1.73656 0.00314 0.00000 0.00431 0.00415 1.74072 A29 2.07949 -0.02033 0.00000 -0.05881 -0.05966 2.01984 A30 1.97677 0.00417 0.00000 0.00550 0.00506 1.98183 A31 1.91811 0.00001 0.00000 0.00262 0.00280 1.92090 A32 1.88097 -0.00348 0.00000 -0.00700 -0.00700 1.87397 A33 1.92764 0.00325 0.00000 0.00568 0.00532 1.93297 A34 1.90291 -0.00063 0.00000 -0.00329 -0.00334 1.89957 A35 1.92845 0.00098 0.00000 0.00310 0.00292 1.93137 A36 1.90491 -0.00030 0.00000 -0.00151 -0.00114 1.90377 A37 1.91840 0.00677 0.00000 0.00996 0.00942 1.92782 A38 1.98345 -0.00391 0.00000 -0.00824 -0.00820 1.97525 A39 1.82341 -0.00352 0.00000 0.00136 0.00159 1.82500 A40 1.92882 0.00074 0.00000 0.00544 0.00549 1.93431 A41 1.89432 -0.00023 0.00000 -0.00408 -0.00379 1.89052 A42 1.91097 0.00001 0.00000 -0.00483 -0.00493 1.90604 A43 2.16861 0.03089 0.00000 0.01486 0.01479 2.18340 A44 1.94185 -0.02059 0.00000 -0.01106 -0.01105 1.93080 A45 2.17117 -0.00991 0.00000 -0.00291 -0.00299 2.16818 A46 2.07788 0.04559 0.00000 0.07233 0.07240 2.15027 A47 1.91654 -0.01089 0.00000 -0.00994 -0.01003 1.90651 A48 2.25703 -0.03176 0.00000 -0.05462 -0.05515 2.20188 A49 1.91066 0.01349 0.00000 0.00634 0.00636 1.91702 D1 -0.02356 0.00070 0.00000 -0.00533 -0.00524 -0.02880 D2 3.02407 -0.00399 0.00000 -0.02788 -0.02784 2.99623 D3 -3.12898 0.00432 0.00000 0.00666 0.00693 -3.12205 D4 -0.08135 -0.00037 0.00000 -0.01590 -0.01567 -0.09702 D5 -1.86142 -0.00381 0.00000 -0.01759 -0.01770 -1.87913 D6 -0.01086 0.00059 0.00000 -0.00243 -0.00233 -0.01319 D7 2.34925 0.01517 0.00000 0.04958 0.04974 2.39898 D8 1.24462 -0.00740 0.00000 -0.02943 -0.02974 1.21487 D9 3.09519 -0.00300 0.00000 -0.01427 -0.01437 3.08082 D10 -0.82789 0.01158 0.00000 0.03774 0.03770 -0.79020 D11 -1.32902 0.01061 0.00000 0.02812 0.02865 -1.30037 D12 -3.12075 0.00342 0.00000 0.00321 0.00324 -3.11751 D13 0.86655 -0.00843 0.00000 -0.01291 -0.01287 0.85368 D14 1.72001 0.00599 0.00000 0.00570 0.00615 1.72616 D15 -0.07172 -0.00120 0.00000 -0.01921 -0.01926 -0.09098 D16 -2.36761 -0.01305 0.00000 -0.03533 -0.03537 -2.40298 D17 -0.00595 -0.00095 0.00000 -0.00078 -0.00110 -0.00705 D18 -2.14931 0.00279 0.00000 0.01804 0.01790 -2.13141 D19 2.29872 0.00463 0.00000 0.02257 0.02241 2.32112 D20 2.21576 -0.00444 0.00000 -0.02005 -0.02005 2.19570 D21 0.07240 -0.00070 0.00000 -0.00122 -0.00105 0.07134 D22 -1.76276 0.00114 0.00000 0.00331 0.00345 -1.75931 D23 -2.36799 -0.00429 0.00000 -0.01088 -0.01096 -2.37895 D24 1.77183 -0.00055 0.00000 0.00794 0.00804 1.77987 D25 -0.06333 0.00129 0.00000 0.01247 0.01255 -0.05078 D26 -3.06433 0.00101 0.00000 0.01584 0.01483 -3.04951 D27 -1.07743 0.00712 0.00000 0.03179 0.03115 -1.04628 D28 1.07782 0.00331 0.00000 0.00869 0.00847 1.08629 D29 1.01249 -0.00234 0.00000 -0.01330 -0.01340 0.99909 D30 2.99939 0.00376 0.00000 0.00266 0.00293 3.00232 D31 -1.12854 -0.00004 0.00000 -0.02044 -0.01975 -1.14829 D32 -0.80629 -0.01569 0.00000 -0.03031 -0.03045 -0.83674 D33 1.18061 -0.00958 0.00000 -0.01436 -0.01412 1.16649 D34 -2.94732 -0.01339 0.00000 -0.03746 -0.03681 -2.98413 D35 1.13127 -0.01530 0.00000 -0.06691 -0.06734 1.06393 D36 -2.25366 -0.01005 0.00000 -0.04754 -0.04730 -2.30096 D37 -2.87766 -0.00399 0.00000 -0.02760 -0.02830 -2.90596 D38 0.02059 0.00125 0.00000 -0.00824 -0.00826 0.01233 D39 -1.03301 0.00343 0.00000 0.00857 0.00778 -1.02523 D40 1.86524 0.00868 0.00000 0.02794 0.02782 1.89306 D41 -1.16681 0.00572 0.00000 0.01921 0.01949 -1.14733 D42 3.13106 -0.00079 0.00000 -0.00383 -0.00336 3.12770 D43 0.84276 0.00724 0.00000 0.03475 0.03458 0.87734 D44 2.91583 0.00023 0.00000 0.00900 0.00911 2.92494 D45 0.93052 -0.00628 0.00000 -0.01403 -0.01374 0.91678 D46 -1.35778 0.00175 0.00000 0.02455 0.02421 -1.33358 D47 0.75159 0.01055 0.00000 0.01844 0.01863 0.77022 D48 -1.23372 0.00404 0.00000 -0.00460 -0.00422 -1.23794 D49 2.76117 0.01207 0.00000 0.03398 0.03372 2.79489 D50 -3.10556 0.00021 0.00000 0.00018 0.00025 -3.10531 D51 0.09376 -0.00643 0.00000 -0.01601 -0.01575 0.07800 D52 -0.80406 0.01174 0.00000 0.03806 0.03798 -0.76608 D53 2.39526 0.00510 0.00000 0.02186 0.02198 2.41724 D54 1.29310 -0.00215 0.00000 0.01558 0.01576 1.30886 D55 -1.79077 -0.00879 0.00000 -0.00061 -0.00024 -1.79101 D56 3.02950 -0.00547 0.00000 -0.01881 -0.01916 3.01034 D57 -1.18206 -0.00826 0.00000 -0.02542 -0.02572 -1.20778 D58 0.89739 -0.00886 0.00000 -0.02822 -0.02829 0.86910 D59 1.31923 -0.00469 0.00000 -0.01687 -0.01635 1.30288 D60 -2.89233 -0.00748 0.00000 -0.02348 -0.02291 -2.91524 D61 -0.81287 -0.00808 0.00000 -0.02628 -0.02549 -0.83836 D62 -0.90055 0.00817 0.00000 0.03445 0.03456 -0.86599 D63 1.17107 0.00537 0.00000 0.02784 0.02801 1.19907 D64 -3.03266 0.00478 0.00000 0.02504 0.02543 -3.00723 D65 -0.69535 0.00693 0.00000 0.01735 0.01710 -0.67825 D66 -2.86716 0.00357 0.00000 0.00850 0.00861 -2.85855 D67 1.33409 0.00795 0.00000 0.01798 0.01798 1.35207 D68 1.26684 0.00271 0.00000 0.03524 0.03478 1.30162 D69 -0.90497 -0.00064 0.00000 0.02640 0.02629 -0.87868 D70 -2.98690 0.00373 0.00000 0.03587 0.03565 -2.95125 D71 -2.98397 -0.00489 0.00000 0.00120 0.00093 -2.98304 D72 1.12740 -0.00825 0.00000 -0.00764 -0.00756 1.11984 D73 -0.95453 -0.00387 0.00000 0.00184 0.00181 -0.95272 D74 -0.14166 -0.00018 0.00000 0.00435 0.00453 -0.13713 D75 2.06141 0.00024 0.00000 0.00492 0.00488 2.06629 D76 -2.12601 0.00056 0.00000 -0.00028 -0.00024 -2.12625 D77 -2.26767 -0.00304 0.00000 -0.00484 -0.00461 -2.27228 D78 -0.06460 -0.00261 0.00000 -0.00427 -0.00426 -0.06885 D79 2.03117 -0.00229 0.00000 -0.00947 -0.00938 2.02179 D80 1.92322 -0.00268 0.00000 -0.00174 -0.00156 1.92166 D81 -2.15689 -0.00225 0.00000 -0.00117 -0.00121 -2.15810 D82 -0.06113 -0.00193 0.00000 -0.00637 -0.00634 -0.06746 D83 -0.08074 0.00657 0.00000 0.01019 0.00997 -0.07077 D84 3.11868 -0.00169 0.00000 -0.00674 -0.00657 3.11211 D85 0.03757 -0.00464 0.00000 -0.00114 -0.00101 0.03656 D86 2.90343 0.01587 0.00000 0.04496 0.04316 2.94659 Item Value Threshold Converged? Maximum Force 0.076656 0.000450 NO RMS Force 0.011284 0.000300 NO Maximum Displacement 0.273157 0.001800 NO RMS Displacement 0.048821 0.001200 NO Predicted change in Energy=-4.218890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760656 0.846659 1.495596 2 1 0 -1.192869 0.909657 2.403170 3 6 0 -3.128533 0.904785 1.486687 4 1 0 -3.699604 0.990016 2.387848 5 6 0 -3.293524 3.024595 -0.189938 6 1 0 -3.749991 3.377546 -1.093306 7 6 0 -1.865226 3.137520 -0.125562 8 1 0 -1.357409 3.553872 -0.972980 9 6 0 -1.119456 0.760173 0.259100 10 1 0 -0.046978 0.775597 0.302982 11 6 0 -3.751474 0.993490 0.223803 12 1 0 -4.822785 1.059167 0.293667 13 6 0 -1.722158 -0.236552 -0.708477 14 1 0 -1.251754 -0.144493 -1.675840 15 1 0 -1.526018 -1.224116 -0.317922 16 6 0 -3.262758 -0.031320 -0.824431 17 1 0 -3.540028 0.228756 -1.833499 18 1 0 -3.749700 -0.954519 -0.549065 19 6 0 -1.540746 3.735104 1.216036 20 6 0 -3.762761 3.519500 1.218703 21 8 0 -0.412691 4.012151 1.610623 22 8 0 -4.852907 3.358226 1.627267 23 8 0 -2.666147 3.880420 1.959223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072400 0.000000 3 C 1.369141 2.141673 0.000000 4 H 2.139202 2.508070 1.070269 0.000000 5 C 3.151843 3.950939 2.707746 3.308986 0.000000 6 H 4.131012 4.985449 3.627275 4.221525 1.071920 7 C 2.808404 3.436558 3.029918 3.780734 1.434200 8 H 3.685848 4.291542 4.025482 4.832639 2.154491 9 C 1.395543 2.150528 2.358871 3.352843 3.171090 10 H 2.089036 2.396211 3.303609 4.211213 3.980078 11 C 2.366933 3.362012 1.410956 2.164669 2.122801 12 H 3.296427 4.201029 2.077888 2.377375 2.536813 13 C 2.456169 3.358018 2.845925 3.873240 3.656932 14 H 3.361454 4.213433 3.824247 4.877770 4.052141 15 H 2.762610 3.473948 3.218212 4.116800 4.603477 16 C 2.899946 3.948074 2.497113 3.398925 3.121240 17 H 3.825028 4.891027 3.413206 4.292406 3.252502 18 H 3.373600 4.327612 2.826154 3.522667 4.021245 19 C 2.910262 3.084389 3.256536 3.683656 2.356653 20 C 3.350996 3.849492 2.703848 2.787325 1.565051 21 O 3.442467 3.295797 4.128787 4.532237 3.537865 22 O 3.985890 4.471397 3.002099 2.741717 2.417688 23 O 3.199776 3.345605 3.048195 3.099385 2.396858 6 7 8 9 10 6 H 0.000000 7 C 2.132248 0.000000 8 H 2.402087 1.072074 0.000000 9 C 3.949603 2.521095 3.062580 0.000000 10 H 4.736251 3.011372 3.326278 1.073486 0.000000 11 C 2.723693 2.876952 3.703970 2.642575 3.711743 12 H 2.906796 3.639019 4.453850 3.715540 4.784228 13 C 4.161959 3.427042 3.817108 1.514238 2.203117 14 H 4.357212 3.681212 3.766044 2.140074 2.492747 15 H 5.169388 4.379034 4.825630 2.106099 2.563579 16 C 3.453992 3.533138 4.062761 2.528685 3.501917 17 H 3.241427 3.766021 4.069486 3.243539 4.130979 18 H 4.366118 4.524973 5.121363 3.242142 4.174858 19 C 3.215847 1.504088 2.204143 3.153320 3.438560 20 C 2.316398 2.356607 3.254285 3.939770 4.708991 21 O 4.341835 2.426763 2.788820 3.591864 3.509836 22 O 2.935696 3.470930 4.360971 4.749780 5.614326 23 O 3.278038 2.353658 3.227575 3.875385 4.386697 11 12 13 14 15 11 C 0.000000 12 H 1.075594 0.000000 13 C 2.549563 3.506718 0.000000 14 H 3.339499 4.252061 1.079604 0.000000 15 H 3.188087 4.056611 1.079948 1.756345 0.000000 16 C 1.545274 2.207484 1.558530 2.186743 2.166929 17 H 2.204999 2.619138 2.187884 2.323869 2.909303 18 H 2.095726 2.432414 2.156807 2.857534 2.251860 19 C 3.659001 4.333957 4.417093 4.847447 5.191061 20 C 2.714899 2.834181 4.688924 5.301734 5.464991 21 O 4.709889 5.468402 5.014419 5.364938 5.690103 22 O 2.962235 2.658019 5.308457 6.012309 5.987471 23 O 3.538923 3.922324 4.995718 5.604830 5.704522 16 17 18 19 20 16 C 0.000000 17 H 1.078303 0.000000 18 H 1.079461 1.758941 0.000000 19 C 4.616793 5.058781 5.476096 0.000000 20 C 4.127071 4.493834 4.810615 2.232452 0.000000 21 O 5.513803 5.996356 6.361422 1.226769 3.408706 22 O 4.475311 4.847074 4.955124 3.358803 1.175309 23 O 4.838014 5.336952 5.553578 1.356456 1.371566 21 22 23 21 O 0.000000 22 O 4.488141 0.000000 23 O 2.284063 2.272619 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820437 -0.755390 -1.275968 2 1 0 0.390802 -1.324020 -2.077289 3 6 0 0.740210 0.610538 -1.227488 4 1 0 0.267026 1.179816 -2.000466 5 6 0 -0.469386 0.719965 1.192592 6 1 0 -0.415385 1.166636 2.165516 7 6 0 -0.566131 -0.710719 1.165868 8 1 0 -0.571134 -1.229607 2.103991 9 6 0 1.438866 -1.394959 -0.200777 10 1 0 1.430891 -2.467451 -0.246277 11 6 0 1.182286 1.230177 -0.039458 12 1 0 1.068562 2.299495 -0.062486 13 6 0 2.738155 -0.767493 0.258625 14 1 0 3.076726 -1.240732 1.167999 15 1 0 3.470372 -0.937961 -0.516673 16 6 0 2.566329 0.767255 0.468479 17 1 0 2.753407 1.037102 1.495573 18 1 0 3.273561 1.277916 -0.167353 19 6 0 -1.669552 -1.049565 0.201543 20 6 0 -1.526608 1.177254 0.133087 21 8 0 -2.062031 -2.184106 -0.050927 22 8 0 -1.579318 2.271445 -0.292728 23 8 0 -2.142710 0.072215 -0.396539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2899059 0.8171236 0.6253921 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.2655697824 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.30D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000359 -0.002938 0.001950 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.537987295 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0025 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 -0.011250116 -0.004322884 0.004458526 2 1 -0.000527163 0.006824555 -0.000528572 3 6 0.010752433 -0.011764695 0.002343890 4 1 0.000749000 0.005975647 -0.000332832 5 6 0.037944128 -0.011537805 0.033721599 6 1 -0.015351810 -0.011579132 0.004198089 7 6 -0.022567298 -0.002363910 0.000829657 8 1 0.011315855 -0.011660478 0.002676799 9 6 0.013327538 0.004530356 0.023696530 10 1 0.001439890 0.008795240 -0.007782530 11 6 -0.022811529 0.011270847 0.003841580 12 1 -0.001161190 0.005076078 -0.006167906 13 6 -0.006581553 0.023187323 -0.018443518 14 1 0.000140065 -0.002941507 -0.002018401 15 1 0.004891382 -0.000236728 0.001716086 16 6 0.008679269 0.017803654 0.004435074 17 1 -0.002788372 0.002698762 -0.000018983 18 1 -0.003741832 -0.001054251 -0.002938568 19 6 0.093105548 -0.010193423 -0.016439536 20 6 0.001059022 -0.037867989 -0.052745843 21 8 -0.053056723 -0.002814833 -0.005409295 22 8 -0.030684659 0.018428022 0.027200936 23 8 -0.012881884 0.003747153 0.003707220 ------------------------------------------------------------------- Cartesian Forces: Max 0.093105548 RMS 0.019321034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051163005 RMS 0.009264713 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14734 -0.01916 -0.01011 0.00118 0.00347 Eigenvalues --- 0.00796 0.01175 0.01704 0.01807 0.01982 Eigenvalues --- 0.02183 0.02335 0.02538 0.02808 0.02987 Eigenvalues --- 0.03473 0.04137 0.04266 0.04341 0.04601 Eigenvalues --- 0.04751 0.05041 0.05297 0.05782 0.06354 Eigenvalues --- 0.06855 0.07013 0.07328 0.08191 0.09030 Eigenvalues --- 0.09143 0.10513 0.11375 0.12517 0.12769 Eigenvalues --- 0.13590 0.14028 0.14729 0.17957 0.19381 Eigenvalues --- 0.20309 0.21966 0.23089 0.26426 0.28229 Eigenvalues --- 0.28987 0.34203 0.37661 0.37931 0.39727 Eigenvalues --- 0.39774 0.39824 0.40073 0.40256 0.40520 Eigenvalues --- 0.40665 0.40687 0.40961 0.41649 0.45441 Eigenvalues --- 0.59011 0.62621 0.68559 Eigenvectors required to have negative eigenvalues: R8 R11 R22 R7 A25 1 0.69331 0.54893 0.16998 -0.15142 -0.12202 A19 R5 A23 D8 R24 1 -0.10835 -0.09614 0.08282 0.08152 -0.07988 RFO step: Lambda0=2.090732063D-02 Lambda=-7.63195599D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.04306015 RMS(Int)= 0.00162614 Iteration 2 RMS(Cart)= 0.00193545 RMS(Int)= 0.00075939 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00075939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02654 -0.00033 0.00000 -0.00061 -0.00061 2.02593 R2 2.58730 0.00541 0.00000 0.02322 0.02375 2.61105 R3 2.63719 0.01062 0.00000 -0.02438 -0.02437 2.61282 R4 2.02252 -0.00020 0.00000 0.00073 0.00073 2.02325 R5 2.66632 0.01032 0.00000 -0.02485 -0.02435 2.64197 R6 2.02563 -0.00081 0.00000 -0.00239 -0.00239 2.02325 R7 2.71025 0.00438 0.00000 -0.06782 -0.06780 2.64244 R8 4.01151 -0.03250 0.00000 0.10804 0.10835 4.11986 R9 2.95752 -0.02071 0.00000 -0.10285 -0.10260 2.85492 R10 2.02593 -0.00128 0.00000 -0.00460 -0.00460 2.02132 R11 4.76418 -0.03138 0.00000 0.07448 0.07379 4.83797 R12 2.84231 -0.01609 0.00000 -0.04410 -0.04395 2.79837 R13 2.02859 0.00125 0.00000 -0.00054 -0.00054 2.02806 R14 2.86149 -0.00024 0.00000 -0.00401 -0.00426 2.85724 R15 2.03258 0.00107 0.00000 -0.00038 -0.00038 2.03220 R16 2.92015 -0.01141 0.00000 -0.03129 -0.03087 2.88927 R17 2.04016 0.00162 0.00000 0.00144 0.00144 2.04160 R18 2.04081 0.00173 0.00000 0.00304 0.00304 2.04384 R19 2.94520 0.00240 0.00000 0.00400 0.00423 2.94943 R20 2.03770 0.00139 0.00000 0.00222 0.00222 2.03991 R21 2.03988 0.00184 0.00000 0.00314 0.00314 2.04302 R22 2.31826 -0.05116 0.00000 0.02497 0.02497 2.34323 R23 2.56333 0.01654 0.00000 0.02414 0.02353 2.58686 R24 2.22101 0.03539 0.00000 0.08106 0.08106 2.30208 R25 2.59188 0.00434 0.00000 0.00696 0.00640 2.59829 A1 2.13173 -0.00065 0.00000 -0.01143 -0.01121 2.12053 A2 2.10624 0.00038 0.00000 -0.00170 -0.00146 2.10478 A3 2.04418 0.00013 0.00000 0.01173 0.01081 2.05499 A4 2.13056 -0.00099 0.00000 -0.01187 -0.01195 2.11861 A5 2.03710 0.00144 0.00000 0.01283 0.01233 2.04943 A6 2.10953 -0.00088 0.00000 -0.00540 -0.00561 2.10392 A7 2.02194 0.00208 0.00000 0.03679 0.03690 2.05883 A8 1.96865 -0.00724 0.00000 -0.05913 -0.05937 1.90928 A9 2.12555 -0.00768 0.00000 -0.01881 -0.02184 2.10371 A10 1.85608 0.00559 0.00000 0.01525 0.01479 1.87087 A11 1.80626 0.01070 0.00000 0.03471 0.03509 1.84135 A12 1.63330 -0.00252 0.00000 -0.01292 -0.01319 1.62011 A13 2.05650 0.00636 0.00000 0.04926 0.04852 2.10501 A14 1.79999 0.00192 0.00000 0.00592 0.00520 1.80519 A15 1.86102 0.00364 0.00000 0.01810 0.01841 1.87943 A16 1.92485 -0.00697 0.00000 -0.06663 -0.06568 1.85917 A17 2.03596 -0.00359 0.00000 0.00584 0.00220 2.03816 A18 1.74644 -0.00229 0.00000 -0.02599 -0.02639 1.72006 A19 1.51160 0.00845 0.00000 0.00728 0.00866 1.52026 A20 2.00636 0.00365 0.00000 0.02690 0.02630 2.03266 A21 2.00874 -0.00014 0.00000 0.03098 0.02934 2.03808 A22 1.86317 -0.00004 0.00000 -0.01610 -0.01699 1.84617 A23 1.98829 -0.01788 0.00000 -0.07912 -0.07932 1.90897 A24 2.01887 0.00445 0.00000 0.01300 0.00971 2.02858 A25 1.71061 0.00696 0.00000 -0.00323 -0.00212 1.70849 A26 1.96649 0.00327 0.00000 0.02779 0.02674 1.99323 A27 2.01068 0.00131 0.00000 0.03305 0.03088 2.04156 A28 1.74072 0.00315 0.00000 -0.00559 -0.00576 1.73496 A29 2.01984 -0.01782 0.00000 -0.08658 -0.08656 1.93328 A30 1.98183 0.00273 0.00000 0.02018 0.01772 1.99956 A31 1.92090 -0.00016 0.00000 0.00204 0.00238 1.92328 A32 1.87397 -0.00281 0.00000 -0.01012 -0.01002 1.86395 A33 1.93297 0.00292 0.00000 0.01241 0.01148 1.94444 A34 1.89957 -0.00058 0.00000 -0.00599 -0.00612 1.89345 A35 1.93137 0.00070 0.00000 0.00573 0.00589 1.93726 A36 1.90377 -0.00024 0.00000 -0.00495 -0.00464 1.89913 A37 1.92782 0.00469 0.00000 0.01292 0.01274 1.94056 A38 1.97525 -0.00324 0.00000 -0.01171 -0.01188 1.96337 A39 1.82500 -0.00186 0.00000 0.00265 0.00285 1.82786 A40 1.93431 0.00069 0.00000 0.00706 0.00723 1.94154 A41 1.89052 -0.00006 0.00000 -0.00445 -0.00450 1.88602 A42 1.90604 -0.00032 0.00000 -0.00698 -0.00702 1.89902 A43 2.18340 0.02394 0.00000 0.04497 0.04493 2.22833 A44 1.93080 -0.01364 0.00000 -0.04076 -0.04077 1.89003 A45 2.16818 -0.01008 0.00000 -0.00365 -0.00372 2.16447 A46 2.15027 0.03247 0.00000 0.06288 0.06266 2.21293 A47 1.90651 -0.01244 0.00000 -0.02069 -0.02085 1.88566 A48 2.20188 -0.01797 0.00000 -0.03171 -0.03251 2.16937 A49 1.91702 0.01213 0.00000 0.01042 0.00965 1.92667 D1 -0.02880 0.00067 0.00000 0.00385 0.00367 -0.02513 D2 2.99623 -0.00350 0.00000 -0.03939 -0.03938 2.95685 D3 -3.12205 0.00402 0.00000 0.03686 0.03643 -3.08562 D4 -0.09702 -0.00015 0.00000 -0.00637 -0.00662 -0.10364 D5 -1.87913 -0.00367 0.00000 0.02996 0.02982 -1.84931 D6 -0.01319 0.00054 0.00000 0.01770 0.01737 0.00418 D7 2.39898 0.01216 0.00000 0.10989 0.11020 2.50919 D8 1.21487 -0.00699 0.00000 -0.00284 -0.00292 1.21195 D9 3.08082 -0.00279 0.00000 -0.01510 -0.01537 3.06544 D10 -0.79020 0.00883 0.00000 0.07709 0.07746 -0.71274 D11 -1.30037 0.01019 0.00000 0.02773 0.02781 -1.27256 D12 -3.11751 0.00262 0.00000 0.02850 0.02852 -3.08899 D13 0.85368 -0.00608 0.00000 -0.06285 -0.06365 0.79003 D14 1.72616 0.00607 0.00000 -0.01543 -0.01532 1.71084 D15 -0.09098 -0.00150 0.00000 -0.01466 -0.01461 -0.10560 D16 -2.40298 -0.01020 0.00000 -0.10601 -0.10678 -2.50976 D17 -0.00705 -0.00118 0.00000 -0.02109 -0.02124 -0.02829 D18 -2.13141 0.00245 0.00000 0.03011 0.03054 -2.10087 D19 2.32112 0.00306 0.00000 0.05048 0.05154 2.37266 D20 2.19570 -0.00471 0.00000 -0.06046 -0.06148 2.13423 D21 0.07134 -0.00108 0.00000 -0.00926 -0.00969 0.06165 D22 -1.75931 -0.00046 0.00000 0.01111 0.01130 -1.74800 D23 -2.37895 -0.00232 0.00000 -0.05867 -0.05939 -2.43834 D24 1.77987 0.00131 0.00000 -0.00748 -0.00760 1.77227 D25 -0.05078 0.00192 0.00000 0.01289 0.01339 -0.03739 D26 -3.04951 -0.00028 0.00000 0.00894 0.00874 -3.04077 D27 -1.04628 0.00563 0.00000 0.03576 0.03469 -1.01160 D28 1.08629 0.00208 0.00000 0.01278 0.01219 1.09848 D29 0.99909 -0.00216 0.00000 -0.00876 -0.00809 0.99100 D30 3.00232 0.00374 0.00000 0.01805 0.01785 3.02017 D31 -1.14829 0.00020 0.00000 -0.00493 -0.00465 -1.15294 D32 -0.83674 -0.01342 0.00000 -0.04333 -0.04290 -0.87964 D33 1.16649 -0.00751 0.00000 -0.01652 -0.01696 1.14953 D34 -2.98413 -0.01106 0.00000 -0.03950 -0.03946 -3.02358 D35 1.06393 -0.01334 0.00000 -0.11929 -0.11936 0.94457 D36 -2.30096 -0.00739 0.00000 -0.07830 -0.07756 -2.37852 D37 -2.90596 -0.00578 0.00000 -0.04491 -0.04569 -2.95165 D38 0.01233 0.00017 0.00000 -0.00392 -0.00390 0.00844 D39 -1.02523 0.00087 0.00000 -0.02764 -0.02904 -1.05427 D40 1.89306 0.00682 0.00000 0.01335 0.01276 1.90582 D41 -1.14733 0.00620 0.00000 0.02364 0.02363 -1.12369 D42 3.12770 -0.00019 0.00000 -0.00553 -0.00506 3.12264 D43 0.87734 0.00728 0.00000 0.04933 0.04813 0.92547 D44 2.92494 0.00125 0.00000 -0.00186 -0.00099 2.92395 D45 0.91678 -0.00514 0.00000 -0.03103 -0.02969 0.88709 D46 -1.33358 0.00232 0.00000 0.02383 0.02350 -1.31007 D47 0.77022 0.00988 0.00000 0.03638 0.03628 0.80650 D48 -1.23794 0.00349 0.00000 0.00721 0.00759 -1.23035 D49 2.79489 0.01096 0.00000 0.06207 0.06078 2.85567 D50 -3.10531 -0.00001 0.00000 -0.00880 -0.00905 -3.11436 D51 0.07800 -0.00521 0.00000 -0.02300 -0.02274 0.05526 D52 -0.76608 0.00949 0.00000 0.08507 0.08506 -0.68101 D53 2.41724 0.00428 0.00000 0.07088 0.07137 2.48861 D54 1.30886 -0.00225 0.00000 -0.01068 -0.00972 1.29914 D55 -1.79101 -0.00746 0.00000 -0.02488 -0.02341 -1.81442 D56 3.01034 -0.00412 0.00000 -0.05138 -0.05214 2.95820 D57 -1.20778 -0.00654 0.00000 -0.06334 -0.06396 -1.27174 D58 0.86910 -0.00687 0.00000 -0.06843 -0.06923 0.79987 D59 1.30288 -0.00479 0.00000 -0.03388 -0.03321 1.26967 D60 -2.91524 -0.00721 0.00000 -0.04584 -0.04503 -2.96028 D61 -0.83836 -0.00754 0.00000 -0.05093 -0.05030 -0.88866 D62 -0.86599 0.00722 0.00000 0.04747 0.04751 -0.81849 D63 1.19907 0.00480 0.00000 0.03550 0.03568 1.23475 D64 -3.00723 0.00447 0.00000 0.03041 0.03042 -2.97682 D65 -0.67825 0.00492 0.00000 0.06185 0.06237 -0.61588 D66 -2.85855 0.00278 0.00000 0.05123 0.05186 -2.80669 D67 1.35207 0.00606 0.00000 0.06423 0.06479 1.41686 D68 1.30162 0.00223 0.00000 0.01918 0.01912 1.32074 D69 -0.87868 0.00008 0.00000 0.00856 0.00861 -0.87007 D70 -2.95125 0.00337 0.00000 0.02156 0.02154 -2.92970 D71 -2.98304 -0.00410 0.00000 -0.03395 -0.03440 -3.01744 D72 1.11984 -0.00624 0.00000 -0.04457 -0.04491 1.07494 D73 -0.95272 -0.00296 0.00000 -0.03157 -0.03198 -0.98470 D74 -0.13713 0.00023 0.00000 -0.00039 -0.00002 -0.13715 D75 2.06629 0.00001 0.00000 -0.00077 -0.00051 2.06578 D76 -2.12625 0.00000 0.00000 -0.00789 -0.00765 -2.13390 D77 -2.27228 -0.00206 0.00000 -0.01544 -0.01524 -2.28752 D78 -0.06885 -0.00227 0.00000 -0.01582 -0.01574 -0.08459 D79 2.02179 -0.00229 0.00000 -0.02294 -0.02287 1.99891 D80 1.92166 -0.00162 0.00000 -0.00844 -0.00837 1.91329 D81 -2.15810 -0.00184 0.00000 -0.00882 -0.00886 -2.16696 D82 -0.06746 -0.00185 0.00000 -0.01595 -0.01600 -0.08346 D83 -0.07077 0.00482 0.00000 0.02057 0.02039 -0.05038 D84 3.11211 -0.00131 0.00000 0.00512 0.00587 3.11797 D85 0.03656 -0.00305 0.00000 -0.00946 -0.00965 0.02691 D86 2.94659 0.01124 0.00000 0.04827 0.04604 2.99263 Item Value Threshold Converged? Maximum Force 0.051163 0.000450 NO RMS Force 0.009265 0.000300 NO Maximum Displacement 0.202998 0.001800 NO RMS Displacement 0.043623 0.001200 NO Predicted change in Energy=-2.770751D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754872 0.820088 1.529095 2 1 0 -1.195965 0.928162 2.437550 3 6 0 -3.135820 0.865215 1.521423 4 1 0 -3.694796 0.987002 2.426422 5 6 0 -3.274693 3.015880 -0.181426 6 1 0 -3.771627 3.308705 -1.083432 7 6 0 -1.881653 3.127783 -0.134300 8 1 0 -1.333720 3.471126 -0.986362 9 6 0 -1.107124 0.728586 0.310997 10 1 0 -0.034918 0.767859 0.335368 11 6 0 -3.770625 0.943256 0.278229 12 1 0 -4.841279 1.027026 0.334377 13 6 0 -1.718759 -0.195117 -0.717972 14 1 0 -1.245163 -0.049730 -1.678057 15 1 0 -1.520948 -1.205781 -0.387532 16 6 0 -3.262913 0.008027 -0.819597 17 1 0 -3.550064 0.336178 -1.807083 18 1 0 -3.739928 -0.940366 -0.615071 19 6 0 -1.522092 3.721613 1.173730 20 6 0 -3.764977 3.508974 1.159795 21 8 0 -0.389784 4.006944 1.590890 22 8 0 -4.894470 3.409683 1.605230 23 8 0 -2.669979 3.885117 1.901414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072076 0.000000 3 C 1.381707 2.146227 0.000000 4 H 2.143912 2.499548 1.070658 0.000000 5 C 3.171315 3.941917 2.746695 3.330720 0.000000 6 H 4.133498 4.969741 3.627693 4.208952 1.070656 7 C 2.847527 3.452957 3.071411 3.798384 1.398322 8 H 3.678708 4.267179 4.040708 4.836594 2.150012 9 C 1.382647 2.137745 2.366306 3.352289 3.189443 10 H 2.094267 2.406844 3.321415 4.220810 3.977036 11 C 2.375520 3.360322 1.398069 2.149975 2.180137 12 H 3.316034 4.209682 2.084191 2.385933 2.583753 13 C 2.466020 3.390043 2.854339 3.897350 3.608228 14 H 3.361876 4.230475 3.827320 4.891039 3.969491 15 H 2.798629 3.555337 3.246682 4.177589 4.576081 16 C 2.906886 3.965845 2.496257 3.417828 3.074830 17 H 3.819289 4.889697 3.395649 4.285684 3.146330 18 H 3.411319 4.391087 2.861761 3.601037 4.007041 19 C 2.932459 3.083337 3.299093 3.710522 2.325106 20 C 3.377427 3.859154 2.741546 2.823050 1.510759 21 O 3.467468 3.293275 4.173248 4.554258 3.527891 22 O 4.070488 4.530964 3.094218 2.825412 2.443542 23 O 3.220317 3.347199 3.079157 3.118485 2.336552 6 7 8 9 10 6 H 0.000000 7 C 2.122636 0.000000 8 H 2.445239 1.069638 0.000000 9 C 3.962451 2.560143 3.042370 0.000000 10 H 4.736231 3.033193 3.277424 1.073202 0.000000 11 C 2.729371 2.917284 3.732000 2.672338 3.740258 12 H 2.891434 3.659538 4.474477 3.746135 4.813343 13 C 4.077326 3.377702 3.696164 1.511986 2.207298 14 H 4.244488 3.589553 3.589249 2.140366 2.487373 15 H 5.092191 4.355916 4.718804 2.097849 2.574126 16 C 3.350055 3.479998 3.967701 2.538675 3.511586 17 H 3.067356 3.657165 3.926024 3.257024 4.139166 18 H 4.274923 4.498240 5.038746 3.251870 4.189089 19 C 3.213360 1.480831 2.182711 3.142406 3.411627 20 C 2.252159 2.316656 3.243214 3.938934 4.701780 21 O 4.367653 2.444357 2.796487 3.591704 3.491982 22 O 2.915455 3.490343 4.404437 4.817396 5.675124 23 O 3.233448 2.310659 3.208774 3.864664 4.371881 11 12 13 14 15 11 C 0.000000 12 H 1.075393 0.000000 13 C 2.549208 3.514427 0.000000 14 H 3.345300 4.259265 1.080368 0.000000 15 H 3.181610 4.065855 1.081555 1.754413 0.000000 16 C 1.528936 2.204825 1.560771 2.193537 2.166668 17 H 2.183053 2.594293 2.195932 2.340543 2.917203 18 H 2.084937 2.446438 2.156643 2.854299 2.246351 19 C 3.684710 4.356870 4.354077 4.736286 5.168825 20 C 2.712951 2.828393 4.629612 5.202619 5.445990 21 O 4.747562 5.502231 4.975373 5.279611 5.689129 22 O 3.017817 2.700917 5.336383 6.005410 6.054276 23 O 3.535632 3.916482 4.941084 5.506881 5.698841 16 17 18 19 20 16 C 0.000000 17 H 1.079476 0.000000 18 H 1.081122 1.756846 0.000000 19 C 4.560102 4.945613 5.463759 0.000000 20 C 4.052986 4.349160 4.790346 2.252985 0.000000 21 O 5.482395 5.916766 6.369114 1.239983 3.438858 22 O 4.484755 4.785158 5.018529 3.414150 1.218206 23 O 4.773604 5.207924 5.546421 1.368906 1.374955 21 22 23 21 O 0.000000 22 O 4.544130 0.000000 23 O 2.304465 2.293931 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850100 -0.759322 -1.306668 2 1 0 0.393760 -1.326274 -2.093857 3 6 0 0.769826 0.619566 -1.270103 4 1 0 0.268136 1.169526 -2.039622 5 6 0 -0.488960 0.700523 1.169823 6 1 0 -0.398302 1.192984 2.116168 7 6 0 -0.567543 -0.695567 1.162063 8 1 0 -0.511437 -1.249298 2.075497 9 6 0 1.456229 -1.397248 -0.240192 10 1 0 1.443311 -2.470275 -0.254671 11 6 0 1.192643 1.258393 -0.100606 12 1 0 1.060362 2.325589 -0.108670 13 6 0 2.703143 -0.751480 0.320424 14 1 0 2.981763 -1.224142 1.251099 15 1 0 3.492730 -0.919447 -0.399367 16 6 0 2.512820 0.786112 0.509091 17 1 0 2.613055 1.068260 1.546209 18 1 0 3.277015 1.291375 -0.064965 19 6 0 -1.637150 -1.080614 0.213094 20 6 0 -1.506648 1.167858 0.155771 21 8 0 -2.034387 -2.223533 -0.058006 22 8 0 -1.634844 2.297455 -0.281953 23 8 0 -2.121664 0.057627 -0.373043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2621809 0.8228313 0.6260396 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.9179363030 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000260 0.002716 -0.004512 Ang= 0.60 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.557628157 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0026 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 -0.001633170 -0.002759557 -0.002374251 2 1 -0.000637186 0.006554809 -0.000529287 3 6 0.000697258 -0.005708432 -0.004870805 4 1 0.000633965 0.005660504 -0.000487320 5 6 0.025250980 0.001673063 0.013085969 6 1 -0.012560823 -0.015246589 0.002438901 7 6 -0.011666794 0.006984833 -0.006633213 8 1 0.008771066 -0.014098955 0.000364161 9 6 0.009414380 -0.004317826 0.023796297 10 1 0.000917319 0.007520857 -0.005799948 11 6 -0.017218640 -0.003330470 0.014019618 12 1 -0.000377290 0.006095136 -0.005203981 13 6 -0.005473375 0.019943146 -0.014125731 14 1 -0.000583167 -0.002174613 -0.001722061 15 1 0.003915230 -0.000124770 0.000535992 16 6 0.008164815 0.012889367 0.001397674 17 1 -0.001409344 0.001590079 -0.000081081 18 1 -0.002971475 -0.000559744 -0.003402947 19 6 0.092500723 -0.002064165 0.006621257 20 6 -0.057370136 -0.032102085 0.001218286 21 8 -0.071440773 -0.009405416 -0.016918917 22 8 0.040542324 0.020280016 -0.009710520 23 8 -0.007465885 0.002700810 0.008381908 ------------------------------------------------------------------- Cartesian Forces: Max 0.092500723 RMS 0.018956274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073093354 RMS 0.008453774 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15716 -0.02360 -0.01141 0.00118 0.00357 Eigenvalues --- 0.00805 0.01168 0.01702 0.01783 0.01979 Eigenvalues --- 0.02245 0.02322 0.02574 0.02791 0.02968 Eigenvalues --- 0.03515 0.04114 0.04247 0.04579 0.04722 Eigenvalues --- 0.04930 0.05032 0.05236 0.05742 0.06304 Eigenvalues --- 0.06800 0.07182 0.07892 0.08195 0.09102 Eigenvalues --- 0.09136 0.11125 0.11773 0.12589 0.12959 Eigenvalues --- 0.13495 0.13959 0.15477 0.18673 0.19554 Eigenvalues --- 0.20258 0.21872 0.22889 0.26409 0.28365 Eigenvalues --- 0.28948 0.34445 0.37670 0.37931 0.39696 Eigenvalues --- 0.39786 0.40012 0.40151 0.40505 0.40616 Eigenvalues --- 0.40663 0.40957 0.41555 0.43561 0.46088 Eigenvalues --- 0.59112 0.65776 0.69319 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R24 A25 1 0.69561 0.54096 -0.15843 -0.12958 -0.11749 R22 R5 A19 R3 D8 1 0.11563 -0.10489 -0.10193 -0.08827 0.08092 RFO step: Lambda0=4.582650977D-03 Lambda=-7.76096503D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.05633134 RMS(Int)= 0.00203685 Iteration 2 RMS(Cart)= 0.00249842 RMS(Int)= 0.00077904 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00077903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02593 -0.00012 0.00000 -0.00022 -0.00022 2.02571 R2 2.61105 0.00874 0.00000 0.02356 0.02367 2.63472 R3 2.61282 0.00229 0.00000 -0.02593 -0.02603 2.58680 R4 2.02325 -0.00010 0.00000 0.00173 0.00173 2.02498 R5 2.64197 0.00023 0.00000 -0.03430 -0.03409 2.60788 R6 2.02325 -0.00039 0.00000 -0.00045 -0.00045 2.02280 R7 2.64244 0.00396 0.00000 -0.04634 -0.04651 2.59593 R8 4.11986 -0.01913 0.00000 0.08699 0.08738 4.20725 R9 2.85492 -0.00421 0.00000 0.04945 0.04959 2.90451 R10 2.02132 -0.00032 0.00000 -0.00145 -0.00145 2.01987 R11 4.83797 -0.02106 0.00000 -0.06990 -0.07048 4.76749 R12 2.79837 -0.00442 0.00000 0.03107 0.03098 2.82935 R13 2.02806 0.00106 0.00000 0.00029 0.00029 2.02834 R14 2.85724 0.00125 0.00000 0.00138 0.00071 2.85795 R15 2.03220 0.00058 0.00000 -0.00065 -0.00065 2.03155 R16 2.88927 -0.00449 0.00000 -0.01004 -0.00919 2.88008 R17 2.04160 0.00098 0.00000 0.00091 0.00091 2.04251 R18 2.04384 0.00100 0.00000 0.00203 0.00203 2.04587 R19 2.94943 0.00216 0.00000 -0.00085 -0.00062 2.94881 R20 2.03991 0.00093 0.00000 0.00192 0.00192 2.04183 R21 2.04302 0.00116 0.00000 0.00235 0.00235 2.04538 R22 2.34323 -0.07309 0.00000 -0.12628 -0.12628 2.21695 R23 2.58686 0.01090 0.00000 0.02207 0.02194 2.60879 R24 2.30208 -0.04279 0.00000 -0.07310 -0.07310 2.22898 R25 2.59829 0.00239 0.00000 0.02733 0.02732 2.62561 A1 2.12053 -0.00082 0.00000 -0.01158 -0.01149 2.10904 A2 2.10478 0.00018 0.00000 0.00305 0.00319 2.10797 A3 2.05499 0.00044 0.00000 0.00568 0.00476 2.05975 A4 2.11861 -0.00084 0.00000 -0.01193 -0.01187 2.10674 A5 2.04943 0.00147 0.00000 0.01072 0.01011 2.05955 A6 2.10392 -0.00107 0.00000 -0.00409 -0.00417 2.09975 A7 2.05883 0.00335 0.00000 0.05308 0.05306 2.11190 A8 1.90928 -0.00739 0.00000 -0.07057 -0.07053 1.83875 A9 2.10371 -0.00391 0.00000 -0.01161 -0.01399 2.08971 A10 1.87087 0.00361 0.00000 0.00282 0.00226 1.87313 A11 1.84135 0.00530 0.00000 0.01236 0.01197 1.85331 A12 1.62011 -0.00170 0.00000 -0.00073 -0.00010 1.62001 A13 2.10501 0.00529 0.00000 0.04347 0.04276 2.14777 A14 1.80519 0.00151 0.00000 0.01837 0.01773 1.82293 A15 1.87943 0.00037 0.00000 0.01117 0.01120 1.89063 A16 1.85917 -0.00668 0.00000 -0.07670 -0.07563 1.78354 A17 2.03816 -0.00024 0.00000 0.01169 0.00813 2.04629 A18 1.72006 -0.00213 0.00000 -0.02958 -0.03004 1.69001 A19 1.52026 0.00558 0.00000 0.03579 0.03759 1.55785 A20 2.03266 0.00264 0.00000 0.02223 0.02210 2.05476 A21 2.03808 0.00058 0.00000 0.02954 0.02920 2.06728 A22 1.84617 -0.00077 0.00000 -0.02235 -0.02394 1.82224 A23 1.90897 -0.01372 0.00000 -0.08030 -0.08183 1.82713 A24 2.02858 0.00287 0.00000 -0.00300 -0.00608 2.02249 A25 1.70849 0.00430 0.00000 0.00427 0.00524 1.71373 A26 1.99323 0.00219 0.00000 0.02611 0.02484 2.01806 A27 2.04156 0.00188 0.00000 0.03569 0.03373 2.07529 A28 1.73496 0.00153 0.00000 0.00207 0.00170 1.73666 A29 1.93328 -0.01428 0.00000 -0.10758 -0.10751 1.82577 A30 1.99956 0.00245 0.00000 0.01410 0.01099 2.01055 A31 1.92328 0.00001 0.00000 0.00405 0.00468 1.92796 A32 1.86395 -0.00191 0.00000 -0.00727 -0.00703 1.85692 A33 1.94444 0.00239 0.00000 0.01020 0.00859 1.95303 A34 1.89345 -0.00054 0.00000 -0.00830 -0.00852 1.88493 A35 1.93726 0.00061 0.00000 0.00475 0.00502 1.94228 A36 1.89913 -0.00075 0.00000 -0.00456 -0.00399 1.89514 A37 1.94056 0.00265 0.00000 0.00379 0.00393 1.94449 A38 1.96337 -0.00175 0.00000 -0.00861 -0.00886 1.95450 A39 1.82786 -0.00084 0.00000 0.01233 0.01250 1.84035 A40 1.94154 0.00058 0.00000 0.00463 0.00460 1.94614 A41 1.88602 -0.00008 0.00000 -0.00207 -0.00216 1.88386 A42 1.89902 -0.00068 0.00000 -0.00991 -0.00986 1.88916 A43 2.22833 0.01494 0.00000 0.03699 0.03701 2.26534 A44 1.89003 -0.00431 0.00000 -0.00532 -0.00542 1.88461 A45 2.16447 -0.01053 0.00000 -0.03134 -0.03133 2.13313 A46 2.21293 0.01750 0.00000 0.02898 0.02878 2.24171 A47 1.88566 -0.00516 0.00000 -0.01634 -0.01617 1.86949 A48 2.16937 -0.01125 0.00000 -0.00802 -0.00834 2.16103 A49 1.92667 0.00401 0.00000 -0.00091 -0.00084 1.92583 D1 -0.02513 0.00045 0.00000 0.00720 0.00704 -0.01809 D2 2.95685 -0.00275 0.00000 -0.03046 -0.03067 2.92619 D3 -3.08562 0.00330 0.00000 0.04705 0.04661 -3.03901 D4 -0.10364 0.00010 0.00000 0.00939 0.00891 -0.09473 D5 -1.84931 -0.00185 0.00000 0.03222 0.03185 -1.81746 D6 0.00418 0.00034 0.00000 0.02724 0.02701 0.03119 D7 2.50919 0.01065 0.00000 0.10029 0.10053 2.60972 D8 1.21195 -0.00472 0.00000 -0.00797 -0.00841 1.20354 D9 3.06544 -0.00253 0.00000 -0.01295 -0.01325 3.05219 D10 -0.71274 0.00778 0.00000 0.06011 0.06027 -0.65247 D11 -1.27256 0.00712 0.00000 0.04223 0.04260 -1.22995 D12 -3.08899 0.00270 0.00000 0.03110 0.03140 -3.05760 D13 0.79003 -0.00643 0.00000 -0.06891 -0.06958 0.72044 D14 1.71084 0.00397 0.00000 0.00413 0.00431 1.71515 D15 -0.10560 -0.00046 0.00000 -0.00700 -0.00690 -0.11250 D16 -2.50976 -0.00958 0.00000 -0.10701 -0.10788 -2.61765 D17 -0.02829 -0.00074 0.00000 -0.01255 -0.01234 -0.04063 D18 -2.10087 0.00361 0.00000 0.04689 0.04736 -2.05351 D19 2.37266 0.00525 0.00000 0.06867 0.06984 2.44250 D20 2.13423 -0.00520 0.00000 -0.06649 -0.06773 2.06650 D21 0.06165 -0.00085 0.00000 -0.00705 -0.00803 0.05363 D22 -1.74800 0.00079 0.00000 0.01473 0.01445 -1.73356 D23 -2.43834 -0.00403 0.00000 -0.06203 -0.06285 -2.50119 D24 1.77227 0.00032 0.00000 -0.00259 -0.00315 1.76912 D25 -0.03739 0.00196 0.00000 0.01919 0.01933 -0.01806 D26 -3.04077 0.00000 0.00000 0.01037 0.01069 -3.03007 D27 -1.01160 0.00373 0.00000 0.03912 0.03836 -0.97324 D28 1.09848 0.00137 0.00000 0.01126 0.01082 1.10929 D29 0.99100 -0.00171 0.00000 -0.01034 -0.00991 0.98109 D30 3.02017 0.00202 0.00000 0.01840 0.01776 3.03793 D31 -1.15294 -0.00034 0.00000 -0.00946 -0.00979 -1.16272 D32 -0.87964 -0.00727 0.00000 -0.02357 -0.02287 -0.90252 D33 1.14953 -0.00354 0.00000 0.00517 0.00479 1.15432 D34 -3.02358 -0.00590 0.00000 -0.02269 -0.02275 -3.04633 D35 0.94457 -0.01226 0.00000 -0.12464 -0.12420 0.82038 D36 -2.37852 -0.00756 0.00000 -0.09913 -0.09844 -2.47696 D37 -2.95165 -0.00498 0.00000 -0.03988 -0.04018 -2.99183 D38 0.00844 -0.00027 0.00000 -0.01437 -0.01442 -0.00598 D39 -1.05427 -0.00095 0.00000 -0.03534 -0.03605 -1.09033 D40 1.90582 0.00376 0.00000 -0.00983 -0.01030 1.89553 D41 -1.12369 0.00493 0.00000 0.02731 0.02756 -1.09613 D42 3.12264 0.00062 0.00000 -0.00436 -0.00375 3.11889 D43 0.92547 0.00589 0.00000 0.06201 0.06022 0.98570 D44 2.92395 0.00145 0.00000 0.00708 0.00826 2.93221 D45 0.88709 -0.00286 0.00000 -0.02459 -0.02305 0.86404 D46 -1.31007 0.00241 0.00000 0.04178 0.04092 -1.26915 D47 0.80650 0.00503 0.00000 0.03452 0.03413 0.84063 D48 -1.23035 0.00072 0.00000 0.00284 0.00282 -1.22754 D49 2.85567 0.00600 0.00000 0.06921 0.06679 2.92246 D50 -3.11436 -0.00002 0.00000 -0.00556 -0.00585 -3.12020 D51 0.05526 -0.00350 0.00000 -0.01830 -0.01842 0.03684 D52 -0.68101 0.00838 0.00000 0.08750 0.08755 -0.59346 D53 2.48861 0.00489 0.00000 0.07476 0.07498 2.56359 D54 1.29914 -0.00094 0.00000 -0.01702 -0.01621 1.28293 D55 -1.81442 -0.00442 0.00000 -0.02975 -0.02878 -1.84321 D56 2.95820 -0.00457 0.00000 -0.04624 -0.04677 2.91143 D57 -1.27174 -0.00631 0.00000 -0.05814 -0.05845 -1.33020 D58 0.79987 -0.00705 0.00000 -0.06241 -0.06283 0.73704 D59 1.26967 -0.00393 0.00000 -0.05706 -0.05615 1.21352 D60 -2.96028 -0.00567 0.00000 -0.06896 -0.06783 -3.02811 D61 -0.88866 -0.00640 0.00000 -0.07323 -0.07221 -0.96087 D62 -0.81849 0.00564 0.00000 0.03583 0.03543 -0.78306 D63 1.23475 0.00390 0.00000 0.02393 0.02375 1.25850 D64 -2.97682 0.00317 0.00000 0.01966 0.01937 -2.95745 D65 -0.61588 0.00529 0.00000 0.05825 0.05879 -0.55709 D66 -2.80669 0.00378 0.00000 0.05577 0.05645 -2.75024 D67 1.41686 0.00601 0.00000 0.06461 0.06533 1.48219 D68 1.32074 0.00203 0.00000 0.01088 0.01034 1.33108 D69 -0.87007 0.00053 0.00000 0.00840 0.00800 -0.86207 D70 -2.92970 0.00275 0.00000 0.01724 0.01688 -2.91283 D71 -3.01744 -0.00376 0.00000 -0.04712 -0.04743 -3.06487 D72 1.07494 -0.00527 0.00000 -0.04960 -0.04977 1.02516 D73 -0.98470 -0.00304 0.00000 -0.04076 -0.04089 -1.02559 D74 -0.13715 0.00024 0.00000 0.00263 0.00309 -0.13406 D75 2.06578 0.00041 0.00000 -0.00228 -0.00205 2.06373 D76 -2.13390 -0.00013 0.00000 -0.01298 -0.01278 -2.14668 D77 -2.28752 -0.00192 0.00000 -0.01332 -0.01293 -2.30045 D78 -0.08459 -0.00176 0.00000 -0.01822 -0.01808 -0.10267 D79 1.99891 -0.00229 0.00000 -0.02892 -0.02880 1.97011 D80 1.91329 -0.00116 0.00000 -0.00311 -0.00296 1.91033 D81 -2.16696 -0.00099 0.00000 -0.00801 -0.00811 -2.17507 D82 -0.08346 -0.00152 0.00000 -0.01871 -0.01883 -0.10229 D83 -0.05038 0.00317 0.00000 0.00947 0.00933 -0.04106 D84 3.11797 -0.00065 0.00000 -0.00403 -0.00340 3.11457 D85 0.02691 -0.00188 0.00000 0.00309 0.00293 0.02984 D86 2.99263 0.00637 0.00000 0.03262 0.03205 3.02468 Item Value Threshold Converged? Maximum Force 0.073093 0.000450 NO RMS Force 0.008454 0.000300 NO Maximum Displacement 0.282046 0.001800 NO RMS Displacement 0.057185 0.001200 NO Predicted change in Energy=-3.490375D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761215 0.804009 1.566124 2 1 0 -1.214809 0.954257 2.476050 3 6 0 -3.155275 0.824290 1.557909 4 1 0 -3.705707 0.974210 2.465004 5 6 0 -3.260044 2.979757 -0.196953 6 1 0 -3.803353 3.191102 -1.094696 7 6 0 -1.890053 3.073847 -0.160249 8 1 0 -1.299521 3.321874 -1.015958 9 6 0 -1.112138 0.731687 0.363094 10 1 0 -0.041039 0.801006 0.368548 11 6 0 -3.795221 0.885600 0.336767 12 1 0 -4.865314 0.980591 0.376866 13 6 0 -1.712667 -0.124848 -0.729129 14 1 0 -1.239680 0.086066 -1.677830 15 1 0 -1.493463 -1.152164 -0.467113 16 6 0 -3.261174 0.046195 -0.817785 17 1 0 -3.561783 0.440790 -1.777675 18 1 0 -3.711886 -0.930392 -0.696737 19 6 0 -1.495285 3.688769 1.146546 20 6 0 -3.763549 3.531204 1.146463 21 8 0 -0.430238 3.957125 1.558809 22 8 0 -4.858348 3.507639 1.584798 23 8 0 -2.644407 3.903618 1.880833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071961 0.000000 3 C 1.394231 2.150647 0.000000 4 H 2.148954 2.491003 1.071575 0.000000 5 C 3.176288 3.928178 2.781467 3.362566 0.000000 6 H 4.116856 4.945125 3.613602 4.194712 1.070418 7 C 2.854668 3.449447 3.100542 3.820605 1.373708 8 H 3.635926 4.219823 4.038136 4.839252 2.152084 9 C 1.368873 2.127125 2.368664 3.347155 3.159267 10 H 2.095997 2.417185 3.333704 4.225508 3.927943 11 C 2.378057 3.352577 1.380028 2.131961 2.226379 12 H 3.328806 4.211111 2.084113 2.388524 2.627323 13 C 2.476554 3.418406 2.865750 3.922068 3.509438 14 H 3.363135 4.243712 3.832034 4.902363 3.827311 15 H 2.834142 3.629996 3.281570 4.244149 4.501840 16 C 2.916708 3.982655 2.502113 3.440280 2.998536 17 H 3.815097 4.885296 3.382077 4.278502 3.006008 18 H 3.454534 4.455769 2.910697 3.691091 3.967771 19 C 2.927219 3.053491 3.336169 3.740739 2.328532 20 C 3.409260 3.860639 2.804759 2.877519 1.537003 21 O 3.422528 3.236371 4.152166 4.521910 3.470699 22 O 4.111228 4.537562 3.178292 2.919179 2.451097 23 O 3.238309 3.331181 3.138077 3.170023 2.355785 6 7 8 9 10 6 H 0.000000 7 C 2.132523 0.000000 8 H 2.508481 1.068871 0.000000 9 C 3.926387 2.522846 2.940402 0.000000 10 H 4.691337 2.977294 3.139332 1.073353 0.000000 11 C 2.713760 2.943656 3.740831 2.687623 3.755269 12 H 2.860003 3.677280 4.487366 3.761446 4.827623 13 C 3.937020 3.253727 3.483224 1.512362 2.203733 14 H 4.068625 3.413630 3.303348 2.144403 2.477003 15 H 4.959174 4.255657 4.511747 2.093693 2.573468 16 C 3.203292 3.388067 3.823275 2.546121 3.513743 17 H 2.844123 3.513366 3.741483 3.266233 4.139042 18 H 4.141672 4.431797 4.899304 3.262582 4.196152 19 C 3.255459 1.497225 2.202126 3.083007 3.325550 20 C 2.267167 2.329519 3.285014 3.934583 4.681475 21 O 4.359562 2.422066 2.790811 3.506875 3.395480 22 O 2.897050 3.470467 4.411768 4.820017 5.657878 23 O 3.271789 2.328859 3.246312 3.835691 4.323277 11 12 13 14 15 11 C 0.000000 12 H 1.075049 0.000000 13 C 2.548366 3.519147 0.000000 14 H 3.350917 4.262296 1.080850 0.000000 15 H 3.177545 4.078029 1.082627 1.750273 0.000000 16 C 1.524073 2.207612 1.560445 2.197203 2.164217 17 H 2.173296 2.575388 2.199687 2.351162 2.921133 18 H 2.091149 2.476868 2.155650 2.847373 2.241274 19 C 3.715266 4.391325 4.255477 4.584965 5.102797 20 C 2.766918 2.883019 4.592459 5.120110 5.448932 21 O 4.717071 5.470525 4.851988 5.110395 5.598183 22 O 3.092395 2.800914 5.333341 5.953710 6.102995 23 O 3.580076 3.967170 4.889640 5.404724 5.691964 16 17 18 19 20 16 C 0.000000 17 H 1.080490 0.000000 18 H 1.082366 1.752454 0.000000 19 C 4.499478 4.834341 5.444967 0.000000 20 C 4.031866 4.259338 4.827619 2.273729 0.000000 21 O 5.381243 5.770903 6.304326 1.173159 3.385616 22 O 4.506103 4.732110 5.120146 3.396331 1.179525 23 O 4.747911 5.120297 5.581311 1.380514 1.389413 21 22 23 21 O 0.000000 22 O 4.450940 0.000000 23 O 2.238103 2.268473 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862684 -0.744758 -1.342112 2 1 0 0.376802 -1.309289 -2.113035 3 6 0 0.786610 0.647216 -1.319670 4 1 0 0.254223 1.178513 -2.082926 5 6 0 -0.462753 0.685562 1.165119 6 1 0 -0.311187 1.231707 2.073165 7 6 0 -0.503613 -0.687537 1.163698 8 1 0 -0.353111 -1.276243 2.043050 9 6 0 1.449955 -1.373829 -0.277596 10 1 0 1.431400 -2.446864 -0.259247 11 6 0 1.203178 1.300576 -0.177712 12 1 0 1.053402 2.365115 -0.170247 13 6 0 2.651693 -0.723201 0.370284 14 1 0 2.868978 -1.191658 1.319794 15 1 0 3.489926 -0.902776 -0.290927 16 6 0 2.464466 0.817856 0.528641 17 1 0 2.485149 1.114714 1.567345 18 1 0 3.284950 1.307343 0.019990 19 6 0 -1.582138 -1.125412 0.222033 20 6 0 -1.537733 1.147249 0.168303 21 8 0 -1.949014 -2.206258 -0.049028 22 8 0 -1.743764 2.236017 -0.235944 23 8 0 -2.129050 0.003629 -0.354139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658224 0.8294754 0.6360525 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7798573201 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.67D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.000125 -0.001862 -0.009600 Ang= -1.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.579578873 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184750 -0.002093874 -0.002851743 2 1 -0.000497502 0.005129821 -0.000510202 3 6 -0.001580133 -0.001792555 -0.004376418 4 1 0.000628847 0.004178614 -0.000520969 5 6 0.012689965 0.018067244 0.019650843 6 1 -0.008873687 -0.015247191 0.002699523 7 6 -0.006250575 0.013435792 -0.000435423 8 1 0.006323554 -0.013771164 0.000553158 9 6 0.010304488 -0.007114104 0.016341239 10 1 0.000608668 0.006214376 -0.003338912 11 6 -0.015119690 -0.011210177 0.011967935 12 1 -0.000306965 0.005440645 -0.004374262 13 6 -0.004893015 0.015491658 -0.008979109 14 1 -0.000751571 -0.000935805 -0.001339801 15 1 0.002989275 -0.000174630 -0.000121574 16 6 0.006373312 0.009744767 0.001363955 17 1 -0.000653159 0.001200305 0.000062534 18 1 -0.002631599 0.000094556 -0.002607288 19 6 -0.014672431 -0.022896944 -0.022337821 20 6 0.016060950 -0.028173723 -0.021262846 21 8 0.034951650 0.013333616 0.014087805 22 8 -0.020620158 0.013378371 0.009647548 23 8 -0.014264973 -0.002299599 -0.003318171 ------------------------------------------------------------------- Cartesian Forces: Max 0.034951650 RMS 0.011106583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039731365 RMS 0.005480406 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16243 -0.02439 -0.00682 0.00119 0.00356 Eigenvalues --- 0.00817 0.01217 0.01701 0.01779 0.02004 Eigenvalues --- 0.02222 0.02312 0.02549 0.02788 0.02955 Eigenvalues --- 0.03466 0.04097 0.04217 0.04597 0.04704 Eigenvalues --- 0.04852 0.04930 0.05146 0.05783 0.06231 Eigenvalues --- 0.06741 0.07135 0.07856 0.08171 0.09025 Eigenvalues --- 0.09107 0.11199 0.11822 0.12477 0.12948 Eigenvalues --- 0.13378 0.13857 0.15318 0.18637 0.19621 Eigenvalues --- 0.20203 0.21777 0.23932 0.26327 0.28345 Eigenvalues --- 0.28898 0.34996 0.37680 0.37934 0.39653 Eigenvalues --- 0.39784 0.40015 0.40154 0.40504 0.40615 Eigenvalues --- 0.40661 0.40956 0.41482 0.44674 0.57124 Eigenvalues --- 0.59304 0.69245 0.70284 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.70374 0.50303 -0.16412 0.13802 -0.11529 A25 R5 D16 R3 A19 1 -0.11335 -0.10760 -0.09159 -0.09042 -0.08884 RFO step: Lambda0=2.100568043D-04 Lambda=-5.61626640D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.06708837 RMS(Int)= 0.00194846 Iteration 2 RMS(Cart)= 0.00211746 RMS(Int)= 0.00073994 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00073994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02571 0.00003 0.00000 -0.00016 -0.00016 2.02555 R2 2.63472 0.00931 0.00000 0.01454 0.01476 2.64947 R3 2.58680 0.00154 0.00000 -0.00516 -0.00505 2.58174 R4 2.02498 -0.00018 0.00000 0.00134 0.00134 2.02632 R5 2.60788 -0.00040 0.00000 -0.01809 -0.01799 2.58989 R6 2.02280 -0.00077 0.00000 -0.00381 -0.00381 2.01899 R7 2.59593 0.00495 0.00000 -0.00373 -0.00349 2.59244 R8 4.20725 -0.00967 0.00000 0.04016 0.04057 4.24782 R9 2.90451 -0.01674 0.00000 -0.06143 -0.06115 2.84337 R10 2.01987 -0.00014 0.00000 -0.00273 -0.00273 2.01714 R11 4.76749 -0.01344 0.00000 -0.18247 -0.18301 4.58448 R12 2.82935 -0.00909 0.00000 -0.02973 -0.02978 2.79956 R13 2.02834 0.00099 0.00000 0.00031 0.00031 2.02865 R14 2.85795 0.00123 0.00000 0.00219 0.00124 2.85919 R15 2.03155 0.00062 0.00000 -0.00103 -0.00103 2.03051 R16 2.88008 -0.00313 0.00000 -0.01393 -0.01299 2.86709 R17 2.04251 0.00066 0.00000 0.00106 0.00106 2.04357 R18 2.04587 0.00074 0.00000 0.00198 0.00198 2.04785 R19 2.94881 0.00184 0.00000 -0.00340 -0.00341 2.94541 R20 2.04183 0.00056 0.00000 0.00148 0.00148 2.04331 R21 2.04538 0.00072 0.00000 0.00229 0.00229 2.04767 R22 2.21695 0.03973 0.00000 0.06737 0.06737 2.28431 R23 2.60879 0.00979 0.00000 0.00703 0.00662 2.61541 R24 2.22898 0.02246 0.00000 0.04464 0.04464 2.27362 R25 2.62561 -0.00422 0.00000 -0.00579 -0.00602 2.61959 A1 2.10904 -0.00055 0.00000 -0.00845 -0.00850 2.10054 A2 2.10797 -0.00023 0.00000 0.00082 0.00090 2.10887 A3 2.05975 0.00056 0.00000 0.00360 0.00296 2.06271 A4 2.10674 -0.00062 0.00000 -0.01010 -0.00989 2.09685 A5 2.05955 0.00088 0.00000 0.00967 0.00911 2.06866 A6 2.09975 -0.00060 0.00000 -0.00379 -0.00375 2.09600 A7 2.11190 0.00236 0.00000 0.04621 0.04558 2.15747 A8 1.83875 -0.00618 0.00000 -0.07114 -0.07096 1.76779 A9 2.08971 -0.00296 0.00000 -0.00574 -0.00852 2.08119 A10 1.87313 0.00245 0.00000 -0.00312 -0.00350 1.86964 A11 1.85331 0.00514 0.00000 0.01740 0.01683 1.87015 A12 1.62001 -0.00243 0.00000 -0.00630 -0.00548 1.61454 A13 2.14777 0.00360 0.00000 0.03756 0.03684 2.18461 A14 1.82293 0.00110 0.00000 0.02466 0.02409 1.84702 A15 1.89063 0.00105 0.00000 -0.00001 0.00042 1.89105 A16 1.78354 -0.00535 0.00000 -0.07474 -0.07352 1.71002 A17 2.04629 -0.00045 0.00000 0.01522 0.01215 2.05844 A18 1.69001 -0.00221 0.00000 -0.02976 -0.03043 1.65958 A19 1.55785 0.00410 0.00000 0.05502 0.05617 1.61401 A20 2.05476 0.00224 0.00000 0.01743 0.01772 2.07248 A21 2.06728 -0.00026 0.00000 0.01464 0.01499 2.08227 A22 1.82224 -0.00111 0.00000 -0.02881 -0.02998 1.79225 A23 1.82713 -0.01026 0.00000 -0.07728 -0.07883 1.74830 A24 2.02249 0.00211 0.00000 -0.00140 -0.00387 2.01862 A25 1.71373 0.00261 0.00000 0.00746 0.00752 1.72124 A26 2.01806 0.00214 0.00000 0.02590 0.02499 2.04305 A27 2.07529 0.00114 0.00000 0.02535 0.02366 2.09895 A28 1.73666 0.00096 0.00000 0.00354 0.00313 1.73979 A29 1.82577 -0.01072 0.00000 -0.10761 -0.10715 1.71862 A30 2.01055 0.00131 0.00000 0.01015 0.00716 2.01771 A31 1.92796 -0.00029 0.00000 0.00280 0.00342 1.93138 A32 1.85692 -0.00120 0.00000 -0.00571 -0.00550 1.85142 A33 1.95303 0.00214 0.00000 0.00945 0.00798 1.96101 A34 1.88493 -0.00030 0.00000 -0.00760 -0.00781 1.87711 A35 1.94228 0.00025 0.00000 0.00171 0.00195 1.94423 A36 1.89514 -0.00077 0.00000 -0.00172 -0.00117 1.89397 A37 1.94449 0.00237 0.00000 0.00575 0.00642 1.95091 A38 1.95450 -0.00130 0.00000 -0.00964 -0.01004 1.94446 A39 1.84035 -0.00095 0.00000 0.01028 0.01024 1.85059 A40 1.94614 -0.00004 0.00000 -0.00064 -0.00082 1.94531 A41 1.88386 0.00029 0.00000 0.00321 0.00293 1.88679 A42 1.88916 -0.00044 0.00000 -0.00835 -0.00822 1.88094 A43 2.26534 0.00661 0.00000 0.00665 0.00666 2.27199 A44 1.88461 -0.00869 0.00000 -0.01730 -0.01734 1.86727 A45 2.13313 0.00211 0.00000 0.01076 0.01076 2.14389 A46 2.24171 0.01049 0.00000 0.01779 0.01740 2.25911 A47 1.86949 -0.00391 0.00000 -0.01033 -0.01003 1.85947 A48 2.16103 -0.00581 0.00000 -0.00258 -0.00302 2.15801 A49 1.92583 0.00651 0.00000 0.01062 0.01041 1.93624 D1 -0.01809 0.00026 0.00000 0.00760 0.00737 -0.01072 D2 2.92619 -0.00178 0.00000 -0.01682 -0.01726 2.90893 D3 -3.03901 0.00244 0.00000 0.04510 0.04465 -2.99437 D4 -0.09473 0.00040 0.00000 0.02067 0.02001 -0.07472 D5 -1.81746 -0.00111 0.00000 0.02349 0.02282 -1.79464 D6 0.03119 0.00016 0.00000 0.02296 0.02300 0.05420 D7 2.60972 0.00839 0.00000 0.07912 0.07908 2.68880 D8 1.20354 -0.00331 0.00000 -0.01465 -0.01532 1.18822 D9 3.05219 -0.00204 0.00000 -0.01518 -0.01514 3.03706 D10 -0.65247 0.00619 0.00000 0.04098 0.04094 -0.61153 D11 -1.22995 0.00509 0.00000 0.04999 0.05015 -1.17980 D12 -3.05760 0.00202 0.00000 0.03484 0.03521 -3.02239 D13 0.72044 -0.00566 0.00000 -0.06502 -0.06547 0.65497 D14 1.71515 0.00306 0.00000 0.02491 0.02481 1.73996 D15 -0.11250 -0.00002 0.00000 0.00976 0.00987 -0.10263 D16 -2.61765 -0.00769 0.00000 -0.09010 -0.09081 -2.70846 D17 -0.04063 -0.00029 0.00000 -0.00005 0.00053 -0.04010 D18 -2.05351 0.00377 0.00000 0.05650 0.05693 -1.99658 D19 2.44250 0.00543 0.00000 0.07966 0.08102 2.52352 D20 2.06650 -0.00490 0.00000 -0.06706 -0.06825 1.99825 D21 0.05363 -0.00083 0.00000 -0.01052 -0.01185 0.04178 D22 -1.73356 0.00083 0.00000 0.01264 0.01224 -1.72132 D23 -2.50119 -0.00491 0.00000 -0.06884 -0.06950 -2.57069 D24 1.76912 -0.00084 0.00000 -0.01230 -0.01310 1.75602 D25 -0.01806 0.00082 0.00000 0.01087 0.01099 -0.00707 D26 -3.03007 -0.00066 0.00000 -0.00014 0.00026 -3.02981 D27 -0.97324 0.00250 0.00000 0.02978 0.02930 -0.94394 D28 1.10929 0.00068 0.00000 0.00580 0.00535 1.11464 D29 0.98109 -0.00111 0.00000 -0.00897 -0.00897 0.97212 D30 3.03793 0.00206 0.00000 0.02095 0.02007 3.05800 D31 -1.16272 0.00023 0.00000 -0.00303 -0.00388 -1.16661 D32 -0.90252 -0.00608 0.00000 -0.02475 -0.02437 -0.92689 D33 1.15432 -0.00292 0.00000 0.00517 0.00466 1.15899 D34 -3.04633 -0.00474 0.00000 -0.01881 -0.01929 -3.06562 D35 0.82038 -0.01115 0.00000 -0.13269 -0.13218 0.68819 D36 -2.47696 -0.00651 0.00000 -0.09903 -0.09818 -2.57514 D37 -2.99183 -0.00417 0.00000 -0.04072 -0.04100 -3.03283 D38 -0.00598 0.00047 0.00000 -0.00706 -0.00700 -0.01298 D39 -1.09033 -0.00160 0.00000 -0.04341 -0.04395 -1.13428 D40 1.89553 0.00304 0.00000 -0.00975 -0.00995 1.88557 D41 -1.09613 0.00389 0.00000 0.03539 0.03566 -1.06047 D42 3.11889 0.00053 0.00000 0.00516 0.00580 3.12469 D43 0.98570 0.00347 0.00000 0.05657 0.05459 1.04029 D44 2.93221 0.00197 0.00000 0.01844 0.01966 2.95187 D45 0.86404 -0.00139 0.00000 -0.01179 -0.01019 0.85385 D46 -1.26915 0.00154 0.00000 0.03962 0.03860 -1.23056 D47 0.84063 0.00454 0.00000 0.03140 0.03125 0.87189 D48 -1.22754 0.00118 0.00000 0.00117 0.00140 -1.22614 D49 2.92246 0.00411 0.00000 0.05258 0.05019 2.97265 D50 -3.12020 0.00010 0.00000 -0.00372 -0.00398 -3.12418 D51 0.03684 -0.00226 0.00000 -0.01214 -0.01203 0.02482 D52 -0.59346 0.00715 0.00000 0.08076 0.08088 -0.51258 D53 2.56359 0.00478 0.00000 0.07234 0.07283 2.63642 D54 1.28293 -0.00047 0.00000 -0.01883 -0.01833 1.26460 D55 -1.84321 -0.00283 0.00000 -0.02724 -0.02638 -1.86959 D56 2.91143 -0.00412 0.00000 -0.03870 -0.03897 2.87246 D57 -1.33020 -0.00531 0.00000 -0.04952 -0.04959 -1.37978 D58 0.73704 -0.00579 0.00000 -0.04991 -0.05002 0.68702 D59 1.21352 -0.00294 0.00000 -0.06399 -0.06347 1.15005 D60 -3.02811 -0.00413 0.00000 -0.07481 -0.07409 -3.10219 D61 -0.96087 -0.00461 0.00000 -0.07520 -0.07452 -1.03539 D62 -0.78306 0.00402 0.00000 0.02227 0.02204 -0.76102 D63 1.25850 0.00283 0.00000 0.01146 0.01142 1.26992 D64 -2.95745 0.00235 0.00000 0.01106 0.01098 -2.94646 D65 -0.55709 0.00444 0.00000 0.04848 0.04888 -0.50821 D66 -2.75024 0.00366 0.00000 0.05229 0.05276 -2.69748 D67 1.48219 0.00544 0.00000 0.06117 0.06176 1.54395 D68 1.33108 0.00103 0.00000 -0.00254 -0.00307 1.32801 D69 -0.86207 0.00025 0.00000 0.00127 0.00081 -0.86126 D70 -2.91283 0.00203 0.00000 0.01015 0.00982 -2.90301 D71 -3.06487 -0.00349 0.00000 -0.05645 -0.05656 -3.12142 D72 1.02516 -0.00428 0.00000 -0.05264 -0.05268 0.97249 D73 -1.02559 -0.00250 0.00000 -0.04376 -0.04367 -1.06926 D74 -0.13406 0.00007 0.00000 0.00333 0.00375 -0.13031 D75 2.06373 0.00015 0.00000 -0.00546 -0.00523 2.05850 D76 -2.14668 -0.00024 0.00000 -0.01405 -0.01394 -2.16061 D77 -2.30045 -0.00132 0.00000 -0.00863 -0.00825 -2.30870 D78 -0.10267 -0.00125 0.00000 -0.01743 -0.01722 -0.11990 D79 1.97011 -0.00164 0.00000 -0.02601 -0.02593 1.94418 D80 1.91033 -0.00062 0.00000 0.00077 0.00092 1.91125 D81 -2.17507 -0.00055 0.00000 -0.00803 -0.00806 -2.18313 D82 -0.10229 -0.00094 0.00000 -0.01661 -0.01677 -0.11906 D83 -0.04106 0.00240 0.00000 0.00712 0.00720 -0.03386 D84 3.11457 0.00019 0.00000 -0.00050 -0.00010 3.11447 D85 0.02984 -0.00177 0.00000 -0.00026 -0.00036 0.02949 D86 3.02468 0.00440 0.00000 0.03377 0.03350 3.05818 Item Value Threshold Converged? Maximum Force 0.039731 0.000450 NO RMS Force 0.005480 0.000300 NO Maximum Displacement 0.327839 0.001800 NO RMS Displacement 0.067665 0.001200 NO Predicted change in Energy=-2.503768D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.773401 0.801292 1.610714 2 1 0 -1.237579 0.976809 2.522307 3 6 0 -3.175389 0.791452 1.603646 4 1 0 -3.719534 0.950046 2.513892 5 6 0 -3.252483 2.930915 -0.205041 6 1 0 -3.833462 3.058968 -1.092479 7 6 0 -1.882557 2.998476 -0.177819 8 1 0 -1.257324 3.148389 -1.029881 9 6 0 -1.121838 0.771159 0.410274 10 1 0 -0.053548 0.876458 0.399925 11 6 0 -3.824170 0.842147 0.397490 12 1 0 -4.893252 0.947211 0.421569 13 6 0 -1.712921 -0.023694 -0.733425 14 1 0 -1.251880 0.255963 -1.670806 15 1 0 -1.460007 -1.059749 -0.541136 16 6 0 -3.264899 0.102237 -0.803194 17 1 0 -3.583522 0.557367 -1.730820 18 1 0 -3.685858 -0.895405 -0.762611 19 6 0 -1.471624 3.619991 1.102646 20 6 0 -3.751218 3.511857 1.090232 21 8 0 -0.369279 3.881106 1.524393 22 8 0 -4.871739 3.557828 1.525990 23 8 0 -2.628687 3.875410 1.817817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071874 0.000000 3 C 1.402040 2.152534 0.000000 4 H 2.150649 2.482114 1.072285 0.000000 5 C 3.165429 3.913667 2.802605 3.396259 0.000000 6 H 4.080220 4.913315 3.583822 4.179287 1.068401 7 C 2.835204 3.434212 3.117048 3.849138 1.371861 8 H 3.570426 4.163435 4.021143 4.842884 2.169865 9 C 1.366199 2.125176 2.375209 3.347422 3.095610 10 H 2.104651 2.432388 3.346948 4.232462 3.849670 11 C 2.383115 3.350140 1.370511 2.121733 2.247848 12 H 3.341979 4.216387 2.091081 2.399049 2.649499 13 C 2.485810 3.439005 2.874922 3.939510 3.373301 14 H 3.367156 4.254647 3.835188 4.907420 3.647773 15 H 2.862193 3.685339 3.312034 4.298597 4.387633 16 C 2.922361 3.991724 2.505176 3.453771 2.891256 17 H 3.808134 4.875292 3.367496 4.265006 2.841007 18 H 3.488401 4.504435 2.950464 3.760624 3.890942 19 C 2.879976 3.009423 3.339828 3.764748 2.314375 20 C 3.395559 3.846516 2.827681 2.930988 1.504646 21 O 3.385892 3.191351 4.174505 4.560091 3.493804 22 O 4.147935 4.567431 3.245994 3.017293 2.451832 23 O 3.197594 3.291409 3.139356 3.198785 2.318005 6 7 8 9 10 6 H 0.000000 7 C 2.155526 0.000000 8 H 2.578449 1.067427 0.000000 9 C 3.852952 2.426002 2.782737 0.000000 10 H 4.612848 2.860423 2.941954 1.073517 0.000000 11 C 2.671027 2.958141 3.734279 2.703295 3.770779 12 H 2.806245 3.692051 4.491309 3.775537 4.840269 13 C 3.758779 3.077498 3.218318 1.513017 2.201880 14 H 3.854330 3.185615 2.962590 2.147843 2.471626 15 H 4.785508 4.096308 4.241270 2.090876 2.571501 16 C 3.024765 3.269582 3.655241 2.551994 3.515635 17 H 2.593830 3.356205 3.551888 3.269538 4.135530 18 H 3.970852 4.330842 4.724562 3.275255 4.205314 19 C 3.272858 1.481464 2.194540 2.952553 3.167290 20 C 2.230717 2.315903 3.293401 3.858420 4.592887 21 O 4.418653 2.442656 2.801752 3.388122 3.223666 22 O 2.860640 3.485836 4.445685 4.803343 5.627853 23 O 3.253903 2.303972 3.243236 3.726680 4.199461 11 12 13 14 15 11 C 0.000000 12 H 1.074502 0.000000 13 C 2.546767 3.520110 0.000000 14 H 3.352333 4.256224 1.081410 0.000000 15 H 3.176081 4.091682 1.083674 1.746588 0.000000 16 C 1.517198 2.205800 1.558641 2.197414 2.162527 17 H 2.160720 2.549539 2.198084 2.351808 2.922281 18 H 2.093813 2.501063 2.157130 2.841604 2.242872 19 C 3.707848 4.394901 4.087276 4.365433 4.960052 20 C 2.759088 2.885959 4.469955 4.946803 5.367549 21 O 4.737241 5.503661 4.706441 4.912223 5.465175 22 O 3.121833 2.834701 5.283029 5.850230 6.102044 23 O 3.556290 3.956275 4.748735 5.212148 5.593413 16 17 18 19 20 16 C 0.000000 17 H 1.081274 0.000000 18 H 1.083579 1.748842 0.000000 19 C 4.384365 4.676357 5.363844 0.000000 20 C 3.930276 4.088455 4.781345 2.282191 0.000000 21 O 5.299257 5.654645 6.248611 1.208807 3.429628 22 O 4.466334 4.611842 5.145415 3.426933 1.203149 23 O 4.638028 4.951156 5.526020 1.384017 1.386228 21 22 23 21 O 0.000000 22 O 4.514051 0.000000 23 O 2.278388 2.284142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839809 -0.738111 -1.379539 2 1 0 0.331954 -1.294583 -2.141992 3 6 0 0.794622 0.663197 -1.376201 4 1 0 0.258831 1.186452 -2.143616 5 6 0 -0.429743 0.688940 1.144685 6 1 0 -0.210773 1.278782 2.008177 7 6 0 -0.446744 -0.682815 1.146349 8 1 0 -0.212999 -1.299568 1.985622 9 6 0 1.380219 -1.368881 -0.294834 10 1 0 1.331701 -2.440064 -0.243338 11 6 0 1.210621 1.328759 -0.252691 12 1 0 1.061411 2.392638 -0.231439 13 6 0 2.545531 -0.730308 0.428694 14 1 0 2.688663 -1.186503 1.398666 15 1 0 3.424177 -0.947286 -0.167335 16 6 0 2.395640 0.816782 0.544492 17 1 0 2.342835 1.132879 1.577182 18 1 0 3.273254 1.274098 0.103131 19 6 0 -1.516481 -1.137077 0.227629 20 6 0 -1.505432 1.144876 0.196542 21 8 0 -1.880997 -2.255004 -0.052696 22 8 0 -1.769562 2.255805 -0.182453 23 8 0 -2.086604 -0.001929 -0.321828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2373871 0.8621542 0.6520727 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.9607385489 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000767 -0.001654 -0.001733 Ang= -0.29 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.595952380 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002834357 -0.001792414 -0.002733917 2 1 -0.000335064 0.003306913 -0.000531569 3 6 0.002549518 0.000720642 -0.000613192 4 1 0.000618399 0.002472981 -0.000609301 5 6 0.010123771 0.015184990 0.008406375 6 1 -0.004819276 -0.013270877 0.001662271 7 6 -0.005313063 0.008749949 -0.004354619 8 1 0.003123124 -0.011772514 0.000143725 9 6 0.007532068 -0.005078049 0.008810181 10 1 0.000100487 0.005443010 -0.001051524 11 6 -0.011482762 -0.008606314 0.004722430 12 1 -0.000028868 0.004576589 -0.002586043 13 6 -0.003461238 0.009785528 -0.004805615 14 1 -0.000731520 -0.000069554 -0.000632294 15 1 0.002044756 -0.000233969 -0.000613352 16 6 0.004420215 0.004508856 0.000111170 17 1 -0.000391265 0.000273765 0.000318856 18 1 -0.001754173 0.000121218 -0.002078482 19 6 0.035083031 -0.002197368 0.005537438 20 6 -0.021564194 -0.019632219 0.001412066 21 8 -0.028750743 -0.002532917 -0.008743996 22 8 0.020836645 0.010310344 -0.006971811 23 8 -0.004965488 -0.000268591 0.005201202 ------------------------------------------------------------------- Cartesian Forces: Max 0.035083031 RMS 0.008699576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029816467 RMS 0.003811556 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16194 -0.01282 0.00099 0.00289 0.00558 Eigenvalues --- 0.00873 0.01443 0.01711 0.01842 0.02073 Eigenvalues --- 0.02211 0.02308 0.02520 0.02796 0.03085 Eigenvalues --- 0.03428 0.04070 0.04182 0.04595 0.04664 Eigenvalues --- 0.04790 0.04856 0.05045 0.05769 0.06143 Eigenvalues --- 0.06678 0.07079 0.07818 0.08154 0.08973 Eigenvalues --- 0.09068 0.11224 0.11880 0.12328 0.12915 Eigenvalues --- 0.13279 0.13742 0.15160 0.18590 0.19515 Eigenvalues --- 0.20172 0.21650 0.23950 0.26224 0.28295 Eigenvalues --- 0.28842 0.34934 0.37679 0.37933 0.39608 Eigenvalues --- 0.39783 0.40014 0.40154 0.40503 0.40612 Eigenvalues --- 0.40659 0.40954 0.41421 0.44663 0.58581 Eigenvalues --- 0.60077 0.69253 0.77034 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.69949 0.51522 -0.16618 0.13273 -0.11869 A25 R5 A19 R3 D5 1 -0.11170 -0.10476 -0.09143 -0.09059 0.08769 RFO step: Lambda0=3.205814093D-04 Lambda=-2.53539571D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.04733508 RMS(Int)= 0.00218677 Iteration 2 RMS(Cart)= 0.00337041 RMS(Int)= 0.00040719 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00040719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02555 -0.00008 0.00000 -0.00020 -0.00020 2.02535 R2 2.64947 0.00310 0.00000 0.00998 0.01033 2.65980 R3 2.58174 0.00030 0.00000 0.00360 0.00368 2.58542 R4 2.02632 -0.00047 0.00000 0.00065 0.00065 2.02698 R5 2.58989 0.00163 0.00000 -0.00915 -0.00888 2.58101 R6 2.01899 -0.00035 0.00000 -0.00242 -0.00242 2.01656 R7 2.59244 -0.00053 0.00000 -0.01334 -0.01352 2.57892 R8 4.24782 -0.00583 0.00000 0.11819 0.11846 4.36627 R9 2.84337 -0.00546 0.00000 -0.05311 -0.05287 2.79050 R10 2.01714 0.00006 0.00000 -0.00055 -0.00055 2.01659 R11 4.58448 -0.00938 0.00000 -0.22462 -0.22510 4.35938 R12 2.79956 -0.00107 0.00000 0.01860 0.01846 2.81802 R13 2.02865 0.00064 0.00000 0.00088 0.00088 2.02953 R14 2.85919 0.00146 0.00000 0.00635 0.00577 2.86496 R15 2.03051 0.00042 0.00000 -0.00087 -0.00087 2.02965 R16 2.86709 0.00001 0.00000 0.00015 0.00072 2.86781 R17 2.04357 0.00022 0.00000 0.00044 0.00044 2.04401 R18 2.04785 0.00059 0.00000 0.00076 0.00076 2.04861 R19 2.94541 0.00133 0.00000 -0.00277 -0.00277 2.94264 R20 2.04331 -0.00004 0.00000 -0.00005 -0.00005 2.04326 R21 2.04767 0.00049 0.00000 0.00130 0.00130 2.04896 R22 2.28431 -0.02982 0.00000 -0.03647 -0.03647 2.24784 R23 2.61541 0.00349 0.00000 0.00013 -0.00012 2.61530 R24 2.27362 -0.02154 0.00000 -0.02383 -0.02383 2.24979 R25 2.61959 -0.00106 0.00000 0.00884 0.00883 2.62842 A1 2.10054 -0.00053 0.00000 -0.00617 -0.00635 2.09419 A2 2.10887 -0.00073 0.00000 -0.00169 -0.00179 2.10708 A3 2.06271 0.00101 0.00000 0.00409 0.00407 2.06679 A4 2.09685 -0.00048 0.00000 -0.00627 -0.00635 2.09050 A5 2.06866 0.00045 0.00000 0.00838 0.00866 2.07732 A6 2.09600 -0.00023 0.00000 -0.00241 -0.00261 2.09338 A7 2.15747 0.00161 0.00000 0.01464 0.01353 2.17101 A8 1.76779 -0.00521 0.00000 -0.03729 -0.03723 1.73056 A9 2.08119 -0.00066 0.00000 0.01448 0.01372 2.09491 A10 1.86964 0.00181 0.00000 -0.01987 -0.01993 1.84971 A11 1.87015 0.00173 0.00000 0.00896 0.00858 1.87873 A12 1.61454 -0.00062 0.00000 -0.00046 0.00005 1.61458 A13 2.18461 0.00219 0.00000 0.01853 0.01880 2.20341 A14 1.84702 0.00116 0.00000 0.04153 0.04113 1.88814 A15 1.89105 -0.00038 0.00000 -0.00178 -0.00148 1.88956 A16 1.71002 -0.00425 0.00000 -0.06433 -0.06386 1.64616 A17 2.05844 0.00064 0.00000 0.00895 0.00730 2.06574 A18 1.65958 -0.00108 0.00000 -0.02009 -0.02021 1.63937 A19 1.61401 0.00221 0.00000 0.04299 0.04322 1.65724 A20 2.07248 0.00114 0.00000 0.00341 0.00384 2.07632 A21 2.08227 -0.00014 0.00000 -0.00673 -0.00694 2.07533 A22 1.79225 -0.00112 0.00000 -0.02826 -0.02832 1.76393 A23 1.74830 -0.00622 0.00000 -0.01954 -0.01974 1.72857 A24 2.01862 0.00147 0.00000 0.00524 0.00498 2.02360 A25 1.72124 0.00059 0.00000 -0.02795 -0.02835 1.69290 A26 2.04305 0.00143 0.00000 0.01858 0.01816 2.06121 A27 2.09895 0.00041 0.00000 0.00610 0.00433 2.10328 A28 1.73979 0.00050 0.00000 0.00897 0.00916 1.74895 A29 1.71862 -0.00608 0.00000 -0.05481 -0.05439 1.66423 A30 2.01771 0.00076 0.00000 0.01418 0.01317 2.03088 A31 1.93138 -0.00024 0.00000 -0.00014 0.00006 1.93144 A32 1.85142 -0.00067 0.00000 -0.00193 -0.00197 1.84945 A33 1.96101 0.00143 0.00000 0.00834 0.00805 1.96906 A34 1.87711 -0.00018 0.00000 -0.00404 -0.00408 1.87303 A35 1.94423 -0.00013 0.00000 -0.00236 -0.00232 1.94191 A36 1.89397 -0.00032 0.00000 -0.00041 -0.00031 1.89366 A37 1.95091 0.00065 0.00000 0.00457 0.00552 1.95642 A38 1.94446 -0.00070 0.00000 -0.00647 -0.00689 1.93757 A39 1.85059 0.00002 0.00000 0.00701 0.00680 1.85740 A40 1.94531 0.00003 0.00000 -0.00531 -0.00551 1.93980 A41 1.88679 0.00060 0.00000 0.00544 0.00503 1.89182 A42 1.88094 -0.00061 0.00000 -0.00455 -0.00437 1.87656 A43 2.27199 0.00460 0.00000 0.00690 0.00695 2.27895 A44 1.86727 -0.00129 0.00000 -0.01109 -0.01120 1.85607 A45 2.14389 -0.00330 0.00000 0.00415 0.00420 2.14810 A46 2.25911 0.00664 0.00000 0.02630 0.02570 2.28481 A47 1.85947 0.00057 0.00000 0.01188 0.01194 1.87141 A48 2.15801 -0.00676 0.00000 -0.03246 -0.03321 2.12480 A49 1.93624 -0.00060 0.00000 -0.00800 -0.00792 1.92832 D1 -0.01072 0.00000 0.00000 0.01120 0.01106 0.00034 D2 2.90893 -0.00135 0.00000 0.00941 0.00922 2.91814 D3 -2.99437 0.00186 0.00000 0.03807 0.03774 -2.95662 D4 -0.07472 0.00051 0.00000 0.03628 0.03590 -0.03882 D5 -1.79464 -0.00057 0.00000 0.02622 0.02586 -1.76879 D6 0.05420 -0.00035 0.00000 0.01922 0.01930 0.07350 D7 2.68880 0.00537 0.00000 0.02486 0.02478 2.71357 D8 1.18822 -0.00241 0.00000 -0.00120 -0.00146 1.18676 D9 3.03706 -0.00219 0.00000 -0.00819 -0.00801 3.02905 D10 -0.61153 0.00353 0.00000 -0.00256 -0.00253 -0.61406 D11 -1.17980 0.00322 0.00000 0.03675 0.03635 -1.14345 D12 -3.02239 0.00188 0.00000 0.03676 0.03691 -2.98547 D13 0.65497 -0.00356 0.00000 -0.04512 -0.04520 0.60977 D14 1.73996 0.00184 0.00000 0.03446 0.03402 1.77398 D15 -0.10263 0.00050 0.00000 0.03447 0.03458 -0.06805 D16 -2.70846 -0.00494 0.00000 -0.04741 -0.04753 -2.75599 D17 -0.04010 0.00004 0.00000 0.00793 0.00809 -0.03201 D18 -1.99658 0.00351 0.00000 0.04802 0.04786 -1.94871 D19 2.52352 0.00439 0.00000 0.05465 0.05476 2.57827 D20 1.99825 -0.00443 0.00000 -0.05145 -0.05172 1.94653 D21 0.04178 -0.00096 0.00000 -0.01136 -0.01196 0.02982 D22 -1.72132 -0.00007 0.00000 -0.00473 -0.00506 -1.72638 D23 -2.57069 -0.00386 0.00000 -0.05585 -0.05586 -2.62655 D24 1.75602 -0.00039 0.00000 -0.01576 -0.01610 1.73993 D25 -0.00707 0.00050 0.00000 -0.00913 -0.00920 -0.01627 D26 -3.02981 -0.00106 0.00000 -0.01654 -0.01581 -3.04562 D27 -0.94394 0.00074 0.00000 -0.00248 -0.00237 -0.94631 D28 1.11464 0.00001 0.00000 -0.00022 -0.00085 1.11379 D29 0.97212 -0.00089 0.00000 -0.00165 -0.00147 0.97065 D30 3.05800 0.00091 0.00000 0.01240 0.01197 3.06996 D31 -1.16661 0.00018 0.00000 0.01466 0.01349 -1.15312 D32 -0.92689 -0.00278 0.00000 -0.00797 -0.00757 -0.93446 D33 1.15899 -0.00098 0.00000 0.00609 0.00587 1.16485 D34 -3.06562 -0.00171 0.00000 0.00834 0.00739 -3.05823 D35 0.68819 -0.00822 0.00000 -0.10241 -0.10289 0.58530 D36 -2.57514 -0.00460 0.00000 -0.05253 -0.05253 -2.62767 D37 -3.03283 -0.00364 0.00000 -0.04176 -0.04222 -3.07505 D38 -0.01298 -0.00003 0.00000 0.00812 0.00814 -0.00484 D39 -1.13428 -0.00167 0.00000 -0.06157 -0.06202 -1.19630 D40 1.88557 0.00194 0.00000 -0.01169 -0.01166 1.87392 D41 -1.06047 0.00275 0.00000 0.02492 0.02488 -1.03559 D42 3.12469 0.00113 0.00000 0.01421 0.01431 3.13900 D43 1.04029 0.00216 0.00000 0.02500 0.02442 1.06470 D44 2.95187 0.00188 0.00000 0.01804 0.01879 2.97066 D45 0.85385 0.00026 0.00000 0.00733 0.00823 0.86207 D46 -1.23056 0.00129 0.00000 0.01812 0.01833 -1.21223 D47 0.87189 0.00222 0.00000 0.02467 0.02431 0.89620 D48 -1.22614 0.00060 0.00000 0.01396 0.01375 -1.21239 D49 2.97265 0.00163 0.00000 0.02476 0.02385 2.99649 D50 -3.12418 0.00034 0.00000 0.00231 0.00210 -3.12208 D51 0.02482 -0.00086 0.00000 0.00695 0.00701 0.03182 D52 -0.51258 0.00495 0.00000 0.04915 0.04920 -0.46338 D53 2.63642 0.00375 0.00000 0.05379 0.05411 2.69053 D54 1.26460 -0.00041 0.00000 -0.03428 -0.03404 1.23056 D55 -1.86959 -0.00161 0.00000 -0.02963 -0.02913 -1.89872 D56 2.87246 -0.00294 0.00000 -0.01511 -0.01509 2.85737 D57 -1.37978 -0.00364 0.00000 -0.02105 -0.02099 -1.40078 D58 0.68702 -0.00366 0.00000 -0.01816 -0.01816 0.66886 D59 1.15005 -0.00180 0.00000 -0.05230 -0.05231 1.09774 D60 -3.10219 -0.00251 0.00000 -0.05824 -0.05822 3.12278 D61 -1.03539 -0.00252 0.00000 -0.05536 -0.05538 -1.09077 D62 -0.76102 0.00254 0.00000 -0.01002 -0.00996 -0.77098 D63 1.26992 0.00183 0.00000 -0.01596 -0.01587 1.25406 D64 -2.94646 0.00182 0.00000 -0.01308 -0.01303 -2.95949 D65 -0.50821 0.00282 0.00000 0.02181 0.02196 -0.48625 D66 -2.69748 0.00281 0.00000 0.03029 0.03032 -2.66716 D67 1.54395 0.00390 0.00000 0.03499 0.03518 1.57914 D68 1.32801 -0.00026 0.00000 -0.04516 -0.04496 1.28306 D69 -0.86126 -0.00027 0.00000 -0.03667 -0.03659 -0.89785 D70 -2.90301 0.00082 0.00000 -0.03197 -0.03173 -2.93474 D71 -3.12142 -0.00274 0.00000 -0.06027 -0.06030 3.10146 D72 0.97249 -0.00275 0.00000 -0.05179 -0.05194 0.92055 D73 -1.06926 -0.00166 0.00000 -0.04709 -0.04708 -1.11634 D74 -0.13031 0.00043 0.00000 0.00501 0.00523 -0.12508 D75 2.05850 0.00003 0.00000 -0.00412 -0.00390 2.05460 D76 -2.16061 -0.00033 0.00000 -0.00938 -0.00934 -2.16995 D77 -2.30870 -0.00025 0.00000 0.00066 0.00079 -2.30791 D78 -0.11990 -0.00065 0.00000 -0.00847 -0.00833 -0.12823 D79 1.94418 -0.00101 0.00000 -0.01373 -0.01377 1.93041 D80 1.91125 0.00024 0.00000 0.00725 0.00734 1.91859 D81 -2.18313 -0.00016 0.00000 -0.00187 -0.00178 -2.18492 D82 -0.11906 -0.00051 0.00000 -0.00714 -0.00722 -0.12628 D83 -0.03386 0.00087 0.00000 -0.00124 -0.00138 -0.03524 D84 3.11447 -0.00026 0.00000 0.00296 0.00305 3.11751 D85 0.02949 -0.00054 0.00000 -0.00371 -0.00360 0.02589 D86 3.05818 0.00393 0.00000 0.04742 0.04588 3.10406 Item Value Threshold Converged? Maximum Force 0.029816 0.000450 NO RMS Force 0.003812 0.000300 NO Maximum Displacement 0.247114 0.001800 NO RMS Displacement 0.049684 0.001200 NO Predicted change in Energy=-1.016304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789897 0.820229 1.619998 2 1 0 -1.260286 1.013675 2.531470 3 6 0 -3.196540 0.770932 1.620564 4 1 0 -3.734691 0.927782 2.535071 5 6 0 -3.240596 2.921298 -0.208835 6 1 0 -3.824986 3.010138 -1.097283 7 6 0 -1.876371 2.940790 -0.178404 8 1 0 -1.227480 3.017622 -1.022096 9 6 0 -1.139475 0.837263 0.416469 10 1 0 -0.075125 0.980090 0.402463 11 6 0 -3.860641 0.788328 0.427206 12 1 0 -4.928951 0.897813 0.444347 13 6 0 -1.717821 0.046275 -0.740393 14 1 0 -1.283078 0.367229 -1.677377 15 1 0 -1.414780 -0.982079 -0.579542 16 6 0 -3.273204 0.100774 -0.791499 17 1 0 -3.617299 0.568069 -1.703822 18 1 0 -3.651629 -0.915268 -0.782370 19 6 0 -1.446431 3.566445 1.105138 20 6 0 -3.724934 3.509323 1.056152 21 8 0 -0.358448 3.795414 1.527978 22 8 0 -4.828519 3.638415 1.483725 23 8 0 -2.604988 3.855674 1.804726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071770 0.000000 3 C 1.407506 2.153545 0.000000 4 H 2.152011 2.475898 1.072629 0.000000 5 C 3.140645 3.882000 2.823599 3.427427 0.000000 6 H 4.039914 4.871489 3.577105 4.187882 1.067119 7 C 2.781818 3.381827 3.112462 3.855971 1.364704 8 H 3.482170 4.079793 3.988541 4.827730 2.173317 9 C 1.368145 2.125782 2.384483 3.351390 3.024717 10 H 2.109121 2.436885 3.357193 4.235939 3.763267 11 C 2.389927 3.352694 1.365809 2.116225 2.310533 12 H 3.352885 4.222394 2.097817 2.407963 2.715084 13 C 2.485084 3.442425 2.878516 3.946326 3.296536 14 H 3.366713 4.258263 3.834152 4.906052 3.537197 15 H 2.868275 3.699365 3.329892 4.327860 4.325203 16 C 2.921153 3.990909 2.504603 3.458755 2.880263 17 H 3.801416 4.867420 3.357042 4.255748 2.813286 18 H 3.499910 4.518947 2.970601 3.795939 3.900914 19 C 2.815094 2.930138 3.338179 3.774041 2.315549 20 C 3.360583 3.805169 2.845443 2.975172 1.476669 21 O 3.302914 3.091662 4.148593 4.542749 3.476691 22 O 4.146561 4.551848 3.302202 3.106335 2.429098 23 O 3.148401 3.226970 3.146344 3.222140 2.309001 6 7 8 9 10 6 H 0.000000 7 C 2.155516 0.000000 8 H 2.598605 1.067135 0.000000 9 C 3.771578 2.306885 2.613653 0.000000 10 H 4.520153 2.725112 2.740223 1.073982 0.000000 11 C 2.694768 2.989512 3.742160 2.721627 3.790450 12 H 2.838535 3.725563 4.510536 3.790062 4.854704 13 C 3.654039 2.952827 3.024681 1.516072 2.208298 14 H 3.712516 3.036797 2.730763 2.150754 2.482032 15 H 4.692009 3.970249 4.028467 2.092328 2.570820 16 C 2.976973 3.223775 3.570177 2.560157 3.525117 17 H 2.524822 3.314745 3.489455 3.272264 4.141641 18 H 3.941832 4.287832 4.626185 3.289300 4.217534 19 C 3.289021 1.491232 2.207775 2.831417 3.010558 20 C 2.212799 2.294460 3.286055 3.772757 4.488366 21 O 4.418772 2.438486 2.804114 3.255167 3.045177 22 O 2.839615 3.458979 4.430802 4.753370 5.552528 23 O 3.259599 2.302326 3.254348 3.631224 4.078668 11 12 13 14 15 11 C 0.000000 12 H 1.074043 0.000000 13 C 2.550609 3.527050 0.000000 14 H 3.354165 4.251544 1.081643 0.000000 15 H 3.182785 4.114820 1.084075 1.744482 0.000000 16 C 1.517582 2.214517 1.557176 2.194625 2.161304 17 H 2.156156 2.538463 2.192825 2.342995 2.918570 18 H 2.099762 2.534492 2.160079 2.838286 2.247019 19 C 3.742450 4.436912 3.983871 4.243119 4.850589 20 C 2.796033 2.940059 4.387343 4.827794 5.308955 21 O 4.745484 5.519044 4.587967 4.783482 5.327468 22 O 3.189986 2.932796 5.246581 5.767441 6.104068 23 O 3.589267 4.000047 4.666499 5.103111 5.523150 16 17 18 19 20 16 C 0.000000 17 H 1.081249 0.000000 18 H 1.084265 1.746580 0.000000 19 C 4.352609 4.646846 5.339601 0.000000 20 C 3.903343 4.034851 4.791925 2.279745 0.000000 21 O 5.246537 5.610740 6.194617 1.189508 3.411407 22 O 4.484479 4.588522 5.220755 3.403972 1.190539 23 O 4.613694 4.913556 5.527243 1.383955 1.390900 21 22 23 21 O 0.000000 22 O 4.473046 0.000000 23 O 2.264324 2.257063 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799349 -0.740540 -1.377230 2 1 0 0.265338 -1.290456 -2.126306 3 6 0 0.805561 0.666614 -1.408122 4 1 0 0.274449 1.184783 -2.182689 5 6 0 -0.411247 0.695889 1.139669 6 1 0 -0.145723 1.293931 1.982632 7 6 0 -0.404074 -0.668760 1.129786 8 1 0 -0.112068 -1.304036 1.935971 9 6 0 1.292824 -1.369611 -0.267017 10 1 0 1.197371 -2.436431 -0.188146 11 6 0 1.258537 1.351347 -0.316615 12 1 0 1.122364 2.416510 -0.295317 13 6 0 2.470915 -0.753434 0.461614 14 1 0 2.572365 -1.178365 1.451105 15 1 0 3.351955 -1.036560 -0.103034 16 6 0 2.399425 0.801034 0.519198 17 1 0 2.335932 1.150963 1.540285 18 1 0 3.312482 1.201535 0.093103 19 6 0 -1.487065 -1.135206 0.216916 20 6 0 -1.477378 1.144513 0.221709 21 8 0 -1.838766 -2.235339 -0.067588 22 8 0 -1.799919 2.237185 -0.123863 23 8 0 -2.068258 0.004034 -0.311930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2422929 0.8799723 0.6639724 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.3992347160 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000178 -0.002720 0.002530 Ang= 0.43 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603291147 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004752191 -0.002703814 -0.002858236 2 1 -0.000373097 0.002653405 -0.000319319 3 6 0.004266496 0.000697528 0.000520020 4 1 0.000805316 0.001899917 -0.000457713 5 6 0.009187411 0.009383360 -0.002502464 6 1 -0.004533679 -0.011593718 0.001953046 7 6 0.002887737 0.008480515 -0.001472752 8 1 0.001161749 -0.008384750 -0.000016928 9 6 0.003029294 -0.006741824 0.007571746 10 1 -0.000363596 0.004321843 -0.000588877 11 6 -0.004685834 -0.006600095 0.002578794 12 1 0.000102660 0.003266368 -0.002000067 13 6 -0.001012726 0.006428651 -0.003032445 14 1 -0.000648174 0.000127866 -0.000559021 15 1 0.001494928 -0.000117449 -0.000824674 16 6 0.001757910 0.004721227 -0.000014518 17 1 -0.000740118 -0.000228185 0.000156944 18 1 -0.001173196 0.000170143 -0.001382199 19 6 0.001571375 -0.006123753 -0.005770320 20 6 -0.007969033 -0.007178812 0.007053812 21 8 0.003535200 0.003841210 0.001647992 22 8 -0.003952776 0.006624836 -0.001613493 23 8 0.000404344 -0.002944467 0.001930672 ------------------------------------------------------------------- Cartesian Forces: Max 0.011593718 RMS 0.004179968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006462877 RMS 0.001870465 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16190 -0.00558 -0.00071 0.00291 0.00513 Eigenvalues --- 0.01010 0.01378 0.01704 0.01790 0.02034 Eigenvalues --- 0.02268 0.02314 0.02502 0.02772 0.03049 Eigenvalues --- 0.03449 0.04048 0.04170 0.04575 0.04665 Eigenvalues --- 0.04818 0.04966 0.05167 0.05721 0.06092 Eigenvalues --- 0.06676 0.07047 0.08117 0.08233 0.08998 Eigenvalues --- 0.09292 0.11223 0.11877 0.12239 0.13153 Eigenvalues --- 0.13269 0.13666 0.15235 0.18610 0.19522 Eigenvalues --- 0.20189 0.21621 0.23974 0.26170 0.28120 Eigenvalues --- 0.28826 0.34921 0.37678 0.37933 0.39588 Eigenvalues --- 0.39783 0.40014 0.40154 0.40502 0.40611 Eigenvalues --- 0.40658 0.40954 0.41399 0.44638 0.58534 Eigenvalues --- 0.60372 0.69256 0.80118 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.70114 0.50829 -0.16791 0.13427 -0.11765 A25 R5 R3 D5 A19 1 -0.11032 -0.10318 -0.09122 0.09060 -0.08933 RFO step: Lambda0=7.379089917D-05 Lambda=-1.78592539D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.05910411 RMS(Int)= 0.00236377 Iteration 2 RMS(Cart)= 0.00259217 RMS(Int)= 0.00071623 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00071621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02535 0.00002 0.00000 0.00119 0.00119 2.02654 R2 2.65980 -0.00095 0.00000 0.00517 0.00469 2.66449 R3 2.58542 -0.00045 0.00000 -0.02497 -0.02530 2.56012 R4 2.02698 -0.00052 0.00000 -0.00023 -0.00023 2.02675 R5 2.58101 0.00169 0.00000 -0.00869 -0.00882 2.57219 R6 2.01656 -0.00011 0.00000 -0.00205 -0.00205 2.01451 R7 2.57892 0.00313 0.00000 -0.00433 -0.00393 2.57498 R8 4.36627 -0.00426 0.00000 -0.14258 -0.14225 4.22403 R9 2.79050 0.00583 0.00000 0.04392 0.04395 2.83445 R10 2.01659 0.00012 0.00000 -0.00225 -0.00225 2.01435 R11 4.35938 -0.00424 0.00000 0.13553 0.13526 4.49464 R12 2.81802 -0.00226 0.00000 -0.01709 -0.01694 2.80108 R13 2.02953 0.00022 0.00000 -0.00094 -0.00094 2.02860 R14 2.86496 0.00050 0.00000 -0.00462 -0.00388 2.86108 R15 2.02965 0.00020 0.00000 0.00117 0.00117 2.03082 R16 2.86781 -0.00082 0.00000 0.01660 0.01614 2.88396 R17 2.04401 0.00026 0.00000 0.00052 0.00052 2.04453 R18 2.04861 0.00041 0.00000 0.00230 0.00230 2.05090 R19 2.94264 0.00086 0.00000 0.00233 0.00274 2.94538 R20 2.04326 0.00000 0.00000 0.00057 0.00057 2.04383 R21 2.04896 0.00024 0.00000 0.00076 0.00076 2.04972 R22 2.24784 0.00456 0.00000 -0.01298 -0.01298 2.23486 R23 2.61530 0.00389 0.00000 0.01981 0.01962 2.63492 R24 2.24979 0.00380 0.00000 0.00971 0.00971 2.25950 R25 2.62842 0.00223 0.00000 -0.00253 -0.00283 2.62559 A1 2.09419 -0.00061 0.00000 -0.00700 -0.00684 2.08735 A2 2.10708 -0.00069 0.00000 -0.00460 -0.00455 2.10253 A3 2.06679 0.00108 0.00000 0.00870 0.00829 2.07507 A4 2.09050 -0.00049 0.00000 -0.00749 -0.00758 2.08293 A5 2.07732 0.00007 0.00000 0.00155 0.00131 2.07862 A6 2.09338 0.00027 0.00000 0.00142 0.00153 2.09491 A7 2.17101 0.00174 0.00000 0.04746 0.04640 2.21741 A8 1.73056 -0.00442 0.00000 -0.13581 -0.13483 1.59573 A9 2.09491 -0.00143 0.00000 -0.00010 -0.00408 2.09083 A10 1.84971 0.00096 0.00000 0.04404 0.04409 1.89380 A11 1.87873 0.00175 0.00000 0.00658 0.00604 1.88476 A12 1.61458 -0.00002 0.00000 0.00422 0.00373 1.61832 A13 2.20341 0.00140 0.00000 0.01452 0.01179 2.21520 A14 1.88814 -0.00056 0.00000 -0.03968 -0.04051 1.84763 A15 1.88956 -0.00005 0.00000 -0.00138 -0.00186 1.88770 A16 1.64616 -0.00237 0.00000 -0.04075 -0.04041 1.60575 A17 2.06574 0.00013 0.00000 0.03325 0.03227 2.09801 A18 1.63937 0.00028 0.00000 -0.00071 -0.00033 1.63904 A19 1.65724 0.00200 0.00000 0.00697 0.00773 1.66497 A20 2.07632 0.00078 0.00000 0.01793 0.01667 2.09299 A21 2.07533 0.00038 0.00000 0.03021 0.02887 2.10421 A22 1.76393 -0.00140 0.00000 -0.01937 -0.01964 1.74430 A23 1.72857 -0.00423 0.00000 -0.09217 -0.09210 1.63647 A24 2.02360 0.00059 0.00000 0.00274 -0.00091 2.02269 A25 1.69290 0.00108 0.00000 0.04155 0.04259 1.73548 A26 2.06121 0.00115 0.00000 0.01003 0.00983 2.07104 A27 2.10328 0.00052 0.00000 0.01129 0.01139 2.11467 A28 1.74895 -0.00042 0.00000 -0.01541 -0.01593 1.73302 A29 1.66423 -0.00399 0.00000 -0.05709 -0.05825 1.60598 A30 2.03088 -0.00023 0.00000 -0.00818 -0.00866 2.02222 A31 1.93144 0.00018 0.00000 0.00332 0.00332 1.93476 A32 1.84945 -0.00023 0.00000 0.00214 0.00208 1.85152 A33 1.96906 0.00031 0.00000 0.00111 0.00122 1.97028 A34 1.87303 -0.00027 0.00000 -0.00610 -0.00608 1.86695 A35 1.94191 0.00014 0.00000 -0.00267 -0.00288 1.93903 A36 1.89366 -0.00019 0.00000 0.00201 0.00215 1.89582 A37 1.95642 0.00029 0.00000 0.00182 0.00068 1.95710 A38 1.93757 -0.00062 0.00000 -0.00606 -0.00571 1.93186 A39 1.85740 0.00014 0.00000 0.01047 0.01079 1.86818 A40 1.93980 0.00067 0.00000 0.00071 0.00100 1.94080 A41 1.89182 0.00005 0.00000 0.00321 0.00352 1.89534 A42 1.87656 -0.00058 0.00000 -0.01001 -0.01016 1.86640 A43 2.27895 0.00158 0.00000 0.00824 0.00826 2.28721 A44 1.85607 0.00004 0.00000 0.00869 0.00862 1.86469 A45 2.14810 -0.00162 0.00000 -0.01697 -0.01694 2.13116 A46 2.28481 0.00215 0.00000 -0.01157 -0.01149 2.27333 A47 1.87141 -0.00419 0.00000 -0.01710 -0.01730 1.85410 A48 2.12480 0.00216 0.00000 0.02942 0.02951 2.15431 A49 1.92832 0.00244 0.00000 0.00167 0.00102 1.92934 D1 0.00034 -0.00026 0.00000 -0.02032 -0.02014 -0.01980 D2 2.91814 -0.00098 0.00000 -0.04279 -0.04247 2.87567 D3 -2.95662 0.00112 0.00000 -0.00231 -0.00179 -2.95841 D4 -0.03882 0.00041 0.00000 -0.02477 -0.02412 -0.06294 D5 -1.76879 -0.00001 0.00000 -0.01368 -0.01373 -1.78252 D6 0.07350 -0.00026 0.00000 -0.02777 -0.02797 0.04553 D7 2.71357 0.00366 0.00000 0.08282 0.08358 2.79716 D8 1.18676 -0.00139 0.00000 -0.03208 -0.03248 1.15428 D9 3.02905 -0.00165 0.00000 -0.04617 -0.04672 2.98233 D10 -0.61406 0.00228 0.00000 0.06442 0.06483 -0.54923 D11 -1.14345 0.00140 0.00000 0.00713 0.00780 -1.13565 D12 -2.98547 0.00093 0.00000 -0.00211 -0.00210 -2.98757 D13 0.60977 -0.00253 0.00000 -0.03199 -0.03197 0.57780 D14 1.77398 0.00059 0.00000 -0.01654 -0.01588 1.75810 D15 -0.06805 0.00012 0.00000 -0.02578 -0.02578 -0.09382 D16 -2.75599 -0.00335 0.00000 -0.05566 -0.05565 -2.81163 D17 -0.03201 0.00055 0.00000 0.01459 0.01527 -0.01674 D18 -1.94871 0.00348 0.00000 0.09767 0.09925 -1.84946 D19 2.57827 0.00340 0.00000 0.11478 0.11608 2.69435 D20 1.94653 -0.00356 0.00000 -0.10240 -0.10282 1.84371 D21 0.02982 -0.00063 0.00000 -0.01931 -0.01884 0.01098 D22 -1.72638 -0.00071 0.00000 -0.00220 -0.00202 -1.72840 D23 -2.62655 -0.00265 0.00000 -0.07964 -0.08007 -2.70662 D24 1.73993 0.00028 0.00000 0.00344 0.00392 1.74384 D25 -0.01627 0.00020 0.00000 0.02055 0.02074 0.00447 D26 -3.04562 -0.00068 0.00000 0.00471 0.00400 -3.04162 D27 -0.94631 0.00072 0.00000 0.02303 0.02220 -0.92411 D28 1.11379 -0.00062 0.00000 -0.00305 -0.00248 1.11131 D29 0.97065 -0.00084 0.00000 0.00012 0.00055 0.97120 D30 3.06996 0.00057 0.00000 0.01844 0.01876 3.08872 D31 -1.15312 -0.00077 0.00000 -0.00764 -0.00593 -1.15905 D32 -0.93446 -0.00281 0.00000 -0.01456 -0.01414 -0.94860 D33 1.16485 -0.00140 0.00000 0.00377 0.00406 1.16892 D34 -3.05823 -0.00274 0.00000 -0.02232 -0.02062 -3.07885 D35 0.58530 -0.00646 0.00000 -0.17034 -0.16948 0.41582 D36 -2.62767 -0.00436 0.00000 -0.15669 -0.15549 -2.78316 D37 -3.07505 -0.00231 0.00000 -0.06343 -0.06383 -3.13888 D38 -0.00484 -0.00021 0.00000 -0.04978 -0.04984 -0.05468 D39 -1.19630 -0.00105 0.00000 -0.01432 -0.01470 -1.21100 D40 1.87392 0.00106 0.00000 -0.00068 -0.00071 1.87321 D41 -1.03559 0.00190 0.00000 0.03519 0.03488 -1.00071 D42 3.13900 0.00084 0.00000 0.01878 0.01973 -3.12445 D43 1.06470 0.00193 0.00000 0.05014 0.04995 1.11466 D44 2.97066 0.00172 0.00000 0.05421 0.05325 3.02391 D45 0.86207 0.00066 0.00000 0.03780 0.03809 0.90016 D46 -1.21223 0.00176 0.00000 0.06916 0.06832 -1.14391 D47 0.89620 0.00184 0.00000 0.02561 0.02521 0.92141 D48 -1.21239 0.00078 0.00000 0.00920 0.01006 -1.20233 D49 2.99649 0.00188 0.00000 0.04056 0.04028 3.03677 D50 -3.12208 0.00022 0.00000 0.01111 0.01050 -3.11159 D51 0.03182 -0.00016 0.00000 0.01566 0.01543 0.04726 D52 -0.46338 0.00326 0.00000 0.09668 0.09703 -0.36635 D53 2.69053 0.00288 0.00000 0.10122 0.10197 2.79249 D54 1.23056 0.00072 0.00000 0.05417 0.05430 1.28485 D55 -1.89872 0.00034 0.00000 0.05871 0.05924 -1.83949 D56 2.85737 -0.00202 0.00000 -0.05550 -0.05613 2.80124 D57 -1.40078 -0.00237 0.00000 -0.05984 -0.06049 -1.46126 D58 0.66886 -0.00258 0.00000 -0.05541 -0.05585 0.61301 D59 1.09774 -0.00196 0.00000 -0.01715 -0.01612 1.08162 D60 3.12278 -0.00231 0.00000 -0.02148 -0.02048 3.10230 D61 -1.09077 -0.00252 0.00000 -0.01706 -0.01584 -1.10661 D62 -0.77098 0.00184 0.00000 0.05579 0.05564 -0.71533 D63 1.25406 0.00149 0.00000 0.05145 0.05129 1.30535 D64 -2.95949 0.00128 0.00000 0.05588 0.05593 -2.90356 D65 -0.48625 0.00212 0.00000 0.03721 0.03696 -0.44929 D66 -2.66716 0.00150 0.00000 0.03954 0.03949 -2.62767 D67 1.57914 0.00243 0.00000 0.04860 0.04840 1.62754 D68 1.28306 0.00104 0.00000 0.05328 0.05309 1.33614 D69 -0.89785 0.00042 0.00000 0.05561 0.05561 -0.84224 D70 -2.93474 0.00135 0.00000 0.06467 0.06452 -2.87022 D71 3.10146 -0.00163 0.00000 0.00340 0.00344 3.10490 D72 0.92055 -0.00225 0.00000 0.00573 0.00597 0.92652 D73 -1.11634 -0.00132 0.00000 0.01479 0.01488 -1.10146 D74 -0.12508 0.00039 0.00000 0.00812 0.00814 -0.11693 D75 2.05460 0.00030 0.00000 0.00205 0.00190 2.05650 D76 -2.16995 0.00001 0.00000 -0.00778 -0.00775 -2.17770 D77 -2.30791 -0.00020 0.00000 0.00495 0.00506 -2.30285 D78 -0.12823 -0.00029 0.00000 -0.00111 -0.00118 -0.12941 D79 1.93041 -0.00057 0.00000 -0.01095 -0.01084 1.91957 D80 1.91859 0.00016 0.00000 0.01272 0.01283 1.93142 D81 -2.18492 0.00007 0.00000 0.00665 0.00659 -2.17833 D82 -0.12628 -0.00021 0.00000 -0.00318 -0.00307 -0.12935 D83 -0.03524 -0.00006 0.00000 -0.04845 -0.04889 -0.08413 D84 3.11751 -0.00043 0.00000 -0.04454 -0.04469 3.07282 D85 0.02589 0.00011 0.00000 0.06079 0.06025 0.08614 D86 3.10406 0.00201 0.00000 0.07112 0.07119 -3.10793 Item Value Threshold Converged? Maximum Force 0.006463 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.380902 0.001800 NO RMS Displacement 0.059670 0.001200 NO Predicted change in Energy=-9.123766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.788879 0.777185 1.657712 2 1 0 -1.269502 0.980179 2.573726 3 6 0 -3.198692 0.758132 1.646028 4 1 0 -3.734206 0.929244 2.559383 5 6 0 -3.239661 2.860615 -0.204531 6 1 0 -3.881440 2.808574 -1.054142 7 6 0 -1.878582 2.925425 -0.206549 8 1 0 -1.238526 2.920115 -1.058924 9 6 0 -1.124412 0.775789 0.477099 10 1 0 -0.063315 0.937476 0.459692 11 6 0 -3.851536 0.813741 0.452961 12 1 0 -4.918316 0.943641 0.454691 13 6 0 -1.706588 0.076724 -0.733120 14 1 0 -1.252816 0.442619 -1.644582 15 1 0 -1.429637 -0.968390 -0.638820 16 6 0 -3.260589 0.175636 -0.801096 17 1 0 -3.580277 0.707109 -1.687145 18 1 0 -3.668317 -0.827130 -0.869772 19 6 0 -1.445818 3.587725 1.046923 20 6 0 -3.731640 3.492822 1.063557 21 8 0 -0.368430 3.872517 1.442853 22 8 0 -4.846116 3.645742 1.468772 23 8 0 -2.598871 3.840743 1.788969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072399 0.000000 3 C 1.409990 2.152139 0.000000 4 H 2.149519 2.465272 1.072507 0.000000 5 C 3.148555 3.890537 2.801193 3.407930 0.000000 6 H 3.982399 4.829769 3.458522 4.075674 1.066033 7 C 2.845778 3.447446 3.141956 3.883099 1.362623 8 H 3.503591 4.118307 3.979093 4.825363 2.176711 9 C 1.354756 2.111556 2.381038 3.342226 3.047195 10 H 2.106778 2.434306 3.357103 4.228972 3.772112 11 C 2.388999 3.345482 1.361142 2.112847 2.235258 12 H 3.356836 4.219655 2.100192 2.414964 2.631966 13 C 2.492689 3.455793 2.889816 3.959622 3.221765 14 H 3.362208 4.252455 3.835896 4.905856 3.444997 15 H 2.906914 3.760721 3.366150 4.374993 4.257473 16 C 2.928059 4.000143 2.516257 3.476357 2.750535 17 H 3.795008 4.854819 3.355332 4.255119 2.636617 18 H 3.534727 4.569285 3.010458 3.853349 3.771705 19 C 2.896531 3.026798 3.382024 3.819918 2.304929 20 C 3.391464 3.828330 2.846372 2.968069 1.499925 21 O 3.412465 3.233638 4.213199 4.608464 3.461471 22 O 4.196548 4.595467 3.329221 3.131315 2.448890 23 O 3.171546 3.250522 3.143677 3.218595 2.311991 6 7 8 9 10 6 H 0.000000 7 C 2.177960 0.000000 8 H 2.645270 1.065947 0.000000 9 C 3.752081 2.378462 2.640175 0.000000 10 H 4.513399 2.773267 2.760104 1.073486 0.000000 11 C 2.500322 2.964238 3.681090 2.727495 3.790247 12 H 2.613363 3.688454 4.442785 3.797681 4.855007 13 C 3.506570 2.902060 2.900018 1.514018 2.205457 14 H 3.585529 2.936638 2.545817 2.151516 2.467340 15 H 4.522088 3.943375 3.915800 2.092988 2.589574 16 C 2.716956 3.134449 3.418681 2.560707 3.520305 17 H 2.215298 3.163678 3.282660 3.274132 4.126863 18 H 3.646609 4.210070 4.470069 3.294672 4.228162 19 C 3.309652 1.482267 2.218842 2.887037 3.046304 20 C 2.230534 2.317096 3.323933 3.811016 4.511214 21 O 4.439391 2.428593 2.814786 3.330753 3.110332 22 O 2.827817 3.483076 4.464357 4.803241 5.588213 23 O 3.285366 2.310566 3.287641 3.645405 4.077374 11 12 13 14 15 11 C 0.000000 12 H 1.074661 0.000000 13 C 2.559450 3.532370 0.000000 14 H 3.360173 4.253688 1.081920 0.000000 15 H 3.198996 4.125835 1.085292 1.741772 0.000000 16 C 1.526124 2.216956 1.558629 2.194060 2.165067 17 H 2.159862 2.536485 2.195053 2.342827 2.920879 18 H 2.115574 2.540144 2.164257 2.836766 2.254990 19 C 3.719577 4.404561 3.945083 4.144048 4.858001 20 C 2.750396 2.877020 4.358739 4.773083 5.300917 21 O 4.740044 5.500567 4.575322 4.698786 5.375305 22 O 3.168799 2.887027 5.238593 5.732780 6.115921 23 O 3.537913 3.943771 4.617893 5.014816 5.512625 16 17 18 19 20 16 C 0.000000 17 H 1.081548 0.000000 18 H 1.084665 1.740615 0.000000 19 C 4.283797 4.508767 5.301336 0.000000 20 C 3.834390 3.917840 4.733261 2.287851 0.000000 21 O 5.202578 5.489321 6.190652 1.182638 3.405762 22 O 4.439351 4.494188 5.182913 3.426857 1.195676 23 O 4.536443 4.781860 5.477377 1.394339 1.389402 21 22 23 21 O 0.000000 22 O 4.483499 0.000000 23 O 2.257359 2.278302 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850193 -0.708247 -1.435154 2 1 0 0.321789 -1.245020 -2.198505 3 6 0 0.813555 0.701211 -1.422584 4 1 0 0.271479 1.219721 -2.189117 5 6 0 -0.380293 0.675479 1.111335 6 1 0 -0.021757 1.327679 1.874561 7 6 0 -0.382189 -0.687017 1.129848 8 1 0 -0.011981 -1.317391 1.905616 9 6 0 1.348247 -1.359746 -0.356796 10 1 0 1.251154 -2.426327 -0.283658 11 6 0 1.209407 1.363649 -0.301341 12 1 0 1.045185 2.424148 -0.244178 13 6 0 2.445692 -0.736875 0.479803 14 1 0 2.491318 -1.195694 1.458554 15 1 0 3.377854 -0.971827 -0.023913 16 6 0 2.317271 0.812406 0.591870 17 1 0 2.168779 1.119321 1.618271 18 1 0 3.246835 1.261492 0.259109 19 6 0 -1.469342 -1.159556 0.239948 20 6 0 -1.484200 1.127936 0.202243 21 8 0 -1.842838 -2.251761 -0.017386 22 8 0 -1.831828 2.230938 -0.101372 23 8 0 -2.044172 -0.025620 -0.332712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2283583 0.8843893 0.6687932 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.5523460753 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.004231 0.001852 -0.006152 Ang= -0.88 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608460684 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001512034 -0.000063544 0.000962146 2 1 -0.000461959 0.001172113 -0.000278200 3 6 0.001066626 0.001548596 -0.000345599 4 1 0.000064264 0.000798648 -0.000425976 5 6 0.004941438 0.016743984 0.005969420 6 1 -0.000198461 -0.004597447 0.001567989 7 6 -0.009684032 0.009255258 -0.002197619 8 1 0.001371031 -0.006435259 0.001546270 9 6 0.005772008 -0.004351121 -0.000610532 10 1 0.000093134 0.002239662 0.000937731 11 6 -0.004807946 -0.013040472 -0.002454765 12 1 0.000450056 0.002523089 -0.000740211 13 6 -0.001975024 0.002446933 -0.001536491 14 1 -0.000208227 0.000291196 0.000168682 15 1 0.000574279 -0.000003581 -0.000696261 16 6 0.000470454 0.000690754 0.003185099 17 1 -0.000179750 -0.001009098 0.000094360 18 1 -0.000458411 0.000184042 0.000031822 19 6 -0.008659595 -0.008658562 -0.004440384 20 6 -0.006122995 -0.008404846 -0.001543175 21 8 0.015428863 0.006305199 0.004799537 22 8 0.008869798 0.003930975 -0.002853701 23 8 -0.004833517 -0.001566520 -0.001140144 ------------------------------------------------------------------- Cartesian Forces: Max 0.016743984 RMS 0.004821424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017180936 RMS 0.001995612 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16021 -0.00488 0.00216 0.00287 0.00761 Eigenvalues --- 0.01007 0.01613 0.01721 0.01979 0.02107 Eigenvalues --- 0.02285 0.02394 0.02532 0.02832 0.03386 Eigenvalues --- 0.03652 0.04015 0.04205 0.04536 0.04633 Eigenvalues --- 0.04839 0.04919 0.05194 0.05834 0.06069 Eigenvalues --- 0.06644 0.07007 0.08115 0.08327 0.08937 Eigenvalues --- 0.09294 0.11214 0.11920 0.12107 0.13093 Eigenvalues --- 0.13161 0.13594 0.15127 0.18583 0.19428 Eigenvalues --- 0.20183 0.21512 0.23908 0.26063 0.28051 Eigenvalues --- 0.28763 0.34873 0.37677 0.37936 0.39522 Eigenvalues --- 0.39782 0.40013 0.40155 0.40499 0.40607 Eigenvalues --- 0.40654 0.40953 0.41325 0.44643 0.58545 Eigenvalues --- 0.60835 0.69688 0.80110 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.66390 0.53361 -0.16764 0.12725 -0.11305 R5 D23 D16 A25 R3 1 -0.10455 -0.10205 -0.10035 -0.09798 -0.09629 RFO step: Lambda0=7.301545432D-04 Lambda=-6.80041823D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.04366887 RMS(Int)= 0.00402751 Iteration 2 RMS(Cart)= 0.00654476 RMS(Int)= 0.00018937 Iteration 3 RMS(Cart)= 0.00000965 RMS(Int)= 0.00018926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02654 -0.00024 0.00000 -0.00008 -0.00008 2.02647 R2 2.66449 0.00069 0.00000 -0.00691 -0.00681 2.65769 R3 2.56012 0.00138 0.00000 0.01618 0.01623 2.57634 R4 2.02675 -0.00027 0.00000 -0.00004 -0.00004 2.02671 R5 2.57219 0.00061 0.00000 0.00520 0.00525 2.57743 R6 2.01451 -0.00091 0.00000 -0.00219 -0.00219 2.01232 R7 2.57498 -0.00310 0.00000 -0.00528 -0.00570 2.56928 R8 4.22403 0.00623 0.00000 0.10647 0.10654 4.33057 R9 2.83445 -0.00636 0.00000 0.03052 0.03058 2.86503 R10 2.01435 -0.00038 0.00000 -0.00091 -0.00091 2.01344 R11 4.49464 0.00020 0.00000 -0.25371 -0.25403 4.24061 R12 2.80108 -0.00057 0.00000 -0.01808 -0.01815 2.78293 R13 2.02860 0.00041 0.00000 0.00081 0.00081 2.02940 R14 2.86108 0.00134 0.00000 -0.00005 -0.00006 2.86102 R15 2.03082 -0.00014 0.00000 -0.00088 -0.00088 2.02993 R16 2.88396 -0.00253 0.00000 -0.01789 -0.01765 2.86631 R17 2.04453 -0.00013 0.00000 0.00024 0.00024 2.04477 R18 2.05090 0.00009 0.00000 0.00001 0.00001 2.05092 R19 2.94538 0.00044 0.00000 -0.00056 -0.00025 2.94513 R20 2.04383 -0.00052 0.00000 -0.00070 -0.00070 2.04313 R21 2.04972 0.00000 0.00000 0.00084 0.00084 2.05056 R22 2.23486 0.01718 0.00000 0.02331 0.02331 2.25817 R23 2.63492 0.00154 0.00000 -0.01039 -0.01041 2.62450 R24 2.25950 -0.00873 0.00000 -0.00172 -0.00172 2.25778 R25 2.62559 -0.00220 0.00000 0.01000 0.01004 2.63563 A1 2.08735 0.00003 0.00000 -0.00022 -0.00039 2.08696 A2 2.10253 0.00026 0.00000 -0.00092 -0.00104 2.10149 A3 2.07507 -0.00039 0.00000 -0.00340 -0.00337 2.07170 A4 2.08293 -0.00033 0.00000 -0.00043 -0.00045 2.08248 A5 2.07862 0.00093 0.00000 0.00354 0.00367 2.08229 A6 2.09491 -0.00064 0.00000 -0.00109 -0.00122 2.09369 A7 2.21741 -0.00033 0.00000 0.01568 0.01524 2.23265 A8 1.59573 -0.00128 0.00000 -0.01741 -0.01723 1.57850 A9 2.09083 -0.00010 0.00000 0.00336 0.00320 2.09403 A10 1.89380 -0.00054 0.00000 -0.02506 -0.02526 1.86854 A11 1.88476 0.00106 0.00000 -0.00356 -0.00365 1.88111 A12 1.61832 0.00065 0.00000 0.01062 0.01089 1.62921 A13 2.21520 0.00024 0.00000 0.00656 0.00688 2.22208 A14 1.84763 0.00154 0.00000 0.03907 0.03866 1.88629 A15 1.88770 0.00127 0.00000 0.00683 0.00689 1.89459 A16 1.60575 -0.00234 0.00000 -0.04202 -0.04188 1.56387 A17 2.09801 -0.00059 0.00000 -0.00771 -0.00817 2.08984 A18 1.63904 -0.00135 0.00000 -0.00847 -0.00872 1.63032 A19 1.66497 -0.00096 0.00000 0.04757 0.04786 1.71283 A20 2.09299 0.00042 0.00000 -0.00797 -0.00778 2.08521 A21 2.10421 -0.00088 0.00000 -0.00472 -0.00535 2.09886 A22 1.74430 -0.00072 0.00000 -0.02525 -0.02522 1.71908 A23 1.63647 0.00030 0.00000 0.00117 0.00100 1.63747 A24 2.02269 0.00097 0.00000 0.00325 0.00329 2.02598 A25 1.73548 -0.00243 0.00000 -0.03158 -0.03158 1.70390 A26 2.07104 0.00047 0.00000 0.00532 0.00528 2.07632 A27 2.11467 -0.00010 0.00000 -0.00146 -0.00236 2.11230 A28 1.73302 -0.00006 0.00000 0.01408 0.01399 1.74702 A29 1.60598 0.00103 0.00000 -0.02100 -0.02098 1.58500 A30 2.02222 0.00026 0.00000 0.01242 0.01243 2.03465 A31 1.93476 -0.00014 0.00000 0.00514 0.00516 1.93991 A32 1.85152 -0.00018 0.00000 -0.00214 -0.00213 1.84940 A33 1.97028 0.00054 0.00000 -0.00259 -0.00263 1.96765 A34 1.86695 -0.00007 0.00000 -0.00253 -0.00254 1.86441 A35 1.93903 -0.00017 0.00000 -0.00045 -0.00040 1.93863 A36 1.89582 -0.00001 0.00000 0.00243 0.00239 1.89821 A37 1.95710 0.00058 0.00000 0.00766 0.00786 1.96496 A38 1.93186 -0.00007 0.00000 -0.00535 -0.00542 1.92644 A39 1.86818 -0.00032 0.00000 0.00309 0.00302 1.87120 A40 1.94080 -0.00069 0.00000 -0.00155 -0.00157 1.93923 A41 1.89534 0.00071 0.00000 -0.00022 -0.00035 1.89500 A42 1.86640 -0.00021 0.00000 -0.00391 -0.00387 1.86252 A43 2.28721 0.00188 0.00000 -0.00519 -0.00511 2.28211 A44 1.86469 -0.00346 0.00000 0.00489 0.00467 1.86936 A45 2.13116 0.00161 0.00000 0.00045 0.00054 2.13169 A46 2.27333 0.00282 0.00000 -0.00785 -0.00786 2.26547 A47 1.85410 0.00018 0.00000 -0.01513 -0.01514 1.83896 A48 2.15431 -0.00292 0.00000 0.02340 0.02340 2.17770 A49 1.92934 0.00099 0.00000 0.00516 0.00505 1.93439 D1 -0.01980 0.00018 0.00000 0.01147 0.01134 -0.00847 D2 2.87567 -0.00010 0.00000 0.02045 0.02039 2.89606 D3 -2.95841 0.00070 0.00000 0.03655 0.03627 -2.92214 D4 -0.06294 0.00042 0.00000 0.04552 0.04533 -0.01761 D5 -1.78252 0.00108 0.00000 0.02435 0.02420 -1.75832 D6 0.04553 -0.00027 0.00000 0.02205 0.02196 0.06749 D7 2.79716 0.00147 0.00000 -0.00514 -0.00512 2.79204 D8 1.15428 0.00052 0.00000 -0.00087 -0.00087 1.15341 D9 2.98233 -0.00082 0.00000 -0.00317 -0.00312 2.97921 D10 -0.54923 0.00091 0.00000 -0.03036 -0.03019 -0.57942 D11 -1.13565 -0.00030 0.00000 0.02629 0.02589 -1.10976 D12 -2.98757 0.00112 0.00000 0.02730 0.02711 -2.96047 D13 0.57780 -0.00063 0.00000 -0.01925 -0.01934 0.55846 D14 1.75810 -0.00054 0.00000 0.03542 0.03512 1.79322 D15 -0.09382 0.00088 0.00000 0.03644 0.03634 -0.05749 D16 -2.81163 -0.00087 0.00000 -0.01011 -0.01011 -2.82175 D17 -0.01674 -0.00032 0.00000 0.00648 0.00670 -0.01003 D18 -1.84946 0.00139 0.00000 0.02639 0.02665 -1.82281 D19 2.69435 0.00186 0.00000 0.01853 0.01877 2.71312 D20 1.84371 -0.00276 0.00000 -0.03074 -0.03100 1.81271 D21 0.01098 -0.00105 0.00000 -0.01083 -0.01105 -0.00007 D22 -1.72840 -0.00058 0.00000 -0.01869 -0.01893 -1.74732 D23 -2.70662 -0.00183 0.00000 -0.02983 -0.02980 -2.73642 D24 1.74384 -0.00012 0.00000 -0.00992 -0.00986 1.73398 D25 0.00447 0.00035 0.00000 -0.01778 -0.01774 -0.01327 D26 -3.04162 -0.00009 0.00000 0.00410 0.00452 -3.03710 D27 -0.92411 -0.00033 0.00000 0.00460 0.00479 -0.91932 D28 1.11131 0.00014 0.00000 0.01477 0.01480 1.12611 D29 0.97120 0.00103 0.00000 0.00270 0.00273 0.97394 D30 3.08872 0.00079 0.00000 0.00321 0.00300 3.09172 D31 -1.15905 0.00126 0.00000 0.01337 0.01301 -1.14604 D32 -0.94860 -0.00025 0.00000 0.00686 0.00705 -0.94155 D33 1.16892 -0.00048 0.00000 0.00736 0.00732 1.17624 D34 -3.07885 -0.00002 0.00000 0.01753 0.01733 -3.06152 D35 0.41582 -0.00292 0.00000 -0.04257 -0.04238 0.37344 D36 -2.78316 -0.00143 0.00000 -0.03360 -0.03338 -2.81654 D37 -3.13888 -0.00165 0.00000 -0.00542 -0.00543 3.13887 D38 -0.05468 -0.00015 0.00000 0.00355 0.00357 -0.05111 D39 -1.21100 -0.00181 0.00000 -0.02885 -0.02902 -1.24001 D40 1.87321 -0.00032 0.00000 -0.01989 -0.02002 1.85319 D41 -1.00071 0.00041 0.00000 0.01574 0.01536 -0.98535 D42 -3.12445 0.00038 0.00000 0.01698 0.01687 -3.10758 D43 1.11466 -0.00056 0.00000 0.01751 0.01725 1.13191 D44 3.02391 0.00064 0.00000 0.01444 0.01456 3.03846 D45 0.90016 0.00062 0.00000 0.01569 0.01607 0.91623 D46 -1.14391 -0.00033 0.00000 0.01621 0.01645 -1.12746 D47 0.92141 0.00158 0.00000 0.02708 0.02666 0.94807 D48 -1.20233 0.00155 0.00000 0.02832 0.02818 -1.17416 D49 3.03677 0.00060 0.00000 0.02885 0.02856 3.06533 D50 -3.11159 0.00083 0.00000 0.03650 0.03636 -3.07523 D51 0.04726 -0.00055 0.00000 0.02661 0.02662 0.07387 D52 -0.36635 0.00303 0.00000 0.05142 0.05136 -0.31499 D53 2.79249 0.00166 0.00000 0.04153 0.04162 2.83411 D54 1.28485 -0.00055 0.00000 -0.00332 -0.00299 1.28186 D55 -1.83949 -0.00192 0.00000 -0.01321 -0.01274 -1.85223 D56 2.80124 -0.00101 0.00000 -0.00909 -0.00907 2.79217 D57 -1.46126 -0.00126 0.00000 -0.01070 -0.01068 -1.47195 D58 0.61301 -0.00108 0.00000 -0.01056 -0.01059 0.60242 D59 1.08162 0.00008 0.00000 -0.06480 -0.06487 1.01675 D60 3.10230 -0.00017 0.00000 -0.06641 -0.06647 3.03582 D61 -1.10661 0.00000 0.00000 -0.06627 -0.06638 -1.17299 D62 -0.71533 0.00057 0.00000 -0.03755 -0.03756 -0.75289 D63 1.30535 0.00032 0.00000 -0.03916 -0.03917 1.26618 D64 -2.90356 0.00049 0.00000 -0.03902 -0.03907 -2.94263 D65 -0.44929 0.00034 0.00000 -0.02083 -0.02084 -0.47013 D66 -2.62767 0.00087 0.00000 -0.02044 -0.02049 -2.64817 D67 1.62754 0.00134 0.00000 -0.01473 -0.01474 1.61279 D68 1.33614 -0.00190 0.00000 -0.07152 -0.07130 1.26484 D69 -0.84224 -0.00137 0.00000 -0.07112 -0.07096 -0.91320 D70 -2.87022 -0.00090 0.00000 -0.06541 -0.06521 -2.93543 D71 3.10490 -0.00142 0.00000 -0.06464 -0.06470 3.04021 D72 0.92652 -0.00088 0.00000 -0.06425 -0.06435 0.86217 D73 -1.10146 -0.00041 0.00000 -0.05853 -0.05860 -1.16006 D74 -0.11693 0.00041 0.00000 0.03172 0.03172 -0.08521 D75 2.05650 0.00022 0.00000 0.02926 0.02930 2.08580 D76 -2.17770 0.00000 0.00000 0.02346 0.02347 -2.15424 D77 -2.30285 0.00032 0.00000 0.02722 0.02720 -2.27565 D78 -0.12941 0.00013 0.00000 0.02476 0.02478 -0.10463 D79 1.91957 -0.00009 0.00000 0.01896 0.01895 1.93851 D80 1.93142 0.00050 0.00000 0.02909 0.02907 1.96049 D81 -2.17833 0.00031 0.00000 0.02663 0.02664 -2.15168 D82 -0.12935 0.00009 0.00000 0.02083 0.02081 -0.10854 D83 -0.08413 0.00048 0.00000 -0.02533 -0.02527 -0.10940 D84 3.07282 -0.00075 0.00000 -0.03406 -0.03391 3.03891 D85 0.08614 -0.00011 0.00000 0.01374 0.01357 0.09971 D86 -3.10793 0.00148 0.00000 0.02078 0.02080 -3.08714 Item Value Threshold Converged? Maximum Force 0.017181 0.000450 NO RMS Force 0.001996 0.000300 NO Maximum Displacement 0.196758 0.001800 NO RMS Displacement 0.048213 0.001200 NO Predicted change in Energy=-2.552842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.818232 0.795576 1.662035 2 1 0 -1.304296 1.003725 2.579912 3 6 0 -3.223560 0.742329 1.650032 4 1 0 -3.762989 0.903304 2.562902 5 6 0 -3.223100 2.858068 -0.211460 6 1 0 -3.866583 2.799734 -1.057914 7 6 0 -1.863669 2.871909 -0.194663 8 1 0 -1.206798 2.817879 -1.031810 9 6 0 -1.154932 0.849850 0.472165 10 1 0 -0.098304 1.041596 0.464504 11 6 0 -3.882425 0.767303 0.456068 12 1 0 -4.948852 0.896215 0.453005 13 6 0 -1.711694 0.141516 -0.744569 14 1 0 -1.293923 0.546104 -1.657039 15 1 0 -1.372233 -0.886815 -0.672632 16 6 0 -3.269539 0.153190 -0.788067 17 1 0 -3.630589 0.657339 -1.673745 18 1 0 -3.621378 -0.871601 -0.847001 19 6 0 -1.417084 3.533737 1.042786 20 6 0 -3.708587 3.515831 1.065345 21 8 0 -0.320036 3.810762 1.427099 22 8 0 -4.823055 3.712348 1.448498 23 8 0 -2.554312 3.816335 1.788236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072359 0.000000 3 C 1.406388 2.148623 0.000000 4 H 2.145984 2.460802 1.072487 0.000000 5 C 3.120499 3.861625 2.818067 3.436519 0.000000 6 H 3.951014 4.798410 3.461121 4.088702 1.064874 7 C 2.785777 3.391353 3.128468 3.884197 1.359605 8 H 3.423501 4.042919 3.945568 4.808499 2.177169 9 C 1.363342 2.118628 2.382887 3.343052 2.962701 10 H 2.110155 2.435324 3.355929 4.225200 3.677070 11 C 2.390826 3.348635 1.363919 2.114595 2.291637 12 H 3.357479 4.221147 2.105513 2.420328 2.696034 13 C 2.496174 3.458547 2.894966 3.965791 3.154078 14 H 3.369478 4.261605 3.833891 4.902222 3.340150 15 H 2.912048 3.762685 3.387668 4.403285 4.202682 16 C 2.919238 3.991099 2.508690 3.469173 2.766044 17 H 3.798839 4.860578 3.349685 4.245846 2.673487 18 H 3.510852 4.541966 2.999701 3.846789 3.804336 19 C 2.835827 2.962505 3.379949 3.838384 2.300295 20 C 3.365898 3.792783 2.875660 3.011799 1.516107 21 O 3.375075 3.190172 4.230299 4.647288 3.467028 22 O 4.193104 4.582401 3.379351 3.202556 2.458681 23 O 3.111708 3.178060 3.149048 3.247577 2.316104 6 7 8 9 10 6 H 0.000000 7 C 2.182218 0.000000 8 H 2.659975 1.065464 0.000000 9 C 3.673722 2.244034 2.477452 0.000000 10 H 4.428175 2.626987 2.573499 1.073913 0.000000 11 C 2.534397 2.988008 3.684783 2.728789 3.794059 12 H 2.660370 3.720376 4.460991 3.794252 4.852740 13 C 3.436255 2.789361 2.738676 1.513988 2.207946 14 H 3.472230 2.805802 2.357852 2.155247 2.485148 15 H 4.467759 3.820729 3.725740 2.091360 2.575800 16 C 2.726440 3.117697 3.378592 2.558336 3.523483 17 H 2.241606 3.195936 3.309800 3.281900 4.146902 18 H 3.685554 4.186760 4.413232 3.284349 4.218107 19 C 3.309342 1.472663 2.204682 2.756371 2.878256 20 C 2.246328 2.325076 3.338284 3.739046 4.417803 21 O 4.446961 2.427831 2.796139 3.221172 2.940073 22 O 2.833691 3.487733 4.475413 4.754182 5.515835 23 O 3.294860 2.302351 3.281062 3.534167 3.934897 11 12 13 14 15 11 C 0.000000 12 H 1.074195 0.000000 13 C 2.558361 3.533122 0.000000 14 H 3.348805 4.234781 1.082046 0.000000 15 H 3.211096 4.151923 1.085299 1.740243 0.000000 16 C 1.516785 2.216403 1.558496 2.193753 2.166727 17 H 2.147467 2.513553 2.193536 2.339372 2.913213 18 H 2.110010 2.564640 2.164208 2.843079 2.255946 19 C 3.751706 4.447218 3.845594 4.028669 4.741935 20 C 2.820610 2.962365 4.318491 4.696941 5.278485 21 O 4.784993 5.556022 4.485110 4.595471 5.251973 22 O 3.246997 2.989554 5.219286 5.667825 6.128594 23 O 3.582618 4.005467 4.541960 4.914561 5.438088 16 17 18 19 20 16 C 0.000000 17 H 1.081179 0.000000 18 H 1.085109 1.738174 0.000000 19 C 4.267518 4.533520 5.276098 0.000000 20 C 3.864616 3.959757 4.786882 2.291683 0.000000 21 O 5.194647 5.524407 6.164002 1.194971 3.420545 22 O 4.481433 4.528074 5.265542 3.434696 1.194766 23 O 4.535143 4.808632 5.482687 1.388828 1.394713 21 22 23 21 O 0.000000 22 O 4.504145 0.000000 23 O 2.263281 2.296395 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802669 -0.687948 -1.439849 2 1 0 0.251193 -1.200792 -2.203275 3 6 0 0.835618 0.718038 -1.433134 4 1 0 0.313890 1.259205 -2.198097 5 6 0 -0.354856 0.669048 1.120662 6 1 0 0.028850 1.309045 1.880353 7 6 0 -0.354315 -0.690302 1.094305 8 1 0 0.040803 -1.350453 1.831391 9 6 0 1.240264 -1.358359 -0.336326 10 1 0 1.083249 -2.418349 -0.265225 11 6 0 1.282279 1.370067 -0.321546 12 1 0 1.149794 2.433922 -0.254056 13 6 0 2.369129 -0.795097 0.500668 14 1 0 2.370966 -1.224990 1.493650 15 1 0 3.286991 -1.115275 0.018081 16 6 0 2.353026 0.762023 0.564129 17 1 0 2.241496 1.109125 1.581985 18 1 0 3.310022 1.132269 0.211231 19 6 0 -1.450522 -1.142446 0.221018 20 6 0 -1.476820 1.149086 0.221028 21 8 0 -1.842363 -2.242358 -0.033169 22 8 0 -1.826933 2.261759 -0.037513 23 8 0 -2.025214 -0.006697 -0.334540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248042 0.8975136 0.6739379 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4958104847 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.004984 -0.002485 0.008545 Ang= -1.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608904542 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001671703 -0.000932404 -0.001104649 2 1 -0.000241253 0.000635528 -0.000378800 3 6 0.000666528 0.000895387 -0.000677036 4 1 0.000080703 0.000631686 -0.000264725 5 6 -0.005704588 0.015003246 0.013957580 6 1 -0.000071612 -0.003345992 0.000788427 7 6 -0.003154020 0.005480351 -0.005010143 8 1 -0.000222868 -0.002366305 0.000202904 9 6 0.004327006 -0.005248388 0.002059159 10 1 -0.000025797 0.001458266 0.000743864 11 6 0.000010603 -0.003745997 0.001429845 12 1 0.000334996 0.001497876 -0.000840086 13 6 -0.001061339 -0.001225596 -0.000358732 14 1 -0.000000205 0.000405541 0.000521668 15 1 -0.000252599 -0.000250688 -0.001044484 16 6 -0.000153452 -0.001161316 -0.000996468 17 1 -0.000118298 -0.000996575 -0.000519955 18 1 -0.000350306 0.000022821 0.000163626 19 6 0.011376174 0.003377194 0.005103318 20 6 -0.000760771 -0.014395373 -0.015085621 21 8 -0.004784482 -0.000456042 -0.001888048 22 8 0.011605926 0.004369111 0.001195644 23 8 -0.009828641 0.000347665 0.002002712 ------------------------------------------------------------------- Cartesian Forces: Max 0.015085621 RMS 0.004675118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014845016 RMS 0.002044929 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16030 -0.00490 0.00198 0.00664 0.00769 Eigenvalues --- 0.01114 0.01597 0.01774 0.01978 0.02141 Eigenvalues --- 0.02297 0.02452 0.02717 0.02902 0.03482 Eigenvalues --- 0.03647 0.04155 0.04366 0.04628 0.04644 Eigenvalues --- 0.04839 0.04889 0.05240 0.05834 0.06078 Eigenvalues --- 0.06694 0.06990 0.08116 0.08696 0.08954 Eigenvalues --- 0.09587 0.11209 0.12045 0.12132 0.13186 Eigenvalues --- 0.13465 0.13746 0.15232 0.18647 0.19408 Eigenvalues --- 0.20346 0.21517 0.23920 0.26031 0.28011 Eigenvalues --- 0.28761 0.34861 0.37677 0.37936 0.39524 Eigenvalues --- 0.39782 0.40012 0.40155 0.40500 0.40607 Eigenvalues --- 0.40654 0.40954 0.41333 0.44655 0.58577 Eigenvalues --- 0.60991 0.69715 0.80907 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.65966 0.53742 -0.17089 0.12972 -0.11269 R5 D23 D16 R3 A25 1 -0.10293 -0.10149 -0.10024 -0.09720 -0.09573 RFO step: Lambda0=1.643794666D-04 Lambda=-9.50824366D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.05433936 RMS(Int)= 0.00217809 Iteration 2 RMS(Cart)= 0.00234636 RMS(Int)= 0.00079327 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00079327 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02647 -0.00032 0.00000 0.00021 0.00021 2.02668 R2 2.65769 -0.00086 0.00000 -0.00972 -0.01017 2.64751 R3 2.57634 -0.00074 0.00000 0.00296 0.00291 2.57925 R4 2.02671 -0.00017 0.00000 -0.00011 -0.00011 2.02659 R5 2.57743 -0.00093 0.00000 0.00353 0.00313 2.58056 R6 2.01232 -0.00040 0.00000 -0.00530 -0.00530 2.00702 R7 2.56928 0.00133 0.00000 0.06434 0.06311 2.63239 R8 4.33057 0.00242 0.00000 0.01534 0.01487 4.34544 R9 2.86503 -0.01485 0.00000 -0.19064 -0.19041 2.67462 R10 2.01344 -0.00018 0.00000 -0.00037 -0.00037 2.01307 R11 4.24061 0.00483 0.00000 -0.07032 -0.07014 4.17047 R12 2.78293 0.00430 0.00000 0.05786 0.05723 2.84016 R13 2.02940 0.00023 0.00000 0.00164 0.00164 2.03105 R14 2.86102 0.00238 0.00000 0.00829 0.00896 2.86999 R15 2.02993 -0.00015 0.00000 0.00012 0.00012 2.03005 R16 2.86631 0.00148 0.00000 0.02375 0.02380 2.89010 R17 2.04477 -0.00029 0.00000 -0.00029 -0.00029 2.04448 R18 2.05092 0.00009 0.00000 -0.00003 -0.00003 2.05089 R19 2.94513 0.00057 0.00000 0.00821 0.00916 2.95429 R20 2.04313 0.00000 0.00000 -0.00073 -0.00073 2.04240 R21 2.05056 0.00008 0.00000 0.00029 0.00029 2.05085 R22 2.25817 -0.00511 0.00000 -0.02575 -0.02575 2.23241 R23 2.62450 0.00227 0.00000 0.00850 0.00871 2.63322 R24 2.25778 -0.00972 0.00000 0.00326 0.00326 2.26104 R25 2.63563 -0.00400 0.00000 -0.01358 -0.01258 2.62304 A1 2.08696 -0.00027 0.00000 -0.00141 -0.00145 2.08551 A2 2.10149 -0.00039 0.00000 -0.00515 -0.00508 2.09641 A3 2.07170 0.00059 0.00000 0.00087 0.00046 2.07216 A4 2.08248 -0.00019 0.00000 0.00282 0.00308 2.08556 A5 2.08229 0.00060 0.00000 0.00050 -0.00020 2.08209 A6 2.09369 -0.00041 0.00000 0.00112 0.00134 2.09503 A7 2.23265 -0.00024 0.00000 0.00383 0.00166 2.23431 A8 1.57850 -0.00110 0.00000 -0.07621 -0.07590 1.50260 A9 2.09403 0.00014 0.00000 0.00560 0.00538 2.09941 A10 1.86854 -0.00007 0.00000 0.00355 0.00288 1.87142 A11 1.88111 0.00047 0.00000 0.01973 0.01919 1.90030 A12 1.62921 0.00045 0.00000 0.01119 0.01133 1.64054 A13 2.22208 0.00019 0.00000 -0.01832 -0.01822 2.20387 A14 1.88629 -0.00054 0.00000 -0.01668 -0.01696 1.86933 A15 1.89459 -0.00041 0.00000 -0.03717 -0.03756 1.85703 A16 1.56387 -0.00049 0.00000 0.00501 0.00392 1.56779 A17 2.08984 0.00039 0.00000 0.04914 0.04903 2.13887 A18 1.63032 0.00080 0.00000 0.03862 0.03961 1.66993 A19 1.71283 -0.00148 0.00000 0.02856 0.02932 1.74215 A20 2.08521 0.00029 0.00000 -0.01643 -0.01659 2.06862 A21 2.09886 -0.00084 0.00000 0.00628 0.00557 2.10443 A22 1.71908 -0.00038 0.00000 -0.01567 -0.01553 1.70355 A23 1.63747 0.00145 0.00000 0.00240 0.00129 1.63875 A24 2.02598 0.00073 0.00000 0.00386 0.00466 2.03064 A25 1.70390 -0.00136 0.00000 -0.02894 -0.02827 1.67564 A26 2.07632 0.00050 0.00000 0.00554 0.00483 2.08115 A27 2.11230 -0.00003 0.00000 -0.01710 -0.01775 2.09455 A28 1.74702 -0.00119 0.00000 -0.02528 -0.02548 1.72154 A29 1.58500 0.00228 0.00000 0.05479 0.05404 1.63904 A30 2.03465 -0.00036 0.00000 0.01150 0.01292 2.04757 A31 1.93991 -0.00027 0.00000 0.00143 0.00175 1.94166 A32 1.84940 0.00039 0.00000 0.00572 0.00652 1.85592 A33 1.96765 0.00027 0.00000 -0.00291 -0.00483 1.96282 A34 1.86441 -0.00005 0.00000 -0.00429 -0.00457 1.85984 A35 1.93863 -0.00012 0.00000 -0.00677 -0.00587 1.93276 A36 1.89821 -0.00022 0.00000 0.00759 0.00780 1.90601 A37 1.96496 -0.00066 0.00000 -0.00151 -0.00411 1.96086 A38 1.92644 0.00041 0.00000 0.01037 0.01147 1.93792 A39 1.87120 0.00015 0.00000 -0.00545 -0.00500 1.86620 A40 1.93923 0.00000 0.00000 0.00266 0.00341 1.94264 A41 1.89500 0.00050 0.00000 -0.00149 -0.00078 1.89421 A42 1.86252 -0.00038 0.00000 -0.00538 -0.00575 1.85678 A43 2.28211 0.00242 0.00000 0.00497 0.00588 2.28798 A44 1.86936 -0.00457 0.00000 -0.03076 -0.03260 1.83676 A45 2.13169 0.00215 0.00000 0.02573 0.02663 2.15832 A46 2.26547 0.00547 0.00000 0.04493 0.04406 2.30953 A47 1.83896 0.00493 0.00000 0.05181 0.05025 1.88921 A48 2.17770 -0.01032 0.00000 -0.09304 -0.09373 2.08398 A49 1.93439 -0.00039 0.00000 -0.01381 -0.01422 1.92017 D1 -0.00847 -0.00009 0.00000 0.00084 0.00072 -0.00774 D2 2.89606 -0.00013 0.00000 0.02193 0.02172 2.91779 D3 -2.92214 0.00030 0.00000 0.02923 0.02921 -2.89293 D4 -0.01761 0.00027 0.00000 0.05032 0.05022 0.03260 D5 -1.75832 0.00095 0.00000 0.01700 0.01662 -1.74169 D6 0.06749 -0.00033 0.00000 0.01132 0.01114 0.07862 D7 2.79204 0.00034 0.00000 -0.00489 -0.00465 2.78739 D8 1.15341 0.00057 0.00000 -0.01112 -0.01155 1.14185 D9 2.97921 -0.00072 0.00000 -0.01680 -0.01704 2.96217 D10 -0.57942 -0.00004 0.00000 -0.03301 -0.03283 -0.61225 D11 -1.10976 -0.00161 0.00000 -0.02754 -0.02723 -1.13698 D12 -2.96047 0.00048 0.00000 0.01845 0.01859 -2.94187 D13 0.55846 0.00024 0.00000 0.01609 0.01577 0.57423 D14 1.79322 -0.00162 0.00000 -0.00608 -0.00587 1.78735 D15 -0.05749 0.00048 0.00000 0.03991 0.03995 -0.01754 D16 -2.82175 0.00023 0.00000 0.03755 0.03713 -2.78461 D17 -0.01003 0.00020 0.00000 0.04685 0.04642 0.03638 D18 -1.82281 0.00124 0.00000 0.06408 0.06462 -1.75820 D19 2.71312 0.00071 0.00000 0.04182 0.04123 2.75435 D20 1.81271 -0.00149 0.00000 -0.05239 -0.05313 1.75958 D21 -0.00007 -0.00045 0.00000 -0.03516 -0.03493 -0.03500 D22 -1.74732 -0.00097 0.00000 -0.05741 -0.05831 -1.80564 D23 -2.73642 -0.00085 0.00000 -0.03144 -0.03222 -2.76865 D24 1.73398 0.00019 0.00000 -0.01421 -0.01403 1.71996 D25 -0.01327 -0.00033 0.00000 -0.03646 -0.03741 -0.05068 D26 -3.03710 -0.00007 0.00000 0.01118 0.01098 -3.02612 D27 -0.91932 -0.00026 0.00000 0.00189 0.00244 -0.91688 D28 1.12611 -0.00028 0.00000 0.02229 0.02350 1.14961 D29 0.97394 0.00065 0.00000 0.03719 0.03702 1.01096 D30 3.09172 0.00046 0.00000 0.02791 0.02848 3.12020 D31 -1.14604 0.00044 0.00000 0.04831 0.04954 -1.09649 D32 -0.94155 0.00001 0.00000 0.01178 0.01210 -0.92945 D33 1.17624 -0.00018 0.00000 0.00249 0.00356 1.17979 D34 -3.06152 -0.00020 0.00000 0.02289 0.02462 -3.03690 D35 0.37344 -0.00210 0.00000 -0.17083 -0.17199 0.20146 D36 -2.81654 -0.00059 0.00000 -0.08890 -0.08913 -2.90567 D37 3.13887 -0.00126 0.00000 -0.10079 -0.10188 3.03699 D38 -0.05111 0.00024 0.00000 -0.01886 -0.01903 -0.07014 D39 -1.24001 -0.00109 0.00000 -0.08957 -0.09101 -1.33103 D40 1.85319 0.00041 0.00000 -0.00764 -0.00816 1.84503 D41 -0.98535 0.00041 0.00000 0.03284 0.03238 -0.95297 D42 -3.10758 0.00059 0.00000 0.04654 0.04627 -3.06130 D43 1.13191 -0.00040 0.00000 0.04448 0.04357 1.17548 D44 3.03846 0.00054 0.00000 0.05493 0.05466 3.09312 D45 0.91623 0.00072 0.00000 0.06863 0.06855 0.98479 D46 -1.12746 -0.00027 0.00000 0.06657 0.06585 -1.06162 D47 0.94807 0.00016 0.00000 0.00435 0.00338 0.95145 D48 -1.17416 0.00034 0.00000 0.01806 0.01727 -1.15688 D49 3.06533 -0.00064 0.00000 0.01600 0.01457 3.07990 D50 -3.07523 0.00022 0.00000 0.06823 0.06835 -3.00688 D51 0.07387 -0.00003 0.00000 0.07765 0.07732 0.15119 D52 -0.31499 0.00066 0.00000 0.04685 0.04564 -0.26935 D53 2.83411 0.00040 0.00000 0.05626 0.05461 2.88872 D54 1.28186 0.00058 0.00000 0.07842 0.07952 1.36138 D55 -1.85223 0.00032 0.00000 0.08784 0.08849 -1.76374 D56 2.79217 -0.00045 0.00000 -0.06899 -0.06923 2.72293 D57 -1.47195 -0.00042 0.00000 -0.07011 -0.07006 -1.54200 D58 0.60242 -0.00029 0.00000 -0.05884 -0.05909 0.54333 D59 1.01675 0.00056 0.00000 -0.10514 -0.10566 0.91109 D60 3.03582 0.00059 0.00000 -0.10626 -0.10648 2.92934 D61 -1.17299 0.00072 0.00000 -0.09499 -0.09552 -1.26851 D62 -0.75289 0.00012 0.00000 -0.08937 -0.08959 -0.84248 D63 1.26618 0.00015 0.00000 -0.09050 -0.09042 1.17577 D64 -2.94263 0.00028 0.00000 -0.07923 -0.07945 -3.02208 D65 -0.47013 -0.00009 0.00000 -0.10120 -0.10098 -0.57111 D66 -2.64817 0.00008 0.00000 -0.11150 -0.11123 -2.75940 D67 1.61279 0.00024 0.00000 -0.10748 -0.10756 1.50523 D68 1.26484 -0.00030 0.00000 -0.10355 -0.10384 1.16099 D69 -0.91320 -0.00013 0.00000 -0.11385 -0.11409 -1.02729 D70 -2.93543 0.00003 0.00000 -0.10983 -0.11042 -3.04585 D71 3.04021 -0.00050 0.00000 -0.10246 -0.10224 2.93797 D72 0.86217 -0.00033 0.00000 -0.11277 -0.11249 0.74968 D73 -1.16006 -0.00018 0.00000 -0.10874 -0.10881 -1.26887 D74 -0.08521 0.00014 0.00000 0.11529 0.11479 0.02958 D75 2.08580 0.00019 0.00000 0.12988 0.12948 2.21528 D76 -2.15424 0.00003 0.00000 0.12396 0.12397 -2.03027 D77 -2.27565 0.00038 0.00000 0.12099 0.12075 -2.15490 D78 -0.10463 0.00043 0.00000 0.13558 0.13544 0.03080 D79 1.93851 0.00027 0.00000 0.12966 0.12993 2.06844 D80 1.96049 0.00064 0.00000 0.12553 0.12502 2.08551 D81 -2.15168 0.00068 0.00000 0.14012 0.13971 -2.01197 D82 -0.10854 0.00052 0.00000 0.13420 0.13420 0.02566 D83 -0.10940 0.00041 0.00000 -0.08948 -0.08915 -0.19855 D84 3.03891 0.00018 0.00000 -0.08097 -0.08095 2.95796 D85 0.09971 -0.00005 0.00000 0.07142 0.07379 0.17350 D86 -3.08714 0.00189 0.00000 0.15266 0.14829 -2.93885 Item Value Threshold Converged? Maximum Force 0.014845 0.000450 NO RMS Force 0.002045 0.000300 NO Maximum Displacement 0.287507 0.001800 NO RMS Displacement 0.054393 0.001200 NO Predicted change in Energy=-7.189645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849984 0.772856 1.656878 2 1 0 -1.337250 0.962653 2.579525 3 6 0 -3.250654 0.748324 1.638608 4 1 0 -3.793512 0.912523 2.548798 5 6 0 -3.211941 2.877594 -0.170940 6 1 0 -3.871387 2.775689 -0.997220 7 6 0 -1.818995 2.868156 -0.178713 8 1 0 -1.194083 2.785800 -1.037491 9 6 0 -1.179857 0.858179 0.470895 10 1 0 -0.121667 1.045160 0.491623 11 6 0 -3.903758 0.771314 0.439558 12 1 0 -4.964736 0.938884 0.423029 13 6 0 -1.718834 0.171840 -0.772080 14 1 0 -1.350792 0.645648 -1.672382 15 1 0 -1.313878 -0.835035 -0.764692 16 6 0 -3.280392 0.098058 -0.784017 17 1 0 -3.685772 0.505197 -1.699451 18 1 0 -3.576599 -0.945613 -0.755568 19 6 0 -1.382859 3.574993 1.073889 20 6 0 -3.659153 3.480011 1.029188 21 8 0 -0.312871 3.915895 1.440603 22 8 0 -4.748071 3.783762 1.421079 23 8 0 -2.549124 3.764343 1.812568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072472 0.000000 3 C 1.401004 2.142984 0.000000 4 H 2.142972 2.456966 1.072428 0.000000 5 C 3.102542 3.840121 2.794594 3.405393 0.000000 6 H 3.891226 4.743633 3.382765 4.006456 1.062069 7 C 2.785792 3.386871 3.137832 3.893910 1.393000 8 H 3.426626 4.053043 3.942372 4.809122 2.197973 9 C 1.364883 2.117075 2.379879 3.339435 2.935874 10 H 2.102154 2.417392 3.345781 4.210939 3.653300 11 C 2.387437 3.347093 1.365574 2.116834 2.299507 12 H 3.354345 4.220154 2.109982 2.427211 2.680241 13 C 2.505645 3.464714 2.913798 3.985113 3.148308 14 H 3.368879 4.263729 3.818727 4.884308 3.271053 15 H 2.955795 3.796842 3.469002 4.492411 4.211745 16 C 2.908502 3.979540 2.508554 3.469049 2.847169 17 H 3.834932 4.902495 3.375066 4.269091 2.861665 18 H 3.428444 4.447360 2.950888 3.797177 3.884801 19 C 2.900009 3.015517 3.434767 3.882698 2.319807 20 C 3.315987 3.759238 2.828493 2.986513 1.415349 21 O 3.505450 3.326880 4.324729 4.728974 3.475593 22 O 4.185698 4.575408 3.391675 3.229078 2.390682 23 O 3.076041 3.147432 3.101415 3.197407 2.271553 6 7 8 9 10 6 H 0.000000 7 C 2.211519 0.000000 8 H 2.677626 1.065268 0.000000 9 C 3.616149 2.206920 2.447682 0.000000 10 H 4.389964 2.579455 2.553055 1.074783 0.000000 11 C 2.466353 3.020802 3.685398 2.725466 3.792350 12 H 2.566393 3.738967 4.445452 3.786042 4.844721 13 C 3.385882 2.762651 2.679289 1.518731 2.215982 14 H 3.368429 2.718419 2.237832 2.160561 2.520571 15 H 4.430829 3.783139 3.633072 2.100384 2.556331 16 C 2.750352 3.189909 3.411875 2.562193 3.535789 17 H 2.383844 3.373585 3.442071 3.333858 4.218437 18 H 3.740773 4.238723 4.436136 3.240718 4.177945 19 C 3.334839 1.502945 2.261943 2.790321 2.886121 20 C 2.155792 2.284638 3.290845 3.651383 4.327965 21 O 4.461624 2.447111 2.862621 3.322894 3.029561 22 O 2.762781 3.460803 4.435237 4.711055 5.455955 23 O 3.258945 2.302485 3.304015 3.481489 3.877035 11 12 13 14 15 11 C 0.000000 12 H 1.074257 0.000000 13 C 2.569305 3.542954 0.000000 14 H 3.315678 4.187760 1.081894 0.000000 15 H 3.276896 4.229212 1.085284 1.737149 0.000000 16 C 1.529377 2.236284 1.563345 2.193719 2.176743 17 H 2.166494 2.515702 2.199997 2.339357 2.880256 18 H 2.117357 2.620562 2.168009 2.885633 2.265439 19 C 3.823339 4.494723 3.886121 4.015482 4.778440 20 C 2.782900 2.920497 4.237145 4.545396 5.228569 21 O 4.876981 5.615862 4.570629 4.632761 5.332605 22 O 3.278886 3.022645 5.199250 5.564060 6.156668 23 O 3.560675 3.968529 4.502872 4.827746 5.415014 16 17 18 19 20 16 C 0.000000 17 H 1.080794 0.000000 18 H 1.085264 1.734268 0.000000 19 C 4.375103 4.734815 5.347456 0.000000 20 C 3.856005 4.036792 4.772663 2.278713 0.000000 21 O 5.322687 5.733172 6.253747 1.181342 3.399539 22 O 4.538827 4.649212 5.336397 3.389510 1.196489 23 O 4.551774 4.924254 5.462116 1.393439 1.388054 21 22 23 21 O 0.000000 22 O 4.437211 0.000000 23 O 2.272037 2.233609 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799103 -0.682127 -1.450613 2 1 0 0.236595 -1.156437 -2.230877 3 6 0 0.886402 0.715708 -1.415277 4 1 0 0.395678 1.294689 -2.172953 5 6 0 -0.345454 0.676729 1.092863 6 1 0 0.104158 1.303567 1.822874 7 6 0 -0.390935 -0.715306 1.067987 8 1 0 0.000945 -1.372036 1.809562 9 6 0 1.165817 -1.390509 -0.343084 10 1 0 0.942754 -2.441332 -0.308856 11 6 0 1.369799 1.326866 -0.293847 12 1 0 1.266423 2.391110 -0.190273 13 6 0 2.311993 -0.915876 0.533015 14 1 0 2.221343 -1.301007 1.539967 15 1 0 3.215029 -1.349934 0.115930 16 6 0 2.448507 0.641441 0.546139 17 1 0 2.456749 1.026421 1.556009 18 1 0 3.405676 0.907460 0.109265 19 6 0 -1.555503 -1.086262 0.193334 20 6 0 -1.357147 1.183269 0.242508 21 8 0 -2.057911 -2.132216 -0.028327 22 8 0 -1.746852 2.293737 0.026687 23 8 0 -1.975341 0.110217 -0.384461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2443806 0.8838034 0.6695201 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0233099829 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999626 -0.006720 0.001437 0.026463 Ang= -3.13 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.605419606 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004250894 0.001642947 0.002014312 2 1 -0.000376780 -0.000029078 -0.000129368 3 6 0.000417101 -0.002391656 0.001793004 4 1 0.000315750 0.001443445 -0.000319597 5 6 0.033842628 -0.019148177 -0.031077038 6 1 0.001174534 0.000196559 -0.003447749 7 6 -0.025133195 0.004636020 0.006024679 8 1 0.001202405 0.002039637 0.001644916 9 6 0.006928856 -0.000386384 -0.003053694 10 1 0.000128379 -0.000554228 -0.001001064 11 6 0.003635401 -0.003860181 -0.003681000 12 1 0.000468144 -0.000342854 -0.000859431 13 6 -0.001637583 -0.000542940 0.000137559 14 1 0.000596092 0.000421457 0.000826805 15 1 -0.001532406 -0.000343988 -0.000482089 16 6 -0.000410336 0.002177427 0.004731972 17 1 0.000089215 0.001827565 -0.000000288 18 1 -0.000738788 0.000453557 0.001180471 19 6 -0.016985466 -0.013172883 -0.013120917 20 6 -0.024957291 0.025762023 0.037681789 21 8 0.015890599 0.005058838 0.006967216 22 8 -0.003768554 -0.004960732 -0.005057158 23 8 0.015102190 0.000073627 -0.000773330 ------------------------------------------------------------------- Cartesian Forces: Max 0.037681789 RMS 0.010304666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037991306 RMS 0.004262098 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15969 -0.01251 0.00204 0.00690 0.00794 Eigenvalues --- 0.01276 0.01614 0.01774 0.02006 0.02141 Eigenvalues --- 0.02299 0.02441 0.02724 0.03027 0.03464 Eigenvalues --- 0.03659 0.04161 0.04354 0.04626 0.04644 Eigenvalues --- 0.04843 0.04912 0.05103 0.05817 0.06096 Eigenvalues --- 0.06683 0.06989 0.08117 0.08798 0.08998 Eigenvalues --- 0.10596 0.11243 0.12051 0.12151 0.13264 Eigenvalues --- 0.13391 0.14794 0.16531 0.18762 0.19455 Eigenvalues --- 0.21364 0.22832 0.23829 0.25973 0.27680 Eigenvalues --- 0.28807 0.34824 0.37679 0.37936 0.39542 Eigenvalues --- 0.39782 0.40012 0.40155 0.40499 0.40609 Eigenvalues --- 0.40656 0.40953 0.41357 0.44654 0.58509 Eigenvalues --- 0.61004 0.69683 0.81238 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.66140 0.53388 -0.16304 0.12734 -0.11194 D23 R5 D53 R3 A25 1 -0.10240 -0.10186 0.10040 -0.09869 -0.09754 RFO step: Lambda0=3.860053350D-04 Lambda=-1.86308555D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.04567323 RMS(Int)= 0.00160357 Iteration 2 RMS(Cart)= 0.00183759 RMS(Int)= 0.00040942 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00040942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02668 -0.00030 0.00000 -0.00044 -0.00044 2.02624 R2 2.64751 -0.00182 0.00000 -0.00901 -0.00940 2.63812 R3 2.57925 0.00333 0.00000 0.01856 0.01854 2.59779 R4 2.02659 -0.00021 0.00000 -0.00064 -0.00064 2.02596 R5 2.58056 0.00040 0.00000 0.01196 0.01161 2.59217 R6 2.00702 0.00193 0.00000 0.00604 0.00604 2.01306 R7 2.63239 -0.01783 0.00000 -0.09533 -0.09568 2.53670 R8 4.34544 0.00097 0.00000 -0.10046 -0.10017 4.24526 R9 2.67462 0.03799 0.00000 0.20731 0.20693 2.88155 R10 2.01307 -0.00078 0.00000 -0.00172 -0.00172 2.01135 R11 4.17047 0.00144 0.00000 -0.01804 -0.01813 4.15235 R12 2.84016 -0.00540 0.00000 -0.03653 -0.03656 2.80359 R13 2.03105 0.00001 0.00000 -0.00031 -0.00031 2.03074 R14 2.86999 -0.00114 0.00000 -0.00370 -0.00343 2.86655 R15 2.03005 -0.00050 0.00000 -0.00029 -0.00029 2.02976 R16 2.89010 -0.00756 0.00000 -0.03332 -0.03351 2.85659 R17 2.04448 -0.00030 0.00000 0.00008 0.00008 2.04456 R18 2.05089 -0.00026 0.00000 -0.00072 -0.00072 2.05017 R19 2.95429 -0.00302 0.00000 -0.00403 -0.00398 2.95032 R20 2.04240 0.00066 0.00000 0.00151 0.00151 2.04391 R21 2.05085 -0.00020 0.00000 -0.00043 -0.00043 2.05042 R22 2.23241 0.01802 0.00000 0.02160 0.02160 2.25401 R23 2.63322 -0.00067 0.00000 -0.00414 -0.00355 2.62967 R24 2.26104 0.00051 0.00000 -0.00551 -0.00551 2.25553 R25 2.62304 0.00788 0.00000 0.01799 0.01850 2.64155 A1 2.08551 0.00015 0.00000 -0.00106 -0.00096 2.08455 A2 2.09641 0.00055 0.00000 -0.00459 -0.00445 2.09196 A3 2.07216 -0.00071 0.00000 0.00331 0.00307 2.07523 A4 2.08556 0.00048 0.00000 0.00443 0.00479 2.09035 A5 2.08209 -0.00132 0.00000 -0.00990 -0.01050 2.07158 A6 2.09503 0.00066 0.00000 0.00502 0.00527 2.10030 A7 2.23431 -0.00174 0.00000 0.00846 0.00863 2.24294 A8 1.50260 0.00106 0.00000 -0.02407 -0.02415 1.47845 A9 2.09941 0.00052 0.00000 0.01011 0.01027 2.10968 A10 1.87142 0.00104 0.00000 0.02842 0.02841 1.89983 A11 1.90030 0.00094 0.00000 -0.01568 -0.01608 1.88422 A12 1.64054 -0.00142 0.00000 -0.01020 -0.00967 1.63087 A13 2.20387 -0.00130 0.00000 -0.00047 -0.00028 2.20359 A14 1.86933 0.00207 0.00000 0.00226 0.00220 1.87153 A15 1.85703 0.00488 0.00000 0.04062 0.04031 1.89734 A16 1.56779 -0.00019 0.00000 0.00362 0.00325 1.57103 A17 2.13887 -0.00304 0.00000 -0.03665 -0.03646 2.10241 A18 1.66993 -0.00375 0.00000 -0.02095 -0.02086 1.64907 A19 1.74215 -0.00188 0.00000 -0.00587 -0.00573 1.73641 A20 2.06862 0.00079 0.00000 -0.00519 -0.00540 2.06322 A21 2.10443 -0.00011 0.00000 -0.00368 -0.00399 2.10044 A22 1.70355 0.00162 0.00000 0.03047 0.03086 1.73441 A23 1.63875 -0.00033 0.00000 -0.02043 -0.02109 1.61766 A24 2.03064 -0.00042 0.00000 0.00753 0.00805 2.03870 A25 1.67564 -0.00036 0.00000 0.00492 0.00552 1.68116 A26 2.08115 -0.00015 0.00000 0.00725 0.00706 2.08821 A27 2.09455 0.00176 0.00000 -0.01874 -0.01950 2.07505 A28 1.72154 0.00046 0.00000 -0.00747 -0.00740 1.71414 A29 1.63904 -0.00051 0.00000 0.03359 0.03317 1.67221 A30 2.04757 -0.00145 0.00000 -0.00007 0.00033 2.04790 A31 1.94166 -0.00060 0.00000 -0.01067 -0.01014 1.93152 A32 1.85592 0.00141 0.00000 0.01859 0.01894 1.87486 A33 1.96282 -0.00093 0.00000 -0.00615 -0.00771 1.95511 A34 1.85984 0.00001 0.00000 -0.00203 -0.00220 1.85764 A35 1.93276 0.00038 0.00000 -0.00289 -0.00288 1.92988 A36 1.90601 -0.00017 0.00000 0.00459 0.00533 1.91134 A37 1.96086 0.00159 0.00000 0.00818 0.00598 1.96684 A38 1.93792 -0.00101 0.00000 0.00256 0.00312 1.94104 A39 1.86620 -0.00118 0.00000 -0.01971 -0.01901 1.84719 A40 1.94264 -0.00090 0.00000 0.00564 0.00617 1.94881 A41 1.89421 0.00067 0.00000 -0.00296 -0.00227 1.89195 A42 1.85678 0.00083 0.00000 0.00482 0.00449 1.86127 A43 2.28798 -0.00181 0.00000 -0.00125 -0.00113 2.28685 A44 1.83676 0.00645 0.00000 0.02029 0.02000 1.85676 A45 2.15832 -0.00463 0.00000 -0.01889 -0.01876 2.13956 A46 2.30953 -0.00222 0.00000 -0.01982 -0.01961 2.28991 A47 1.88921 -0.01258 0.00000 -0.05851 -0.05896 1.83024 A48 2.08398 0.01483 0.00000 0.07845 0.07868 2.16265 A49 1.92017 0.00039 0.00000 0.00504 0.00534 1.92551 D1 -0.00774 0.00063 0.00000 0.01054 0.01042 0.00268 D2 2.91779 -0.00025 0.00000 0.00882 0.00878 2.92657 D3 -2.89293 0.00061 0.00000 0.02134 0.02104 -2.87189 D4 0.03260 -0.00028 0.00000 0.01962 0.01940 0.05200 D5 -1.74169 -0.00070 0.00000 -0.02535 -0.02574 -1.76743 D6 0.07862 0.00032 0.00000 0.00545 0.00551 0.08413 D7 2.78739 0.00091 0.00000 0.00385 0.00407 2.79146 D8 1.14185 -0.00074 0.00000 -0.03568 -0.03587 1.10598 D9 2.96217 0.00028 0.00000 -0.00488 -0.00462 2.95755 D10 -0.61225 0.00087 0.00000 -0.00648 -0.00606 -0.61831 D11 -1.13698 0.00067 0.00000 -0.00186 -0.00173 -1.13871 D12 -2.94187 0.00038 0.00000 0.00219 0.00189 -2.93999 D13 0.57423 0.00019 0.00000 0.03687 0.03629 0.61052 D14 1.78735 -0.00025 0.00000 -0.00367 -0.00345 1.78390 D15 -0.01754 -0.00053 0.00000 0.00037 0.00016 -0.01737 D16 -2.78461 -0.00073 0.00000 0.03505 0.03456 -2.75005 D17 0.03638 0.00014 0.00000 0.02316 0.02289 0.05927 D18 -1.75820 -0.00068 0.00000 0.01671 0.01689 -1.74131 D19 2.75435 0.00091 0.00000 0.02391 0.02407 2.77842 D20 1.75958 0.00169 0.00000 0.01837 0.01821 1.77779 D21 -0.03500 0.00087 0.00000 0.01192 0.01221 -0.02280 D22 -1.80564 0.00245 0.00000 0.01912 0.01939 -1.78625 D23 -2.76865 0.00087 0.00000 0.01250 0.01234 -2.75631 D24 1.71996 0.00005 0.00000 0.00604 0.00634 1.72630 D25 -0.05068 0.00163 0.00000 0.01325 0.01352 -0.03716 D26 -3.02612 -0.00038 0.00000 -0.00068 -0.00075 -3.02687 D27 -0.91688 -0.00052 0.00000 0.00640 0.00627 -0.91062 D28 1.14961 -0.00203 0.00000 0.01218 0.01242 1.16203 D29 1.01096 0.00094 0.00000 -0.00597 -0.00591 1.00504 D30 3.12020 0.00080 0.00000 0.00111 0.00110 3.12130 D31 -1.09649 -0.00072 0.00000 0.00689 0.00725 -1.08924 D32 -0.92945 0.00024 0.00000 0.00886 0.00941 -0.92004 D33 1.17979 0.00010 0.00000 0.01594 0.01643 1.19622 D34 -3.03690 -0.00141 0.00000 0.02172 0.02258 -3.01432 D35 0.20146 0.00156 0.00000 -0.03920 -0.03936 0.16210 D36 -2.90567 0.00019 0.00000 -0.04485 -0.04451 -2.95018 D37 3.03699 0.00038 0.00000 -0.02934 -0.02961 3.00738 D38 -0.07014 -0.00099 0.00000 -0.03499 -0.03475 -0.10489 D39 -1.33103 0.00114 0.00000 -0.00584 -0.00594 -1.33697 D40 1.84503 -0.00023 0.00000 -0.01149 -0.01109 1.83394 D41 -0.95297 -0.00120 0.00000 -0.00237 -0.00239 -0.95536 D42 -3.06130 -0.00199 0.00000 -0.00398 -0.00401 -3.06531 D43 1.17548 -0.00174 0.00000 -0.01230 -0.01245 1.16303 D44 3.09312 -0.00022 0.00000 -0.00381 -0.00390 3.08922 D45 0.98479 -0.00101 0.00000 -0.00542 -0.00551 0.97928 D46 -1.06162 -0.00076 0.00000 -0.01374 -0.01395 -1.07557 D47 0.95145 0.00309 0.00000 0.03393 0.03353 0.98498 D48 -1.15688 0.00230 0.00000 0.03232 0.03192 -1.12496 D49 3.07990 0.00255 0.00000 0.02400 0.02348 3.10338 D50 -3.00688 -0.00028 0.00000 0.02723 0.02676 -2.98011 D51 0.15119 -0.00057 0.00000 0.01714 0.01686 0.16805 D52 -0.26935 0.00086 0.00000 0.03780 0.03720 -0.23215 D53 2.88872 0.00058 0.00000 0.02771 0.02730 2.91602 D54 1.36138 -0.00220 0.00000 0.02355 0.02369 1.38507 D55 -1.76374 -0.00249 0.00000 0.01346 0.01379 -1.74995 D56 2.72293 -0.00077 0.00000 -0.07870 -0.07863 2.64431 D57 -1.54200 -0.00025 0.00000 -0.07594 -0.07571 -1.61771 D58 0.54333 -0.00009 0.00000 -0.06191 -0.06144 0.48189 D59 0.91109 0.00168 0.00000 -0.05820 -0.05807 0.85303 D60 2.92934 0.00220 0.00000 -0.05544 -0.05514 2.87420 D61 -1.26851 0.00236 0.00000 -0.04142 -0.04087 -1.30939 D62 -0.84248 0.00009 0.00000 -0.08322 -0.08319 -0.92567 D63 1.17577 0.00061 0.00000 -0.08045 -0.08027 1.09550 D64 -3.02208 0.00077 0.00000 -0.06643 -0.06600 -3.08808 D65 -0.57111 -0.00039 0.00000 -0.10513 -0.10515 -0.67626 D66 -2.75940 0.00038 0.00000 -0.12084 -0.12047 -2.87987 D67 1.50523 0.00059 0.00000 -0.11663 -0.11659 1.38865 D68 1.16099 -0.00082 0.00000 -0.08242 -0.08282 1.07817 D69 -1.02729 -0.00006 0.00000 -0.09813 -0.09814 -1.12544 D70 -3.04585 0.00015 0.00000 -0.09392 -0.09426 -3.14011 D71 2.93797 -0.00083 0.00000 -0.07275 -0.07308 2.86489 D72 0.74968 -0.00007 0.00000 -0.08845 -0.08840 0.66128 D73 -1.26887 0.00015 0.00000 -0.08425 -0.08452 -1.35339 D74 0.02958 -0.00045 0.00000 0.10572 0.10586 0.13544 D75 2.21528 -0.00127 0.00000 0.11980 0.11959 2.33487 D76 -2.03027 -0.00037 0.00000 0.12709 0.12722 -1.90304 D77 -2.15490 0.00075 0.00000 0.12667 0.12701 -2.02789 D78 0.03080 -0.00007 0.00000 0.14074 0.14074 0.17154 D79 2.06844 0.00083 0.00000 0.14804 0.14837 2.21681 D80 2.08551 0.00062 0.00000 0.12806 0.12817 2.21367 D81 -2.01197 -0.00021 0.00000 0.14214 0.14190 -1.87008 D82 0.02566 0.00070 0.00000 0.14943 0.14953 0.17519 D83 -0.19855 -0.00030 0.00000 -0.04031 -0.04161 -0.24016 D84 2.95796 -0.00058 0.00000 -0.04962 -0.05064 2.90732 D85 0.17350 -0.00048 0.00000 0.04233 0.04144 0.21495 D86 -2.93885 -0.00134 0.00000 0.03935 0.03878 -2.90007 Item Value Threshold Converged? Maximum Force 0.037991 0.000450 NO RMS Force 0.004262 0.000300 NO Maximum Displacement 0.233949 0.001800 NO RMS Displacement 0.045805 0.001200 NO Predicted change in Energy=-1.208258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873483 0.771001 1.654467 2 1 0 -1.367622 0.945334 2.583665 3 6 0 -3.269144 0.772348 1.622325 4 1 0 -3.822153 0.949550 2.523523 5 6 0 -3.182549 2.849070 -0.190655 6 1 0 -3.836554 2.728255 -1.022807 7 6 0 -1.840288 2.858761 -0.176971 8 1 0 -1.201659 2.794393 -1.026012 9 6 0 -1.181537 0.864949 0.470338 10 1 0 -0.121542 1.036284 0.513536 11 6 0 -3.899830 0.805081 0.404633 12 1 0 -4.956232 0.993680 0.358361 13 6 0 -1.716867 0.202277 -0.784779 14 1 0 -1.391105 0.736608 -1.667361 15 1 0 -1.274538 -0.786593 -0.843911 16 6 0 -3.272911 0.077002 -0.762388 17 1 0 -3.712076 0.389399 -1.700141 18 1 0 -3.530473 -0.968897 -0.631768 19 6 0 -1.381877 3.539345 1.059040 20 6 0 -3.670564 3.496989 1.100551 21 8 0 -0.295497 3.894068 1.400580 22 8 0 -4.765562 3.809114 1.458571 23 8 0 -2.512106 3.718213 1.850889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072239 0.000000 3 C 1.396032 2.137729 0.000000 4 H 2.141133 2.455271 1.072090 0.000000 5 C 3.071888 3.822960 2.758110 3.374023 0.000000 6 H 3.853866 4.720283 3.338301 3.967425 1.065268 7 C 2.777410 3.392009 3.103581 3.855586 1.342366 8 H 3.424972 4.059105 3.921333 4.782221 2.150521 9 C 1.374692 2.123027 2.386159 3.345980 2.894425 10 H 2.107462 2.417938 3.347608 4.212136 3.626547 11 C 2.381034 3.343639 1.371717 2.125229 2.246497 12 H 3.351539 4.222847 2.119636 2.444588 2.624851 13 C 2.509561 3.467062 2.920393 3.991930 3.083297 14 H 3.356846 4.256212 3.788185 4.849624 3.138858 15 H 3.004451 3.841421 3.534271 4.565539 4.157559 16 C 2.877711 3.947176 2.484024 3.443867 2.831856 17 H 3.844404 4.914929 3.373665 4.262068 2.934098 18 H 3.316584 4.322177 2.860273 3.704238 3.859081 19 C 2.874010 3.008916 3.396372 3.847947 2.297964 20 C 3.311696 3.743543 2.803044 2.921862 1.524851 21 O 3.508282 3.353233 4.317046 4.729534 3.458196 22 O 4.199121 4.584001 3.389399 3.193939 2.479427 23 O 3.021999 3.087986 3.050159 3.135946 2.317931 6 7 8 9 10 6 H 0.000000 7 C 2.171992 0.000000 8 H 2.635727 1.064360 0.000000 9 C 3.570785 2.197327 2.441766 0.000000 10 H 4.361701 2.598521 2.574453 1.074621 0.000000 11 C 2.395869 2.966071 3.644754 2.719746 3.786921 12 H 2.483960 3.670724 4.388152 3.778549 4.837367 13 C 3.306100 2.727924 2.653808 1.516914 2.219516 14 H 3.219058 2.631836 2.163723 2.151778 2.541241 15 H 4.353170 3.748798 3.586354 2.112697 2.548517 16 C 2.722987 3.183285 3.426923 2.552317 3.532610 17 H 2.438140 3.452736 3.541277 3.367604 4.267407 18 H 3.730353 4.208863 4.443102 3.177283 4.117436 19 C 3.319246 1.483596 2.221458 2.745742 2.855054 20 C 2.264322 2.321488 3.333378 3.676963 4.358350 21 O 4.446460 2.438628 2.814030 3.290286 2.997339 22 O 2.861564 3.483589 4.461414 4.742356 5.490774 23 O 3.315465 2.302654 3.293520 3.437652 3.833543 11 12 13 14 15 11 C 0.000000 12 H 1.074102 0.000000 13 C 2.558007 3.525134 0.000000 14 H 3.254467 4.108499 1.081935 0.000000 15 H 3.314279 4.262592 1.084904 1.735454 0.000000 16 C 1.511643 2.220348 1.561240 2.189807 2.178517 17 H 2.153629 2.480022 2.203126 2.347028 2.838605 18 H 2.087475 2.620086 2.164308 2.925423 2.273209 19 C 3.774193 4.443802 3.827258 3.910074 4.727206 20 C 2.789844 2.910386 4.269254 4.525149 5.279294 21 O 4.850254 5.587568 4.519447 4.536758 5.282504 22 O 3.299165 3.028777 5.228425 5.531610 6.213629 23 O 3.536067 3.952781 4.465529 4.746019 5.393218 16 17 18 19 20 16 C 0.000000 17 H 1.081591 0.000000 18 H 1.085037 1.737633 0.000000 19 C 4.345277 4.792188 5.272527 0.000000 20 C 3.914714 4.183625 4.792149 2.289455 0.000000 21 O 5.302209 5.793979 6.184168 1.192770 3.411564 22 O 4.592312 4.773022 5.359510 3.417854 1.193574 23 O 4.546038 5.013058 5.400894 1.391559 1.397846 21 22 23 21 O 0.000000 22 O 4.471248 0.000000 23 O 2.268712 2.289157 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793754 -0.624408 -1.464568 2 1 0 0.240317 -1.086443 -2.258248 3 6 0 0.845694 0.768369 -1.384704 4 1 0 0.331455 1.362877 -2.113742 5 6 0 -0.309807 0.625162 1.115591 6 1 0 0.159384 1.240112 1.848048 7 6 0 -0.362736 -0.714965 1.058988 8 1 0 0.024801 -1.391390 1.783644 9 6 0 1.172360 -1.367165 -0.371523 10 1 0 0.968016 -2.422155 -0.378688 11 6 0 1.331790 1.344655 -0.238750 12 1 0 1.208976 2.400054 -0.081445 13 6 0 2.305334 -0.895787 0.520218 14 1 0 2.169457 -1.254286 1.531948 15 1 0 3.218819 -1.351639 0.153122 16 6 0 2.455075 0.658173 0.504244 17 1 0 2.566128 1.058794 1.502747 18 1 0 3.363068 0.909251 -0.034098 19 6 0 -1.502031 -1.110148 0.194758 20 6 0 -1.414732 1.177485 0.221582 21 8 0 -1.996389 -2.176131 -0.010161 22 8 0 -1.814412 2.290824 0.062361 23 8 0 -1.956527 0.056132 -0.413239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2418341 0.8914784 0.6714378 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7770558981 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.006422 -0.003508 -0.008853 Ang= -1.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606393575 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003130347 0.001069300 -0.002689629 2 1 -0.000078760 -0.000000217 -0.000068738 3 6 -0.002511931 -0.002283181 -0.001947418 4 1 0.000250006 0.001380829 -0.000042760 5 6 -0.037169587 0.005058652 0.017319223 6 1 0.001108565 0.004892549 -0.000870363 7 6 0.022947877 0.004848583 0.001664876 8 1 0.001555471 0.000723175 0.000789907 9 6 0.000986607 -0.005656248 0.006719441 10 1 -0.000127125 0.000650925 -0.001898169 11 6 0.001980753 0.000233213 0.007452557 12 1 0.000087027 -0.001050521 0.000472274 13 6 -0.000687790 0.001290127 -0.003122772 14 1 0.000809372 -0.000796397 0.000039387 15 1 -0.001866428 -0.000555591 0.000757955 16 6 0.001105157 -0.002549563 -0.001220766 17 1 0.001294282 0.001530200 -0.000476400 18 1 -0.000280290 -0.000451215 -0.000926511 19 6 0.005779937 -0.001497331 -0.001265562 20 6 0.003385173 -0.004078585 -0.020295900 21 8 -0.002294866 -0.002106173 0.000279293 22 8 0.008136575 -0.004274581 0.001099225 23 8 -0.007540373 0.003622050 -0.001769151 ------------------------------------------------------------------- Cartesian Forces: Max 0.037169587 RMS 0.006752314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022622489 RMS 0.002954062 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15994 -0.00838 0.00254 0.00764 0.00821 Eigenvalues --- 0.01315 0.01645 0.01779 0.02002 0.02139 Eigenvalues --- 0.02303 0.02502 0.02749 0.03003 0.03497 Eigenvalues --- 0.03674 0.04149 0.04381 0.04629 0.04659 Eigenvalues --- 0.04847 0.04967 0.05186 0.05829 0.06137 Eigenvalues --- 0.06656 0.06995 0.08120 0.08777 0.09001 Eigenvalues --- 0.10685 0.11348 0.12078 0.12353 0.13256 Eigenvalues --- 0.13347 0.14943 0.17113 0.18863 0.19417 Eigenvalues --- 0.21519 0.23749 0.25548 0.27555 0.27993 Eigenvalues --- 0.29211 0.35008 0.37681 0.37936 0.39546 Eigenvalues --- 0.39783 0.40013 0.40156 0.40498 0.40611 Eigenvalues --- 0.40657 0.40953 0.41362 0.44719 0.58518 Eigenvalues --- 0.61125 0.69848 0.81473 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.66220 0.53230 -0.16698 0.12735 -0.11135 D23 R5 D53 R3 A25 1 -0.10298 -0.10223 0.09864 -0.09841 -0.09778 RFO step: Lambda0=1.904304357D-08 Lambda=-9.64837705D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07032431 RMS(Int)= 0.00299533 Iteration 2 RMS(Cart)= 0.00349930 RMS(Int)= 0.00099378 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00099377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02624 -0.00010 0.00000 -0.00099 -0.00099 2.02525 R2 2.63812 0.00230 0.00000 -0.00604 -0.00646 2.63166 R3 2.59779 -0.00242 0.00000 -0.01433 -0.01507 2.58272 R4 2.02596 0.00006 0.00000 0.00037 0.00037 2.02633 R5 2.59217 -0.00214 0.00000 -0.01022 -0.00995 2.58222 R6 2.01306 -0.00056 0.00000 0.00134 0.00134 2.01441 R7 2.53670 0.02262 0.00000 0.13630 0.13537 2.67208 R8 4.24526 0.00229 0.00000 0.00232 0.00344 4.24870 R9 2.88155 -0.02173 0.00000 -0.09838 -0.09840 2.78315 R10 2.01135 0.00026 0.00000 -0.00067 -0.00067 2.01068 R11 4.15235 0.00350 0.00000 0.08566 0.08458 4.23693 R12 2.80359 -0.00373 0.00000 -0.06613 -0.06667 2.73692 R13 2.03074 -0.00010 0.00000 -0.00153 -0.00153 2.02921 R14 2.86655 0.00241 0.00000 -0.00404 -0.00439 2.86216 R15 2.02976 -0.00029 0.00000 -0.00164 -0.00164 2.02811 R16 2.85659 0.00396 0.00000 0.01088 0.01147 2.86806 R17 2.04456 -0.00018 0.00000 -0.00066 -0.00066 2.04390 R18 2.05017 -0.00030 0.00000 -0.00018 -0.00018 2.04999 R19 2.95032 0.00027 0.00000 0.00084 0.00127 2.95159 R20 2.04391 0.00033 0.00000 0.00104 0.00104 2.04495 R21 2.05042 0.00039 0.00000 0.00060 0.00060 2.05102 R22 2.25401 -0.00264 0.00000 -0.00230 -0.00230 2.25171 R23 2.62967 0.00311 0.00000 0.00615 0.00705 2.63671 R24 2.25553 -0.00825 0.00000 -0.01817 -0.01817 2.23736 R25 2.64155 -0.00174 0.00000 -0.00596 -0.00525 2.63630 A1 2.08455 -0.00064 0.00000 0.00014 0.00049 2.08504 A2 2.09196 -0.00068 0.00000 -0.00075 -0.00027 2.09169 A3 2.07523 0.00153 0.00000 -0.00337 -0.00443 2.07080 A4 2.09035 -0.00013 0.00000 0.00372 0.00373 2.09408 A5 2.07158 0.00042 0.00000 -0.01378 -0.01379 2.05779 A6 2.10030 -0.00025 0.00000 0.00668 0.00658 2.10687 A7 2.24294 0.00038 0.00000 -0.05587 -0.05513 2.18781 A8 1.47845 0.00276 0.00000 0.09331 0.09187 1.57032 A9 2.10968 0.00003 0.00000 0.03925 0.03573 2.14541 A10 1.89983 -0.00377 0.00000 -0.04917 -0.04938 1.85045 A11 1.88422 -0.00071 0.00000 -0.00626 -0.00673 1.87749 A12 1.63087 0.00189 0.00000 0.02766 0.02861 1.65947 A13 2.20359 0.00172 0.00000 0.01024 0.00956 2.21314 A14 1.87153 -0.00119 0.00000 -0.00418 -0.00480 1.86674 A15 1.89734 -0.00213 0.00000 -0.01473 -0.01477 1.88257 A16 1.57103 -0.00049 0.00000 0.00153 0.00223 1.57326 A17 2.10241 0.00048 0.00000 0.00167 0.00248 2.10489 A18 1.64907 0.00174 0.00000 0.01016 0.00987 1.65894 A19 1.73641 0.00072 0.00000 0.01050 0.01109 1.74750 A20 2.06322 0.00049 0.00000 0.00602 0.00569 2.06892 A21 2.10044 -0.00059 0.00000 0.04157 0.04080 2.14124 A22 1.73441 -0.00115 0.00000 -0.00366 -0.00363 1.73078 A23 1.61766 0.00009 0.00000 -0.04749 -0.04889 1.56877 A24 2.03870 0.00023 0.00000 -0.03073 -0.03035 2.00835 A25 1.68116 0.00212 0.00000 0.04754 0.04881 1.72997 A26 2.08821 0.00048 0.00000 0.00822 0.00861 2.09682 A27 2.07505 -0.00128 0.00000 -0.00088 -0.00321 2.07184 A28 1.71414 -0.00199 0.00000 -0.05071 -0.05077 1.66337 A29 1.67221 0.00030 0.00000 0.02797 0.02678 1.69899 A30 2.04790 0.00061 0.00000 -0.01741 -0.01606 2.03184 A31 1.93152 -0.00009 0.00000 -0.00554 -0.00481 1.92671 A32 1.87486 0.00061 0.00000 0.02305 0.02468 1.89954 A33 1.95511 -0.00019 0.00000 -0.02114 -0.02503 1.93008 A34 1.85764 0.00014 0.00000 -0.00187 -0.00249 1.85515 A35 1.92988 0.00128 0.00000 0.00937 0.01038 1.94026 A36 1.91134 -0.00179 0.00000 -0.00247 -0.00116 1.91018 A37 1.96684 0.00087 0.00000 -0.01173 -0.01502 1.95182 A38 1.94104 -0.00016 0.00000 0.01247 0.01410 1.95514 A39 1.84719 0.00027 0.00000 -0.01284 -0.01265 1.83455 A40 1.94881 -0.00007 0.00000 0.01113 0.01186 1.96067 A41 1.89195 -0.00132 0.00000 -0.00690 -0.00601 1.88594 A42 1.86127 0.00036 0.00000 0.00693 0.00653 1.86780 A43 2.28685 0.00263 0.00000 0.01620 0.01651 2.30336 A44 1.85676 -0.00439 0.00000 0.00397 0.00273 1.85949 A45 2.13956 0.00176 0.00000 -0.01997 -0.01957 2.11999 A46 2.28991 0.00093 0.00000 -0.00511 -0.00540 2.28451 A47 1.83024 0.00393 0.00000 0.01211 0.01110 1.84134 A48 2.16265 -0.00482 0.00000 -0.00547 -0.00571 2.15695 A49 1.92551 0.00373 0.00000 0.01597 0.01635 1.94186 D1 0.00268 0.00011 0.00000 0.02895 0.02860 0.03128 D2 2.92657 0.00032 0.00000 0.01240 0.01232 2.93889 D3 -2.87189 -0.00070 0.00000 0.04562 0.04557 -2.82632 D4 0.05200 -0.00048 0.00000 0.02907 0.02929 0.08128 D5 -1.76743 0.00049 0.00000 -0.00095 -0.00187 -1.76930 D6 0.08413 -0.00028 0.00000 0.00306 0.00254 0.08667 D7 2.79146 0.00010 0.00000 0.03815 0.03926 2.83073 D8 1.10598 0.00131 0.00000 -0.01756 -0.01879 1.08719 D9 2.95755 0.00054 0.00000 -0.01354 -0.01438 2.94316 D10 -0.61831 0.00091 0.00000 0.02154 0.02234 -0.59597 D11 -1.13871 -0.00197 0.00000 -0.05103 -0.05089 -1.18960 D12 -2.93999 -0.00105 0.00000 -0.02241 -0.02326 -2.96325 D13 0.61052 -0.00067 0.00000 0.00888 0.00845 0.61897 D14 1.78390 -0.00174 0.00000 -0.06808 -0.06769 1.71622 D15 -0.01737 -0.00081 0.00000 -0.03946 -0.04006 -0.05743 D16 -2.75005 -0.00044 0.00000 -0.00816 -0.00835 -2.75840 D17 0.05927 -0.00093 0.00000 -0.00553 -0.00431 0.05497 D18 -1.74131 -0.00014 0.00000 -0.00914 -0.00798 -1.74929 D19 2.77842 -0.00079 0.00000 -0.01322 -0.01153 2.76689 D20 1.77779 -0.00022 0.00000 0.05336 0.05252 1.83031 D21 -0.02280 0.00057 0.00000 0.04976 0.04885 0.02605 D22 -1.78625 -0.00009 0.00000 0.04567 0.04530 -1.74095 D23 -2.75631 0.00015 0.00000 0.06277 0.06294 -2.69337 D24 1.72630 0.00094 0.00000 0.05916 0.05927 1.78557 D25 -0.03716 0.00028 0.00000 0.05508 0.05572 0.01856 D26 -3.02687 -0.00033 0.00000 -0.06675 -0.06707 -3.09394 D27 -0.91062 0.00023 0.00000 -0.05804 -0.05909 -0.96971 D28 1.16203 0.00053 0.00000 -0.07969 -0.08017 1.08185 D29 1.00504 -0.00115 0.00000 -0.03333 -0.03242 0.97263 D30 3.12130 -0.00059 0.00000 -0.02462 -0.02444 3.09686 D31 -1.08924 -0.00028 0.00000 -0.04627 -0.04552 -1.13476 D32 -0.92004 -0.00040 0.00000 -0.02793 -0.02599 -0.94602 D33 1.19622 0.00016 0.00000 -0.01922 -0.01801 1.17821 D34 -3.01432 0.00046 0.00000 -0.04087 -0.03909 -3.05341 D35 0.16210 0.00299 0.00000 0.11626 0.11856 0.28066 D36 -2.95018 0.00148 0.00000 0.05694 0.05974 -2.89044 D37 3.00738 0.00211 0.00000 0.03385 0.03333 3.04072 D38 -0.10489 0.00059 0.00000 -0.02547 -0.02548 -0.13037 D39 -1.33697 -0.00135 0.00000 -0.00961 -0.01020 -1.34717 D40 1.83394 -0.00287 0.00000 -0.06893 -0.06902 1.76492 D41 -0.95536 0.00056 0.00000 -0.04253 -0.04320 -0.99856 D42 -3.06531 0.00017 0.00000 -0.05088 -0.05139 -3.11670 D43 1.16303 0.00008 0.00000 -0.00889 -0.01059 1.15244 D44 3.08922 -0.00081 0.00000 -0.05312 -0.05316 3.03606 D45 0.97928 -0.00120 0.00000 -0.06147 -0.06136 0.91791 D46 -1.07557 -0.00129 0.00000 -0.01948 -0.02056 -1.09613 D47 0.98498 -0.00133 0.00000 -0.05541 -0.05637 0.92861 D48 -1.12496 -0.00171 0.00000 -0.06376 -0.06457 -1.18953 D49 3.10338 -0.00181 0.00000 -0.02177 -0.02377 3.07961 D50 -2.98011 -0.00112 0.00000 -0.03242 -0.03208 -3.01220 D51 0.16805 -0.00189 0.00000 -0.06803 -0.06724 0.10081 D52 -0.23215 -0.00059 0.00000 -0.03681 -0.03638 -0.26853 D53 2.91602 -0.00135 0.00000 -0.07242 -0.07154 2.84447 D54 1.38507 -0.00008 0.00000 -0.02884 -0.02763 1.35744 D55 -1.74995 -0.00085 0.00000 -0.06444 -0.06279 -1.81275 D56 2.64431 0.00031 0.00000 -0.12690 -0.12809 2.51622 D57 -1.61771 0.00078 0.00000 -0.11892 -0.11947 -1.73718 D58 0.48189 -0.00115 0.00000 -0.11963 -0.12023 0.36166 D59 0.85303 -0.00048 0.00000 -0.11767 -0.11668 0.73635 D60 2.87420 -0.00001 0.00000 -0.10969 -0.10807 2.76613 D61 -1.30939 -0.00194 0.00000 -0.11040 -0.10882 -1.41821 D62 -0.92567 0.00074 0.00000 -0.08379 -0.08461 -1.01028 D63 1.09550 0.00121 0.00000 -0.07580 -0.07600 1.01950 D64 -3.08808 -0.00072 0.00000 -0.07651 -0.07676 3.11835 D65 -0.67626 0.00079 0.00000 -0.11035 -0.11106 -0.78732 D66 -2.87987 0.00034 0.00000 -0.12604 -0.12637 -3.00623 D67 1.38865 -0.00016 0.00000 -0.13321 -0.13389 1.25476 D68 1.07817 0.00316 0.00000 -0.03912 -0.03913 1.03905 D69 -1.12544 0.00271 0.00000 -0.05482 -0.05443 -1.17986 D70 -3.14011 0.00221 0.00000 -0.06198 -0.06195 3.08113 D71 2.86489 0.00118 0.00000 -0.08563 -0.08614 2.77875 D72 0.66128 0.00073 0.00000 -0.10132 -0.10144 0.55984 D73 -1.35339 0.00023 0.00000 -0.10849 -0.10896 -1.46235 D74 0.13544 0.00015 0.00000 0.15124 0.15016 0.28560 D75 2.33487 0.00056 0.00000 0.16765 0.16665 2.50153 D76 -1.90304 0.00014 0.00000 0.17829 0.17779 -1.72525 D77 -2.02789 -0.00055 0.00000 0.16683 0.16678 -1.86110 D78 0.17154 -0.00014 0.00000 0.18324 0.18328 0.35482 D79 2.21681 -0.00055 0.00000 0.19388 0.19442 2.41123 D80 2.21367 -0.00039 0.00000 0.16508 0.16440 2.37807 D81 -1.87008 0.00001 0.00000 0.18149 0.18089 -1.68919 D82 0.17519 -0.00040 0.00000 0.19213 0.19203 0.36722 D83 -0.24016 0.00182 0.00000 0.04776 0.04878 -0.19138 D84 2.90732 0.00113 0.00000 0.01572 0.01798 2.92530 D85 0.21495 -0.00071 0.00000 -0.01529 -0.01440 0.20055 D86 -2.90007 -0.00218 0.00000 -0.06905 -0.06774 -2.96781 Item Value Threshold Converged? Maximum Force 0.022622 0.000450 NO RMS Force 0.002954 0.000300 NO Maximum Displacement 0.319906 0.001800 NO RMS Displacement 0.070320 0.001200 NO Predicted change in Energy=-7.630966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852751 0.707388 1.665359 2 1 0 -1.326664 0.852277 2.587757 3 6 0 -3.244190 0.763535 1.654258 4 1 0 -3.779012 0.978991 2.558330 5 6 0 -3.220792 2.869840 -0.205561 6 1 0 -3.807257 2.776168 -1.090770 7 6 0 -1.807669 2.864440 -0.155981 8 1 0 -1.141001 2.814568 -0.983732 9 6 0 -1.183485 0.806381 0.477843 10 1 0 -0.119428 0.949246 0.498977 11 6 0 -3.872332 0.817733 0.441951 12 1 0 -4.923801 1.026069 0.388690 13 6 0 -1.729990 0.244806 -0.818285 14 1 0 -1.468355 0.887890 -1.647633 15 1 0 -1.255929 -0.711270 -1.013198 16 6 0 -3.276572 0.048467 -0.722845 17 1 0 -3.777862 0.271893 -1.655489 18 1 0 -3.469988 -0.996127 -0.500577 19 6 0 -1.403980 3.505862 1.078212 20 6 0 -3.705678 3.549520 1.007697 21 8 0 -0.336133 3.830979 1.495102 22 8 0 -4.799639 3.859569 1.337664 23 8 0 -2.573661 3.758009 1.795915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071718 0.000000 3 C 1.392616 2.134527 0.000000 4 H 2.140477 2.455795 1.072288 0.000000 5 C 3.169870 3.932037 2.809981 3.394998 0.000000 6 H 3.961842 4.835935 3.450060 4.067748 1.065978 7 C 2.823506 3.436316 3.123197 3.848194 1.414003 8 H 3.458971 4.079288 3.948308 4.782745 2.221292 9 C 1.366716 2.115265 2.373245 3.330913 2.979182 10 H 2.103177 2.414503 3.336660 4.199330 3.715308 11 C 2.363813 3.329580 1.366450 2.124564 2.248315 12 H 3.341076 4.219656 2.119358 2.453589 2.579315 13 C 2.529336 3.483219 2.945395 4.017343 3.080378 14 H 3.340099 4.237910 3.751205 4.799746 3.013094 15 H 3.089249 3.926393 3.639169 4.688149 4.163810 16 C 2.857440 3.925346 2.482537 3.447380 2.868944 17 H 3.863125 4.934608 3.388353 4.272734 3.026870 18 H 3.195106 4.189063 2.791184 3.654244 3.885208 19 C 2.894407 3.053886 3.352396 3.770491 2.313742 20 C 3.455947 3.928284 2.897020 3.002909 1.472777 21 O 3.476484 3.323810 4.229816 4.595400 3.483863 22 O 4.327560 4.761102 3.479235 3.290811 2.419476 23 O 3.137362 3.259646 3.071897 3.123634 2.283315 6 7 8 9 10 6 H 0.000000 7 C 2.209066 0.000000 8 H 2.668680 1.064004 0.000000 9 C 3.636590 2.242085 2.484114 0.000000 10 H 4.411918 2.635735 2.592579 1.073813 0.000000 11 C 2.487758 2.968058 3.671525 2.689110 3.755640 12 H 2.549180 3.658764 4.403618 3.747822 4.806252 13 C 3.285892 2.703177 2.641583 1.514589 2.196661 14 H 3.057149 2.499382 2.063980 2.146029 2.536001 15 H 4.321750 3.718191 3.527834 2.128782 2.517066 16 C 2.803096 3.226253 3.504289 2.529248 3.503114 17 H 2.567326 3.584896 3.724176 3.401113 4.299379 18 H 3.833053 4.217349 4.492106 3.071552 4.001229 19 C 3.318535 1.448316 2.190584 2.774213 2.919224 20 C 2.238739 2.329360 3.329191 3.763909 4.458857 21 O 4.455117 2.413648 2.797414 3.301669 3.056732 22 O 2.838286 3.489003 4.457190 4.810179 5.574742 23 O 3.289182 2.279278 3.266348 3.518808 3.948982 11 12 13 14 15 11 C 0.000000 12 H 1.073232 0.000000 13 C 2.550700 3.502512 0.000000 14 H 3.185968 4.013205 1.081587 0.000000 15 H 3.361678 4.293824 1.084807 1.733479 0.000000 16 C 1.517712 2.214628 1.561914 2.197615 2.178188 17 H 2.169359 2.461833 2.212560 2.390259 2.781958 18 H 2.083346 2.644550 2.160659 2.978556 2.290411 19 C 3.704541 4.360499 3.786485 3.779967 4.709577 20 C 2.794727 2.869634 4.261301 4.375005 5.314096 21 O 4.763768 5.489842 4.489458 4.452020 5.269689 22 O 3.303781 2.990768 5.209355 5.370319 6.243157 23 O 3.487834 3.868712 4.459643 4.617067 5.440771 16 17 18 19 20 16 C 0.000000 17 H 1.082143 0.000000 18 H 1.085353 1.742551 0.000000 19 C 4.324810 4.854583 5.198929 0.000000 20 C 3.928903 4.223814 4.795138 2.303191 0.000000 21 O 5.279476 5.868459 6.091366 1.191553 3.416229 22 O 4.592377 4.782720 5.359561 3.423875 1.183959 23 O 4.538605 5.051266 5.355286 1.395288 1.395069 21 22 23 21 O 0.000000 22 O 4.466373 0.000000 23 O 2.258837 2.274925 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907608 -0.698239 -1.447991 2 1 0 0.425107 -1.251155 -2.229052 3 6 0 0.832334 0.692339 -1.445980 4 1 0 0.270731 1.199671 -2.205597 5 6 0 -0.381131 0.699468 1.088471 6 1 0 0.038505 1.311189 1.853985 7 6 0 -0.367145 -0.714361 1.071320 8 1 0 0.014902 -1.357262 1.828172 9 6 0 1.292940 -1.335241 -0.301841 10 1 0 1.174519 -2.400853 -0.242497 11 6 0 1.242546 1.353317 -0.322583 12 1 0 1.050421 2.403718 -0.215006 13 6 0 2.304371 -0.747367 0.660131 14 1 0 2.040961 -0.992311 1.680154 15 1 0 3.270073 -1.206228 0.476630 16 6 0 2.416887 0.797861 0.462172 17 1 0 2.564799 1.322582 1.396958 18 1 0 3.288023 0.995492 -0.154314 19 6 0 -1.430800 -1.158564 0.194427 20 6 0 -1.489669 1.143651 0.226544 21 8 0 -1.871247 -2.240778 -0.039277 22 8 0 -1.925717 2.224868 0.020167 23 8 0 -1.966248 -0.011843 -0.393072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2332538 0.8861414 0.6714501 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7210472879 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 0.019872 0.007641 -0.022614 Ang= 3.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.604285272 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002148138 0.004318999 0.003436231 2 1 0.000715971 -0.000661660 0.000101899 3 6 -0.001130815 0.001905670 0.002515158 4 1 0.000211149 -0.000278828 -0.000210000 5 6 0.041760902 -0.010779901 -0.006626726 6 1 -0.001365257 0.001974900 0.001388190 7 6 -0.038786685 -0.006188408 -0.009177736 8 1 -0.000507755 -0.000580493 0.000117697 9 6 0.012211511 0.001955065 -0.008129694 10 1 0.000762225 0.001508998 0.000689342 11 6 -0.009139693 0.004461242 -0.006529484 12 1 -0.000937516 -0.001527489 0.002408444 13 6 -0.007780298 -0.001879972 -0.003440706 14 1 -0.000021569 -0.002715301 -0.000271866 15 1 -0.001428680 -0.001146715 0.002305338 16 6 0.004524778 -0.002011100 0.001659943 17 1 0.001824884 0.002551942 0.000584849 18 1 -0.000308487 -0.000673948 -0.001915178 19 6 0.000747577 0.012858993 0.011960738 20 6 0.015178066 -0.009751114 -0.003225364 21 8 0.004279485 -0.002358651 0.001049511 22 8 -0.012928525 0.005626210 0.006708337 23 8 -0.005733129 0.003391561 0.004601076 ------------------------------------------------------------------- Cartesian Forces: Max 0.041760902 RMS 0.008577923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029305185 RMS 0.003680169 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16021 -0.01007 0.00392 0.00768 0.00785 Eigenvalues --- 0.01230 0.01754 0.01780 0.02042 0.02245 Eigenvalues --- 0.02309 0.02525 0.02924 0.03027 0.03512 Eigenvalues --- 0.03743 0.04144 0.04419 0.04623 0.04698 Eigenvalues --- 0.04825 0.05000 0.05302 0.05827 0.06314 Eigenvalues --- 0.06692 0.07062 0.08118 0.08829 0.09017 Eigenvalues --- 0.10840 0.11396 0.12120 0.13144 0.13236 Eigenvalues --- 0.13766 0.15028 0.17250 0.18599 0.19669 Eigenvalues --- 0.21445 0.24086 0.25307 0.27861 0.27968 Eigenvalues --- 0.29744 0.35787 0.37683 0.37942 0.39517 Eigenvalues --- 0.39782 0.40015 0.40164 0.40491 0.40609 Eigenvalues --- 0.40657 0.40951 0.41321 0.44840 0.58537 Eigenvalues --- 0.61070 0.69967 0.81642 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.66365 0.53479 -0.16079 0.12742 -0.11167 R5 D23 A25 R3 D16 1 -0.10532 -0.10177 -0.09993 -0.09788 -0.09672 RFO step: Lambda0=1.525810849D-05 Lambda=-1.59060188D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.08085881 RMS(Int)= 0.00300556 Iteration 2 RMS(Cart)= 0.00403840 RMS(Int)= 0.00096628 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00096627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02525 0.00035 0.00000 0.00003 0.00003 2.02528 R2 2.63166 0.00190 0.00000 0.01750 0.01735 2.64901 R3 2.58272 0.00499 0.00000 0.01655 0.01636 2.59907 R4 2.02633 -0.00034 0.00000 -0.00080 -0.00080 2.02553 R5 2.58222 0.00196 0.00000 0.00511 0.00519 2.58741 R6 2.01441 -0.00058 0.00000 -0.00058 -0.00058 2.01383 R7 2.67208 -0.02931 0.00000 -0.12048 -0.12118 2.55090 R8 4.24870 -0.00289 0.00000 -0.05029 -0.04961 4.19909 R9 2.78315 0.00626 0.00000 0.00654 0.00607 2.78922 R10 2.01068 -0.00038 0.00000 0.00292 0.00292 2.01359 R11 4.23693 -0.00087 0.00000 0.03370 0.03325 4.27018 R12 2.73692 0.01849 0.00000 0.15551 0.15537 2.89229 R13 2.02921 0.00097 0.00000 0.00034 0.00034 2.02955 R14 2.86216 0.00406 0.00000 0.01562 0.01586 2.87802 R15 2.02811 0.00050 0.00000 -0.00092 -0.00092 2.02719 R16 2.86806 0.00152 0.00000 0.01363 0.01346 2.88152 R17 2.04390 -0.00141 0.00000 -0.00275 -0.00275 2.04115 R18 2.04999 -0.00003 0.00000 -0.00037 -0.00037 2.04962 R19 2.95159 -0.00445 0.00000 -0.01908 -0.01944 2.93215 R20 2.04495 -0.00082 0.00000 -0.00126 -0.00126 2.04370 R21 2.05102 0.00031 0.00000 0.00023 0.00023 2.05125 R22 2.25171 0.00356 0.00000 -0.00347 -0.00347 2.24824 R23 2.63671 0.00079 0.00000 0.00504 0.00587 2.64258 R24 2.23736 0.01529 0.00000 0.03337 0.03337 2.27072 R25 2.63630 -0.00265 0.00000 0.00150 0.00223 2.63853 A1 2.08504 0.00044 0.00000 -0.00767 -0.00744 2.07760 A2 2.09169 -0.00049 0.00000 -0.01493 -0.01433 2.07736 A3 2.07080 0.00005 0.00000 0.02148 0.02065 2.09145 A4 2.09408 0.00034 0.00000 -0.00861 -0.00843 2.08565 A5 2.05779 -0.00128 0.00000 0.00228 0.00171 2.05950 A6 2.10687 0.00077 0.00000 0.00155 0.00154 2.10842 A7 2.18781 -0.00045 0.00000 0.03927 0.03754 2.22535 A8 1.57032 -0.00139 0.00000 0.02200 0.01899 1.58930 A9 2.14541 -0.00131 0.00000 -0.06685 -0.06635 2.07906 A10 1.85045 0.00615 0.00000 0.06182 0.05983 1.91028 A11 1.87749 0.00167 0.00000 0.02093 0.02193 1.89942 A12 1.65947 -0.00478 0.00000 -0.08236 -0.08248 1.57699 A13 2.21314 -0.00213 0.00000 0.00276 0.00382 2.21697 A14 1.86674 0.00186 0.00000 -0.01321 -0.01595 1.85078 A15 1.88257 0.00187 0.00000 0.00255 0.00121 1.88378 A16 1.57326 -0.00063 0.00000 -0.01036 -0.01017 1.56309 A17 2.10489 0.00017 0.00000 -0.00764 -0.00727 2.09761 A18 1.65894 -0.00101 0.00000 0.03187 0.03450 1.69344 A19 1.74750 -0.00553 0.00000 -0.06835 -0.06785 1.67966 A20 2.06892 0.00009 0.00000 0.00804 0.00861 2.07753 A21 2.14124 -0.00173 0.00000 -0.03900 -0.03858 2.10266 A22 1.73078 0.00213 0.00000 0.03017 0.03073 1.76151 A23 1.56877 0.00308 0.00000 0.04117 0.03789 1.60666 A24 2.00835 0.00191 0.00000 0.03149 0.03052 2.03887 A25 1.72997 -0.00501 0.00000 -0.02565 -0.02670 1.70326 A26 2.09682 -0.00085 0.00000 0.01060 0.01054 2.10736 A27 2.07184 0.00086 0.00000 -0.04190 -0.04125 2.03059 A28 1.66337 0.00368 0.00000 0.01875 0.01918 1.68255 A29 1.69899 0.00095 0.00000 0.02651 0.02568 1.72467 A30 2.03184 0.00022 0.00000 0.02401 0.02352 2.05536 A31 1.92671 0.00003 0.00000 -0.00520 -0.00449 1.92222 A32 1.89954 0.00008 0.00000 -0.00192 -0.00220 1.89734 A33 1.93008 0.00096 0.00000 0.01621 0.01549 1.94557 A34 1.85515 0.00038 0.00000 0.00138 0.00125 1.85640 A35 1.94026 -0.00184 0.00000 -0.01233 -0.01303 1.92724 A36 1.91018 0.00040 0.00000 0.00140 0.00252 1.91270 A37 1.95182 0.00099 0.00000 0.00570 0.00344 1.95526 A38 1.95514 0.00042 0.00000 0.00484 0.00526 1.96040 A39 1.83455 -0.00017 0.00000 -0.00401 -0.00300 1.83155 A40 1.96067 -0.00277 0.00000 -0.01034 -0.00971 1.95096 A41 1.88594 0.00134 0.00000 -0.00341 -0.00271 1.88323 A42 1.86780 0.00040 0.00000 0.00746 0.00708 1.87488 A43 2.30336 -0.00139 0.00000 -0.01407 -0.01386 2.28950 A44 1.85949 -0.00128 0.00000 -0.02662 -0.02760 1.83190 A45 2.11999 0.00271 0.00000 0.04155 0.04176 2.16175 A46 2.28451 0.00098 0.00000 0.02542 0.02595 2.31047 A47 1.84134 0.00504 0.00000 0.02697 0.02575 1.86710 A48 2.15695 -0.00598 0.00000 -0.05187 -0.05137 2.10558 A49 1.94186 -0.00742 0.00000 -0.01023 -0.01000 1.93186 D1 0.03128 0.00036 0.00000 0.02576 0.02549 0.05677 D2 2.93889 -0.00035 0.00000 0.00349 0.00260 2.94149 D3 -2.82632 0.00045 0.00000 0.03252 0.03221 -2.79411 D4 0.08128 -0.00025 0.00000 0.01025 0.00932 0.09061 D5 -1.76930 -0.00027 0.00000 0.01186 0.01097 -1.75834 D6 0.08667 -0.00113 0.00000 0.00822 0.00830 0.09497 D7 2.83073 0.00011 0.00000 0.01720 0.01696 2.84769 D8 1.08719 -0.00021 0.00000 0.00632 0.00539 1.09258 D9 2.94316 -0.00107 0.00000 0.00267 0.00272 2.94588 D10 -0.59597 0.00017 0.00000 0.01166 0.01139 -0.58458 D11 -1.18960 0.00201 0.00000 0.01726 0.01775 -1.17185 D12 -2.96325 0.00100 0.00000 0.00799 0.00887 -2.95438 D13 0.61897 0.00036 0.00000 0.02057 0.02082 0.63979 D14 1.71622 0.00124 0.00000 -0.00660 -0.00685 1.70937 D15 -0.05743 0.00023 0.00000 -0.01587 -0.01573 -0.07316 D16 -2.75840 -0.00041 0.00000 -0.00329 -0.00378 -2.76218 D17 0.05497 -0.00150 0.00000 -0.00921 -0.00991 0.04505 D18 -1.74929 -0.00117 0.00000 0.01445 0.01523 -1.73406 D19 2.76689 -0.00147 0.00000 -0.01691 -0.01740 2.74950 D20 1.83031 0.00131 0.00000 0.08522 0.08579 1.91610 D21 0.02605 0.00164 0.00000 0.10888 0.11093 0.13699 D22 -1.74095 0.00134 0.00000 0.07752 0.07831 -1.66264 D23 -2.69337 -0.00106 0.00000 0.02478 0.02479 -2.66858 D24 1.78557 -0.00073 0.00000 0.04845 0.04993 1.83550 D25 0.01856 -0.00103 0.00000 0.01708 0.01731 0.03587 D26 -3.09394 0.00107 0.00000 -0.03327 -0.03253 -3.12647 D27 -0.96971 0.00006 0.00000 -0.02304 -0.02277 -0.99248 D28 1.08185 0.00116 0.00000 0.00970 0.01057 1.09242 D29 0.97263 0.00072 0.00000 -0.09625 -0.09733 0.87529 D30 3.09686 -0.00029 0.00000 -0.08602 -0.08757 3.00929 D31 -1.13476 0.00081 0.00000 -0.05327 -0.05423 -1.18900 D32 -0.94602 -0.00066 0.00000 -0.10289 -0.10115 -1.04718 D33 1.17821 -0.00167 0.00000 -0.09266 -0.09139 1.08682 D34 -3.05341 -0.00057 0.00000 -0.05991 -0.05805 -3.11147 D35 0.28066 -0.00144 0.00000 0.00560 0.00632 0.28697 D36 -2.89044 0.00005 0.00000 0.02500 0.02587 -2.86456 D37 3.04072 -0.00165 0.00000 0.00127 0.00142 3.04214 D38 -0.13037 -0.00016 0.00000 0.02066 0.02097 -0.10940 D39 -1.34717 0.00351 0.00000 0.04150 0.03870 -1.30847 D40 1.76492 0.00500 0.00000 0.06089 0.05826 1.82319 D41 -0.99856 -0.00235 0.00000 -0.09274 -0.09131 -1.08987 D42 -3.11670 -0.00146 0.00000 -0.09017 -0.08886 3.07762 D43 1.15244 -0.00410 0.00000 -0.13171 -0.13119 1.02125 D44 3.03606 -0.00028 0.00000 -0.08834 -0.08782 2.94824 D45 0.91791 0.00061 0.00000 -0.08577 -0.08537 0.83255 D46 -1.09613 -0.00203 0.00000 -0.12731 -0.12770 -1.22383 D47 0.92861 -0.00033 0.00000 -0.08134 -0.08131 0.84730 D48 -1.18953 0.00056 0.00000 -0.07877 -0.07885 -1.26839 D49 3.07961 -0.00208 0.00000 -0.12031 -0.12118 2.95842 D50 -3.01220 -0.00037 0.00000 -0.08805 -0.08879 -3.10099 D51 0.10081 0.00132 0.00000 -0.05110 -0.05163 0.04917 D52 -0.26853 -0.00106 0.00000 -0.09235 -0.09261 -0.36114 D53 2.84447 0.00064 0.00000 -0.05539 -0.05545 2.78902 D54 1.35744 -0.00238 0.00000 -0.08634 -0.08503 1.27241 D55 -1.81275 -0.00068 0.00000 -0.04939 -0.04787 -1.86062 D56 2.51622 -0.00100 0.00000 -0.06896 -0.06896 2.44726 D57 -1.73718 -0.00048 0.00000 -0.07135 -0.07125 -1.80843 D58 0.36166 0.00066 0.00000 -0.06088 -0.05992 0.30174 D59 0.73635 0.00383 0.00000 -0.00899 -0.00767 0.72867 D60 2.76613 0.00435 0.00000 -0.01138 -0.00996 2.75617 D61 -1.41821 0.00548 0.00000 -0.00092 0.00137 -1.41684 D62 -1.01028 -0.00015 0.00000 -0.06448 -0.06463 -1.07491 D63 1.01950 0.00037 0.00000 -0.06687 -0.06691 0.95259 D64 3.11835 0.00151 0.00000 -0.05641 -0.05558 3.06276 D65 -0.78732 -0.00050 0.00000 -0.07095 -0.07058 -0.85791 D66 -3.00623 0.00208 0.00000 -0.06554 -0.06453 -3.07077 D67 1.25476 0.00150 0.00000 -0.07447 -0.07383 1.18094 D68 1.03905 -0.00558 0.00000 -0.09672 -0.09824 0.94081 D69 -1.17986 -0.00299 0.00000 -0.09131 -0.09219 -1.27205 D70 3.08113 -0.00358 0.00000 -0.10024 -0.10148 2.97965 D71 2.77875 -0.00084 0.00000 -0.05628 -0.05640 2.72235 D72 0.55984 0.00174 0.00000 -0.05087 -0.05035 0.50949 D73 -1.46235 0.00115 0.00000 -0.05980 -0.05964 -1.52199 D74 0.28560 -0.00099 0.00000 0.08328 0.08389 0.36949 D75 2.50153 -0.00186 0.00000 0.08609 0.08591 2.58743 D76 -1.72525 -0.00213 0.00000 0.08703 0.08724 -1.63801 D77 -1.86110 -0.00042 0.00000 0.08712 0.08795 -1.77315 D78 0.35482 -0.00129 0.00000 0.08993 0.08997 0.44479 D79 2.41123 -0.00156 0.00000 0.09087 0.09130 2.50253 D80 2.37807 -0.00003 0.00000 0.09190 0.09259 2.47066 D81 -1.68919 -0.00090 0.00000 0.09470 0.09461 -1.59457 D82 0.36722 -0.00117 0.00000 0.09565 0.09594 0.46317 D83 -0.19138 -0.00007 0.00000 0.07229 0.07122 -0.12016 D84 2.92530 0.00134 0.00000 0.10355 0.10390 3.02920 D85 0.20055 0.00004 0.00000 -0.05529 -0.05668 0.14387 D86 -2.96781 0.00152 0.00000 -0.03619 -0.03845 -3.00626 Item Value Threshold Converged? Maximum Force 0.029305 0.000450 NO RMS Force 0.003680 0.000300 NO Maximum Displacement 0.415126 0.001800 NO RMS Displacement 0.080965 0.001200 NO Predicted change in Energy=-1.117248D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813038 0.727387 1.607204 2 1 0 -1.263468 0.876732 2.515103 3 6 0 -3.211154 0.825257 1.634217 4 1 0 -3.703592 1.098408 2.546241 5 6 0 -3.130673 2.851967 -0.237127 6 1 0 -3.705739 2.785482 -1.131852 7 6 0 -1.785932 2.888578 -0.125320 8 1 0 -1.075993 2.895071 -0.919885 9 6 0 -1.146066 0.787491 0.405879 10 1 0 -0.077415 0.894465 0.407792 11 6 0 -3.875619 0.870314 0.437906 12 1 0 -4.919291 1.115322 0.399199 13 6 0 -1.777265 0.217157 -0.857365 14 1 0 -1.576375 0.864568 -1.698308 15 1 0 -1.305496 -0.732913 -1.083598 16 6 0 -3.305539 0.011253 -0.685548 17 1 0 -3.836328 0.148934 -1.617698 18 1 0 -3.470366 -1.012905 -0.365881 19 6 0 -1.442248 3.534484 1.219009 20 6 0 -3.725210 3.491148 0.953049 21 8 0 -0.394126 3.801093 1.714777 22 8 0 -4.858462 3.764071 1.244820 23 8 0 -2.676773 3.772867 1.831071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071733 0.000000 3 C 1.401797 2.138244 0.000000 4 H 2.143279 2.450370 1.071866 0.000000 5 C 3.106696 3.868175 2.759703 3.339213 0.000000 6 H 3.914141 4.786261 3.426111 4.046553 1.065671 7 C 2.770040 3.360406 3.063416 3.744244 1.349877 8 H 3.410025 3.988481 3.920010 4.705986 2.165578 9 C 1.375371 2.114373 2.403087 3.349441 2.934992 10 H 2.116339 2.418221 3.365891 4.214702 3.683764 11 C 2.375275 3.337383 1.369199 2.127604 2.222063 12 H 3.355381 4.230723 2.127708 2.467387 2.572936 13 C 2.517085 3.474560 2.938333 4.008974 3.026323 14 H 3.316812 4.225032 3.712111 4.753518 2.915587 15 H 3.103304 3.942509 3.666871 4.720205 4.110858 16 C 2.827918 3.894005 2.460248 3.432902 2.881200 17 H 3.850753 4.922330 3.379823 4.272880 3.116137 18 H 3.109408 4.091601 2.728813 3.604510 3.881908 19 C 2.857967 2.962342 3.262107 3.579063 2.331725 20 C 3.423842 3.916038 2.799146 2.874706 1.475990 21 O 3.387115 3.154071 4.098504 4.352976 3.492773 22 O 4.315945 4.782711 3.391443 3.183266 2.452215 23 O 3.173500 3.294378 3.002119 2.952720 2.309010 6 7 8 9 10 6 H 0.000000 7 C 2.170114 0.000000 8 H 2.640550 1.065547 0.000000 9 C 3.592841 2.259683 2.490874 0.000000 10 H 4.371634 2.679501 2.600444 1.073994 0.000000 11 C 2.482109 2.959291 3.712296 2.730997 3.798400 12 H 2.570264 3.638337 4.436037 3.787445 4.846918 13 C 3.223453 2.769920 2.768919 1.522983 2.224603 14 H 2.923179 2.571930 2.231427 2.149118 2.585234 15 H 4.259413 3.776813 3.638921 2.134383 2.526022 16 C 2.838255 3.301827 3.652697 2.541079 3.520829 17 H 2.684117 3.733224 3.955712 3.426386 4.334495 18 H 3.881991 4.256379 4.616516 3.039640 3.968469 19 C 3.348275 1.530533 2.262268 2.880082 3.080672 20 C 2.201172 2.299297 3.298718 3.776392 4.510706 21 O 4.483475 2.481081 2.868321 3.370523 3.202655 22 O 2.816910 3.476235 4.443893 4.831742 5.638587 23 O 3.288254 2.324442 3.301634 3.645093 4.131293 11 12 13 14 15 11 C 0.000000 12 H 1.072743 0.000000 13 C 2.550966 3.501140 0.000000 14 H 3.138466 3.954428 1.080132 0.000000 15 H 3.389815 4.321363 1.084611 1.732972 0.000000 16 C 1.524836 2.236032 1.551624 2.178036 2.170806 17 H 2.178862 2.484872 2.196019 2.371923 2.732769 18 H 2.087299 2.685904 2.149698 2.981187 2.297864 19 C 3.691778 4.314425 3.927878 3.956915 4.850916 20 C 2.675214 2.716087 4.217950 4.306519 5.276897 21 O 4.726591 5.424134 4.623158 4.655109 5.405434 22 O 3.160842 2.781123 5.147190 5.276478 6.186112 23 O 3.435543 3.760544 4.547513 4.703785 5.538750 16 17 18 19 20 16 C 0.000000 17 H 1.081478 0.000000 18 H 1.085475 1.746666 0.000000 19 C 4.417279 5.023990 5.225313 0.000000 20 C 3.869211 4.217995 4.700108 2.298810 0.000000 21 O 5.347969 6.024318 6.080047 1.189716 3.431095 22 O 4.496836 4.723133 5.228831 3.424018 1.201615 23 O 4.569295 5.135315 5.325411 1.398392 1.396248 21 22 23 21 O 0.000000 22 O 4.489157 0.000000 23 O 2.285782 2.259101 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862115 -0.825949 -1.361480 2 1 0 0.354385 -1.436407 -2.081315 3 6 0 0.742977 0.568174 -1.446700 4 1 0 0.106944 0.998818 -2.194299 5 6 0 -0.314602 0.658823 1.100704 6 1 0 0.112011 1.295265 1.841377 7 6 0 -0.376372 -0.689589 1.112520 8 1 0 -0.040502 -1.340492 1.886411 9 6 0 1.318739 -1.403864 -0.199950 10 1 0 1.235253 -2.467787 -0.079286 11 6 0 1.193131 1.317418 -0.392802 12 1 0 0.972617 2.365446 -0.331254 13 6 0 2.356304 -0.694149 0.659841 14 1 0 2.122493 -0.822458 1.706528 15 1 0 3.320251 -1.165620 0.502033 16 6 0 2.450800 0.813889 0.307091 17 1 0 2.708206 1.412558 1.170186 18 1 0 3.245218 0.936785 -0.422328 19 6 0 -1.520373 -1.117022 0.189973 20 6 0 -1.400770 1.177973 0.246732 21 8 0 -1.955582 -2.192991 -0.071390 22 8 0 -1.786000 2.292146 0.014149 23 8 0 -2.009490 0.074554 -0.354463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2422526 0.8895848 0.6688306 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6997062073 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.015966 -0.009621 0.011131 Ang= 2.49 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.605055711 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0021 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 0.001741172 0.003370129 -0.000825253 2 1 0.000198787 -0.000559883 0.000998077 3 6 0.001530647 0.001561002 -0.000919358 4 1 0.000262450 -0.000853943 0.000386177 5 6 -0.018853981 0.004914111 -0.001264576 6 1 0.001094477 -0.001478649 -0.001152341 7 6 0.023822732 0.010843650 0.018790202 8 1 0.001212670 -0.002367457 0.001377179 9 6 -0.006309649 -0.004773417 0.003407559 10 1 -0.000378012 0.001544368 -0.000631572 11 6 0.000873679 -0.008660489 -0.000446062 12 1 -0.000281222 -0.000633560 0.001745537 13 6 0.000292411 0.004812946 -0.002795565 14 1 0.001485551 -0.000305524 -0.001984318 15 1 -0.001189150 -0.000951632 0.002194348 16 6 0.000349840 -0.000230032 0.003248378 17 1 0.001196678 0.002544521 0.000017376 18 1 -0.001215035 -0.000372496 -0.002309641 19 6 -0.010021797 -0.009892333 -0.020757726 20 6 -0.016435013 0.009334491 0.013356715 21 8 -0.002899907 0.000374386 0.000821167 22 8 0.013995827 -0.006096985 -0.009137627 23 8 0.009526845 -0.002123205 -0.004118676 ------------------------------------------------------------------- Cartesian Forces: Max 0.023822732 RMS 0.006900490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022764322 RMS 0.002965104 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16015 -0.00447 0.00374 0.00790 0.00808 Eigenvalues --- 0.01219 0.01747 0.01785 0.02062 0.02297 Eigenvalues --- 0.02328 0.02537 0.02901 0.03089 0.03537 Eigenvalues --- 0.03756 0.04133 0.04446 0.04634 0.04718 Eigenvalues --- 0.04840 0.05035 0.05307 0.05867 0.06327 Eigenvalues --- 0.06679 0.07064 0.08124 0.08813 0.09020 Eigenvalues --- 0.10842 0.11411 0.12169 0.13084 0.13238 Eigenvalues --- 0.14929 0.16449 0.17369 0.18389 0.20365 Eigenvalues --- 0.21506 0.25071 0.25267 0.27857 0.28067 Eigenvalues --- 0.29971 0.36602 0.37683 0.37960 0.39532 Eigenvalues --- 0.39788 0.40016 0.40177 0.40491 0.40608 Eigenvalues --- 0.40662 0.40950 0.41315 0.44877 0.58546 Eigenvalues --- 0.61050 0.70125 0.82161 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.66245 0.53374 -0.16606 0.12735 -0.11102 R5 D23 A25 D16 R3 1 -0.10658 -0.10314 -0.10093 -0.09595 -0.09537 RFO step: Lambda0=1.073938416D-05 Lambda=-6.80367756D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.09118468 RMS(Int)= 0.00392525 Iteration 2 RMS(Cart)= 0.00541440 RMS(Int)= 0.00118439 Iteration 3 RMS(Cart)= 0.00001780 RMS(Int)= 0.00118431 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02528 0.00087 0.00000 0.00049 0.00049 2.02577 R2 2.64901 -0.00070 0.00000 -0.00431 -0.00379 2.64522 R3 2.59907 -0.00172 0.00000 0.00256 0.00265 2.60173 R4 2.02553 -0.00001 0.00000 0.00251 0.00251 2.02805 R5 2.58741 0.00062 0.00000 0.00320 0.00361 2.59102 R6 2.01383 0.00047 0.00000 0.00078 0.00078 2.01461 R7 2.55090 0.01456 0.00000 0.06359 0.06157 2.61246 R8 4.19909 0.00366 0.00000 0.10209 0.10158 4.30067 R9 2.78922 -0.00046 0.00000 -0.00072 -0.00073 2.78848 R10 2.01359 -0.00023 0.00000 -0.00148 -0.00148 2.01212 R11 4.27018 -0.00140 0.00000 -0.12175 -0.12206 4.14812 R12 2.89229 -0.02276 0.00000 -0.15481 -0.15525 2.73704 R13 2.02955 -0.00022 0.00000 0.00033 0.00033 2.02989 R14 2.87802 0.00028 0.00000 0.01084 0.01104 2.88906 R15 2.02719 0.00007 0.00000 -0.00111 -0.00111 2.02608 R16 2.88152 -0.00201 0.00000 -0.02709 -0.02669 2.85484 R17 2.04115 0.00164 0.00000 0.00272 0.00272 2.04387 R18 2.04962 -0.00014 0.00000 0.00039 0.00039 2.05001 R19 2.93215 -0.00022 0.00000 -0.00742 -0.00659 2.92556 R20 2.04370 -0.00028 0.00000 -0.00047 -0.00047 2.04323 R21 2.05125 -0.00014 0.00000 -0.00025 -0.00025 2.05100 R22 2.24824 -0.00213 0.00000 -0.00184 -0.00184 2.24640 R23 2.64258 -0.00471 0.00000 -0.01632 -0.01585 2.62673 R24 2.27072 -0.01680 0.00000 -0.02951 -0.02951 2.24121 R25 2.63853 -0.00029 0.00000 0.00340 0.00412 2.64265 A1 2.07760 0.00007 0.00000 0.00794 0.00807 2.08567 A2 2.07736 0.00048 0.00000 0.00352 0.00377 2.08112 A3 2.09145 -0.00017 0.00000 -0.00882 -0.00947 2.08198 A4 2.08565 -0.00051 0.00000 -0.00395 -0.00427 2.08137 A5 2.05950 0.00040 0.00000 0.00162 0.00161 2.06111 A6 2.10842 0.00034 0.00000 0.00699 0.00700 2.11541 A7 2.22535 0.00052 0.00000 0.01235 0.01305 2.23840 A8 1.58930 0.00017 0.00000 0.02844 0.02962 1.61893 A9 2.07906 0.00120 0.00000 -0.01068 -0.01014 2.06892 A10 1.91028 -0.00272 0.00000 -0.00338 -0.00878 1.90150 A11 1.89942 -0.00167 0.00000 0.00579 0.00469 1.90411 A12 1.57699 0.00293 0.00000 -0.05420 -0.05101 1.52598 A13 2.21697 0.00149 0.00000 -0.01708 -0.01773 2.19923 A14 1.85078 -0.00121 0.00000 -0.03135 -0.03652 1.81426 A15 1.88378 -0.00095 0.00000 -0.01214 -0.01102 1.87275 A16 1.56309 -0.00079 0.00000 -0.02515 -0.02396 1.53913 A17 2.09761 -0.00022 0.00000 0.01974 0.01915 2.11676 A18 1.69344 0.00143 0.00000 0.09145 0.09306 1.78649 A19 1.67966 0.00249 0.00000 0.00151 -0.00015 1.67951 A20 2.07753 -0.00066 0.00000 -0.00224 -0.00214 2.07539 A21 2.10266 0.00130 0.00000 0.00400 0.00351 2.10617 A22 1.76151 -0.00178 0.00000 -0.01832 -0.01672 1.74479 A23 1.60666 -0.00143 0.00000 0.02972 0.02922 1.63588 A24 2.03887 -0.00037 0.00000 -0.00650 -0.00602 2.03285 A25 1.70326 0.00151 0.00000 -0.00380 -0.00400 1.69926 A26 2.10736 -0.00057 0.00000 -0.01318 -0.01356 2.09380 A27 2.03059 0.00031 0.00000 0.00091 0.00061 2.03120 A28 1.68255 -0.00038 0.00000 0.00906 0.01108 1.69363 A29 1.72467 -0.00188 0.00000 -0.03541 -0.03756 1.68711 A30 2.05536 0.00057 0.00000 0.02526 0.02569 2.08104 A31 1.92222 0.00009 0.00000 0.00421 0.00435 1.92657 A32 1.89734 0.00034 0.00000 -0.01183 -0.01188 1.88546 A33 1.94557 -0.00087 0.00000 -0.00325 -0.00389 1.94168 A34 1.85640 0.00009 0.00000 0.00283 0.00284 1.85924 A35 1.92724 0.00196 0.00000 0.02127 0.02082 1.94806 A36 1.91270 -0.00161 0.00000 -0.01364 -0.01300 1.89970 A37 1.95526 0.00089 0.00000 -0.01249 -0.01413 1.94113 A38 1.96040 -0.00053 0.00000 0.00149 0.00182 1.96222 A39 1.83155 0.00032 0.00000 0.02606 0.02650 1.85805 A40 1.95096 0.00001 0.00000 -0.00986 -0.00987 1.94109 A41 1.88323 -0.00086 0.00000 -0.00200 -0.00099 1.88225 A42 1.87488 0.00013 0.00000 -0.00042 -0.00080 1.87408 A43 2.28950 -0.00020 0.00000 0.00264 0.00292 2.29242 A44 1.83190 0.00526 0.00000 0.04597 0.04482 1.87671 A45 2.16175 -0.00507 0.00000 -0.04891 -0.04872 2.11303 A46 2.31047 -0.00402 0.00000 -0.01699 -0.01681 2.29366 A47 1.86710 -0.00522 0.00000 -0.03684 -0.03725 1.82985 A48 2.10558 0.00925 0.00000 0.05373 0.05387 2.15945 A49 1.93186 0.00263 0.00000 0.00366 0.00407 1.93593 D1 0.05677 0.00021 0.00000 0.01979 0.01995 0.07671 D2 2.94149 0.00124 0.00000 0.04067 0.04012 2.98161 D3 -2.79411 -0.00133 0.00000 0.00902 0.01001 -2.78410 D4 0.09061 -0.00030 0.00000 0.02990 0.03019 0.12080 D5 -1.75834 0.00036 0.00000 0.03891 0.03797 -1.72037 D6 0.09497 -0.00039 0.00000 0.01767 0.01767 0.11264 D7 2.84769 0.00031 0.00000 0.00245 0.00305 2.85074 D8 1.09258 0.00183 0.00000 0.05042 0.04860 1.14118 D9 2.94588 0.00108 0.00000 0.02917 0.02830 2.97418 D10 -0.58458 0.00177 0.00000 0.01395 0.01368 -0.57090 D11 -1.17185 -0.00024 0.00000 0.03524 0.03782 -1.13403 D12 -2.95438 -0.00060 0.00000 0.03033 0.03073 -2.92365 D13 0.63979 -0.00149 0.00000 -0.00715 -0.00709 0.63269 D14 1.70937 0.00067 0.00000 0.05471 0.05667 1.76603 D15 -0.07316 0.00031 0.00000 0.04980 0.04957 -0.02359 D16 -2.76218 -0.00058 0.00000 0.01232 0.01175 -2.75043 D17 0.04505 -0.00009 0.00000 0.04533 0.04545 0.09051 D18 -1.73406 0.00129 0.00000 0.11266 0.11312 -1.62094 D19 2.74950 0.00053 0.00000 0.02775 0.02849 2.77799 D20 1.91610 -0.00202 0.00000 0.08954 0.08726 2.00336 D21 0.13699 -0.00065 0.00000 0.15686 0.15493 0.29191 D22 -1.66264 -0.00141 0.00000 0.07196 0.07030 -1.59234 D23 -2.66858 -0.00044 0.00000 0.02932 0.02834 -2.64024 D24 1.83550 0.00094 0.00000 0.09664 0.09601 1.93150 D25 0.03587 0.00018 0.00000 0.01174 0.01138 0.04725 D26 -3.12647 -0.00060 0.00000 -0.11904 -0.11890 3.03781 D27 -0.99248 -0.00094 0.00000 -0.13139 -0.13126 -1.12374 D28 1.09242 -0.00085 0.00000 -0.11073 -0.11033 0.98209 D29 0.87529 -0.00036 0.00000 -0.14535 -0.14501 0.73028 D30 3.00929 -0.00071 0.00000 -0.15770 -0.15737 2.85192 D31 -1.18900 -0.00062 0.00000 -0.13704 -0.13644 -1.32544 D32 -1.04718 0.00068 0.00000 -0.13056 -0.13056 -1.17774 D33 1.08682 0.00034 0.00000 -0.14292 -0.14292 0.94389 D34 -3.11147 0.00043 0.00000 -0.12226 -0.12199 3.04973 D35 0.28697 0.00041 0.00000 0.01082 0.01144 0.29841 D36 -2.86456 0.00030 0.00000 -0.00119 -0.00127 -2.86583 D37 3.04214 0.00061 0.00000 0.03139 0.03279 3.07492 D38 -0.10940 0.00050 0.00000 0.01938 0.02008 -0.08932 D39 -1.30847 -0.00144 0.00000 0.00869 0.00565 -1.30282 D40 1.82319 -0.00155 0.00000 -0.00332 -0.00706 1.81613 D41 -1.08987 0.00014 0.00000 -0.15129 -0.15052 -1.24039 D42 3.07762 0.00054 0.00000 -0.14490 -0.14426 2.93337 D43 1.02125 0.00151 0.00000 -0.14265 -0.14236 0.87889 D44 2.94824 -0.00089 0.00000 -0.11712 -0.11748 2.83076 D45 0.83255 -0.00050 0.00000 -0.11073 -0.11121 0.72134 D46 -1.22383 0.00047 0.00000 -0.10849 -0.10931 -1.33314 D47 0.84730 -0.00065 0.00000 -0.13937 -0.13992 0.70739 D48 -1.26839 -0.00026 0.00000 -0.13298 -0.13365 -1.40204 D49 2.95842 0.00071 0.00000 -0.13073 -0.13175 2.82667 D50 -3.10099 -0.00058 0.00000 -0.07535 -0.07646 3.10574 D51 0.04917 -0.00028 0.00000 -0.03509 -0.03575 0.01343 D52 -0.36114 0.00051 0.00000 -0.10169 -0.10290 -0.46404 D53 2.78902 0.00082 0.00000 -0.06143 -0.06218 2.72684 D54 1.27241 0.00040 0.00000 -0.07390 -0.07031 1.20210 D55 -1.86062 0.00071 0.00000 -0.03364 -0.02959 -1.89021 D56 2.44726 0.00071 0.00000 -0.03740 -0.03806 2.40919 D57 -1.80843 0.00106 0.00000 -0.03846 -0.03908 -1.84751 D58 0.30174 -0.00127 0.00000 -0.06532 -0.06518 0.23656 D59 0.72867 -0.00151 0.00000 -0.05750 -0.05611 0.67256 D60 2.75617 -0.00115 0.00000 -0.05856 -0.05713 2.69904 D61 -1.41684 -0.00348 0.00000 -0.08542 -0.08323 -1.50007 D62 -1.07491 0.00132 0.00000 -0.05145 -0.05157 -1.12648 D63 0.95259 0.00167 0.00000 -0.05250 -0.05258 0.90000 D64 3.06276 -0.00066 0.00000 -0.07936 -0.07869 2.98408 D65 -0.85791 0.00154 0.00000 -0.04951 -0.04963 -0.90753 D66 -3.07077 0.00122 0.00000 -0.02721 -0.02654 -3.09731 D67 1.18094 0.00115 0.00000 -0.04285 -0.04253 1.13841 D68 0.94081 0.00234 0.00000 -0.07290 -0.07423 0.86658 D69 -1.27205 0.00202 0.00000 -0.05060 -0.05114 -1.32319 D70 2.97965 0.00195 0.00000 -0.06624 -0.06713 2.91252 D71 2.72235 0.00098 0.00000 -0.07576 -0.07671 2.64564 D72 0.50949 0.00067 0.00000 -0.05346 -0.05362 0.45586 D73 -1.52199 0.00059 0.00000 -0.06910 -0.06961 -1.59161 D74 0.36949 0.00016 0.00000 0.07887 0.07884 0.44833 D75 2.58743 0.00017 0.00000 0.06283 0.06240 2.64983 D76 -1.63801 -0.00020 0.00000 0.05538 0.05518 -1.58283 D77 -1.77315 -0.00075 0.00000 0.06069 0.06102 -1.71213 D78 0.44479 -0.00073 0.00000 0.04465 0.04458 0.48937 D79 2.50253 -0.00111 0.00000 0.03720 0.03736 2.53990 D80 2.47066 -0.00105 0.00000 0.05290 0.05323 2.52390 D81 -1.59457 -0.00104 0.00000 0.03686 0.03679 -1.55778 D82 0.46317 -0.00141 0.00000 0.02941 0.02957 0.49274 D83 -0.12016 -0.00005 0.00000 0.04485 0.04712 -0.07304 D84 3.02920 0.00020 0.00000 0.08108 0.08254 3.11174 D85 0.14387 -0.00054 0.00000 -0.04508 -0.04505 0.09882 D86 -3.00626 -0.00071 0.00000 -0.05580 -0.05693 -3.06319 Item Value Threshold Converged? Maximum Force 0.022764 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.443551 0.001800 NO RMS Displacement 0.091344 0.001200 NO Predicted change in Energy=-5.209635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764115 0.720253 1.590033 2 1 0 -1.173987 0.838421 2.477138 3 6 0 -3.157527 0.827312 1.669754 4 1 0 -3.610193 1.096558 2.604820 5 6 0 -3.054743 2.840287 -0.278619 6 1 0 -3.559091 2.740059 -1.212493 7 6 0 -1.693568 2.888590 -0.041863 8 1 0 -0.929591 2.908864 -0.783251 9 6 0 -1.151802 0.799606 0.359469 10 1 0 -0.081062 0.873545 0.316014 11 6 0 -3.870373 0.863093 0.499067 12 1 0 -4.905205 1.143289 0.510550 13 6 0 -1.850055 0.273116 -0.894550 14 1 0 -1.707935 0.957186 -1.720165 15 1 0 -1.371655 -0.657929 -1.179362 16 6 0 -3.351268 0.003287 -0.629438 17 1 0 -3.934168 0.113112 -1.533441 18 1 0 -3.451355 -1.026741 -0.302342 19 6 0 -1.503188 3.512176 1.251467 20 6 0 -3.762567 3.495438 0.838145 21 8 0 -0.518169 3.734607 1.878662 22 8 0 -4.913074 3.726428 1.010103 23 8 0 -2.761478 3.805675 1.763986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071993 0.000000 3 C 1.399791 2.141594 0.000000 4 H 2.139954 2.453169 1.073196 0.000000 5 C 3.106787 3.890875 2.803353 3.415162 0.000000 6 H 3.893033 4.787308 3.482413 4.156390 1.066083 7 C 2.714728 3.289152 3.053142 3.726897 1.382456 8 H 3.334506 3.869961 3.913284 4.684987 2.185321 9 C 1.376776 2.118140 2.395943 3.342673 2.862293 10 H 2.116433 2.422018 3.361456 4.212260 3.614477 11 C 2.376328 3.344229 1.371108 2.134572 2.275817 12 H 3.348237 4.228759 2.120843 2.462764 2.631881 13 C 2.525959 3.484955 2.931257 4.002715 2.901898 14 H 3.319142 4.232795 3.689137 4.726891 2.727272 15 H 3.118166 3.955771 3.675968 4.733847 3.985177 16 C 2.821196 3.884432 2.450069 3.423844 2.873947 17 H 3.851473 4.922338 3.372493 4.265832 3.128170 18 H 3.078938 4.048549 2.722685 3.603502 3.887387 19 C 2.824455 2.959663 3.181242 3.479403 2.280333 20 C 3.501543 4.055464 2.859466 2.983116 1.475601 21 O 3.274450 3.029218 3.932203 4.128828 3.447881 22 O 4.391964 4.947075 3.452819 3.340185 2.428877 23 O 3.247280 3.439958 3.006058 2.960850 2.278204 6 7 8 9 10 6 H 0.000000 7 C 2.207399 0.000000 8 H 2.669647 1.064766 0.000000 9 C 3.468640 2.195093 2.409182 0.000000 10 H 4.232835 2.605505 2.463922 1.074169 0.000000 11 C 2.559167 3.022205 3.804959 2.722892 3.793744 12 H 2.707503 3.696735 4.538357 3.772132 4.835593 13 C 3.017896 2.755407 2.794067 1.528827 2.226054 14 H 2.619760 2.558754 2.300581 2.158470 2.607631 15 H 4.041323 3.738358 3.615845 2.130902 2.499438 16 C 2.805898 3.379081 3.785572 2.539628 3.513613 17 H 2.672927 3.866312 4.172109 3.434522 4.341102 18 H 3.876695 4.299708 4.698889 3.010230 3.918205 19 C 3.300606 1.448380 2.198425 2.877007 3.140046 20 C 2.194793 2.328827 3.316436 3.783218 4.549772 21 O 4.448772 2.405354 2.817251 3.365067 3.289165 22 O 2.783187 3.489101 4.444397 4.810071 5.654117 23 O 3.260544 2.289666 3.263203 3.687842 4.228314 11 12 13 14 15 11 C 0.000000 12 H 1.072157 0.000000 13 C 2.524266 3.473535 0.000000 14 H 3.099996 3.902980 1.081568 0.000000 15 H 3.372569 4.311168 1.084818 1.736130 0.000000 16 C 1.510715 2.239174 1.548138 2.190924 2.158354 17 H 2.167401 2.486378 2.185706 2.388187 2.699324 18 H 2.095067 2.735600 2.145810 2.997616 2.286994 19 C 3.631434 4.211212 3.900924 3.924345 4.828664 20 C 2.656283 2.635441 4.128352 4.148395 5.199736 21 O 4.624516 5.275675 4.631042 4.699060 5.419808 22 O 3.089834 2.631012 4.993511 5.039442 6.046320 23 O 3.389463 3.640737 4.514142 4.622028 5.524370 16 17 18 19 20 16 C 0.000000 17 H 1.081228 0.000000 18 H 1.085342 1.745846 0.000000 19 C 4.389249 5.021853 5.177977 0.000000 20 C 3.810261 4.134488 4.674150 2.296935 0.000000 21 O 5.314110 6.035455 6.002567 1.188744 3.415552 22 O 4.357650 4.525917 5.143127 3.425125 1.185999 23 O 4.531500 5.087558 5.300745 1.390004 1.398430 21 22 23 21 O 0.000000 22 O 4.479917 0.000000 23 O 2.247362 2.281224 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882396 -0.978741 -1.279547 2 1 0 0.419977 -1.677547 -1.948134 3 6 0 0.730246 0.394470 -1.504395 4 1 0 0.094057 0.728026 -2.301737 5 6 0 -0.304412 0.644011 1.089059 6 1 0 0.162178 1.265008 1.819257 7 6 0 -0.424259 -0.733240 1.087335 8 1 0 -0.126646 -1.388443 1.872104 9 6 0 1.324434 -1.415153 -0.050866 10 1 0 1.291609 -2.465939 0.169617 11 6 0 1.166695 1.259794 -0.534517 12 1 0 0.890279 2.294853 -0.576544 13 6 0 2.308003 -0.577626 0.766722 14 1 0 2.025145 -0.576844 1.810648 15 1 0 3.281307 -1.053455 0.711081 16 6 0 2.421779 0.860756 0.205613 17 1 0 2.683347 1.564668 0.983524 18 1 0 3.225262 0.870565 -0.523967 19 6 0 -1.520448 -1.069100 0.202251 20 6 0 -1.371021 1.222485 0.249349 21 8 0 -1.965133 -2.119125 -0.133630 22 8 0 -1.670210 2.348216 0.026175 23 8 0 -2.018031 0.120056 -0.317779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2434190 0.9061489 0.6804532 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.8300963526 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.12D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.021041 0.002358 0.005443 Ang= 2.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603610039 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002109513 -0.000105375 0.002153646 2 1 -0.000118422 -0.000056142 0.000251965 3 6 0.004022275 0.002099522 0.001276595 4 1 0.000047495 -0.000471082 -0.001061296 5 6 -0.002081399 0.002915068 -0.002335131 6 1 0.003160949 -0.002050700 -0.001264382 7 6 -0.020544283 -0.010876887 -0.024005037 8 1 0.001594773 -0.000985904 0.000340633 9 6 -0.002538438 -0.002106353 -0.000142195 10 1 -0.000329252 0.000821023 -0.000267929 11 6 0.000776009 0.000249176 0.003156079 12 1 -0.000517318 -0.001717394 -0.000250203 13 6 0.004331158 -0.000295530 0.000989039 14 1 -0.000208661 -0.000306041 -0.000704872 15 1 -0.000095712 -0.000453765 0.001147211 16 6 0.003085986 -0.000785392 -0.004715673 17 1 0.000427615 0.002299441 -0.000099325 18 1 -0.001580219 -0.000039408 -0.000807533 19 6 0.001392485 0.004840142 0.021219727 20 6 0.020415197 -0.002948385 -0.003824721 21 8 0.009209965 0.003766220 0.001417217 22 8 -0.010911497 0.005114789 0.004400492 23 8 -0.007429194 0.001092978 0.003125692 ------------------------------------------------------------------- Cartesian Forces: Max 0.024005037 RMS 0.006047200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023546919 RMS 0.002774313 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16009 -0.00590 0.00282 0.00796 0.00810 Eigenvalues --- 0.01213 0.01765 0.01816 0.02076 0.02298 Eigenvalues --- 0.02413 0.02638 0.02929 0.03359 0.03526 Eigenvalues --- 0.03796 0.04127 0.04518 0.04647 0.04797 Eigenvalues --- 0.04873 0.05023 0.05367 0.05994 0.06313 Eigenvalues --- 0.06663 0.07092 0.08126 0.08808 0.09020 Eigenvalues --- 0.10856 0.11415 0.12182 0.13156 0.13296 Eigenvalues --- 0.15111 0.17160 0.17484 0.18524 0.20610 Eigenvalues --- 0.21484 0.24991 0.25564 0.27743 0.28385 Eigenvalues --- 0.30039 0.36904 0.37683 0.37965 0.39491 Eigenvalues --- 0.39789 0.40015 0.40179 0.40487 0.40605 Eigenvalues --- 0.40663 0.40947 0.41264 0.44857 0.58488 Eigenvalues --- 0.61009 0.70124 0.82604 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.66354 0.53232 -0.16413 0.12722 -0.11136 R5 D23 A25 D16 D53 1 -0.10904 -0.10332 -0.10234 -0.09598 0.09463 RFO step: Lambda0=4.188553080D-06 Lambda=-8.96758576D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.06021346 RMS(Int)= 0.00216590 Iteration 2 RMS(Cart)= 0.00263329 RMS(Int)= 0.00062764 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00062760 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02577 0.00014 0.00000 -0.00024 -0.00024 2.02553 R2 2.64522 -0.00322 0.00000 -0.00871 -0.00968 2.63554 R3 2.60173 0.00091 0.00000 -0.00454 -0.00458 2.59715 R4 2.02805 -0.00106 0.00000 -0.00094 -0.00094 2.02711 R5 2.59102 0.00130 0.00000 -0.00693 -0.00783 2.58319 R6 2.01461 -0.00020 0.00000 0.00119 0.00119 2.01580 R7 2.61246 -0.00810 0.00000 -0.01793 -0.01788 2.59458 R8 4.30067 0.00049 0.00000 0.10316 0.10253 4.40320 R9 2.78848 0.00331 0.00000 0.01878 0.01857 2.80705 R10 2.01212 0.00089 0.00000 0.00477 0.00477 2.01689 R11 4.14812 0.00040 0.00000 -0.12875 -0.12814 4.01999 R12 2.73704 0.02355 0.00000 0.13150 0.13138 2.86842 R13 2.02989 -0.00026 0.00000 0.00071 0.00071 2.03059 R14 2.88906 -0.00207 0.00000 -0.00679 -0.00698 2.88208 R15 2.02608 0.00005 0.00000 -0.00048 -0.00048 2.02560 R16 2.85484 0.00340 0.00000 0.00680 0.00741 2.86224 R17 2.04387 0.00032 0.00000 0.00107 0.00107 2.04494 R18 2.05001 0.00005 0.00000 0.00064 0.00064 2.05065 R19 2.92556 -0.00149 0.00000 0.00379 0.00469 2.93025 R20 2.04323 0.00009 0.00000 -0.00026 -0.00026 2.04297 R21 2.05100 -0.00006 0.00000 0.00019 0.00019 2.05119 R22 2.24640 0.00908 0.00000 0.00520 0.00520 2.25160 R23 2.62673 0.00159 0.00000 -0.00492 -0.00448 2.62225 R24 2.24121 0.01222 0.00000 0.01881 0.01881 2.26002 R25 2.64265 -0.00018 0.00000 0.00821 0.00862 2.65127 A1 2.08567 0.00020 0.00000 0.00729 0.00703 2.09271 A2 2.08112 0.00110 0.00000 0.00851 0.00849 2.08962 A3 2.08198 -0.00133 0.00000 -0.01983 -0.01974 2.06224 A4 2.08137 0.00039 0.00000 0.00850 0.00875 2.09012 A5 2.06111 0.00036 0.00000 -0.00244 -0.00306 2.05805 A6 2.11541 -0.00073 0.00000 -0.00266 -0.00248 2.11293 A7 2.23840 -0.00110 0.00000 -0.06697 -0.06645 2.17195 A8 1.61893 0.00044 0.00000 0.05227 0.04897 1.66790 A9 2.06892 0.00310 0.00000 0.08557 0.08491 2.15383 A10 1.90150 -0.00151 0.00000 -0.05363 -0.05471 1.84679 A11 1.90411 -0.00225 0.00000 -0.01785 -0.01771 1.88641 A12 1.52598 0.00258 0.00000 0.01919 0.01923 1.54521 A13 2.19923 0.00040 0.00000 0.02185 0.02104 2.22027 A14 1.81426 0.00257 0.00000 0.02791 0.02724 1.84151 A15 1.87275 0.00120 0.00000 0.00672 0.00651 1.87926 A16 1.53913 -0.00140 0.00000 -0.02309 -0.02242 1.51671 A17 2.11676 -0.00161 0.00000 -0.04261 -0.04208 2.07468 A18 1.78649 -0.00122 0.00000 0.02769 0.02704 1.81353 A19 1.67951 0.00030 0.00000 0.03594 0.03692 1.71643 A20 2.07539 -0.00042 0.00000 -0.00198 -0.00261 2.07278 A21 2.10617 0.00257 0.00000 0.03717 0.03742 2.14359 A22 1.74479 0.00069 0.00000 -0.00515 -0.00544 1.73935 A23 1.63588 -0.00161 0.00000 -0.03179 -0.03371 1.60217 A24 2.03285 -0.00187 0.00000 -0.03476 -0.03431 1.99854 A25 1.69926 0.00070 0.00000 0.01942 0.02027 1.71953 A26 2.09380 -0.00019 0.00000 -0.00572 -0.00638 2.08741 A27 2.03120 0.00047 0.00000 0.03603 0.03610 2.06729 A28 1.69363 -0.00013 0.00000 0.00181 0.00195 1.69558 A29 1.68711 -0.00085 0.00000 -0.07108 -0.07193 1.61518 A30 2.08104 -0.00017 0.00000 -0.00999 -0.01075 2.07030 A31 1.92657 0.00010 0.00000 -0.00250 -0.00257 1.92400 A32 1.88546 0.00020 0.00000 0.00929 0.00976 1.89522 A33 1.94168 -0.00031 0.00000 -0.01265 -0.01331 1.92837 A34 1.85924 0.00015 0.00000 0.00210 0.00199 1.86123 A35 1.94806 -0.00040 0.00000 0.00611 0.00621 1.95427 A36 1.89970 0.00030 0.00000 -0.00148 -0.00119 1.89850 A37 1.94113 -0.00081 0.00000 -0.01377 -0.01417 1.92696 A38 1.96222 0.00009 0.00000 -0.00336 -0.00294 1.95928 A39 1.85805 -0.00026 0.00000 0.00250 0.00236 1.86041 A40 1.94109 0.00069 0.00000 0.00396 0.00355 1.94464 A41 1.88225 0.00023 0.00000 0.01024 0.01079 1.89304 A42 1.87408 0.00005 0.00000 0.00166 0.00156 1.87564 A43 2.29242 -0.00094 0.00000 -0.01475 -0.01468 2.27775 A44 1.87671 -0.00386 0.00000 -0.02211 -0.02249 1.85423 A45 2.11303 0.00489 0.00000 0.03776 0.03786 2.15090 A46 2.29366 0.00034 0.00000 0.01476 0.01497 2.30863 A47 1.82985 0.00752 0.00000 0.03875 0.03835 1.86819 A48 2.15945 -0.00787 0.00000 -0.05352 -0.05333 2.10612 A49 1.93593 -0.00268 0.00000 -0.00300 -0.00274 1.93319 D1 0.07671 -0.00062 0.00000 0.00378 0.00358 0.08030 D2 2.98161 -0.00067 0.00000 0.01899 0.01849 3.00010 D3 -2.78410 -0.00067 0.00000 0.01849 0.01845 -2.76565 D4 0.12080 -0.00072 0.00000 0.03371 0.03335 0.15415 D5 -1.72037 -0.00112 0.00000 0.00796 0.00752 -1.71286 D6 0.11264 -0.00024 0.00000 0.02301 0.02277 0.13540 D7 2.85074 0.00010 0.00000 0.01612 0.01609 2.86683 D8 1.14118 -0.00121 0.00000 -0.00690 -0.00754 1.13363 D9 2.97418 -0.00033 0.00000 0.00815 0.00771 2.98189 D10 -0.57090 0.00000 0.00000 0.00126 0.00103 -0.56987 D11 -1.13403 -0.00014 0.00000 0.01778 0.01855 -1.11548 D12 -2.92365 -0.00037 0.00000 0.00510 0.00544 -2.91821 D13 0.63269 -0.00062 0.00000 -0.04462 -0.04479 0.58790 D14 1.76603 -0.00003 0.00000 0.03489 0.03525 1.80128 D15 -0.02359 -0.00026 0.00000 0.02221 0.02214 -0.00145 D16 -2.75043 -0.00052 0.00000 -0.02751 -0.02809 -2.77851 D17 0.09051 0.00080 0.00000 0.07873 0.07841 0.16892 D18 -1.62094 0.00049 0.00000 0.07922 0.07830 -1.54264 D19 2.77799 0.00037 0.00000 0.03472 0.03395 2.81194 D20 2.00336 -0.00072 0.00000 0.05871 0.05832 2.06168 D21 0.29191 -0.00103 0.00000 0.05920 0.05821 0.35012 D22 -1.59234 -0.00116 0.00000 0.01470 0.01386 -1.57848 D23 -2.64024 0.00078 0.00000 0.05376 0.05408 -2.58616 D24 1.93150 0.00047 0.00000 0.05425 0.05397 1.98547 D25 0.04725 0.00034 0.00000 0.00975 0.00962 0.05686 D26 3.03781 -0.00082 0.00000 -0.12566 -0.12637 2.91144 D27 -1.12374 -0.00088 0.00000 -0.12680 -0.12782 -1.25156 D28 0.98209 -0.00126 0.00000 -0.15182 -0.15215 0.82994 D29 0.73028 0.00076 0.00000 -0.05682 -0.05611 0.67418 D30 2.85192 0.00070 0.00000 -0.05797 -0.05756 2.79436 D31 -1.32544 0.00032 0.00000 -0.08299 -0.08189 -1.40733 D32 -1.17774 0.00235 0.00000 -0.04068 -0.03982 -1.21756 D33 0.94389 0.00229 0.00000 -0.04183 -0.04127 0.90262 D34 3.04973 0.00191 0.00000 -0.06685 -0.06561 2.98412 D35 0.29841 0.00031 0.00000 0.02674 0.02719 0.32560 D36 -2.86583 0.00009 0.00000 0.02503 0.02562 -2.84021 D37 3.07492 -0.00065 0.00000 0.01068 0.01068 3.08561 D38 -0.08932 -0.00087 0.00000 0.00897 0.00911 -0.08020 D39 -1.30282 -0.00150 0.00000 -0.04078 -0.04184 -1.34465 D40 1.81613 -0.00172 0.00000 -0.04249 -0.04340 1.77272 D41 -1.24039 -0.00017 0.00000 -0.06743 -0.06871 -1.30910 D42 2.93337 0.00003 0.00000 -0.07386 -0.07490 2.85847 D43 0.87889 0.00221 0.00000 -0.02985 -0.03165 0.84724 D44 2.83076 -0.00056 0.00000 -0.08763 -0.08799 2.74277 D45 0.72134 -0.00037 0.00000 -0.09406 -0.09418 0.62716 D46 -1.33314 0.00182 0.00000 -0.05005 -0.05093 -1.38407 D47 0.70739 0.00155 0.00000 -0.04102 -0.04147 0.66591 D48 -1.40204 0.00175 0.00000 -0.04746 -0.04766 -1.44970 D49 2.82667 0.00393 0.00000 -0.00345 -0.00441 2.82226 D50 3.10574 0.00218 0.00000 -0.00469 -0.00512 3.10062 D51 0.01343 -0.00021 0.00000 -0.02744 -0.02750 -0.01408 D52 -0.46404 0.00235 0.00000 -0.02678 -0.02683 -0.49086 D53 2.72684 -0.00004 0.00000 -0.04953 -0.04921 2.67763 D54 1.20210 -0.00056 0.00000 -0.04892 -0.04918 1.15292 D55 -1.89021 -0.00295 0.00000 -0.07167 -0.07156 -1.96177 D56 2.40919 -0.00028 0.00000 -0.02570 -0.02585 2.38334 D57 -1.84751 0.00007 0.00000 -0.01922 -0.01926 -1.86676 D58 0.23656 0.00038 0.00000 -0.02269 -0.02254 0.21402 D59 0.67256 -0.00008 0.00000 -0.05458 -0.05424 0.61832 D60 2.69904 0.00028 0.00000 -0.04810 -0.04764 2.65140 D61 -1.50007 0.00058 0.00000 -0.05157 -0.05093 -1.55100 D62 -1.12648 0.00033 0.00000 -0.02567 -0.02609 -1.15257 D63 0.90000 0.00069 0.00000 -0.01919 -0.01950 0.88051 D64 2.98408 0.00100 0.00000 -0.02266 -0.02278 2.96129 D65 -0.90753 0.00124 0.00000 0.02017 0.02031 -0.88723 D66 -3.09731 0.00088 0.00000 0.02830 0.02877 -3.06854 D67 1.13841 0.00093 0.00000 0.02658 0.02704 1.16545 D68 0.86658 0.00169 0.00000 0.01255 0.01097 0.87755 D69 -1.32319 0.00134 0.00000 0.02067 0.01944 -1.30376 D70 2.91252 0.00139 0.00000 0.01896 0.01770 2.93022 D71 2.64564 0.00099 0.00000 -0.03011 -0.03036 2.61528 D72 0.45586 0.00063 0.00000 -0.02199 -0.02189 0.43397 D73 -1.59161 0.00068 0.00000 -0.02371 -0.02363 -1.61524 D74 0.44833 -0.00106 0.00000 0.00524 0.00465 0.45298 D75 2.64983 -0.00103 0.00000 -0.00669 -0.00724 2.64259 D76 -1.58283 -0.00044 0.00000 0.00375 0.00333 -1.57949 D77 -1.71213 -0.00067 0.00000 0.01334 0.01325 -1.69889 D78 0.48937 -0.00064 0.00000 0.00142 0.00136 0.49073 D79 2.53990 -0.00005 0.00000 0.01185 0.01193 2.55183 D80 2.52390 -0.00081 0.00000 0.00809 0.00788 2.53178 D81 -1.55778 -0.00078 0.00000 -0.00384 -0.00401 -1.56179 D82 0.49274 -0.00019 0.00000 0.00660 0.00656 0.49931 D83 -0.07304 0.00001 0.00000 0.03565 0.03520 -0.03783 D84 3.11174 -0.00192 0.00000 0.01726 0.01647 3.12821 D85 0.09882 0.00072 0.00000 -0.02576 -0.02659 0.07223 D86 -3.06319 0.00064 0.00000 -0.02630 -0.02700 -3.09019 Item Value Threshold Converged? Maximum Force 0.023547 0.000450 NO RMS Force 0.002774 0.000300 NO Maximum Displacement 0.205568 0.001800 NO RMS Displacement 0.060826 0.001200 NO Predicted change in Energy=-5.067971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737695 0.693318 1.607945 2 1 0 -1.122857 0.805526 2.478736 3 6 0 -3.124350 0.793962 1.718203 4 1 0 -3.565863 1.056513 2.659913 5 6 0 -3.046558 2.807440 -0.326717 6 1 0 -3.450309 2.656220 -1.302419 7 6 0 -1.704818 2.828378 -0.036186 8 1 0 -0.894255 2.843960 -0.730341 9 6 0 -1.176578 0.805857 0.358417 10 1 0 -0.107700 0.879416 0.276356 11 6 0 -3.858311 0.813736 0.565161 12 1 0 -4.892179 1.094529 0.600394 13 6 0 -1.876790 0.325485 -0.908459 14 1 0 -1.766658 1.057711 -1.697593 15 1 0 -1.386164 -0.578990 -1.253098 16 6 0 -3.365905 0.005656 -0.617488 17 1 0 -3.979570 0.149622 -1.495810 18 1 0 -3.443939 -1.038983 -0.333191 19 6 0 -1.534453 3.518296 1.305088 20 6 0 -3.763077 3.536802 0.750838 21 8 0 -0.554782 3.720735 1.952334 22 8 0 -4.915425 3.818235 0.903106 23 8 0 -2.807933 3.882808 1.718499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071865 0.000000 3 C 1.394667 2.141148 0.000000 4 H 2.140268 2.462539 1.072699 0.000000 5 C 3.150484 3.947005 2.870861 3.500768 0.000000 6 H 3.905925 4.810326 3.563484 4.274633 1.066714 7 C 2.694945 3.279549 3.038388 3.724505 1.372994 8 H 3.286979 3.808629 3.895021 4.671860 2.190126 9 C 1.374350 2.121000 2.375495 3.326920 2.823573 10 H 2.112971 2.426208 3.344608 4.203760 3.566210 11 C 2.366201 3.338344 1.366966 2.128955 2.330074 12 H 3.335701 4.221313 2.113069 2.449934 2.683266 13 C 2.546947 3.503134 2.945375 4.015053 2.804796 14 H 3.325688 4.233179 3.685181 4.714340 2.564956 15 H 3.150858 3.989085 3.706065 4.768397 3.883683 16 C 2.841918 3.906106 2.476940 3.447556 2.834877 17 H 3.867157 4.938424 3.387692 4.273598 3.049801 18 H 3.111293 4.086143 2.769484 3.655768 3.866900 19 C 2.848426 2.984290 3.181263 3.467355 2.335501 20 C 3.594747 4.173279 2.977741 3.136127 1.485426 21 O 3.268508 3.016332 3.901730 4.082323 3.498160 22 O 4.512191 5.093387 3.608125 3.540451 2.454961 23 O 3.366077 3.589862 3.105011 3.073867 2.322987 6 7 8 9 10 6 H 0.000000 7 C 2.163267 0.000000 8 H 2.626011 1.067290 0.000000 9 C 3.369284 2.127285 2.327867 0.000000 10 H 4.101536 2.539079 2.343403 1.074544 0.000000 11 C 2.655008 3.009640 3.819131 2.689702 3.762287 12 H 2.852817 3.683848 4.562320 3.734646 4.800262 13 C 2.839629 2.656109 2.709210 1.525132 2.200069 14 H 2.355011 2.428861 2.210735 2.153788 2.584648 15 H 3.837930 3.632158 3.497404 2.135112 2.469949 16 C 2.738932 3.326393 3.765337 2.527027 3.489744 17 H 2.569154 3.805356 4.167081 3.424261 4.320248 18 H 3.820205 4.250792 4.662173 3.003778 3.896446 19 C 3.348548 1.517902 2.237757 2.895098 3.171372 20 C 2.255906 2.314670 3.302129 3.781803 4.544074 21 O 4.484494 2.464365 2.842661 3.379899 3.328946 22 O 2.891572 3.488564 4.448277 4.832193 5.669540 23 O 3.323118 2.325426 3.276918 3.738820 4.288519 11 12 13 14 15 11 C 0.000000 12 H 1.071900 0.000000 13 C 2.517215 3.458416 0.000000 14 H 3.091050 3.879560 1.082135 0.000000 15 H 3.370053 4.304444 1.085156 1.738143 0.000000 16 C 1.514634 2.235709 1.550619 2.197963 2.159904 17 H 2.168722 2.473818 2.190340 2.400483 2.704725 18 H 2.100311 2.742417 2.156075 3.011808 2.300491 19 C 3.641765 4.200663 3.900133 3.889023 4.832604 20 C 2.731050 2.694848 4.077242 4.015768 5.158024 21 O 4.613913 5.247639 4.632447 4.677853 5.427119 22 O 3.202922 2.740575 4.971355 4.929388 6.036595 23 O 3.442773 3.656329 4.519125 4.553583 5.546121 16 17 18 19 20 16 C 0.000000 17 H 1.081092 0.000000 18 H 1.085441 1.746815 0.000000 19 C 4.403313 5.017130 5.205659 0.000000 20 C 3.807762 4.070293 4.713255 2.296584 0.000000 21 O 5.320547 6.030897 6.018784 1.191497 3.430828 22 O 4.387366 4.482114 5.223626 3.417970 1.195950 23 O 4.560754 5.063714 5.370099 1.387634 1.402993 21 22 23 21 O 0.000000 22 O 4.486155 0.000000 23 O 2.271043 2.260654 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939632 -1.072133 -1.236790 2 1 0 0.511109 -1.837284 -1.853074 3 6 0 0.759981 0.270339 -1.569344 4 1 0 0.132171 0.534078 -2.398186 5 6 0 -0.275372 0.689556 1.075301 6 1 0 0.237144 1.266195 1.811977 7 6 0 -0.367448 -0.680296 1.087157 8 1 0 -0.081314 -1.339644 1.876141 9 6 0 1.348910 -1.374904 0.039791 10 1 0 1.347533 -2.402762 0.353080 11 6 0 1.175430 1.213333 -0.671145 12 1 0 0.871273 2.233586 -0.795820 13 6 0 2.269482 -0.467896 0.849674 14 1 0 1.913549 -0.386851 1.868380 15 1 0 3.251437 -0.927108 0.899195 16 6 0 2.400893 0.919113 0.168970 17 1 0 2.597349 1.697329 0.893223 18 1 0 3.244481 0.888607 -0.513387 19 6 0 -1.526452 -1.072053 0.188678 20 6 0 -1.394021 1.219769 0.254333 21 8 0 -1.937761 -2.147008 -0.119477 22 8 0 -1.748848 2.333534 0.001505 23 8 0 -2.064759 0.114084 -0.289688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2335288 0.8914046 0.6774253 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4520172886 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 0.021100 0.002229 -0.007440 Ang= 2.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601886108 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002649787 0.001670605 0.000624842 2 1 0.000581403 -0.000553693 -0.000417980 3 6 -0.001213052 0.000240275 0.000154877 4 1 -0.000255902 -0.000541774 -0.000740212 5 6 0.002417779 0.009756873 0.010056908 6 1 -0.005727697 0.000814491 0.004622891 7 6 0.001771014 0.007261711 0.011726829 8 1 -0.000962902 0.000162008 -0.000228862 9 6 0.010757025 0.000624970 -0.005929245 10 1 0.000450332 0.000159928 0.001970319 11 6 -0.005561846 0.004368968 -0.001214759 12 1 -0.001278441 -0.001967581 -0.000125267 13 6 -0.000704768 -0.009428957 0.001256237 14 1 -0.000380640 -0.003004993 -0.000644718 15 1 0.000046278 -0.000450284 0.001572307 16 6 0.004593945 0.001554850 -0.001308021 17 1 0.000047013 0.002081691 0.000434216 18 1 -0.000251816 -0.000249876 -0.000662427 19 6 -0.001725289 -0.005917761 -0.010067735 20 6 -0.008177849 0.000161524 -0.000216737 21 8 -0.002557796 0.001171482 -0.002108152 22 8 0.005906825 -0.001954678 -0.004614784 23 8 0.004876170 -0.005959780 -0.004140528 ------------------------------------------------------------------- Cartesian Forces: Max 0.011726829 RMS 0.004110735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014829940 RMS 0.002335167 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15974 -0.00649 0.00221 0.00803 0.01131 Eigenvalues --- 0.01220 0.01768 0.01819 0.02072 0.02324 Eigenvalues --- 0.02438 0.02778 0.03058 0.03319 0.03559 Eigenvalues --- 0.03869 0.04208 0.04531 0.04639 0.04816 Eigenvalues --- 0.04881 0.05158 0.05323 0.06296 0.06439 Eigenvalues --- 0.06996 0.07789 0.08128 0.08871 0.09043 Eigenvalues --- 0.10997 0.11402 0.12376 0.13198 0.13356 Eigenvalues --- 0.15212 0.17328 0.17656 0.19795 0.20660 Eigenvalues --- 0.21555 0.24846 0.25932 0.27777 0.28824 Eigenvalues --- 0.30470 0.37384 0.37708 0.37965 0.39442 Eigenvalues --- 0.39790 0.40019 0.40179 0.40482 0.40615 Eigenvalues --- 0.40661 0.40942 0.41217 0.44815 0.58522 Eigenvalues --- 0.60996 0.70128 0.83209 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R5 1 0.66889 0.52479 -0.16505 0.12741 -0.11164 R24 D23 A25 D16 D7 1 -0.11011 -0.10122 -0.10053 -0.09852 0.09422 RFO step: Lambda0=6.432357715D-05 Lambda=-8.15720017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10747732 RMS(Int)= 0.00440106 Iteration 2 RMS(Cart)= 0.00635155 RMS(Int)= 0.00140543 Iteration 3 RMS(Cart)= 0.00001454 RMS(Int)= 0.00140539 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00140539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02553 -0.00006 0.00000 0.00071 0.00071 2.02624 R2 2.63554 0.00239 0.00000 0.00545 0.00502 2.64056 R3 2.59715 0.00236 0.00000 -0.00580 -0.00576 2.59139 R4 2.02711 -0.00068 0.00000 -0.00122 -0.00122 2.02588 R5 2.58319 -0.00041 0.00000 0.00667 0.00616 2.58935 R6 2.01580 -0.00218 0.00000 0.00005 0.00005 2.01585 R7 2.59458 0.00206 0.00000 -0.00100 -0.00226 2.59233 R8 4.40320 -0.00029 0.00000 -0.11990 -0.12029 4.28291 R9 2.80705 -0.00898 0.00000 0.00414 0.00443 2.81148 R10 2.01689 -0.00058 0.00000 -0.00338 -0.00338 2.01351 R11 4.01999 0.00526 0.00000 0.15196 0.15154 4.17152 R12 2.86842 -0.01483 0.00000 -0.03282 -0.03332 2.83510 R13 2.03059 0.00031 0.00000 -0.00090 -0.00090 2.02970 R14 2.88208 0.00255 0.00000 -0.00781 -0.00795 2.87413 R15 2.02560 0.00071 0.00000 0.00145 0.00145 2.02704 R16 2.86224 0.00341 0.00000 0.00262 0.00390 2.86615 R17 2.04494 -0.00160 0.00000 -0.00090 -0.00090 2.04404 R18 2.05065 -0.00010 0.00000 -0.00004 -0.00004 2.05060 R19 2.93025 -0.00038 0.00000 0.00036 0.00204 2.93229 R20 2.04297 -0.00010 0.00000 0.00058 0.00058 2.04355 R21 2.05119 0.00009 0.00000 -0.00029 -0.00029 2.05089 R22 2.25160 -0.00305 0.00000 0.00043 0.00043 2.25204 R23 2.62225 -0.00266 0.00000 0.01053 0.01054 2.63279 R24 2.26002 -0.00674 0.00000 -0.00286 -0.00286 2.25716 R25 2.65127 -0.00132 0.00000 -0.01057 -0.01005 2.64123 A1 2.09271 -0.00031 0.00000 -0.00495 -0.00527 2.08743 A2 2.08962 -0.00115 0.00000 -0.00141 -0.00125 2.08837 A3 2.06224 0.00173 0.00000 0.01180 0.01147 2.07371 A4 2.09012 0.00025 0.00000 -0.00377 -0.00380 2.08632 A5 2.05805 0.00089 0.00000 0.00309 0.00267 2.06072 A6 2.11293 -0.00116 0.00000 -0.00215 -0.00201 2.11092 A7 2.17195 0.00050 0.00000 0.03594 0.03666 2.20861 A8 1.66790 -0.00081 0.00000 -0.05987 -0.05904 1.60886 A9 2.15383 -0.00331 0.00000 -0.04173 -0.04142 2.11240 A10 1.84679 0.00048 0.00000 0.04899 0.04320 1.88999 A11 1.88641 0.00326 0.00000 -0.00094 -0.00177 1.88464 A12 1.54521 -0.00110 0.00000 0.02936 0.03287 1.57808 A13 2.22027 -0.00003 0.00000 -0.00503 -0.00653 2.21374 A14 1.84151 0.00121 0.00000 0.00721 0.00123 1.84273 A15 1.87926 -0.00097 0.00000 0.00525 0.00627 1.88553 A16 1.51671 -0.00012 0.00000 0.01374 0.01766 1.53436 A17 2.07468 0.00066 0.00000 0.02459 0.02394 2.09863 A18 1.81353 -0.00031 0.00000 -0.07770 -0.07604 1.73749 A19 1.71643 -0.00509 0.00000 -0.00318 -0.00385 1.71258 A20 2.07278 0.00114 0.00000 0.00480 0.00405 2.07683 A21 2.14359 -0.00306 0.00000 -0.01106 -0.01134 2.13225 A22 1.73935 0.00165 0.00000 -0.00899 -0.00674 1.73261 A23 1.60217 0.00484 0.00000 -0.00688 -0.00910 1.59307 A24 1.99854 0.00146 0.00000 0.01355 0.01468 2.01322 A25 1.71953 -0.00264 0.00000 -0.00557 -0.00575 1.71379 A26 2.08741 0.00080 0.00000 0.00290 0.00215 2.08956 A27 2.06729 -0.00291 0.00000 -0.01285 -0.01334 2.05396 A28 1.69558 -0.00020 0.00000 -0.00315 -0.00111 1.69447 A29 1.61518 0.00393 0.00000 0.05882 0.05687 1.67205 A30 2.07030 0.00174 0.00000 -0.00800 -0.00801 2.06228 A31 1.92400 0.00065 0.00000 0.00249 0.00269 1.92668 A32 1.89522 -0.00028 0.00000 -0.00601 -0.00532 1.88990 A33 1.92837 0.00056 0.00000 0.01034 0.00894 1.93731 A34 1.86123 -0.00008 0.00000 -0.00102 -0.00125 1.85998 A35 1.95427 -0.00258 0.00000 -0.00502 -0.00515 1.94912 A36 1.89850 0.00179 0.00000 -0.00140 -0.00045 1.89805 A37 1.92696 0.00267 0.00000 0.01983 0.01865 1.94561 A38 1.95928 -0.00079 0.00000 -0.00215 -0.00155 1.95773 A39 1.86041 -0.00124 0.00000 -0.00922 -0.00918 1.85123 A40 1.94464 -0.00067 0.00000 0.00086 0.00042 1.94507 A41 1.89304 -0.00084 0.00000 -0.00737 -0.00624 1.88679 A42 1.87564 0.00076 0.00000 -0.00345 -0.00367 1.87197 A43 2.27775 0.00040 0.00000 0.00742 0.00820 2.28594 A44 1.85423 0.00023 0.00000 0.00119 -0.00031 1.85392 A45 2.15090 -0.00063 0.00000 -0.00861 -0.00790 2.14299 A46 2.30863 -0.00141 0.00000 -0.00741 -0.00726 2.30137 A47 1.86819 -0.00522 0.00000 -0.00628 -0.00661 1.86158 A48 2.10612 0.00663 0.00000 0.01394 0.01405 2.12017 A49 1.93319 0.00267 0.00000 -0.00079 -0.00113 1.93206 D1 0.08030 -0.00047 0.00000 -0.01863 -0.01888 0.06142 D2 3.00010 -0.00073 0.00000 -0.03291 -0.03417 2.96593 D3 -2.76565 -0.00125 0.00000 -0.03870 -0.03784 -2.80350 D4 0.15415 -0.00151 0.00000 -0.05298 -0.05314 0.10102 D5 -1.71286 0.00006 0.00000 -0.03025 -0.03243 -1.74529 D6 0.13540 -0.00076 0.00000 -0.04134 -0.04153 0.09387 D7 2.86683 -0.00168 0.00000 -0.01719 -0.01635 2.85048 D8 1.13363 0.00098 0.00000 -0.01084 -0.01416 1.11947 D9 2.98189 0.00016 0.00000 -0.02193 -0.02325 2.95864 D10 -0.56987 -0.00076 0.00000 0.00222 0.00193 -0.56794 D11 -1.11548 -0.00157 0.00000 -0.03209 -0.02924 -1.14472 D12 -2.91821 0.00007 0.00000 -0.02575 -0.02497 -2.94319 D13 0.58790 0.00083 0.00000 0.03005 0.03021 0.61811 D14 1.80128 -0.00164 0.00000 -0.04677 -0.04498 1.75630 D15 -0.00145 0.00000 0.00000 -0.04043 -0.04072 -0.04217 D16 -2.77851 0.00076 0.00000 0.01537 0.01446 -2.76405 D17 0.16892 0.00079 0.00000 -0.11828 -0.11858 0.05034 D18 -1.54264 -0.00001 0.00000 -0.14021 -0.14018 -1.68281 D19 2.81194 0.00021 0.00000 -0.05788 -0.05776 2.75418 D20 2.06168 0.00037 0.00000 -0.13844 -0.14127 1.92041 D21 0.35012 -0.00043 0.00000 -0.16037 -0.16286 0.18726 D22 -1.57848 -0.00021 0.00000 -0.07804 -0.08045 -1.65893 D23 -2.58616 0.00032 0.00000 -0.08965 -0.09023 -2.67639 D24 1.98547 -0.00047 0.00000 -0.11157 -0.11183 1.87364 D25 0.05686 -0.00026 0.00000 -0.02925 -0.02941 0.02745 D26 2.91144 0.00229 0.00000 0.17605 0.17585 3.08730 D27 -1.25156 0.00245 0.00000 0.17693 0.17645 -1.07511 D28 0.82994 0.00485 0.00000 0.17835 0.17858 1.00852 D29 0.67418 0.00193 0.00000 0.14585 0.14762 0.82180 D30 2.79436 0.00209 0.00000 0.14673 0.14822 2.94258 D31 -1.40733 0.00449 0.00000 0.14815 0.15035 -1.25698 D32 -1.21756 -0.00117 0.00000 0.13502 0.13485 -1.08271 D33 0.90262 -0.00102 0.00000 0.13591 0.13545 1.03807 D34 2.98412 0.00138 0.00000 0.13732 0.13758 3.12170 D35 0.32560 -0.00165 0.00000 -0.01258 -0.01250 0.31311 D36 -2.84021 -0.00152 0.00000 -0.00011 -0.00078 -2.84099 D37 3.08561 -0.00018 0.00000 -0.01988 -0.01844 3.06716 D38 -0.08020 -0.00005 0.00000 -0.00741 -0.00673 -0.08693 D39 -1.34465 0.00018 0.00000 0.04147 0.03816 -1.30649 D40 1.77272 0.00032 0.00000 0.05393 0.04987 1.82260 D41 -1.30910 0.00161 0.00000 0.16163 0.15992 -1.14918 D42 2.85847 0.00143 0.00000 0.15997 0.15858 3.01705 D43 0.84724 -0.00124 0.00000 0.14857 0.14615 0.99339 D44 2.74277 0.00151 0.00000 0.16159 0.16099 2.90376 D45 0.62716 0.00132 0.00000 0.15993 0.15965 0.78681 D46 -1.38407 -0.00134 0.00000 0.14853 0.14722 -1.23685 D47 0.66591 0.00088 0.00000 0.13856 0.13773 0.80365 D48 -1.44970 0.00070 0.00000 0.13691 0.13639 -1.31331 D49 2.82226 -0.00197 0.00000 0.12550 0.12396 2.94622 D50 3.10062 0.00111 0.00000 0.05627 0.05488 -3.12769 D51 -0.01408 0.00092 0.00000 0.05645 0.05566 0.04158 D52 -0.49086 0.00040 0.00000 0.10145 0.10119 -0.38967 D53 2.67763 0.00022 0.00000 0.10163 0.10196 2.77959 D54 1.15292 0.00027 0.00000 0.08037 0.08356 1.23649 D55 -1.96177 0.00009 0.00000 0.08055 0.08434 -1.87743 D56 2.38334 0.00004 0.00000 0.06540 0.06452 2.44786 D57 -1.86676 0.00014 0.00000 0.06209 0.06143 -1.80534 D58 0.21402 0.00248 0.00000 0.06281 0.06288 0.27691 D59 0.61832 0.00343 0.00000 0.07554 0.07675 0.69508 D60 2.65140 0.00353 0.00000 0.07223 0.07366 2.72506 D61 -1.55100 0.00587 0.00000 0.07295 0.07512 -1.47588 D62 -1.15257 -0.00086 0.00000 0.08704 0.08684 -1.06573 D63 0.88051 -0.00076 0.00000 0.08372 0.08375 0.96426 D64 2.96129 0.00159 0.00000 0.08445 0.08521 3.04650 D65 -0.88723 0.00075 0.00000 0.03856 0.03838 -0.84885 D66 -3.06854 0.00018 0.00000 0.02396 0.02459 -3.04395 D67 1.16545 0.00046 0.00000 0.03499 0.03544 1.20088 D68 0.87755 -0.00052 0.00000 0.06321 0.06115 0.93870 D69 -1.30376 -0.00109 0.00000 0.04860 0.04736 -1.25640 D70 2.93022 -0.00082 0.00000 0.05964 0.05821 2.98843 D71 2.61528 0.00169 0.00000 0.09149 0.09050 2.70578 D72 0.43397 0.00112 0.00000 0.07688 0.07671 0.51068 D73 -1.61524 0.00139 0.00000 0.08792 0.08756 -1.52767 D74 0.45298 -0.00190 0.00000 -0.07085 -0.07151 0.38146 D75 2.64259 -0.00143 0.00000 -0.05821 -0.05905 2.58354 D76 -1.57949 -0.00142 0.00000 -0.06652 -0.06715 -1.64665 D77 -1.69889 -0.00132 0.00000 -0.07802 -0.07782 -1.77671 D78 0.49073 -0.00085 0.00000 -0.06537 -0.06536 0.42537 D79 2.55183 -0.00083 0.00000 -0.07369 -0.07346 2.47836 D80 2.53178 -0.00081 0.00000 -0.07289 -0.07296 2.45882 D81 -1.56179 -0.00034 0.00000 -0.06025 -0.06050 -1.62229 D82 0.49931 -0.00033 0.00000 -0.06856 -0.06860 0.43071 D83 -0.03783 -0.00103 0.00000 -0.06248 -0.06129 -0.09912 D84 3.12821 -0.00122 0.00000 -0.06261 -0.06089 3.06732 D85 0.07223 0.00069 0.00000 0.04533 0.04377 0.11601 D86 -3.09019 0.00070 0.00000 0.05574 0.05369 -3.03650 Item Value Threshold Converged? Maximum Force 0.014830 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.488244 0.001800 NO RMS Displacement 0.107057 0.001200 NO Predicted change in Energy=-7.245091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799344 0.717251 1.626857 2 1 0 -1.233025 0.850687 2.527509 3 6 0 -3.193762 0.796185 1.670237 4 1 0 -3.680577 1.045436 2.592290 5 6 0 -3.117271 2.832994 -0.264920 6 1 0 -3.645178 2.734875 -1.186669 7 6 0 -1.755445 2.865406 -0.103009 8 1 0 -1.019761 2.840602 -0.873365 9 6 0 -1.170159 0.799989 0.411228 10 1 0 -0.102180 0.910975 0.384262 11 6 0 -3.874834 0.831700 0.481792 12 1 0 -4.919600 1.074647 0.474602 13 6 0 -1.801864 0.266909 -0.865479 14 1 0 -1.608958 0.939183 -1.690596 15 1 0 -1.323106 -0.674427 -1.114857 16 6 0 -3.321218 0.017948 -0.672198 17 1 0 -3.869095 0.185332 -1.589390 18 1 0 -3.460366 -1.023266 -0.399516 19 6 0 -1.459015 3.540734 1.203464 20 6 0 -3.735139 3.515262 0.903933 21 8 0 -0.422796 3.794075 1.734764 22 8 0 -4.870015 3.784341 1.161474 23 8 0 -2.693461 3.829395 1.781274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072239 0.000000 3 C 1.397324 2.140649 0.000000 4 H 2.139814 2.456142 1.072052 0.000000 5 C 3.129236 3.908655 2.810564 3.417064 0.000000 6 H 3.923498 4.812875 3.481983 4.139563 1.066740 7 C 2.758430 3.354346 3.081369 3.779293 1.371800 8 H 3.371570 3.946035 3.921203 4.723699 2.183990 9 C 1.371303 2.117821 2.383294 3.334588 2.895087 10 H 2.112330 2.424037 3.350342 4.206946 3.634057 11 C 2.373169 3.341328 1.370227 2.130169 2.266419 12 H 3.345358 4.225567 2.117924 2.453698 2.624322 13 C 2.532696 3.489519 2.940641 4.011462 2.945463 14 H 3.330314 4.235749 3.718501 4.758781 2.809640 15 H 3.111360 3.949800 3.663169 4.717895 4.030312 16 C 2.844429 3.910516 2.471619 3.441185 2.851658 17 H 3.861483 4.933602 3.384433 4.273379 3.054435 18 H 3.145565 4.127981 2.768638 3.644026 3.873831 19 C 2.875264 3.006745 3.280209 3.618105 2.325266 20 C 3.478331 3.999566 2.876402 2.992251 1.487773 21 O 3.372444 3.154115 4.082862 4.347816 3.490359 22 O 4.364934 4.868272 3.463775 3.311132 2.451892 23 O 3.241718 3.400358 3.076198 3.063099 2.315025 6 7 8 9 10 6 H 0.000000 7 C 2.182303 0.000000 8 H 2.646158 1.065503 0.000000 9 C 3.524596 2.207476 2.415968 0.000000 10 H 4.283371 2.605863 2.479323 1.074069 0.000000 11 C 2.541373 2.994956 3.744807 2.705782 3.774747 12 H 2.672140 3.681349 4.488247 3.760022 4.821046 13 C 3.097067 2.708450 2.689915 1.520923 2.205810 14 H 2.761276 2.500446 2.151840 2.151647 2.564412 15 H 4.125593 3.706909 3.536349 2.127494 2.500303 16 C 2.784120 3.299036 3.647540 2.532283 3.503685 17 H 2.590848 3.722854 3.960032 3.415338 4.314106 18 H 3.844137 4.256342 4.594623 3.037534 3.953860 19 C 3.337881 1.500270 2.235252 2.867535 3.070460 20 C 2.233319 2.314180 3.314700 3.767571 4.500084 21 O 4.476653 2.452711 2.840391 3.357804 3.199831 22 O 2.848750 3.484810 4.455971 4.812293 5.620725 23 O 3.303396 2.315096 3.290303 3.657154 4.145305 11 12 13 14 15 11 C 0.000000 12 H 1.072665 0.000000 13 C 2.536007 3.488343 0.000000 14 H 3.140862 3.958128 1.081657 0.000000 15 H 3.365862 4.303535 1.085132 1.736929 0.000000 16 C 1.516699 2.233067 1.551701 2.194912 2.160505 17 H 2.169705 2.480828 2.191836 2.384691 2.728814 18 H 2.095087 2.700868 2.152278 2.990953 2.280632 19 C 3.700791 4.311435 3.887930 3.894372 4.812552 20 C 2.720151 2.746611 4.173747 4.229469 5.238980 21 O 4.718280 5.404123 4.593908 4.614161 5.375724 22 O 3.189112 2.795834 5.088655 5.183022 6.135377 23 O 3.474258 3.775146 4.526759 4.645789 5.527193 16 17 18 19 20 16 C 0.000000 17 H 1.081401 0.000000 18 H 1.085286 1.744583 0.000000 19 C 4.404081 4.986707 5.234983 0.000000 20 C 3.858332 4.162096 4.729981 2.295889 0.000000 21 O 5.334178 5.995832 6.081838 1.191726 3.426315 22 O 4.466188 4.639177 5.247560 3.419946 1.194435 23 O 4.576105 5.101244 5.375157 1.393214 1.397677 21 22 23 21 O 0.000000 22 O 4.484029 0.000000 23 O 2.271416 2.263531 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882301 -0.876381 -1.359661 2 1 0 0.400703 -1.514226 -2.074444 3 6 0 0.782193 0.510797 -1.494681 4 1 0 0.178168 0.923292 -2.278453 5 6 0 -0.298930 0.663349 1.095140 6 1 0 0.159165 1.265831 1.846870 7 6 0 -0.383835 -0.705784 1.085075 8 1 0 -0.044543 -1.372472 1.843827 9 6 0 1.302252 -1.395257 -0.161796 10 1 0 1.219565 -2.453073 0.004976 11 6 0 1.224612 1.292896 -0.460221 12 1 0 0.997494 2.341203 -0.451197 13 6 0 2.300828 -0.671792 0.728514 14 1 0 2.020517 -0.772268 1.768376 15 1 0 3.266229 -1.155291 0.620152 16 6 0 2.439204 0.816959 0.313489 17 1 0 2.652432 1.446924 1.166194 18 1 0 3.280528 0.900596 -0.366969 19 6 0 -1.527053 -1.093678 0.194346 20 6 0 -1.399723 1.198024 0.249065 21 8 0 -1.965669 -2.163883 -0.092861 22 8 0 -1.758334 2.313945 0.019294 23 8 0 -2.033666 0.094274 -0.328301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375175 0.8885653 0.6719724 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7346486815 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999315 -0.036605 -0.000498 0.005501 Ang= -4.24 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.607096353 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001338329 0.001266826 0.000473573 2 1 0.000281419 -0.000305649 -0.000177908 3 6 -0.000255056 0.001721526 -0.001396122 4 1 -0.000392361 -0.000289754 -0.000237980 5 6 0.000793298 0.006405523 0.006315947 6 1 -0.000765470 -0.001003261 0.001891715 7 6 -0.001972180 0.004360500 0.006759795 8 1 0.000397394 -0.000027910 0.001039797 9 6 0.006138976 0.000247853 -0.003164456 10 1 0.000343882 0.000747436 0.001116046 11 6 -0.002102262 -0.000602953 0.001561116 12 1 -0.000563756 -0.000903646 0.000182144 13 6 -0.000998189 -0.003692112 0.000258471 14 1 -0.000376786 -0.001663802 -0.000692335 15 1 -0.000222111 -0.000273969 0.001202581 16 6 0.002087211 0.000165775 -0.000937297 17 1 0.000337861 0.002157422 0.000297575 18 1 -0.000925496 -0.000195396 -0.000922004 19 6 -0.001385586 -0.005291991 -0.004920532 20 6 -0.003949768 0.001700249 0.000512857 21 8 -0.002080976 0.000903480 -0.001473335 22 8 0.003708592 -0.001966861 -0.003578068 23 8 0.003239692 -0.003459284 -0.004111580 ------------------------------------------------------------------- Cartesian Forces: Max 0.006759795 RMS 0.002423466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009498608 RMS 0.001344939 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15974 -0.00094 0.00432 0.00810 0.01185 Eigenvalues --- 0.01263 0.01748 0.01817 0.02065 0.02309 Eigenvalues --- 0.02391 0.02782 0.03142 0.03218 0.03626 Eigenvalues --- 0.03878 0.04180 0.04500 0.04647 0.04820 Eigenvalues --- 0.04938 0.05194 0.05306 0.06286 0.06400 Eigenvalues --- 0.07015 0.07814 0.08137 0.08900 0.09031 Eigenvalues --- 0.11010 0.11406 0.12438 0.13157 0.13438 Eigenvalues --- 0.15383 0.17286 0.17945 0.20605 0.20762 Eigenvalues --- 0.21761 0.25111 0.26118 0.27956 0.28947 Eigenvalues --- 0.30767 0.37613 0.37810 0.37984 0.39531 Eigenvalues --- 0.39790 0.40024 0.40180 0.40490 0.40629 Eigenvalues --- 0.40665 0.40950 0.41317 0.44894 0.58673 Eigenvalues --- 0.61159 0.70218 0.83449 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.67061 0.52502 -0.16464 0.12750 -0.10981 R5 D23 D16 A25 R3 1 -0.10793 -0.10224 -0.09859 -0.09843 -0.09667 RFO step: Lambda0=2.677971656D-05 Lambda=-5.37575704D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07104336 RMS(Int)= 0.00673364 Iteration 2 RMS(Cart)= 0.00629191 RMS(Int)= 0.00154433 Iteration 3 RMS(Cart)= 0.00005539 RMS(Int)= 0.00154331 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02624 -0.00004 0.00000 -0.00166 -0.00166 2.02458 R2 2.64056 0.00122 0.00000 0.00834 0.00723 2.64779 R3 2.59139 0.00139 0.00000 0.01644 0.01591 2.60730 R4 2.02588 -0.00009 0.00000 0.00355 0.00355 2.02944 R5 2.58935 -0.00132 0.00000 -0.01629 -0.01687 2.57248 R6 2.01585 -0.00116 0.00000 -0.00609 -0.00609 2.00976 R7 2.59233 -0.00080 0.00000 -0.02490 -0.02588 2.56644 R8 4.28291 0.00034 0.00000 0.00481 0.00463 4.28754 R9 2.81148 -0.00612 0.00000 -0.05414 -0.05472 2.75677 R10 2.01351 -0.00048 0.00000 -0.00155 -0.00155 2.01195 R11 4.17152 0.00122 0.00000 -0.05948 -0.05909 4.11243 R12 2.83510 -0.00950 0.00000 -0.04722 -0.04757 2.78753 R13 2.02970 0.00039 0.00000 0.00170 0.00170 2.03139 R14 2.87413 0.00195 0.00000 0.01527 0.01535 2.88947 R15 2.02704 0.00034 0.00000 0.00169 0.00169 2.02874 R16 2.86615 0.00138 0.00000 -0.00271 -0.00228 2.86387 R17 2.04404 -0.00057 0.00000 0.00030 0.00030 2.04433 R18 2.05060 -0.00014 0.00000 -0.00108 -0.00108 2.04952 R19 2.93229 -0.00021 0.00000 0.00616 0.00694 2.93923 R20 2.04355 -0.00009 0.00000 -0.00036 -0.00036 2.04320 R21 2.05089 0.00007 0.00000 -0.00010 -0.00010 2.05079 R22 2.25204 -0.00227 0.00000 -0.00896 -0.00896 2.24308 R23 2.63279 -0.00272 0.00000 -0.01198 -0.01069 2.62210 R24 2.25716 -0.00474 0.00000 -0.00290 -0.00290 2.25426 R25 2.64123 -0.00141 0.00000 -0.00677 -0.00564 2.63559 A1 2.08743 -0.00005 0.00000 -0.00558 -0.00483 2.08260 A2 2.08837 -0.00053 0.00000 -0.00322 -0.00260 2.08577 A3 2.07371 0.00067 0.00000 0.00915 0.00781 2.08152 A4 2.08632 0.00030 0.00000 0.00546 0.00625 2.09257 A5 2.06072 0.00045 0.00000 0.01203 0.01046 2.07118 A6 2.11092 -0.00071 0.00000 -0.01309 -0.01243 2.09849 A7 2.20861 -0.00031 0.00000 -0.02904 -0.03185 2.17676 A8 1.60886 -0.00024 0.00000 -0.02526 -0.02728 1.58157 A9 2.11240 -0.00103 0.00000 0.03289 0.03395 2.14636 A10 1.88999 0.00010 0.00000 -0.03795 -0.03854 1.85145 A11 1.88464 0.00156 0.00000 0.01790 0.01793 1.90256 A12 1.57808 -0.00054 0.00000 0.02377 0.02543 1.60351 A13 2.21374 0.00026 0.00000 0.03065 0.02938 2.24312 A14 1.84273 0.00093 0.00000 0.06164 0.06136 1.90409 A15 1.88553 0.00004 0.00000 -0.00090 0.00032 1.88585 A16 1.53436 -0.00053 0.00000 -0.02533 -0.02691 1.50745 A17 2.09863 -0.00026 0.00000 -0.02769 -0.02787 2.07076 A18 1.73749 -0.00052 0.00000 -0.04500 -0.04474 1.69275 A19 1.71258 -0.00260 0.00000 -0.03262 -0.02989 1.68269 A20 2.07683 0.00037 0.00000 -0.01029 -0.01066 2.06617 A21 2.13225 -0.00147 0.00000 -0.04403 -0.04541 2.08684 A22 1.73261 0.00069 0.00000 0.02206 0.02090 1.75351 A23 1.59307 0.00204 0.00000 0.05465 0.05113 1.64420 A24 2.01322 0.00109 0.00000 0.03901 0.03989 2.05311 A25 1.71379 -0.00159 0.00000 -0.00712 -0.00477 1.70902 A26 2.08956 0.00035 0.00000 0.00965 0.00938 2.09894 A27 2.05396 -0.00057 0.00000 0.04133 0.03877 2.09273 A28 1.69447 0.00013 0.00000 0.00244 0.00197 1.69644 A29 1.67205 0.00144 0.00000 -0.03727 -0.03901 1.63304 A30 2.06228 0.00024 0.00000 -0.03399 -0.03216 2.03012 A31 1.92668 0.00038 0.00000 -0.00774 -0.00549 1.92119 A32 1.88990 0.00008 0.00000 -0.01256 -0.00985 1.88005 A33 1.93731 0.00015 0.00000 0.04301 0.03467 1.97198 A34 1.85998 0.00000 0.00000 0.00483 0.00348 1.86346 A35 1.94912 -0.00121 0.00000 -0.03594 -0.03311 1.91600 A36 1.89805 0.00063 0.00000 0.00749 0.00958 1.90763 A37 1.94561 0.00112 0.00000 0.01802 0.00982 1.95542 A38 1.95773 -0.00041 0.00000 -0.02265 -0.01922 1.93850 A39 1.85123 -0.00071 0.00000 -0.00153 -0.00027 1.85096 A40 1.94507 -0.00047 0.00000 -0.00810 -0.00591 1.93916 A41 1.88679 0.00007 0.00000 0.01379 0.01627 1.90307 A42 1.87197 0.00037 0.00000 0.00166 0.00041 1.87238 A43 2.28594 0.00037 0.00000 0.00885 0.00846 2.29440 A44 1.85392 -0.00015 0.00000 -0.00790 -0.00990 1.84402 A45 2.14299 -0.00020 0.00000 0.00096 0.00060 2.14359 A46 2.30137 -0.00173 0.00000 -0.02200 -0.02149 2.27988 A47 1.86158 -0.00288 0.00000 -0.01945 -0.02103 1.84055 A48 2.12017 0.00461 0.00000 0.04104 0.04147 2.16164 A49 1.93206 0.00138 0.00000 0.00454 0.00500 1.93706 D1 0.06142 -0.00018 0.00000 -0.03515 -0.03528 0.02614 D2 2.96593 -0.00012 0.00000 -0.01661 -0.01613 2.94980 D3 -2.80350 -0.00050 0.00000 -0.03606 -0.03640 -2.83990 D4 0.10102 -0.00043 0.00000 -0.01752 -0.01725 0.08376 D5 -1.74529 0.00007 0.00000 -0.00604 -0.00683 -1.75212 D6 0.09387 -0.00060 0.00000 -0.00308 -0.00332 0.09055 D7 2.85048 -0.00037 0.00000 -0.04091 -0.03936 2.81111 D8 1.11947 0.00046 0.00000 -0.00551 -0.00607 1.11341 D9 2.95864 -0.00021 0.00000 -0.00255 -0.00256 2.95608 D10 -0.56794 0.00002 0.00000 -0.04037 -0.03860 -0.60654 D11 -1.14472 -0.00070 0.00000 0.00388 0.00429 -1.14043 D12 -2.94319 0.00002 0.00000 0.00270 0.00232 -2.94087 D13 0.61811 -0.00007 0.00000 -0.03294 -0.03470 0.58341 D14 1.75630 -0.00049 0.00000 0.02539 0.02617 1.78247 D15 -0.04217 0.00024 0.00000 0.02421 0.02420 -0.01797 D16 -2.76405 0.00014 0.00000 -0.01144 -0.01282 -2.77688 D17 0.05034 0.00059 0.00000 0.11461 0.11413 0.16447 D18 -1.68281 0.00043 0.00000 0.08585 0.08535 -1.59746 D19 2.75418 0.00061 0.00000 0.11084 0.10990 2.86407 D20 1.92041 0.00017 0.00000 0.02999 0.02990 1.95031 D21 0.18726 0.00002 0.00000 0.00124 0.00112 0.18838 D22 -1.65893 0.00020 0.00000 0.02622 0.02566 -1.63328 D23 -2.67639 0.00019 0.00000 0.04926 0.05003 -2.62636 D24 1.87364 0.00003 0.00000 0.02051 0.02125 1.89489 D25 0.02745 0.00021 0.00000 0.04549 0.04579 0.07324 D26 3.08730 0.00044 0.00000 -0.05149 -0.05132 3.03598 D27 -1.07511 0.00046 0.00000 -0.04256 -0.04224 -1.11735 D28 1.00852 0.00102 0.00000 -0.08438 -0.08202 0.92650 D29 0.82180 0.00085 0.00000 0.00452 0.00502 0.82682 D30 2.94258 0.00087 0.00000 0.01345 0.01410 2.95668 D31 -1.25698 0.00143 0.00000 -0.02837 -0.02568 -1.28266 D32 -1.08271 -0.00063 0.00000 -0.01820 -0.01734 -1.10005 D33 1.03807 -0.00061 0.00000 -0.00926 -0.00826 1.02981 D34 3.12170 -0.00005 0.00000 -0.05109 -0.04804 3.07366 D35 0.31311 -0.00052 0.00000 -0.06397 -0.06472 0.24839 D36 -2.84099 -0.00080 0.00000 -0.10234 -0.10250 -2.94348 D37 3.06716 0.00001 0.00000 -0.02027 -0.02057 3.04660 D38 -0.08693 -0.00027 0.00000 -0.05864 -0.05835 -0.14528 D39 -1.30649 0.00012 0.00000 -0.05001 -0.05000 -1.35650 D40 1.82260 -0.00016 0.00000 -0.08838 -0.08778 1.73481 D41 -1.14918 0.00043 0.00000 0.00875 0.00767 -1.14151 D42 3.01705 0.00059 0.00000 0.02271 0.02189 3.03893 D43 0.99339 -0.00099 0.00000 -0.02984 -0.03338 0.96001 D44 2.90376 0.00017 0.00000 -0.02576 -0.02535 2.87841 D45 0.78681 0.00032 0.00000 -0.01180 -0.01114 0.77567 D46 -1.23685 -0.00126 0.00000 -0.06434 -0.06641 -1.30326 D47 0.80365 0.00056 0.00000 0.00929 0.00766 0.81131 D48 -1.31331 0.00071 0.00000 0.02326 0.02188 -1.29143 D49 2.94622 -0.00087 0.00000 -0.02929 -0.03339 2.91283 D50 -3.12769 0.00073 0.00000 0.06462 0.06504 -3.06265 D51 0.04158 0.00011 0.00000 -0.01550 -0.01483 0.02675 D52 -0.38967 0.00091 0.00000 0.07788 0.07738 -0.31229 D53 2.77959 0.00028 0.00000 -0.00224 -0.00248 2.77711 D54 1.23649 -0.00008 0.00000 0.01586 0.01630 1.25278 D55 -1.87743 -0.00071 0.00000 -0.06426 -0.06357 -1.94100 D56 2.44786 -0.00044 0.00000 0.14372 0.14258 2.59045 D57 -1.80534 -0.00018 0.00000 0.13798 0.13815 -1.66719 D58 0.27691 0.00073 0.00000 0.16486 0.16469 0.44160 D59 0.69508 0.00154 0.00000 0.15344 0.15329 0.84837 D60 2.72506 0.00180 0.00000 0.14770 0.14886 2.87392 D61 -1.47588 0.00272 0.00000 0.17458 0.17540 -1.30048 D62 -1.06573 -0.00034 0.00000 0.09786 0.09665 -0.96907 D63 0.96426 -0.00009 0.00000 0.09212 0.09222 1.05647 D64 3.04650 0.00083 0.00000 0.11901 0.11876 -3.11792 D65 -0.84885 0.00072 0.00000 0.17049 0.16996 -0.67889 D66 -3.04395 0.00078 0.00000 0.18474 0.18504 -2.85891 D67 1.20088 0.00097 0.00000 0.19563 0.19469 1.39558 D68 0.93870 -0.00043 0.00000 0.15051 0.14956 1.08826 D69 -1.25640 -0.00037 0.00000 0.16476 0.16464 -1.09176 D70 2.98843 -0.00017 0.00000 0.17565 0.17430 -3.12046 D71 2.70578 0.00059 0.00000 0.12509 0.12501 2.83079 D72 0.51068 0.00065 0.00000 0.13934 0.14009 0.65077 D73 -1.52767 0.00085 0.00000 0.15023 0.14975 -1.37793 D74 0.38146 -0.00117 0.00000 -0.21843 -0.22015 0.16131 D75 2.58354 -0.00121 0.00000 -0.24074 -0.24257 2.34097 D76 -1.64665 -0.00098 0.00000 -0.23490 -0.23548 -1.88213 D77 -1.77671 -0.00090 0.00000 -0.21383 -0.21370 -1.99041 D78 0.42537 -0.00094 0.00000 -0.23614 -0.23612 0.18925 D79 2.47836 -0.00070 0.00000 -0.23029 -0.22903 2.24934 D80 2.45882 -0.00058 0.00000 -0.20330 -0.20447 2.25435 D81 -1.62229 -0.00062 0.00000 -0.22561 -0.22689 -1.84918 D82 0.43071 -0.00039 0.00000 -0.21976 -0.21980 0.21091 D83 -0.09912 -0.00042 0.00000 -0.02289 -0.02322 -0.12234 D84 3.06732 -0.00100 0.00000 -0.09501 -0.09461 2.97271 D85 0.11601 0.00037 0.00000 0.04916 0.04904 0.16505 D86 -3.03650 0.00007 0.00000 0.01516 0.01401 -3.02249 Item Value Threshold Converged? Maximum Force 0.009499 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.424783 0.001800 NO RMS Displacement 0.073335 0.001200 NO Predicted change in Energy=-5.421412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750248 0.761772 1.616880 2 1 0 -1.181563 0.924321 2.510183 3 6 0 -3.149523 0.801565 1.677434 4 1 0 -3.639070 1.017457 2.608597 5 6 0 -3.154921 2.843614 -0.241421 6 1 0 -3.662891 2.688507 -1.162822 7 6 0 -1.804809 2.854053 -0.094682 8 1 0 -1.055568 2.852066 -0.851108 9 6 0 -1.125702 0.843980 0.389353 10 1 0 -0.060521 0.986891 0.366518 11 6 0 -3.853363 0.820807 0.512369 12 1 0 -4.905187 1.035648 0.519226 13 6 0 -1.782081 0.205888 -0.835384 14 1 0 -1.536508 0.770595 -1.724834 15 1 0 -1.352439 -0.781703 -0.963205 16 6 0 -3.326596 0.081074 -0.700903 17 1 0 -3.823788 0.410117 -1.602875 18 1 0 -3.585821 -0.962198 -0.552193 19 6 0 -1.491496 3.468207 1.209375 20 6 0 -3.761607 3.529739 0.894059 21 8 0 -0.455938 3.745401 1.718996 22 8 0 -4.899094 3.816067 1.111213 23 8 0 -2.717433 3.762363 1.788911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071361 0.000000 3 C 1.401150 2.140422 0.000000 4 H 2.148610 2.461240 1.073933 0.000000 5 C 3.124173 3.892192 2.802142 3.419336 0.000000 6 H 3.885519 4.770776 3.448355 4.125116 1.063518 7 C 2.703712 3.301155 3.026773 3.747708 1.358103 8 H 3.308001 3.876899 3.870752 4.691463 2.186109 9 C 1.379724 2.123086 2.399333 3.357403 2.917901 10 H 2.114062 2.419907 3.360770 4.223016 3.659552 11 C 2.376242 3.337738 1.361300 2.116310 2.268870 12 H 3.351640 4.223941 2.116269 2.443124 2.628832 13 C 2.514681 3.474131 2.922153 3.996005 3.032339 14 H 3.348554 4.252644 3.765395 4.822897 3.019467 15 H 3.032723 3.873517 3.564999 4.606889 4.112522 16 C 2.884501 3.952633 2.491375 3.453585 2.805749 17 H 3.845784 4.915588 3.371689 4.259047 2.867551 18 H 3.323595 4.326379 2.876187 3.729942 3.842715 19 C 2.749145 2.873938 3.174762 3.546276 2.293885 20 C 3.497095 4.007080 2.903663 3.044046 1.458818 21 O 3.253875 3.018443 3.990401 4.285486 3.455571 22 O 4.415841 4.913181 3.531123 3.414973 2.411933 23 O 3.157307 3.306602 2.994237 3.009287 2.271066 6 7 8 9 10 6 H 0.000000 7 C 2.149603 0.000000 8 H 2.630979 1.064681 0.000000 9 C 3.499837 2.176205 2.361371 0.000000 10 H 4.267487 2.596447 2.439592 1.074967 0.000000 11 C 2.516117 2.949436 3.716549 2.730532 3.799277 12 H 2.665432 3.646343 4.471773 3.786569 4.847317 13 C 3.131782 2.749896 2.744144 1.529044 2.240157 14 H 2.918175 2.658980 2.308078 2.154979 2.568866 15 H 4.173775 3.765327 3.647599 2.126891 2.562252 16 C 2.669302 3.220675 3.585879 2.571890 3.553468 17 H 2.326069 3.510518 3.767136 3.381845 4.286415 18 H 3.702223 4.236164 4.586953 3.193896 4.131672 19 C 3.309109 1.475099 2.194368 2.773591 2.985804 20 C 2.224450 2.294171 3.290516 3.796844 4.521329 21 O 4.439195 2.429689 2.786223 3.261100 3.097568 22 O 2.823265 3.457492 4.421842 4.857249 5.654254 23 O 3.280211 2.281630 3.249636 3.606845 4.097026 11 12 13 14 15 11 C 0.000000 12 H 1.073562 0.000000 13 C 2.546522 3.503892 0.000000 14 H 3.221089 4.056360 1.081814 0.000000 15 H 3.316622 4.257039 1.084558 1.738847 0.000000 16 C 1.515493 2.211758 1.555375 2.174463 2.170365 17 H 2.154947 2.462524 2.190735 2.318721 2.817300 18 H 2.093795 2.622986 2.167509 2.928709 2.278048 19 C 3.615655 4.248168 3.861114 3.986065 4.775057 20 C 2.737228 2.769253 4.237627 4.407101 5.276557 21 O 4.642381 5.345842 4.561980 4.677293 5.337844 22 O 3.228583 2.842748 5.151544 5.350238 6.166154 23 O 3.401859 3.719319 4.517778 4.763576 5.485060 16 17 18 19 20 16 C 0.000000 17 H 1.081213 0.000000 18 H 1.085232 1.744651 0.000000 19 C 4.299933 4.764477 5.207476 0.000000 20 C 3.824452 3.996321 4.722292 2.292731 0.000000 21 O 5.246321 5.788036 6.092286 1.186984 3.413866 22 O 4.439222 4.485872 5.227181 3.426713 1.192902 23 O 4.485771 4.895486 5.343813 1.387556 1.394694 21 22 23 21 O 0.000000 22 O 4.485090 0.000000 23 O 2.262639 2.285126 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885697 -0.917375 -1.305914 2 1 0 0.414440 -1.604347 -1.979560 3 6 0 0.733828 0.460043 -1.512983 4 1 0 0.129686 0.815613 -2.326564 5 6 0 -0.357668 0.706031 1.056088 6 1 0 0.122072 1.336617 1.765511 7 6 0 -0.338374 -0.651508 1.090129 8 1 0 0.017002 -1.290413 1.864115 9 6 0 1.345893 -1.369326 -0.086242 10 1 0 1.294009 -2.422850 0.121001 11 6 0 1.139812 1.316099 -0.535495 12 1 0 0.872402 2.354841 -0.580710 13 6 0 2.379108 -0.545279 0.682777 14 1 0 2.237922 -0.673012 1.747705 15 1 0 3.360189 -0.943123 0.447265 16 6 0 2.338266 0.967636 0.324155 17 1 0 2.368887 1.579842 1.214822 18 1 0 3.213896 1.215003 -0.267292 19 6 0 -1.404040 -1.146297 0.198246 20 6 0 -1.481045 1.144840 0.235344 21 8 0 -1.794967 -2.244566 -0.025170 22 8 0 -1.904025 2.238984 0.018660 23 8 0 -1.985929 -0.014087 -0.353855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2390444 0.9079000 0.6791946 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.8752499076 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 0.014974 -0.002569 -0.027056 Ang= 3.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606855976 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000925576 0.000810143 -0.002306881 2 1 0.000403636 0.000180411 0.000654178 3 6 0.003748854 -0.003828380 0.004592932 4 1 0.001938330 0.000150161 -0.001015700 5 6 -0.001019475 -0.006722203 -0.015065948 6 1 -0.004094310 0.003491474 0.000779536 7 6 0.017104370 -0.001618271 -0.001125027 8 1 -0.001642130 -0.000680723 -0.003176135 9 6 -0.011085808 -0.007167134 0.006088962 10 1 -0.001030883 0.000049696 -0.002382539 11 6 -0.005548899 0.002014164 -0.006514883 12 1 -0.000236416 -0.000619058 0.002057631 13 6 0.004727251 0.003517796 -0.002538069 14 1 0.002356436 -0.000556604 -0.000666611 15 1 -0.000264575 0.000028544 0.000988983 16 6 0.001730713 -0.000803977 0.004654359 17 1 0.000338169 -0.000011331 0.000150882 18 1 0.000118054 -0.000331661 -0.001209125 19 6 -0.006215319 0.011531457 -0.006347509 20 6 -0.005827117 -0.007055565 0.003518191 21 8 0.007913035 -0.001055329 0.005891506 22 8 0.002563829 0.004046954 0.003916717 23 8 -0.005052169 0.004629435 0.009054551 ------------------------------------------------------------------- Cartesian Forces: Max 0.017104370 RMS 0.004851134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011062561 RMS 0.002334353 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.15956 -0.00174 0.00494 0.00816 0.01199 Eigenvalues --- 0.01315 0.01753 0.01817 0.02068 0.02302 Eigenvalues --- 0.02479 0.02778 0.03139 0.03361 0.03791 Eigenvalues --- 0.03935 0.04199 0.04625 0.04651 0.04833 Eigenvalues --- 0.04918 0.05238 0.05439 0.06288 0.06432 Eigenvalues --- 0.07001 0.07823 0.08136 0.08939 0.09035 Eigenvalues --- 0.11085 0.11408 0.12412 0.13243 0.13482 Eigenvalues --- 0.15537 0.17347 0.18539 0.20600 0.21219 Eigenvalues --- 0.21856 0.25508 0.26341 0.28218 0.28960 Eigenvalues --- 0.30745 0.37537 0.37770 0.37983 0.39603 Eigenvalues --- 0.39792 0.40025 0.40180 0.40500 0.40632 Eigenvalues --- 0.40666 0.40955 0.41391 0.44930 0.58758 Eigenvalues --- 0.61192 0.70286 0.83512 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.66857 0.52521 -0.16641 0.12718 -0.10974 R5 D23 D16 A25 R3 1 -0.10849 -0.10243 -0.10098 -0.09817 -0.09466 RFO step: Lambda0=1.026508330D-05 Lambda=-8.31509351D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09236907 RMS(Int)= 0.01027102 Iteration 2 RMS(Cart)= 0.00914024 RMS(Int)= 0.00128470 Iteration 3 RMS(Cart)= 0.00011757 RMS(Int)= 0.00127909 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00127909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02458 0.00079 0.00000 0.00105 0.00105 2.02563 R2 2.64779 -0.00374 0.00000 -0.00911 -0.01046 2.63733 R3 2.60730 -0.00284 0.00000 -0.01850 -0.01868 2.58862 R4 2.02944 -0.00173 0.00000 -0.00458 -0.00458 2.02486 R5 2.57248 0.00408 0.00000 0.01442 0.01333 2.58581 R6 2.00976 0.00077 0.00000 0.00135 0.00135 2.01111 R7 2.56644 0.00975 0.00000 0.05741 0.05577 2.62221 R8 4.28754 0.00135 0.00000 0.01425 0.01350 4.30104 R9 2.75677 0.01106 0.00000 0.09188 0.09136 2.84812 R10 2.01195 0.00110 0.00000 0.00487 0.00487 2.01683 R11 4.11243 0.00423 0.00000 0.04995 0.05080 4.16323 R12 2.78753 0.00836 0.00000 0.04472 0.04416 2.83170 R13 2.03139 -0.00096 0.00000 -0.00107 -0.00107 2.03033 R14 2.88947 -0.00332 0.00000 -0.03068 -0.02980 2.85968 R15 2.02874 0.00012 0.00000 -0.00010 -0.00010 2.02864 R16 2.86387 0.00044 0.00000 -0.01510 -0.01507 2.84880 R17 2.04433 0.00079 0.00000 0.00270 0.00270 2.04703 R18 2.04952 -0.00025 0.00000 0.00046 0.00046 2.04998 R19 2.93923 0.00168 0.00000 0.02191 0.02312 2.96235 R20 2.04320 -0.00028 0.00000 0.00053 0.00053 2.04372 R21 2.05079 0.00012 0.00000 -0.00015 -0.00015 2.05064 R22 2.24308 0.00919 0.00000 0.02010 0.02010 2.26318 R23 2.62210 0.00599 0.00000 0.00762 0.00912 2.63122 R24 2.25426 -0.00076 0.00000 -0.00009 -0.00009 2.25416 R25 2.63559 0.00225 0.00000 0.00974 0.01117 2.64676 A1 2.08260 -0.00048 0.00000 0.00818 0.00816 2.09077 A2 2.08577 -0.00043 0.00000 0.00993 0.01014 2.09591 A3 2.08152 0.00109 0.00000 -0.01335 -0.01372 2.06780 A4 2.09257 -0.00101 0.00000 -0.00598 -0.00542 2.08715 A5 2.07118 -0.00031 0.00000 0.00697 0.00573 2.07690 A6 2.09849 0.00124 0.00000 -0.00333 -0.00283 2.09565 A7 2.17676 0.00304 0.00000 0.08998 0.08958 2.26634 A8 1.58157 -0.00082 0.00000 -0.03522 -0.03849 1.54308 A9 2.14636 -0.00070 0.00000 -0.06517 -0.06510 2.08126 A10 1.85145 0.00010 0.00000 0.04625 0.04462 1.89607 A11 1.90256 -0.00227 0.00000 -0.02108 -0.02108 1.88148 A12 1.60351 0.00041 0.00000 -0.03111 -0.02901 1.57449 A13 2.24312 -0.00031 0.00000 -0.05138 -0.05095 2.19217 A14 1.90409 -0.00340 0.00000 -0.06731 -0.06626 1.83783 A15 1.88585 -0.00201 0.00000 -0.01674 -0.01665 1.86920 A16 1.50745 0.00163 0.00000 0.08164 0.07901 1.58646 A17 2.07076 0.00159 0.00000 0.04425 0.04154 2.11230 A18 1.69275 0.00414 0.00000 0.04830 0.04723 1.73998 A19 1.68269 0.00215 0.00000 0.03675 0.03743 1.72012 A20 2.06617 -0.00009 0.00000 0.00362 0.00354 2.06971 A21 2.08684 0.00216 0.00000 0.02153 0.01956 2.10641 A22 1.75351 -0.00159 0.00000 -0.04388 -0.04368 1.70983 A23 1.64420 0.00008 0.00000 0.02465 0.02260 1.66681 A24 2.05311 -0.00231 0.00000 -0.03226 -0.03049 2.02262 A25 1.70902 0.00177 0.00000 0.00801 0.00920 1.71822 A26 2.09894 -0.00038 0.00000 -0.02406 -0.02494 2.07399 A27 2.09273 -0.00212 0.00000 0.02539 0.02411 2.11685 A28 1.69644 -0.00015 0.00000 0.02525 0.02626 1.72269 A29 1.63304 -0.00111 0.00000 -0.06164 -0.06324 1.56979 A30 2.03012 0.00229 0.00000 0.00917 0.01107 2.04119 A31 1.92119 0.00006 0.00000 0.02055 0.02167 1.94286 A32 1.88005 0.00002 0.00000 -0.03327 -0.03252 1.84753 A33 1.97198 -0.00175 0.00000 -0.00692 -0.01141 1.96058 A34 1.86346 -0.00048 0.00000 -0.00372 -0.00400 1.85946 A35 1.91600 0.00243 0.00000 0.03286 0.03401 1.95001 A36 1.90763 -0.00028 0.00000 -0.01099 -0.01064 1.89698 A37 1.95542 0.00092 0.00000 0.00804 0.00285 1.95828 A38 1.93850 -0.00049 0.00000 -0.02294 -0.02138 1.91712 A39 1.85096 0.00062 0.00000 0.03167 0.03301 1.88396 A40 1.93916 0.00008 0.00000 -0.00950 -0.00808 1.93108 A41 1.90307 -0.00110 0.00000 0.00595 0.00683 1.90990 A42 1.87238 -0.00007 0.00000 -0.01159 -0.01210 1.86028 A43 2.29440 -0.00098 0.00000 -0.02382 -0.02376 2.27064 A44 1.84402 0.00304 0.00000 0.03632 0.03332 1.87735 A45 2.14359 -0.00190 0.00000 -0.00883 -0.00880 2.13479 A46 2.27988 0.00497 0.00000 0.03363 0.03360 2.31348 A47 1.84055 0.00307 0.00000 0.02165 0.01928 1.85983 A48 2.16164 -0.00792 0.00000 -0.05204 -0.05198 2.10966 A49 1.93706 -0.00160 0.00000 -0.01596 -0.01567 1.92140 D1 0.02614 0.00009 0.00000 -0.02346 -0.02360 0.00254 D2 2.94980 -0.00019 0.00000 -0.03589 -0.03654 2.91326 D3 -2.83990 -0.00060 0.00000 -0.04430 -0.04435 -2.88425 D4 0.08376 -0.00087 0.00000 -0.05674 -0.05729 0.02647 D5 -1.75212 0.00076 0.00000 0.03478 0.03416 -1.71796 D6 0.09055 0.00016 0.00000 0.00628 0.00628 0.09683 D7 2.81111 -0.00103 0.00000 -0.01997 -0.02010 2.79102 D8 1.11341 0.00144 0.00000 0.05537 0.05465 1.16806 D9 2.95608 0.00083 0.00000 0.02687 0.02677 2.98285 D10 -0.60654 -0.00035 0.00000 0.00063 0.00039 -0.60615 D11 -1.14043 0.00060 0.00000 0.04315 0.04466 -1.09577 D12 -2.94087 -0.00024 0.00000 0.01474 0.01504 -2.92583 D13 0.58341 -0.00013 0.00000 -0.01869 -0.01922 0.56419 D14 1.78247 0.00003 0.00000 0.03035 0.03133 1.81380 D15 -0.01797 -0.00081 0.00000 0.00193 0.00172 -0.01626 D16 -2.77688 -0.00070 0.00000 -0.03149 -0.03255 -2.80942 D17 0.16447 -0.00128 0.00000 -0.05553 -0.05605 0.10842 D18 -1.59746 -0.00038 0.00000 -0.08266 -0.08247 -1.67992 D19 2.86407 -0.00278 0.00000 -0.10175 -0.10167 2.76241 D20 1.95031 -0.00091 0.00000 -0.02530 -0.02522 1.92509 D21 0.18838 -0.00001 0.00000 -0.05242 -0.05163 0.13675 D22 -1.63328 -0.00241 0.00000 -0.07151 -0.07083 -1.70411 D23 -2.62636 -0.00119 0.00000 -0.04906 -0.04831 -2.67467 D24 1.89489 -0.00029 0.00000 -0.07618 -0.07473 1.82016 D25 0.07324 -0.00268 0.00000 -0.09528 -0.09393 -0.02069 D26 3.03598 0.00094 0.00000 0.11516 0.11494 -3.13227 D27 -1.11735 0.00093 0.00000 0.09825 0.09796 -1.01939 D28 0.92650 0.00305 0.00000 0.10027 0.10107 1.02757 D29 0.82682 -0.00202 0.00000 0.02173 0.02290 0.84972 D30 2.95668 -0.00203 0.00000 0.00481 0.00592 2.96260 D31 -1.28266 0.00009 0.00000 0.00683 0.00903 -1.27363 D32 -1.10005 0.00022 0.00000 0.04724 0.04914 -1.05091 D33 1.02981 0.00021 0.00000 0.03032 0.03216 1.06198 D34 3.07366 0.00233 0.00000 0.03234 0.03527 3.10893 D35 0.24839 -0.00129 0.00000 -0.03750 -0.03714 0.21125 D36 -2.94348 0.00125 0.00000 0.03378 0.03589 -2.90760 D37 3.04660 -0.00047 0.00000 -0.00642 -0.00760 3.03900 D38 -0.14528 0.00207 0.00000 0.06487 0.06543 -0.07985 D39 -1.35650 -0.00054 0.00000 0.02834 0.02665 -1.32985 D40 1.73481 0.00200 0.00000 0.09962 0.09967 1.83449 D41 -1.14151 -0.00019 0.00000 0.03248 0.03094 -1.11057 D42 3.03893 -0.00031 0.00000 0.02888 0.02814 3.06708 D43 0.96001 0.00235 0.00000 0.06422 0.06235 1.02236 D44 2.87841 0.00019 0.00000 0.06922 0.07000 2.94841 D45 0.77567 0.00007 0.00000 0.06562 0.06719 0.84286 D46 -1.30326 0.00273 0.00000 0.10096 0.10140 -1.20186 D47 0.81131 -0.00155 0.00000 0.01634 0.01285 0.82416 D48 -1.29143 -0.00168 0.00000 0.01274 0.01004 -1.28139 D49 2.91283 0.00098 0.00000 0.04809 0.04425 2.95708 D50 -3.06265 -0.00161 0.00000 0.00501 0.00605 -3.05660 D51 0.02675 0.00181 0.00000 0.08690 0.08882 0.11557 D52 -0.31229 -0.00337 0.00000 -0.06211 -0.06337 -0.37566 D53 2.77711 0.00004 0.00000 0.01977 0.01940 2.79651 D54 1.25278 0.00095 0.00000 0.06305 0.06393 1.31672 D55 -1.94100 0.00437 0.00000 0.14494 0.14670 -1.79430 D56 2.59045 0.00192 0.00000 0.17520 0.17535 2.76580 D57 -1.66719 0.00139 0.00000 0.16301 0.16344 -1.50375 D58 0.44160 -0.00004 0.00000 0.12213 0.12245 0.56405 D59 0.84837 -0.00100 0.00000 0.11425 0.11359 0.96195 D60 2.87392 -0.00153 0.00000 0.10206 0.10167 2.97559 D61 -1.30048 -0.00295 0.00000 0.06118 0.06068 -1.23980 D62 -0.96907 0.00126 0.00000 0.15754 0.15734 -0.81173 D63 1.05647 0.00073 0.00000 0.14535 0.14543 1.20190 D64 -3.11792 -0.00070 0.00000 0.10448 0.10444 -3.01348 D65 -0.67889 0.00021 0.00000 0.14073 0.14134 -0.53755 D66 -2.85891 -0.00021 0.00000 0.16466 0.16571 -2.69320 D67 1.39558 -0.00023 0.00000 0.17203 0.17262 1.56820 D68 1.08826 0.00123 0.00000 0.11769 0.11711 1.20537 D69 -1.09176 0.00081 0.00000 0.14162 0.14148 -0.95029 D70 -3.12046 0.00079 0.00000 0.14900 0.14839 -2.97207 D71 2.83079 0.00084 0.00000 0.11587 0.11543 2.94622 D72 0.65077 0.00041 0.00000 0.13980 0.13980 0.79057 D73 -1.37793 0.00040 0.00000 0.14717 0.14671 -1.23121 D74 0.16131 0.00083 0.00000 -0.17037 -0.17012 -0.00880 D75 2.34097 0.00093 0.00000 -0.20173 -0.20196 2.13901 D76 -1.88213 0.00021 0.00000 -0.21792 -0.21736 -2.09949 D77 -1.99041 0.00018 0.00000 -0.21654 -0.21627 -2.20668 D78 0.18925 0.00028 0.00000 -0.24791 -0.24811 -0.05887 D79 2.24934 -0.00044 0.00000 -0.26409 -0.26352 1.98582 D80 2.25435 -0.00048 0.00000 -0.22453 -0.22473 2.02962 D81 -1.84918 -0.00037 0.00000 -0.25590 -0.25657 -2.10575 D82 0.21091 -0.00109 0.00000 -0.27208 -0.27198 -0.06107 D83 -0.12234 -0.00046 0.00000 -0.04671 -0.04792 -0.17026 D84 2.97271 0.00260 0.00000 0.02557 0.02630 2.99901 D85 0.16505 -0.00097 0.00000 -0.00861 -0.00895 0.15610 D86 -3.02249 0.00179 0.00000 0.05945 0.05652 -2.96597 Item Value Threshold Converged? Maximum Force 0.011063 0.000450 NO RMS Force 0.002334 0.000300 NO Maximum Displacement 0.420558 0.001800 NO RMS Displacement 0.095064 0.001200 NO Predicted change in Energy=-8.143794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777953 0.757732 1.640675 2 1 0 -1.224015 0.943032 2.539463 3 6 0 -3.173117 0.749459 1.675257 4 1 0 -3.680422 0.931096 2.601421 5 6 0 -3.157897 2.813084 -0.250559 6 1 0 -3.768508 2.676526 -1.111430 7 6 0 -1.775769 2.868547 -0.140458 8 1 0 -1.087140 2.870954 -0.955826 9 6 0 -1.155235 0.831070 0.422768 10 1 0 -0.092470 0.986710 0.397334 11 6 0 -3.866111 0.782923 0.495838 12 1 0 -4.921423 0.978150 0.520845 13 6 0 -1.753417 0.156119 -0.792397 14 1 0 -1.381943 0.595963 -1.709981 15 1 0 -1.391761 -0.866411 -0.771565 16 6 0 -3.320358 0.135654 -0.751483 17 1 0 -3.730975 0.620716 -1.626544 18 1 0 -3.668668 -0.891818 -0.774743 19 6 0 -1.464063 3.589122 1.135873 20 6 0 -3.744277 3.473000 0.971000 21 8 0 -0.410439 3.930907 1.591243 22 8 0 -4.863136 3.745852 1.281808 23 8 0 -2.667073 3.797845 1.805147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071916 0.000000 3 C 1.395617 2.140869 0.000000 4 H 2.138335 2.457217 1.071508 0.000000 5 C 3.115362 3.875721 2.822685 3.456689 0.000000 6 H 3.901046 4.775821 3.440015 4.103602 1.064234 7 C 2.761879 3.345746 3.120887 3.859963 1.387615 8 H 3.418296 3.994078 3.971731 4.810631 2.188329 9 C 1.369837 2.120769 2.376392 3.336631 2.896965 10 H 2.106936 2.423018 3.343615 4.211234 3.626603 11 C 2.381530 3.344055 1.368353 2.118942 2.276011 12 H 3.344249 4.212704 2.107496 2.423034 2.659337 13 C 2.506467 3.464216 2.908078 3.978937 3.053787 14 H 3.377852 4.266517 3.832976 4.897295 3.193673 15 H 2.933578 3.776920 3.430918 4.454888 4.114531 16 C 2.913488 3.984575 2.507490 3.464728 2.728727 17 H 3.808909 4.872817 3.351071 4.239644 2.651081 18 H 3.482824 4.508543 2.990295 3.836878 3.776500 19 C 2.893116 3.004909 3.357899 3.758348 2.322392 20 C 3.418709 3.900325 2.870519 3.020534 1.507162 21 O 3.455658 3.238583 4.214387 4.551056 3.491459 22 O 4.309989 4.762426 3.462563 3.326116 2.475085 23 O 3.171731 3.282011 3.092832 3.143117 2.331649 6 7 8 9 10 6 H 0.000000 7 C 2.225010 0.000000 8 H 2.692908 1.067259 0.000000 9 C 3.548052 2.203089 2.462983 0.000000 10 H 4.317998 2.581478 2.524042 1.074402 0.000000 11 C 2.485672 3.020633 3.766946 2.712288 3.780423 12 H 2.622598 3.729083 4.523825 3.770335 4.830540 13 C 3.242657 2.789765 2.800172 1.513277 2.205468 14 H 3.222219 2.789828 2.414797 2.157612 2.501239 15 H 4.279817 3.807318 3.754284 2.088975 2.547261 16 C 2.605078 3.198095 3.537073 2.559342 3.530346 17 H 2.119694 3.329268 3.536000 3.298237 4.179564 18 H 3.585583 4.257432 4.566786 3.274099 4.206165 19 C 3.345694 1.498469 2.243444 2.865440 3.033028 20 C 2.229681 2.340027 3.336989 3.739451 4.454933 21 O 4.489381 2.447758 2.840595 3.395444 3.192933 22 O 2.840644 3.510604 4.475556 4.794000 5.581615 23 O 3.313146 2.333108 3.313350 3.605327 4.063619 11 12 13 14 15 11 C 0.000000 12 H 1.073510 0.000000 13 C 2.552627 3.526557 0.000000 14 H 3.327413 4.201258 1.083243 0.000000 15 H 3.232494 4.187032 1.084803 1.737601 0.000000 16 C 1.507519 2.211793 1.567609 2.210895 2.173482 17 H 2.132857 2.481171 2.195993 2.350643 2.900768 18 H 2.111426 2.597061 2.183270 2.883968 2.277050 19 C 3.748897 4.375931 3.948096 4.130935 4.847197 20 C 2.734435 2.795102 4.251446 4.587551 5.234630 21 O 4.801185 5.496681 4.662011 4.792050 5.436921 22 O 3.223470 2.871000 5.182554 5.566984 6.126969 23 O 3.498819 3.831737 4.565542 4.925417 5.479156 16 17 18 19 20 16 C 0.000000 17 H 1.081491 0.000000 18 H 1.085154 1.737011 0.000000 19 C 4.351366 4.645565 5.346921 0.000000 20 C 3.779489 3.857841 4.701593 2.289114 0.000000 21 O 5.325405 5.686604 6.282724 1.197623 3.421820 22 O 4.421308 4.416648 5.211923 3.405813 1.192852 23 O 4.513843 4.796096 5.445362 1.392381 1.400604 21 22 23 21 O 0.000000 22 O 4.467271 0.000000 23 O 2.270651 2.258159 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841822 -0.822896 -1.399231 2 1 0 0.311595 -1.404562 -2.126918 3 6 0 0.834601 0.570006 -1.485930 4 1 0 0.296044 1.047865 -2.279489 5 6 0 -0.282107 0.650184 1.105225 6 1 0 0.188217 1.287882 1.815668 7 6 0 -0.376208 -0.733968 1.077960 8 1 0 -0.050576 -1.394188 1.850692 9 6 0 1.264075 -1.402463 -0.232073 10 1 0 1.132440 -2.461402 -0.106938 11 6 0 1.277060 1.303360 -0.418778 12 1 0 1.087531 2.359881 -0.402455 13 6 0 2.369751 -0.772754 0.587046 14 1 0 2.335590 -1.106288 1.617096 15 1 0 3.298107 -1.149485 0.171083 16 6 0 2.371042 0.791417 0.483291 17 1 0 2.277884 1.238626 1.463572 18 1 0 3.321164 1.125601 0.079376 19 6 0 -1.548415 -1.078839 0.210547 20 6 0 -1.377355 1.203789 0.230301 21 8 0 -2.043589 -2.142436 -0.030000 22 8 0 -1.752773 2.315143 0.013849 23 8 0 -2.009087 0.103424 -0.362830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2334031 0.8824840 0.6681266 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.7509388674 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999051 -0.028885 0.002387 0.032515 Ang= -4.99 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606582107 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001326595 0.001111984 0.000033230 2 1 0.000081194 -0.000154415 0.000064908 3 6 -0.000335520 -0.001584514 -0.000533616 4 1 -0.000280099 0.000479712 0.000288881 5 6 0.003060585 0.011012555 0.024426743 6 1 0.003659390 0.001968658 -0.001547408 7 6 -0.025851480 0.003010638 0.000579382 8 1 0.001388950 -0.001673341 0.002609769 9 6 0.008565835 0.002862796 0.001558755 10 1 0.000266176 0.000084982 -0.000112580 11 6 -0.000236335 0.004518210 0.002003447 12 1 -0.000540288 -0.000594939 -0.000593489 13 6 -0.004069928 -0.003143987 0.000685367 14 1 -0.001361287 0.001055790 0.001227537 15 1 -0.000722795 -0.000755192 -0.000974439 16 6 0.004319534 -0.001837452 -0.006079390 17 1 -0.000015208 -0.002591992 -0.000825958 18 1 0.001362177 -0.000540585 0.000965965 19 6 0.013302554 -0.004103653 0.004156440 20 6 0.003539098 0.003466044 -0.006483431 21 8 -0.010025532 -0.002595550 -0.005060903 22 8 0.000447301 -0.004971997 -0.004684250 23 8 0.004772273 -0.005023751 -0.011704962 ------------------------------------------------------------------- Cartesian Forces: Max 0.025851480 RMS 0.005770256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017217168 RMS 0.002830349 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.15958 -0.00312 0.00532 0.00856 0.01202 Eigenvalues --- 0.01321 0.01750 0.01822 0.02076 0.02309 Eigenvalues --- 0.02489 0.02794 0.03141 0.03460 0.03853 Eigenvalues --- 0.03932 0.04211 0.04642 0.04737 0.04860 Eigenvalues --- 0.04908 0.05230 0.05598 0.06294 0.06611 Eigenvalues --- 0.07002 0.07835 0.08134 0.08981 0.09050 Eigenvalues --- 0.11034 0.11428 0.12499 0.13199 0.13533 Eigenvalues --- 0.15606 0.17210 0.18726 0.20720 0.21966 Eigenvalues --- 0.22170 0.25776 0.26124 0.28414 0.29046 Eigenvalues --- 0.30874 0.37604 0.37804 0.37997 0.39613 Eigenvalues --- 0.39793 0.40027 0.40183 0.40505 0.40634 Eigenvalues --- 0.40667 0.40957 0.41417 0.44931 0.58786 Eigenvalues --- 0.61259 0.70415 0.83669 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.67100 0.52461 -0.16472 0.12764 -0.10970 R5 D16 D23 R3 A25 1 -0.10648 -0.10209 -0.10202 -0.09709 -0.09595 RFO step: Lambda0=4.553599185D-05 Lambda=-8.89031963D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10331843 RMS(Int)= 0.00510243 Iteration 2 RMS(Cart)= 0.00687803 RMS(Int)= 0.00178733 Iteration 3 RMS(Cart)= 0.00002347 RMS(Int)= 0.00178725 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00178725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02563 0.00007 0.00000 0.00052 0.00052 2.02615 R2 2.63733 0.00044 0.00000 0.00556 0.00748 2.64481 R3 2.58862 0.00014 0.00000 -0.01985 -0.01877 2.56985 R4 2.02486 0.00046 0.00000 0.00068 0.00068 2.02554 R5 2.58581 0.00038 0.00000 0.00656 0.00730 2.59312 R6 2.01111 -0.00110 0.00000 -0.00120 -0.00120 2.00991 R7 2.62221 -0.01269 0.00000 -0.09702 -0.09732 2.52489 R8 4.30104 0.00242 0.00000 -0.03226 -0.03245 4.26859 R9 2.84812 -0.01722 0.00000 -0.09203 -0.09181 2.75632 R10 2.01683 -0.00110 0.00000 -0.00376 -0.00376 2.01307 R11 4.16323 -0.00049 0.00000 0.01999 0.01993 4.18316 R12 2.83170 -0.00936 0.00000 -0.05923 -0.05938 2.77232 R13 2.03033 0.00028 0.00000 -0.00083 -0.00083 2.02950 R14 2.85968 0.00247 0.00000 0.00357 0.00282 2.86250 R15 2.02864 0.00041 0.00000 0.00389 0.00389 2.03252 R16 2.84880 0.00576 0.00000 0.05474 0.05433 2.90313 R17 2.04703 -0.00108 0.00000 -0.00190 -0.00190 2.04513 R18 2.04998 0.00045 0.00000 0.00128 0.00128 2.05126 R19 2.96235 -0.00502 0.00000 -0.00769 -0.00917 2.95318 R20 2.04372 -0.00049 0.00000 -0.00162 -0.00162 2.04211 R21 2.05064 0.00005 0.00000 -0.00081 -0.00081 2.04983 R22 2.26318 -0.01149 0.00000 -0.02660 -0.02660 2.23658 R23 2.63122 -0.00642 0.00000 -0.00851 -0.00871 2.62251 R24 2.25416 -0.00278 0.00000 -0.00465 -0.00465 2.24952 R25 2.64676 -0.00227 0.00000 -0.01513 -0.01512 2.63164 A1 2.09077 0.00038 0.00000 0.00428 0.00504 2.09581 A2 2.09591 0.00057 0.00000 0.01364 0.01427 2.11018 A3 2.06780 -0.00096 0.00000 -0.01463 -0.01623 2.05157 A4 2.08715 -0.00009 0.00000 -0.00673 -0.00595 2.08119 A5 2.07690 0.00048 0.00000 0.01160 0.00955 2.08645 A6 2.09565 -0.00048 0.00000 -0.00838 -0.00730 2.08835 A7 2.26634 -0.00376 0.00000 -0.06240 -0.06085 2.20548 A8 1.54308 0.00213 0.00000 0.01149 0.01125 1.55433 A9 2.08126 0.00006 0.00000 0.02697 0.02526 2.10652 A10 1.89607 -0.00150 0.00000 -0.03242 -0.04026 1.85581 A11 1.88148 0.00353 0.00000 0.02406 0.02382 1.90530 A12 1.57449 -0.00011 0.00000 0.07022 0.07412 1.64861 A13 2.19217 -0.00013 0.00000 0.02465 0.02591 2.21808 A14 1.83783 0.00461 0.00000 0.07494 0.06990 1.90773 A15 1.86920 0.00296 0.00000 0.03311 0.03494 1.90414 A16 1.58646 -0.00169 0.00000 -0.02975 -0.02990 1.55656 A17 2.11230 -0.00209 0.00000 -0.02550 -0.03101 2.08129 A18 1.73998 -0.00483 0.00000 -0.11945 -0.11833 1.62165 A19 1.72012 -0.00290 0.00000 0.00791 0.00492 1.72504 A20 2.06971 0.00101 0.00000 0.03511 0.03602 2.10573 A21 2.10641 -0.00041 0.00000 -0.00534 -0.00572 2.10068 A22 1.70983 0.00148 0.00000 -0.01961 -0.01766 1.69218 A23 1.66681 0.00132 0.00000 -0.00939 -0.00911 1.65770 A24 2.02262 -0.00052 0.00000 -0.02140 -0.02188 2.00074 A25 1.71822 -0.00273 0.00000 -0.00821 -0.00927 1.70895 A26 2.07399 0.00046 0.00000 -0.01733 -0.01676 2.05724 A27 2.11685 -0.00056 0.00000 -0.00103 -0.00138 2.11546 A28 1.72269 0.00015 0.00000 0.03222 0.03467 1.75736 A29 1.56979 0.00368 0.00000 0.03109 0.02884 1.59863 A30 2.04119 -0.00026 0.00000 0.00030 -0.00118 2.04001 A31 1.94286 -0.00029 0.00000 -0.00060 0.00122 1.94408 A32 1.84753 -0.00017 0.00000 -0.00587 -0.00547 1.84206 A33 1.96058 0.00203 0.00000 0.00985 0.00634 1.96691 A34 1.85946 0.00066 0.00000 0.00516 0.00461 1.86407 A35 1.95001 -0.00233 0.00000 -0.00108 -0.00156 1.94845 A36 1.89698 0.00016 0.00000 -0.00827 -0.00568 1.89130 A37 1.95828 -0.00147 0.00000 -0.01946 -0.02143 1.93685 A38 1.91712 0.00124 0.00000 0.01159 0.01169 1.92882 A39 1.88396 0.00084 0.00000 0.01030 0.01145 1.89542 A40 1.93108 -0.00025 0.00000 0.00342 0.00295 1.93403 A41 1.90990 0.00015 0.00000 0.00696 0.00877 1.91867 A42 1.86028 -0.00043 0.00000 -0.01226 -0.01264 1.84764 A43 2.27064 0.00241 0.00000 0.03023 0.03073 2.30137 A44 1.87735 -0.00555 0.00000 -0.04972 -0.05065 1.82669 A45 2.13479 0.00319 0.00000 0.01945 0.01985 2.15464 A46 2.31348 -0.00474 0.00000 -0.03475 -0.03483 2.27864 A47 1.85983 -0.00357 0.00000 -0.02732 -0.02772 1.83211 A48 2.10966 0.00835 0.00000 0.06280 0.06263 2.17230 A49 1.92140 0.00261 0.00000 0.02111 0.02100 1.94239 D1 0.00254 -0.00012 0.00000 -0.02664 -0.02634 -0.02380 D2 2.91326 -0.00059 0.00000 -0.04469 -0.04461 2.86866 D3 -2.88425 -0.00015 0.00000 -0.04295 -0.04211 -2.92635 D4 0.02647 -0.00062 0.00000 -0.06099 -0.06037 -0.03390 D5 -1.71796 -0.00053 0.00000 -0.03779 -0.03847 -1.75643 D6 0.09683 -0.00024 0.00000 -0.04589 -0.04569 0.05114 D7 2.79102 -0.00014 0.00000 -0.03014 -0.02914 2.76188 D8 1.16806 -0.00053 0.00000 -0.02286 -0.02400 1.14406 D9 2.98285 -0.00024 0.00000 -0.03096 -0.03122 2.95162 D10 -0.60615 -0.00014 0.00000 -0.01520 -0.01467 -0.62082 D11 -1.09577 -0.00119 0.00000 -0.00883 -0.00635 -1.10212 D12 -2.92583 0.00015 0.00000 -0.03666 -0.03649 -2.96231 D13 0.56419 0.00136 0.00000 0.02278 0.02183 0.58602 D14 1.81380 -0.00161 0.00000 -0.02672 -0.02450 1.78930 D15 -0.01626 -0.00026 0.00000 -0.05455 -0.05463 -0.07089 D16 -2.80942 0.00094 0.00000 0.00488 0.00368 -2.80574 D17 0.10842 -0.00004 0.00000 -0.09458 -0.09476 0.01366 D18 -1.67992 -0.00143 0.00000 -0.12603 -0.12564 -1.80556 D19 2.76241 0.00102 0.00000 -0.03532 -0.03484 2.72757 D20 1.92509 -0.00054 0.00000 -0.14372 -0.14496 1.78013 D21 0.13675 -0.00193 0.00000 -0.17517 -0.17584 -0.03910 D22 -1.70411 0.00052 0.00000 -0.08446 -0.08504 -1.78915 D23 -2.67467 0.00012 0.00000 -0.06807 -0.06888 -2.74355 D24 1.82016 -0.00127 0.00000 -0.09951 -0.09976 1.72041 D25 -0.02069 0.00118 0.00000 -0.00880 -0.00895 -0.02964 D26 -3.13227 -0.00068 0.00000 0.08366 0.08216 -3.05011 D27 -1.01939 -0.00090 0.00000 0.07189 0.07126 -0.94813 D28 1.02757 -0.00051 0.00000 0.08005 0.07942 1.10699 D29 0.84972 0.00289 0.00000 0.15523 0.15257 1.00229 D30 2.96260 0.00268 0.00000 0.14346 0.14167 3.10427 D31 -1.27363 0.00306 0.00000 0.15162 0.14983 -1.12380 D32 -1.05091 -0.00064 0.00000 0.10843 0.10771 -0.94320 D33 1.06198 -0.00085 0.00000 0.09666 0.09681 1.15879 D34 3.10893 -0.00047 0.00000 0.10482 0.10497 -3.06929 D35 0.21125 0.00219 0.00000 0.09674 0.09729 0.30854 D36 -2.90760 0.00010 0.00000 0.05640 0.05708 -2.85052 D37 3.03900 0.00102 0.00000 0.05196 0.05233 3.09133 D38 -0.07985 -0.00107 0.00000 0.01162 0.01212 -0.06773 D39 -1.32985 -0.00018 0.00000 0.04459 0.04051 -1.28934 D40 1.83449 -0.00228 0.00000 0.00425 0.00030 1.83478 D41 -1.11057 0.00033 0.00000 0.14618 0.14908 -0.96148 D42 3.06708 -0.00038 0.00000 0.11265 0.11495 -3.10116 D43 1.02236 -0.00038 0.00000 0.14007 0.14202 1.16437 D44 2.94841 0.00001 0.00000 0.11343 0.11575 3.06416 D45 0.84286 -0.00069 0.00000 0.07991 0.08161 0.92448 D46 -1.20186 -0.00070 0.00000 0.10733 0.10869 -1.09317 D47 0.82416 0.00310 0.00000 0.16056 0.15877 0.98292 D48 -1.28139 0.00240 0.00000 0.12704 0.12463 -1.15676 D49 2.95708 0.00239 0.00000 0.15445 0.15170 3.10878 D50 -3.05660 0.00089 0.00000 -0.00096 -0.00265 -3.05925 D51 0.11557 -0.00097 0.00000 0.00075 0.00012 0.11569 D52 -0.37566 0.00246 0.00000 0.07087 0.06905 -0.30661 D53 2.79651 0.00059 0.00000 0.07258 0.07183 2.86834 D54 1.31672 -0.00310 0.00000 -0.04574 -0.04036 1.27635 D55 -1.79430 -0.00496 0.00000 -0.04404 -0.03759 -1.83189 D56 2.76580 -0.00094 0.00000 0.13009 0.12929 2.89509 D57 -1.50375 -0.00040 0.00000 0.13257 0.13225 -1.37150 D58 0.56405 0.00081 0.00000 0.12429 0.12540 0.68945 D59 0.96195 0.00177 0.00000 0.12791 0.13052 1.09247 D60 2.97559 0.00231 0.00000 0.13039 0.13348 3.10907 D61 -1.23980 0.00351 0.00000 0.12211 0.12663 -1.11316 D62 -0.81173 -0.00047 0.00000 0.15913 0.15886 -0.65287 D63 1.20190 0.00006 0.00000 0.16161 0.16182 1.36372 D64 -3.01348 0.00127 0.00000 0.15333 0.15498 -2.85851 D65 -0.53755 -0.00093 0.00000 0.08960 0.08866 -0.44889 D66 -2.69320 -0.00046 0.00000 0.09044 0.09152 -2.60168 D67 1.56820 -0.00108 0.00000 0.09309 0.09378 1.66198 D68 1.20537 -0.00193 0.00000 0.09902 0.09543 1.30080 D69 -0.95029 -0.00147 0.00000 0.09986 0.09830 -0.85199 D70 -2.97207 -0.00208 0.00000 0.10251 0.10056 -2.87151 D71 2.94622 0.00012 0.00000 0.15133 0.14939 3.09562 D72 0.79057 0.00058 0.00000 0.15217 0.15226 0.94283 D73 -1.23121 -0.00004 0.00000 0.15482 0.15452 -1.07669 D74 -0.00880 0.00008 0.00000 -0.14047 -0.13930 -0.14810 D75 2.13901 0.00044 0.00000 -0.13688 -0.13732 2.00169 D76 -2.09949 -0.00014 0.00000 -0.14562 -0.14572 -2.24521 D77 -2.20668 0.00071 0.00000 -0.14659 -0.14472 -2.35140 D78 -0.05887 0.00107 0.00000 -0.14299 -0.14274 -0.20161 D79 1.98582 0.00049 0.00000 -0.15173 -0.15113 1.83468 D80 2.02962 0.00117 0.00000 -0.14713 -0.14592 1.88370 D81 -2.10575 0.00153 0.00000 -0.14353 -0.14394 -2.24970 D82 -0.06107 0.00095 0.00000 -0.15228 -0.15234 -0.21341 D83 -0.17026 0.00030 0.00000 0.00696 0.00814 -0.16211 D84 2.99901 -0.00139 0.00000 0.00814 0.01024 3.00925 D85 0.15610 0.00076 0.00000 -0.00920 -0.01027 0.14582 D86 -2.96597 -0.00085 0.00000 -0.04247 -0.04589 -3.01187 Item Value Threshold Converged? Maximum Force 0.017217 0.000450 NO RMS Force 0.002830 0.000300 NO Maximum Displacement 0.400414 0.001800 NO RMS Displacement 0.103286 0.001200 NO Predicted change in Energy=-8.258797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810065 0.804293 1.672974 2 1 0 -1.296227 1.019231 2.589143 3 6 0 -3.207640 0.732308 1.652738 4 1 0 -3.752449 0.872362 2.565138 5 6 0 -3.241624 2.859367 -0.167574 6 1 0 -3.881899 2.781885 -1.013323 7 6 0 -1.905596 2.858997 -0.182703 8 1 0 -1.272866 2.793336 -1.037188 9 6 0 -1.166810 0.879369 0.477177 10 1 0 -0.118892 1.110227 0.432756 11 6 0 -3.870340 0.780168 0.452105 12 1 0 -4.939801 0.892815 0.472230 13 6 0 -1.700255 0.131750 -0.727410 14 1 0 -1.238121 0.477457 -1.642918 15 1 0 -1.391152 -0.899662 -0.589902 16 6 0 -3.259852 0.170305 -0.818917 17 1 0 -3.579712 0.718717 -1.693394 18 1 0 -3.648072 -0.835171 -0.941107 19 6 0 -1.411677 3.529341 1.025153 20 6 0 -3.706400 3.489805 1.062869 21 8 0 -0.318948 3.814418 1.379353 22 8 0 -4.809435 3.729323 1.441000 23 8 0 -2.548337 3.765591 1.785485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072191 0.000000 3 C 1.399574 2.147715 0.000000 4 H 2.138561 2.460726 1.071870 0.000000 5 C 3.108103 3.843196 2.799834 3.417140 0.000000 6 H 3.926774 4.771834 3.429763 4.058130 1.063600 7 C 2.770284 3.382188 3.096283 3.861116 1.336115 8 H 3.404388 4.037112 3.902165 4.776529 2.153276 9 C 1.359906 2.120544 2.359779 3.323426 2.939550 10 H 2.119388 2.458537 3.342386 4.219759 3.629235 11 C 2.394960 3.354122 1.372218 2.118327 2.258839 12 H 3.353337 4.215795 2.102319 2.406343 2.675907 13 C 2.495239 3.456933 2.880622 3.949795 3.182629 14 H 3.380693 4.266994 3.847766 4.917879 3.444439 15 H 2.863487 3.714497 3.315477 4.320887 4.211046 16 C 2.951837 4.023850 2.535281 3.491040 2.766881 17 H 3.804130 4.862585 3.366782 4.264802 2.650436 18 H 3.591592 4.629541 3.062516 3.901323 3.796467 19 C 2.829182 2.959737 3.382712 3.861386 2.284769 20 C 3.343693 3.773881 2.863651 3.018268 1.458581 21 O 3.372016 3.198708 4.233046 4.674473 3.441967 22 O 4.195929 4.583171 3.404802 3.247019 2.408809 23 O 3.054011 3.123481 3.106945 3.229321 2.261930 6 7 8 9 10 6 H 0.000000 7 C 2.145146 0.000000 8 H 2.609166 1.065271 0.000000 9 C 3.634951 2.213634 2.442913 0.000000 10 H 4.364150 2.574742 2.515005 1.073965 0.000000 11 C 2.480823 2.929971 3.608006 2.705465 3.765989 12 H 2.625759 3.674399 4.397355 3.773018 4.825970 13 C 3.444493 2.788682 2.713423 1.514770 2.191828 14 H 3.563192 2.872192 2.394037 2.159033 2.441617 15 H 4.465075 3.815493 3.721867 2.086609 2.589233 16 C 2.691670 3.076986 3.297885 2.561924 3.509383 17 H 2.193280 3.108963 3.171149 3.249505 4.080572 18 H 3.625325 4.154309 4.337845 3.332843 4.257604 19 C 3.288779 1.467048 2.194133 2.717092 2.806126 20 C 2.200573 2.278654 3.288981 3.688757 4.350821 21 O 4.414253 2.422869 2.791458 3.185483 2.872058 22 O 2.789563 3.438918 4.418688 4.724395 5.466023 23 O 3.252597 2.260264 3.246473 3.456959 3.844871 11 12 13 14 15 11 C 0.000000 12 H 1.075566 0.000000 13 C 2.553619 3.537374 0.000000 14 H 3.377770 4.283551 1.082236 0.000000 15 H 3.170801 4.115095 1.085479 1.740322 0.000000 16 C 1.536269 2.238595 1.562755 2.204704 2.165483 17 H 2.165965 2.563216 2.193174 2.354528 2.937114 18 H 2.144705 2.579151 2.185085 2.832560 2.284993 19 C 3.732473 4.438992 3.833846 4.057427 4.714328 20 C 2.782452 2.935044 4.301889 4.742143 5.230625 21 O 4.762231 5.541742 4.461894 4.595030 5.220166 22 O 3.249204 3.000214 5.226043 5.730573 6.102190 23 O 3.526804 3.961890 4.498742 4.927721 5.361541 16 17 18 19 20 16 C 0.000000 17 H 1.080636 0.000000 18 H 1.084725 1.727766 0.000000 19 C 4.254346 4.471071 5.283616 0.000000 20 C 3.841822 3.910494 4.767047 2.295373 0.000000 21 O 5.173090 5.445890 6.171408 1.183547 3.417655 22 O 4.491663 4.516679 5.278049 3.428947 1.190394 23 O 4.496136 4.738119 5.459920 1.387773 1.392603 21 22 23 21 O 0.000000 22 O 4.491715 0.000000 23 O 2.266606 2.287476 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793797 -0.690720 -1.446624 2 1 0 0.241025 -1.207961 -2.205898 3 6 0 0.837721 0.708153 -1.440955 4 1 0 0.332238 1.251058 -2.214677 5 6 0 -0.382357 0.687078 1.078973 6 1 0 0.013571 1.327503 1.830200 7 6 0 -0.347164 -0.648572 1.077441 8 1 0 0.068872 -1.281075 1.826879 9 6 0 1.217849 -1.337791 -0.328222 10 1 0 1.046754 -2.391093 -0.207047 11 6 0 1.260493 1.367301 -0.314114 12 1 0 1.126195 2.433741 -0.275249 13 6 0 2.373670 -0.788521 0.482276 14 1 0 2.433647 -1.260595 1.454276 15 1 0 3.270058 -1.072198 -0.060202 16 6 0 2.341391 0.769508 0.599355 17 1 0 2.182396 1.074340 1.623842 18 1 0 3.303009 1.181842 0.313177 19 6 0 -1.434361 -1.156442 0.233462 20 6 0 -1.462708 1.138628 0.209260 21 8 0 -1.813817 -2.255133 0.010583 22 8 0 -1.857342 2.236200 -0.028729 23 8 0 -1.979810 -0.024479 -0.355656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2338546 0.9079457 0.6812334 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.9169682446 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.012519 0.000449 -0.019010 Ang= -2.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606551327 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0015 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 -0.004050021 -0.000085518 0.001342106 2 1 -0.000492723 0.000536600 -0.000421364 3 6 -0.003387879 -0.000080018 -0.002543011 4 1 -0.000659912 0.000595660 -0.000000074 5 6 -0.027607730 -0.005176615 -0.013824241 6 1 -0.001744873 -0.001335750 0.000398998 7 6 0.035056365 0.002626957 -0.014213863 8 1 -0.000852067 -0.001370366 -0.001298216 9 6 0.011986558 -0.002257967 -0.008420836 10 1 0.000506330 0.000186556 0.004180904 11 6 0.000619664 -0.009924086 -0.000468427 12 1 0.001122590 0.001662511 -0.002606483 13 6 -0.005599186 -0.005123576 0.000647005 14 1 -0.001192664 0.001432242 0.000808156 15 1 0.000181233 -0.000411804 -0.001331222 16 6 0.000550308 0.006423474 0.005009502 17 1 -0.000820090 0.000794205 -0.000128341 18 1 0.001405281 -0.000453004 0.003648946 19 6 -0.013455207 -0.006224882 -0.000497321 20 6 0.000164207 -0.001148506 0.002227554 21 8 0.013759550 0.005870599 0.005329897 22 8 0.000384564 0.004277048 0.006143222 23 8 -0.005874299 0.009186238 0.016017110 ------------------------------------------------------------------- Cartesian Forces: Max 0.035056365 RMS 0.007489165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026089798 RMS 0.003752262 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.15385 -0.01979 0.00358 0.00576 0.01101 Eigenvalues --- 0.01280 0.01777 0.01824 0.02045 0.02294 Eigenvalues --- 0.02396 0.02820 0.03145 0.03429 0.03856 Eigenvalues --- 0.04037 0.04178 0.04645 0.04759 0.04892 Eigenvalues --- 0.04930 0.05263 0.05671 0.06304 0.06611 Eigenvalues --- 0.07008 0.08116 0.08151 0.08985 0.09282 Eigenvalues --- 0.11059 0.11553 0.12837 0.13160 0.13647 Eigenvalues --- 0.15638 0.17261 0.18784 0.20679 0.22009 Eigenvalues --- 0.24341 0.26049 0.26404 0.28590 0.29327 Eigenvalues --- 0.30998 0.37659 0.37856 0.38082 0.39624 Eigenvalues --- 0.39794 0.40027 0.40188 0.40506 0.40634 Eigenvalues --- 0.40669 0.40960 0.41442 0.44983 0.58816 Eigenvalues --- 0.61253 0.70621 0.83960 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.67854 0.50008 -0.18088 0.12140 -0.10873 D23 D16 D53 R3 R5 1 -0.10353 -0.10197 0.10174 -0.10115 -0.10084 RFO step: Lambda0=3.140243165D-07 Lambda=-2.25247771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.05186062 RMS(Int)= 0.00186723 Iteration 2 RMS(Cart)= 0.00227416 RMS(Int)= 0.00067867 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00067866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02615 -0.00049 0.00000 -0.00050 -0.00050 2.02565 R2 2.64481 0.00201 0.00000 -0.01127 -0.01086 2.63395 R3 2.56985 0.00472 0.00000 0.04016 0.04002 2.60987 R4 2.02554 0.00041 0.00000 0.00108 0.00108 2.02662 R5 2.59312 -0.00405 0.00000 -0.00769 -0.00713 2.58598 R6 2.00991 0.00083 0.00000 0.00105 0.00105 2.01097 R7 2.52489 0.02609 0.00000 0.12616 0.12601 2.65090 R8 4.26859 0.00158 0.00000 0.05023 0.05066 4.31924 R9 2.75632 0.01588 0.00000 0.05460 0.05475 2.81107 R10 2.01307 0.00062 0.00000 -0.00138 -0.00138 2.01169 R11 4.18316 0.00298 0.00000 -0.14376 -0.14446 4.03870 R12 2.77232 0.01150 0.00000 0.04479 0.04484 2.81716 R13 2.02950 0.00036 0.00000 -0.00089 -0.00089 2.02860 R14 2.86250 0.00265 0.00000 0.01940 0.01955 2.88205 R15 2.03252 -0.00099 0.00000 -0.00289 -0.00289 2.02964 R16 2.90313 -0.00662 0.00000 -0.05123 -0.05132 2.85181 R17 2.04513 -0.00074 0.00000 -0.00211 -0.00211 2.04302 R18 2.05126 0.00027 0.00000 -0.00010 -0.00010 2.05116 R19 2.95318 0.00147 0.00000 0.00091 0.00085 2.95403 R20 2.04211 0.00075 0.00000 0.00194 0.00194 2.04405 R21 2.04983 -0.00049 0.00000 -0.00032 -0.00032 2.04951 R22 2.23658 0.01571 0.00000 0.03229 0.03229 2.26887 R23 2.62251 0.01087 0.00000 0.01070 0.01034 2.63286 R24 2.24952 0.00246 0.00000 0.00055 0.00055 2.25007 R25 2.63164 0.00477 0.00000 0.02200 0.02181 2.65345 A1 2.09581 -0.00109 0.00000 -0.01348 -0.01337 2.08244 A2 2.11018 -0.00109 0.00000 -0.01513 -0.01488 2.09531 A3 2.05157 0.00230 0.00000 0.02147 0.02051 2.07208 A4 2.08119 0.00012 0.00000 -0.00027 -0.00030 2.08090 A5 2.08645 0.00115 0.00000 0.00338 0.00327 2.08972 A6 2.08835 -0.00114 0.00000 -0.00643 -0.00640 2.08196 A7 2.20548 0.00153 0.00000 -0.00250 -0.00403 2.20145 A8 1.55433 -0.00082 0.00000 -0.04048 -0.04109 1.51324 A9 2.10652 0.00233 0.00000 0.04911 0.04950 2.15603 A10 1.85581 -0.00088 0.00000 -0.02699 -0.02701 1.82880 A11 1.90530 -0.00409 0.00000 -0.03214 -0.03176 1.87354 A12 1.64861 0.00293 0.00000 0.04342 0.04345 1.69206 A13 2.21808 0.00140 0.00000 -0.00723 -0.00715 2.21093 A14 1.90773 -0.00345 0.00000 0.01688 0.01596 1.92369 A15 1.90414 -0.00532 0.00000 -0.02877 -0.02879 1.87535 A16 1.55656 0.00010 0.00000 -0.02072 -0.02028 1.53627 A17 2.08129 0.00392 0.00000 0.03709 0.03710 2.11839 A18 1.62165 0.00443 0.00000 0.01019 0.01098 1.63264 A19 1.72504 0.00008 0.00000 0.00229 0.00391 1.72894 A20 2.10573 0.00001 0.00000 -0.01176 -0.01159 2.09414 A21 2.10068 -0.00511 0.00000 -0.07420 -0.07431 2.02637 A22 1.69218 -0.00089 0.00000 -0.02585 -0.02783 1.66435 A23 1.65770 0.00089 0.00000 0.06330 0.06309 1.72078 A24 2.00074 0.00513 0.00000 0.07098 0.07056 2.07131 A25 1.70895 0.00145 0.00000 -0.03271 -0.03215 1.67680 A26 2.05724 0.00045 0.00000 0.01493 0.01457 2.07181 A27 2.11546 -0.00148 0.00000 -0.00710 -0.00794 2.10752 A28 1.75736 -0.00198 0.00000 -0.01838 -0.01849 1.73887 A29 1.59863 0.00003 0.00000 0.01653 0.01645 1.61508 A30 2.04001 0.00117 0.00000 0.00572 0.00616 2.04617 A31 1.94408 -0.00051 0.00000 0.00225 0.00212 1.94621 A32 1.84206 0.00137 0.00000 0.00273 0.00346 1.84552 A33 1.96691 -0.00077 0.00000 0.00134 0.00034 1.96726 A34 1.86407 0.00004 0.00000 0.00167 0.00150 1.86558 A35 1.94845 0.00104 0.00000 0.00016 0.00099 1.94944 A36 1.89130 -0.00114 0.00000 -0.00840 -0.00866 1.88264 A37 1.93685 0.00440 0.00000 0.01767 0.01612 1.95297 A38 1.92882 -0.00139 0.00000 -0.00795 -0.00713 1.92169 A39 1.89542 -0.00259 0.00000 -0.00969 -0.00967 1.88574 A40 1.93403 -0.00013 0.00000 0.00507 0.00547 1.93949 A41 1.91867 -0.00235 0.00000 -0.00716 -0.00658 1.91210 A42 1.84764 0.00181 0.00000 0.00075 0.00046 1.84810 A43 2.30137 -0.00125 0.00000 -0.01379 -0.01332 2.28805 A44 1.82669 0.00621 0.00000 0.03491 0.03386 1.86056 A45 2.15464 -0.00492 0.00000 -0.02067 -0.02021 2.13443 A46 2.27864 0.00532 0.00000 0.02681 0.02669 2.30533 A47 1.83211 0.00512 0.00000 0.03112 0.03016 1.86227 A48 2.17230 -0.01042 0.00000 -0.05715 -0.05715 2.11514 A49 1.94239 -0.00166 0.00000 -0.01803 -0.01926 1.92313 D1 -0.02380 0.00020 0.00000 -0.00414 -0.00434 -0.02814 D2 2.86866 0.00063 0.00000 -0.02002 -0.02026 2.84840 D3 -2.92635 -0.00019 0.00000 0.03057 0.03093 -2.89542 D4 -0.03390 0.00023 0.00000 0.01469 0.01502 -0.01888 D5 -1.75643 0.00082 0.00000 0.05006 0.04981 -1.70662 D6 0.05114 -0.00019 0.00000 0.01693 0.01565 0.06679 D7 2.76188 0.00112 0.00000 -0.00646 -0.00532 2.75656 D8 1.14406 0.00123 0.00000 0.01533 0.01453 1.15858 D9 2.95162 0.00022 0.00000 -0.01780 -0.01962 2.93200 D10 -0.62082 0.00152 0.00000 -0.04118 -0.04060 -0.66142 D11 -1.10212 -0.00155 0.00000 -0.00579 -0.00594 -1.10807 D12 -2.96231 -0.00023 0.00000 0.03062 0.03070 -2.93161 D13 0.58602 -0.00091 0.00000 -0.00814 -0.00793 0.57810 D14 1.78930 -0.00094 0.00000 -0.02084 -0.02099 1.76831 D15 -0.07089 0.00038 0.00000 0.01557 0.01566 -0.05523 D16 -2.80574 -0.00030 0.00000 -0.02319 -0.02297 -2.82871 D17 0.01366 -0.00025 0.00000 0.02678 0.02645 0.04011 D18 -1.80556 0.00184 0.00000 0.04450 0.04441 -1.76116 D19 2.72757 0.00046 0.00000 0.03795 0.03778 2.76535 D20 1.78013 -0.00136 0.00000 -0.04955 -0.04994 1.73019 D21 -0.03910 0.00073 0.00000 -0.03183 -0.03198 -0.07107 D22 -1.78915 -0.00065 0.00000 -0.03838 -0.03860 -1.82775 D23 -2.74355 0.00007 0.00000 -0.02372 -0.02350 -2.76705 D24 1.72041 0.00216 0.00000 -0.00599 -0.00554 1.71487 D25 -0.02964 0.00078 0.00000 -0.01255 -0.01216 -0.04180 D26 -3.05011 0.00070 0.00000 0.01072 0.01068 -3.03943 D27 -0.94813 0.00107 0.00000 0.01161 0.01233 -0.93580 D28 1.10699 0.00202 0.00000 0.01885 0.01978 1.12677 D29 1.00229 -0.00045 0.00000 0.03344 0.03257 1.03486 D30 3.10427 -0.00007 0.00000 0.03433 0.03422 3.13850 D31 -1.12380 0.00087 0.00000 0.04157 0.04168 -1.08212 D32 -0.94320 0.00305 0.00000 0.05791 0.05738 -0.88582 D33 1.15879 0.00343 0.00000 0.05879 0.05903 1.21782 D34 -3.06929 0.00437 0.00000 0.06603 0.06649 -3.00280 D35 0.30854 -0.00030 0.00000 -0.11587 -0.11633 0.19221 D36 -2.85052 0.00054 0.00000 -0.06639 -0.06633 -2.91685 D37 3.09133 -0.00069 0.00000 -0.08068 -0.08116 3.01016 D38 -0.06773 0.00015 0.00000 -0.03120 -0.03117 -0.09890 D39 -1.28934 -0.00131 0.00000 -0.09914 -0.10048 -1.38982 D40 1.83478 -0.00047 0.00000 -0.04966 -0.05049 1.78430 D41 -0.96148 0.00238 0.00000 0.04488 0.04455 -0.91693 D42 -3.10116 0.00258 0.00000 0.06335 0.06274 -3.03842 D43 1.16437 -0.00267 0.00000 -0.01619 -0.01589 1.14848 D44 3.06416 0.00173 0.00000 0.05740 0.05721 3.12137 D45 0.92448 0.00193 0.00000 0.07587 0.07540 0.99988 D46 -1.09317 -0.00332 0.00000 -0.00368 -0.00323 -1.09640 D47 0.98292 -0.00225 0.00000 0.02118 0.02103 1.00395 D48 -1.15676 -0.00205 0.00000 0.03965 0.03922 -1.11754 D49 3.10878 -0.00730 0.00000 -0.03989 -0.03941 3.06937 D50 -3.05925 -0.00010 0.00000 0.06864 0.06841 -2.99085 D51 0.11569 -0.00139 0.00000 0.05329 0.05348 0.16917 D52 -0.30661 0.00007 0.00000 0.06794 0.06766 -0.23895 D53 2.86834 -0.00122 0.00000 0.05259 0.05273 2.92107 D54 1.27635 0.00290 0.00000 0.05201 0.05275 1.32910 D55 -1.83189 0.00160 0.00000 0.03666 0.03782 -1.79407 D56 2.89509 -0.00153 0.00000 0.08377 0.08255 2.97764 D57 -1.37150 -0.00096 0.00000 0.08841 0.08737 -1.28413 D58 0.68945 -0.00191 0.00000 0.08067 0.07922 0.76867 D59 1.09247 -0.00101 0.00000 0.05856 0.06024 1.15270 D60 3.10907 -0.00044 0.00000 0.06320 0.06505 -3.10907 D61 -1.11316 -0.00139 0.00000 0.05547 0.05691 -1.05626 D62 -0.65287 -0.00132 0.00000 0.04487 0.04327 -0.60961 D63 1.36372 -0.00075 0.00000 0.04951 0.04809 1.41181 D64 -2.85851 -0.00170 0.00000 0.04178 0.03994 -2.81857 D65 -0.44889 0.00104 0.00000 0.05088 0.05063 -0.39827 D66 -2.60168 -0.00090 0.00000 0.03762 0.03732 -2.56436 D67 1.66198 -0.00081 0.00000 0.04672 0.04613 1.70811 D68 1.30080 0.00257 0.00000 0.02165 0.02190 1.32269 D69 -0.85199 0.00063 0.00000 0.00839 0.00859 -0.84340 D70 -2.87151 0.00071 0.00000 0.01749 0.01740 -2.85411 D71 3.09562 0.00052 0.00000 0.01040 0.01061 3.10623 D72 0.94283 -0.00142 0.00000 -0.00286 -0.00269 0.94014 D73 -1.07669 -0.00134 0.00000 0.00624 0.00611 -1.07057 D74 -0.14810 -0.00140 0.00000 -0.09514 -0.09602 -0.24413 D75 2.00169 -0.00017 0.00000 -0.08929 -0.08972 1.91197 D76 -2.24521 0.00054 0.00000 -0.08970 -0.08991 -2.33512 D77 -2.35140 -0.00094 0.00000 -0.09937 -0.09996 -2.45136 D78 -0.20161 0.00029 0.00000 -0.09352 -0.09366 -0.29526 D79 1.83468 0.00100 0.00000 -0.09393 -0.09385 1.74083 D80 1.88370 -0.00089 0.00000 -0.09631 -0.09703 1.78667 D81 -2.24970 0.00034 0.00000 -0.09046 -0.09073 -2.34043 D82 -0.21341 0.00106 0.00000 -0.09087 -0.09092 -0.30433 D83 -0.16211 0.00126 0.00000 -0.07496 -0.07508 -0.23720 D84 3.00925 0.00004 0.00000 -0.08870 -0.08843 2.92082 D85 0.14582 -0.00119 0.00000 0.06664 0.06631 0.21213 D86 -3.01187 -0.00023 0.00000 0.11324 0.11062 -2.90124 Item Value Threshold Converged? Maximum Force 0.026090 0.000450 NO RMS Force 0.003752 0.000300 NO Maximum Displacement 0.234829 0.001800 NO RMS Displacement 0.051866 0.001200 NO Predicted change in Energy=-1.091361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832600 0.823346 1.633645 2 1 0 -1.342762 1.075385 2.553189 3 6 0 -3.221540 0.709282 1.609267 4 1 0 -3.774524 0.850142 2.517285 5 6 0 -3.284947 2.864991 -0.153559 6 1 0 -3.933039 2.759264 -0.990955 7 6 0 -1.882630 2.846569 -0.185347 8 1 0 -1.267305 2.759025 -1.049612 9 6 0 -1.154767 0.935485 0.435582 10 1 0 -0.118602 1.216037 0.429616 11 6 0 -3.883519 0.732803 0.411825 12 1 0 -4.952081 0.841063 0.415140 13 6 0 -1.693366 0.099749 -0.720892 14 1 0 -1.217463 0.362729 -1.655329 15 1 0 -1.410746 -0.924788 -0.500440 16 6 0 -3.251758 0.154369 -0.830637 17 1 0 -3.561783 0.716159 -1.701427 18 1 0 -3.641220 -0.848208 -0.969974 19 6 0 -1.398499 3.533975 1.045714 20 6 0 -3.691174 3.510573 1.123554 21 8 0 -0.296084 3.874536 1.377704 22 8 0 -4.751670 3.853589 1.542382 23 8 0 -2.514088 3.730157 1.856954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071927 0.000000 3 C 1.393828 2.134204 0.000000 4 H 2.133684 2.442435 1.072441 0.000000 5 C 3.077617 3.781701 2.785437 3.381229 0.000000 6 H 3.879194 4.701696 3.386711 3.997201 1.064158 7 C 2.721152 3.305772 3.095370 3.856060 1.402798 8 H 3.356529 3.977501 3.884601 4.759489 2.210208 9 C 1.381082 2.130534 2.387521 3.347222 2.933897 10 H 2.131123 2.455182 3.358066 4.225874 3.617304 11 C 2.388998 3.340397 1.368444 2.111542 2.285645 12 H 3.349064 4.201589 2.106675 2.409510 2.683103 13 C 2.467149 3.434297 2.852453 3.921747 3.240611 14 H 3.377560 4.270270 3.846298 4.918012 3.576467 15 H 2.790744 3.651023 3.224907 4.224274 4.242096 16 C 2.921340 3.992846 2.502394 3.459186 2.794102 17 H 3.758227 4.811949 3.328139 4.226197 2.662708 18 H 3.583857 4.625560 3.042103 3.881126 3.818548 19 C 2.807422 2.884485 3.408807 3.874787 2.333341 20 C 3.306914 3.672743 2.881615 3.004551 1.487554 21 O 3.425806 3.211315 4.316334 4.748173 3.506743 22 O 4.208523 4.512294 3.497490 3.305441 2.450473 23 O 2.993968 2.984051 3.112478 3.212354 2.320539 6 7 8 9 10 6 H 0.000000 7 C 2.204723 0.000000 8 H 2.666380 1.064539 0.000000 9 C 3.616625 2.137190 2.354521 0.000000 10 H 4.353103 2.479639 2.426612 1.073492 0.000000 11 C 2.465114 2.971225 3.617451 2.736372 3.795845 12 H 2.587479 3.715396 4.404731 3.798543 4.848024 13 C 3.487419 2.804933 2.713178 1.525115 2.247143 14 H 3.682272 2.961884 2.472168 2.168845 2.506516 15 H 4.491637 3.813803 3.727284 2.098161 2.667916 16 C 2.697281 3.088504 3.281805 2.571153 3.540063 17 H 2.194740 3.107523 3.140509 3.226242 4.080039 18 H 3.619317 4.166492 4.319022 3.367432 4.316110 19 C 3.342467 1.490778 2.237890 2.680265 2.718557 20 C 2.257014 2.329153 3.341051 3.679368 4.302293 21 O 4.481274 2.452951 2.842445 3.203584 2.828071 22 O 2.878454 3.497216 4.478538 4.762147 5.446122 23 O 3.326656 2.313106 3.308428 3.417345 3.754524 11 12 13 14 15 11 C 0.000000 12 H 1.074037 0.000000 13 C 2.545698 3.529779 0.000000 14 H 3.393809 4.296861 1.081117 0.000000 15 H 3.113590 4.061720 1.085426 1.740352 0.000000 16 C 1.509113 2.216891 1.563206 2.204969 2.159383 17 H 2.137668 2.535426 2.198270 2.371260 2.960073 18 H 2.113688 2.547652 2.180550 2.794759 2.280645 19 C 3.797855 4.503038 3.873210 4.169557 4.719249 20 C 2.873945 3.036120 4.361988 4.873434 5.245011 21 O 4.865500 5.639751 4.539330 4.730857 5.272893 22 O 3.430910 3.222755 5.344805 5.907798 6.178007 23 O 3.598314 4.045924 4.527553 5.035567 5.333215 16 17 18 19 20 16 C 0.000000 17 H 1.081665 0.000000 18 H 1.084553 1.728750 0.000000 19 C 4.286841 4.490732 5.319429 0.000000 20 C 3.908460 3.975678 4.835735 2.294115 0.000000 21 O 5.239506 5.488277 6.245465 1.200632 3.423988 22 O 4.643833 4.667075 5.445358 3.404788 1.190683 23 O 4.533604 4.779532 5.497579 1.393247 1.404145 21 22 23 21 O 0.000000 22 O 4.458677 0.000000 23 O 2.273778 2.262954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774359 -0.642772 -1.423411 2 1 0 0.168269 -1.113900 -2.171556 3 6 0 0.877250 0.747121 -1.404241 4 1 0 0.368856 1.320227 -2.154717 5 6 0 -0.356097 0.721349 1.093128 6 1 0 0.081549 1.349771 1.832036 7 6 0 -0.315035 -0.680655 1.069871 8 1 0 0.127213 -1.316033 1.800594 9 6 0 1.173468 -1.353255 -0.308371 10 1 0 0.928775 -2.394735 -0.219888 11 6 0 1.346132 1.377554 -0.283820 12 1 0 1.237724 2.443421 -0.208119 13 6 0 2.408569 -0.827574 0.415618 14 1 0 2.559663 -1.332548 1.359539 15 1 0 3.252233 -1.083508 -0.217531 16 6 0 2.391888 0.726054 0.587594 17 1 0 2.238389 1.002129 1.622107 18 1 0 3.359119 1.132165 0.312286 19 6 0 -1.446409 -1.146961 0.218419 20 6 0 -1.475528 1.146957 0.210775 21 8 0 -1.885062 -2.247210 0.022068 22 8 0 -1.969530 2.210635 0.005158 23 8 0 -1.969580 -0.015162 -0.403241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2456386 0.8836809 0.6649364 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.0441713543 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007050 -0.003049 0.003247 Ang= -0.96 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.605891306 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001386122 0.002475677 0.001194130 2 1 -0.000211756 -0.000851945 0.000684072 3 6 0.004524946 0.000050825 0.006864147 4 1 0.000576894 -0.000710439 0.000631362 5 6 0.025490935 -0.008061341 0.007920927 6 1 -0.001938984 0.005044457 0.001761608 7 6 -0.022361675 -0.001438957 0.006796542 8 1 -0.000432591 0.005670049 -0.001932093 9 6 -0.010966129 -0.002061064 0.001804097 10 1 0.000754535 -0.004307606 0.000478072 11 6 0.000063297 0.006368700 -0.000075323 12 1 0.000071184 0.000121239 -0.001479155 13 6 0.001411666 -0.002135563 0.000858730 14 1 -0.001629108 0.001986735 -0.000905111 15 1 0.000872204 0.000397314 -0.001100242 16 6 0.002453745 0.003322559 -0.005498884 17 1 0.000500677 -0.000289115 -0.001104628 18 1 0.002145316 -0.001378253 0.001653194 19 6 0.012156683 0.004539717 0.002360497 20 6 0.001266078 0.003361570 -0.005430841 21 8 -0.013446420 -0.006553896 -0.004929811 22 8 -0.003206358 -0.003974446 -0.000115956 23 8 0.000518739 -0.001576217 -0.010435337 ------------------------------------------------------------------- Cartesian Forces: Max 0.025490935 RMS 0.005824399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019191060 RMS 0.002853589 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.15375 -0.00338 0.00432 0.00775 0.01116 Eigenvalues --- 0.01316 0.01786 0.01823 0.02110 0.02332 Eigenvalues --- 0.02527 0.02906 0.03150 0.03446 0.03865 Eigenvalues --- 0.04029 0.04186 0.04654 0.04859 0.04904 Eigenvalues --- 0.04996 0.05293 0.05630 0.06310 0.06642 Eigenvalues --- 0.07037 0.08135 0.08287 0.09004 0.09529 Eigenvalues --- 0.11098 0.11634 0.13040 0.13157 0.13816 Eigenvalues --- 0.15669 0.17110 0.18763 0.20659 0.22025 Eigenvalues --- 0.25289 0.26081 0.26982 0.28457 0.30451 Eigenvalues --- 0.31580 0.37706 0.37922 0.38490 0.39665 Eigenvalues --- 0.39794 0.40037 0.40197 0.40507 0.40651 Eigenvalues --- 0.40671 0.40966 0.41578 0.45098 0.58857 Eigenvalues --- 0.61283 0.71580 0.84646 Eigenvectors required to have negative eigenvalues: R8 R11 R7 R22 R24 1 0.67521 0.50833 -0.18458 0.12013 -0.10864 R3 D16 D53 D23 R5 1 -0.10338 -0.10167 0.10105 -0.10036 -0.09970 RFO step: Lambda0=4.581305546D-05 Lambda=-6.26115007D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06313578 RMS(Int)= 0.00264345 Iteration 2 RMS(Cart)= 0.00317154 RMS(Int)= 0.00074007 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00074005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02565 0.00029 0.00000 0.00048 0.00048 2.02613 R2 2.63395 -0.00408 0.00000 0.01093 0.01156 2.64552 R3 2.60987 -0.00053 0.00000 -0.02055 -0.02057 2.58930 R4 2.02662 0.00014 0.00000 -0.00060 -0.00060 2.02602 R5 2.58598 0.00651 0.00000 0.00006 0.00070 2.58669 R6 2.01097 -0.00071 0.00000 0.00130 0.00130 2.01227 R7 2.65090 -0.01919 0.00000 -0.04760 -0.04798 2.60292 R8 4.31924 -0.00445 0.00000 -0.07870 -0.07817 4.24107 R9 2.81107 -0.00881 0.00000 -0.00370 -0.00357 2.80750 R10 2.01169 0.00085 0.00000 0.00011 0.00011 2.01180 R11 4.03870 0.00359 0.00000 0.18192 0.18128 4.21998 R12 2.81716 -0.00724 0.00000 -0.01778 -0.01801 2.79915 R13 2.02860 -0.00040 0.00000 0.00007 0.00007 2.02867 R14 2.88205 -0.00262 0.00000 -0.00925 -0.00964 2.87241 R15 2.02964 -0.00006 0.00000 0.00065 0.00065 2.03029 R16 2.85181 0.00320 0.00000 0.01081 0.01085 2.86266 R17 2.04302 0.00055 0.00000 0.00122 0.00122 2.04424 R18 2.05116 -0.00037 0.00000 -0.00002 -0.00002 2.05114 R19 2.95403 -0.00652 0.00000 -0.00490 -0.00534 2.94869 R20 2.04405 0.00060 0.00000 -0.00073 -0.00073 2.04332 R21 2.04951 0.00029 0.00000 0.00053 0.00053 2.05004 R22 2.26887 -0.01557 0.00000 -0.01467 -0.01467 2.25420 R23 2.63286 -0.00524 0.00000 -0.00084 -0.00081 2.63204 R24 2.25007 0.00167 0.00000 0.00249 0.00249 2.25255 R25 2.65345 -0.00456 0.00000 -0.01890 -0.01864 2.63481 A1 2.08244 0.00010 0.00000 0.00230 0.00275 2.08519 A2 2.09531 0.00163 0.00000 0.00088 0.00123 2.09653 A3 2.07208 -0.00164 0.00000 0.00415 0.00291 2.07499 A4 2.08090 0.00067 0.00000 0.00022 0.00043 2.08132 A5 2.08972 -0.00281 0.00000 -0.00537 -0.00578 2.08394 A6 2.08196 0.00212 0.00000 0.00775 0.00798 2.08993 A7 2.20145 0.00015 0.00000 0.00687 0.00517 2.20662 A8 1.51324 0.00082 0.00000 0.03877 0.03808 1.55133 A9 2.15603 -0.00420 0.00000 -0.02871 -0.02820 2.12783 A10 1.82880 0.00144 0.00000 0.04118 0.04040 1.86920 A11 1.87354 0.00380 0.00000 0.00524 0.00508 1.87863 A12 1.69206 -0.00230 0.00000 -0.03995 -0.03920 1.65286 A13 2.21093 -0.00120 0.00000 0.00948 0.00979 2.22072 A14 1.92369 0.00064 0.00000 -0.03457 -0.03570 1.88799 A15 1.87535 0.00232 0.00000 0.01443 0.01386 1.88922 A16 1.53627 0.00184 0.00000 0.00976 0.01035 1.54662 A17 2.11839 -0.00168 0.00000 -0.01803 -0.01784 2.10055 A18 1.63264 -0.00172 0.00000 0.00675 0.00769 1.64033 A19 1.72894 0.00053 0.00000 -0.02785 -0.02653 1.70241 A20 2.09414 -0.00212 0.00000 -0.00157 -0.00125 2.09289 A21 2.02637 0.00508 0.00000 0.05193 0.04967 2.07604 A22 1.66435 0.00236 0.00000 0.04068 0.04025 1.70460 A23 1.72078 -0.00221 0.00000 -0.06481 -0.06448 1.65630 A24 2.07131 -0.00337 0.00000 -0.02835 -0.02765 2.04365 A25 1.67680 0.00149 0.00000 0.02702 0.02755 1.70434 A26 2.07181 0.00004 0.00000 -0.00062 -0.00050 2.07131 A27 2.10752 0.00150 0.00000 -0.00448 -0.00581 2.10171 A28 1.73887 0.00020 0.00000 -0.00301 -0.00305 1.73582 A29 1.61508 -0.00206 0.00000 0.00747 0.00723 1.62231 A30 2.04617 -0.00140 0.00000 -0.00647 -0.00596 2.04021 A31 1.94621 0.00125 0.00000 -0.01238 -0.01126 1.93494 A32 1.84552 -0.00008 0.00000 0.00723 0.00829 1.85381 A33 1.96726 -0.00114 0.00000 0.00916 0.00533 1.97259 A34 1.86558 0.00007 0.00000 -0.00097 -0.00147 1.86411 A35 1.94944 -0.00127 0.00000 -0.01044 -0.00926 1.94018 A36 1.88264 0.00133 0.00000 0.00879 0.00971 1.89235 A37 1.95297 -0.00069 0.00000 0.01128 0.00806 1.96103 A38 1.92169 0.00048 0.00000 0.00779 0.00898 1.93067 A39 1.88574 0.00107 0.00000 -0.01494 -0.01412 1.87162 A40 1.93949 0.00008 0.00000 -0.00539 -0.00469 1.93481 A41 1.91210 -0.00140 0.00000 -0.00786 -0.00675 1.90534 A42 1.84810 0.00053 0.00000 0.00844 0.00798 1.85608 A43 2.28805 -0.00035 0.00000 0.00209 0.00281 2.29086 A44 1.86056 -0.00298 0.00000 -0.00271 -0.00418 1.85638 A45 2.13443 0.00333 0.00000 0.00074 0.00146 2.13590 A46 2.30533 -0.00144 0.00000 -0.01122 -0.01097 2.29436 A47 1.86227 -0.00342 0.00000 -0.00235 -0.00339 1.85888 A48 2.11514 0.00488 0.00000 0.01454 0.01479 2.12993 A49 1.92313 0.00030 0.00000 0.00851 0.00715 1.93028 D1 -0.02814 -0.00022 0.00000 0.01595 0.01596 -0.01219 D2 2.84840 -0.00001 0.00000 0.02818 0.02849 2.87689 D3 -2.89542 -0.00085 0.00000 -0.01366 -0.01360 -2.90902 D4 -0.01888 -0.00064 0.00000 -0.00143 -0.00106 -0.01995 D5 -1.70662 -0.00164 0.00000 -0.04513 -0.04575 -1.75237 D6 0.06679 0.00090 0.00000 -0.01455 -0.01484 0.05195 D7 2.75656 -0.00086 0.00000 0.02962 0.03093 2.78749 D8 1.15858 -0.00125 0.00000 -0.01507 -0.01575 1.14283 D9 2.93200 0.00129 0.00000 0.01551 0.01516 2.94716 D10 -0.66142 -0.00047 0.00000 0.05969 0.06093 -0.60048 D11 -1.10807 0.00080 0.00000 -0.01391 -0.01401 -1.12208 D12 -2.93161 -0.00033 0.00000 -0.02626 -0.02678 -2.95839 D13 0.57810 -0.00045 0.00000 0.01060 0.01020 0.58830 D14 1.76831 0.00079 0.00000 -0.00282 -0.00258 1.76573 D15 -0.05523 -0.00034 0.00000 -0.01517 -0.01534 -0.07058 D16 -2.82871 -0.00047 0.00000 0.02169 0.02164 -2.80707 D17 0.04011 0.00029 0.00000 -0.03741 -0.03773 0.00237 D18 -1.76116 -0.00210 0.00000 -0.02653 -0.02658 -1.78774 D19 2.76535 -0.00141 0.00000 -0.02699 -0.02698 2.73837 D20 1.73019 0.00251 0.00000 0.04652 0.04608 1.77627 D21 -0.07107 0.00011 0.00000 0.05740 0.05723 -0.01384 D22 -1.82775 0.00081 0.00000 0.05694 0.05682 -1.77092 D23 -2.76705 0.00180 0.00000 0.01985 0.01983 -2.74722 D24 1.71487 -0.00059 0.00000 0.03074 0.03098 1.74585 D25 -0.04180 0.00010 0.00000 0.03028 0.03058 -0.01123 D26 -3.03943 0.00142 0.00000 -0.02239 -0.02217 -3.06161 D27 -0.93580 0.00189 0.00000 -0.01669 -0.01607 -0.95187 D28 1.12677 0.00004 0.00000 -0.02213 -0.02106 1.10571 D29 1.03486 0.00085 0.00000 -0.04573 -0.04701 0.98786 D30 3.13850 0.00132 0.00000 -0.04003 -0.04090 3.09759 D31 -1.08212 -0.00053 0.00000 -0.04547 -0.04589 -1.12801 D32 -0.88582 -0.00275 0.00000 -0.04759 -0.04762 -0.93344 D33 1.21782 -0.00228 0.00000 -0.04189 -0.04152 1.17629 D34 -3.00280 -0.00413 0.00000 -0.04733 -0.04651 -3.04931 D35 0.19221 0.00164 0.00000 0.10763 0.10744 0.29965 D36 -2.91685 0.00039 0.00000 0.07122 0.07115 -2.84570 D37 3.01016 0.00115 0.00000 0.06041 0.06054 3.07070 D38 -0.09890 -0.00010 0.00000 0.02401 0.02425 -0.07465 D39 -1.38982 0.00272 0.00000 0.09109 0.09047 -1.29936 D40 1.78430 0.00148 0.00000 0.05468 0.05418 1.83848 D41 -0.91693 -0.00240 0.00000 -0.05268 -0.05265 -0.96959 D42 -3.03842 -0.00090 0.00000 -0.05521 -0.05515 -3.09357 D43 1.14848 0.00246 0.00000 -0.02262 -0.02208 1.12640 D44 3.12137 -0.00206 0.00000 -0.05874 -0.05902 3.06235 D45 0.99988 -0.00056 0.00000 -0.06128 -0.06152 0.93836 D46 -1.09640 0.00280 0.00000 -0.02868 -0.02845 -1.12485 D47 1.00395 -0.00047 0.00000 -0.04116 -0.04179 0.96216 D48 -1.11754 0.00103 0.00000 -0.04370 -0.04428 -1.16182 D49 3.06937 0.00439 0.00000 -0.01111 -0.01122 3.05815 D50 -2.99085 -0.00021 0.00000 -0.06834 -0.06862 -3.05946 D51 0.16917 -0.00018 0.00000 -0.07583 -0.07598 0.09319 D52 -0.23895 -0.00174 0.00000 -0.05124 -0.05151 -0.29046 D53 2.92107 -0.00171 0.00000 -0.05874 -0.05887 2.86220 D54 1.32910 -0.00073 0.00000 -0.03677 -0.03606 1.29304 D55 -1.79407 -0.00069 0.00000 -0.04427 -0.04342 -1.83749 D56 2.97764 -0.00012 0.00000 -0.15851 -0.15971 2.81793 D57 -1.28413 0.00054 0.00000 -0.16174 -0.16242 -1.44656 D58 0.76867 0.00149 0.00000 -0.14170 -0.14243 0.62624 D59 1.15270 -0.00097 0.00000 -0.10588 -0.10482 1.04789 D60 -3.10907 -0.00031 0.00000 -0.10911 -0.10753 3.06659 D61 -1.05626 0.00064 0.00000 -0.08907 -0.08754 -1.14380 D62 -0.60961 -0.00155 0.00000 -0.10805 -0.10879 -0.71839 D63 1.41181 -0.00089 0.00000 -0.11129 -0.11150 1.30031 D64 -2.81857 0.00005 0.00000 -0.09125 -0.09151 -2.91008 D65 -0.39827 0.00024 0.00000 -0.09381 -0.09416 -0.49243 D66 -2.56436 0.00027 0.00000 -0.10061 -0.10061 -2.66496 D67 1.70811 -0.00121 0.00000 -0.10648 -0.10691 1.60120 D68 1.32269 0.00092 0.00000 -0.05822 -0.05837 1.26432 D69 -0.84340 0.00096 0.00000 -0.06502 -0.06482 -0.90821 D70 -2.85411 -0.00052 0.00000 -0.07089 -0.07112 -2.92523 D71 3.10623 -0.00017 0.00000 -0.05865 -0.05893 3.04731 D72 0.94014 -0.00013 0.00000 -0.06545 -0.06537 0.87477 D73 -1.07057 -0.00162 0.00000 -0.07132 -0.07168 -1.14225 D74 -0.24413 0.00046 0.00000 0.15423 0.15393 -0.09019 D75 1.91197 0.00065 0.00000 0.16863 0.16809 2.08006 D76 -2.33512 0.00049 0.00000 0.17098 0.17098 -2.16414 D77 -2.45136 0.00073 0.00000 0.17208 0.17230 -2.27906 D78 -0.29526 0.00091 0.00000 0.18648 0.18646 -0.10881 D79 1.74083 0.00075 0.00000 0.18883 0.18935 1.93018 D80 1.78667 0.00055 0.00000 0.17378 0.17345 1.96012 D81 -2.34043 0.00073 0.00000 0.18818 0.18761 -2.15281 D82 -0.30433 0.00057 0.00000 0.19053 0.19050 -0.11383 D83 -0.23720 0.00032 0.00000 0.09340 0.09347 -0.14372 D84 2.92082 0.00039 0.00000 0.08670 0.08690 3.00772 D85 0.21213 -0.00011 0.00000 -0.07459 -0.07487 0.13726 D86 -2.90124 -0.00107 0.00000 -0.10564 -0.10642 -3.00766 Item Value Threshold Converged? Maximum Force 0.019191 0.000450 NO RMS Force 0.002854 0.000300 NO Maximum Displacement 0.296290 0.001800 NO RMS Displacement 0.062946 0.001200 NO Predicted change in Energy=-4.883084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.814586 0.795887 1.649445 2 1 0 -1.304731 1.010531 2.567894 3 6 0 -3.213495 0.744213 1.634015 4 1 0 -3.753912 0.909311 2.545137 5 6 0 -3.249210 2.848592 -0.182253 6 1 0 -3.879988 2.761499 -1.035733 7 6 0 -1.871999 2.871951 -0.181953 8 1 0 -1.226443 2.809332 -1.026174 9 6 0 -1.141415 0.861033 0.457793 10 1 0 -0.090625 1.080584 0.447819 11 6 0 -3.874212 0.783626 0.435867 12 1 0 -4.940460 0.915521 0.439182 13 6 0 -1.706919 0.127920 -0.747694 14 1 0 -1.282941 0.511858 -1.665870 15 1 0 -1.378469 -0.902646 -0.657230 16 6 0 -3.266429 0.145989 -0.796529 17 1 0 -3.617836 0.638489 -1.692700 18 1 0 -3.633126 -0.873845 -0.844835 19 6 0 -1.419887 3.544882 1.057745 20 6 0 -3.710679 3.496253 1.072649 21 8 0 -0.329901 3.849175 1.434941 22 8 0 -4.803671 3.757002 1.470446 23 8 0 -2.565234 3.789077 1.811725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072181 0.000000 3 C 1.399948 2.141596 0.000000 4 H 2.139185 2.451378 1.072124 0.000000 5 C 3.102718 3.837026 2.780021 3.384404 0.000000 6 H 3.916593 4.762769 3.411922 4.033500 1.064845 7 C 2.769000 3.368729 3.102358 3.851048 1.377409 8 H 3.399826 4.019843 3.910205 4.769952 2.192106 9 C 1.370197 2.121686 2.385511 3.344321 2.966960 10 H 2.120613 2.444111 3.357458 4.224660 3.674166 11 C 2.390602 3.346528 1.368816 2.116432 2.244278 12 H 3.354122 4.214139 2.106984 2.417225 2.642589 13 C 2.490792 3.454545 2.884809 3.955184 3.178118 14 H 3.369664 4.263087 3.830179 4.898596 3.395240 15 H 2.897579 3.750615 3.365899 4.379620 4.218656 16 C 2.917705 3.989365 2.503641 3.462229 2.771586 17 H 3.800844 4.862256 3.352865 4.248661 2.702201 18 H 3.509490 4.540817 2.989799 3.832250 3.800387 19 C 2.839520 2.952413 3.375332 3.821811 2.317075 20 C 3.349602 3.768707 2.852376 2.976971 1.485664 21 O 3.401892 3.208079 4.242114 4.647492 3.484084 22 O 4.211279 4.581492 3.410617 3.219673 2.443966 23 O 3.090145 3.143402 3.118176 3.200609 2.308307 6 7 8 9 10 6 H 0.000000 7 C 2.184756 0.000000 8 H 2.653993 1.064600 0.000000 9 C 3.652695 2.233119 2.450563 0.000000 10 H 4.402916 2.603632 2.539942 1.073527 0.000000 11 C 2.465283 2.958320 3.640292 2.733981 3.795241 12 H 2.589906 3.691732 4.419017 3.799482 4.852651 13 C 3.426504 2.806602 2.738316 1.520015 2.224685 14 H 3.493224 2.849393 2.385538 2.156826 2.492538 15 H 4.452732 3.836280 3.733365 2.100008 2.610149 16 C 2.697140 3.122980 3.362688 2.569104 3.536608 17 H 2.237745 3.212266 3.297813 3.287371 4.149516 18 H 3.648714 4.191893 4.403499 3.303826 4.247359 19 C 3.323919 1.481247 2.218372 2.764152 2.865608 20 C 2.239152 2.311822 3.323905 3.731427 4.396664 21 O 4.459864 2.438725 2.818182 3.246901 2.949026 22 O 2.850465 3.479718 4.464051 4.777470 5.515594 23 O 3.300380 2.301401 3.287238 3.526165 3.914059 11 12 13 14 15 11 C 0.000000 12 H 1.074381 0.000000 13 C 2.554980 3.533380 0.000000 14 H 3.347513 4.239297 1.081764 0.000000 15 H 3.204233 4.146762 1.085417 1.739914 0.000000 16 C 1.514854 2.218455 1.560379 2.196324 2.164124 17 H 2.148859 2.524085 2.192104 2.338480 2.908962 18 H 2.108443 2.561182 2.173302 2.849147 2.262632 19 C 3.746328 4.437409 3.875257 4.078733 4.766903 20 C 2.791160 2.928109 4.321384 4.722289 5.270863 21 O 4.791437 5.554738 4.528554 4.654138 5.296836 22 O 3.282561 3.025926 5.261201 5.723895 6.162088 23 O 3.555157 3.972770 4.548779 4.947536 5.432901 16 17 18 19 20 16 C 0.000000 17 H 1.081279 0.000000 18 H 1.084833 1.733858 0.000000 19 C 4.289582 4.565418 5.295600 0.000000 20 C 3.862052 3.977762 4.772894 2.291356 0.000000 21 O 5.226493 5.558880 6.198031 1.192871 3.418401 22 O 4.532295 4.597480 5.308054 3.415452 1.192000 23 O 4.535058 4.828578 5.471796 1.392816 1.394282 21 22 23 21 O 0.000000 22 O 4.474860 0.000000 23 O 2.267662 2.264531 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805697 -0.689984 -1.431026 2 1 0 0.245316 -1.203527 -2.187214 3 6 0 0.830995 0.709716 -1.423724 4 1 0 0.297684 1.247287 -2.182702 5 6 0 -0.349484 0.695950 1.093178 6 1 0 0.065530 1.327582 1.843311 7 6 0 -0.343202 -0.681436 1.088363 8 1 0 0.071391 -1.326355 1.826986 9 6 0 1.245978 -1.365780 -0.323374 10 1 0 1.070804 -2.421263 -0.235454 11 6 0 1.270560 1.368042 -0.307012 12 1 0 1.127354 2.431049 -0.245350 13 6 0 2.395586 -0.785230 0.483974 14 1 0 2.428293 -1.218780 1.474519 15 1 0 3.305950 -1.090259 -0.022311 16 6 0 2.367622 0.773420 0.551861 17 1 0 2.276649 1.112635 1.574516 18 1 0 3.310813 1.162965 0.183748 19 6 0 -1.454119 -1.147226 0.226392 20 6 0 -1.461932 1.144095 0.216352 21 8 0 -1.863818 -2.243376 -0.005004 22 8 0 -1.884238 2.231372 -0.029312 23 8 0 -2.007692 -0.006838 -0.350678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370911 0.8923595 0.6705185 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9442597848 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006583 0.001010 -0.001974 Ang= 0.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609905882 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086684 0.000283986 -0.000245137 2 1 -0.000287036 0.000146141 0.000167083 3 6 0.002013242 0.000048069 0.001509798 4 1 0.000056150 0.000040922 0.000234593 5 6 0.011304439 0.001258328 0.003547360 6 1 -0.001381286 0.001014541 0.001508278 7 6 -0.008125827 0.000799896 -0.000026105 8 1 -0.000353653 0.000381792 -0.000909676 9 6 -0.004843627 -0.001549737 0.000239519 10 1 0.000106270 -0.000711557 0.000614611 11 6 0.000391758 -0.001205292 0.001891530 12 1 0.000298897 0.000951205 -0.001232871 13 6 0.001529797 -0.001094819 0.000115941 14 1 -0.000509119 0.000552443 -0.000024903 15 1 0.000441608 0.000229917 -0.000549334 16 6 0.000359754 0.000913789 -0.001843352 17 1 -0.000355802 0.000022339 -0.000395231 18 1 0.001053988 -0.000498533 0.000661841 19 6 0.002270531 0.000522224 0.000823569 20 6 -0.002740234 0.001271064 -0.001503998 21 8 -0.001246510 -0.000641905 -0.001009922 22 8 -0.000018095 -0.000946409 -0.001044915 23 8 0.000121439 -0.001788403 -0.002528677 ------------------------------------------------------------------- Cartesian Forces: Max 0.011304439 RMS 0.002082743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007044928 RMS 0.000924254 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14234 -0.00313 0.00453 0.00650 0.01003 Eigenvalues --- 0.01339 0.01773 0.01819 0.02044 0.02314 Eigenvalues --- 0.02596 0.02820 0.03139 0.03616 0.03846 Eigenvalues --- 0.03984 0.04178 0.04655 0.04856 0.04899 Eigenvalues --- 0.04992 0.05342 0.05661 0.06306 0.06622 Eigenvalues --- 0.06989 0.08119 0.08190 0.09029 0.09650 Eigenvalues --- 0.11035 0.11636 0.13135 0.13301 0.14094 Eigenvalues --- 0.15570 0.17242 0.18826 0.20668 0.22020 Eigenvalues --- 0.25302 0.26179 0.27313 0.28590 0.30711 Eigenvalues --- 0.32263 0.37721 0.37931 0.38743 0.39669 Eigenvalues --- 0.39794 0.40050 0.40203 0.40507 0.40663 Eigenvalues --- 0.40675 0.40966 0.41619 0.45176 0.58985 Eigenvalues --- 0.61332 0.71685 0.84818 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D35 D53 1 0.64569 0.50244 -0.17750 -0.12570 0.12040 R22 D23 R24 D19 D52 1 0.11658 -0.11391 -0.10628 0.10480 0.10327 RFO step: Lambda0=2.919869417D-05 Lambda=-3.45694117D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06271024 RMS(Int)= 0.00266676 Iteration 2 RMS(Cart)= 0.00320407 RMS(Int)= 0.00070529 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00070528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02613 0.00004 0.00000 -0.00003 -0.00003 2.02610 R2 2.64552 -0.00232 0.00000 -0.02649 -0.02683 2.61869 R3 2.58930 -0.00066 0.00000 0.01382 0.01374 2.60303 R4 2.02602 0.00018 0.00000 0.00096 0.00096 2.02698 R5 2.58669 0.00103 0.00000 0.00305 0.00278 2.58947 R6 2.01227 -0.00047 0.00000 -0.00190 -0.00190 2.01037 R7 2.60292 -0.00704 0.00000 -0.01042 -0.01117 2.59176 R8 4.24107 0.00072 0.00000 -0.02210 -0.02255 4.21852 R9 2.80750 -0.00288 0.00000 -0.02961 -0.02986 2.77764 R10 2.01180 0.00048 0.00000 0.00248 0.00248 2.01428 R11 4.21998 0.00154 0.00000 -0.16345 -0.16323 4.05675 R12 2.79915 -0.00115 0.00000 0.02049 0.02052 2.81967 R13 2.02867 -0.00005 0.00000 0.00235 0.00235 2.03103 R14 2.87241 -0.00107 0.00000 -0.00949 -0.00859 2.86382 R15 2.03029 -0.00018 0.00000 -0.00165 -0.00165 2.02863 R16 2.86266 0.00112 0.00000 0.01279 0.01243 2.87509 R17 2.04424 0.00002 0.00000 -0.00037 -0.00037 2.04386 R18 2.05114 -0.00013 0.00000 -0.00142 -0.00142 2.04972 R19 2.94869 -0.00180 0.00000 0.00608 0.00687 2.95556 R20 2.04332 0.00045 0.00000 0.00135 0.00135 2.04467 R21 2.05004 0.00008 0.00000 0.00039 0.00039 2.05042 R22 2.25420 -0.00162 0.00000 -0.00151 -0.00151 2.25268 R23 2.63204 -0.00071 0.00000 0.00030 0.00069 2.63273 R24 2.25255 -0.00054 0.00000 -0.00084 -0.00084 2.25171 R25 2.63481 -0.00083 0.00000 0.01605 0.01624 2.65105 A1 2.08519 -0.00020 0.00000 -0.00106 -0.00133 2.08386 A2 2.09653 0.00050 0.00000 -0.00662 -0.00664 2.08990 A3 2.07499 -0.00031 0.00000 -0.00226 -0.00290 2.07209 A4 2.08132 0.00034 0.00000 0.01171 0.01212 2.09344 A5 2.08394 -0.00097 0.00000 -0.02451 -0.02508 2.05886 A6 2.08993 0.00059 0.00000 0.00926 0.00935 2.09928 A7 2.20662 0.00002 0.00000 0.02476 0.02460 2.23122 A8 1.55133 0.00019 0.00000 -0.00681 -0.00654 1.54478 A9 2.12783 -0.00222 0.00000 -0.05265 -0.05225 2.07558 A10 1.86920 0.00008 0.00000 -0.00347 -0.00434 1.86486 A11 1.87863 0.00226 0.00000 0.02821 0.02799 1.90662 A12 1.65286 -0.00081 0.00000 0.00240 0.00308 1.65593 A13 2.22072 -0.00032 0.00000 -0.02397 -0.02423 2.19649 A14 1.88799 0.00025 0.00000 0.00054 0.00029 1.88828 A15 1.88922 0.00048 0.00000 -0.01677 -0.01692 1.87229 A16 1.54662 0.00031 0.00000 0.00326 0.00295 1.54957 A17 2.10055 -0.00020 0.00000 0.03497 0.03525 2.13580 A18 1.64033 -0.00059 0.00000 0.01793 0.01834 1.65867 A19 1.70241 -0.00011 0.00000 0.03619 0.03650 1.73891 A20 2.09289 -0.00081 0.00000 -0.03994 -0.04003 2.05286 A21 2.07604 0.00189 0.00000 0.02531 0.02452 2.10056 A22 1.70460 0.00025 0.00000 -0.01473 -0.01428 1.69032 A23 1.65630 0.00005 0.00000 0.00861 0.00677 1.66307 A24 2.04365 -0.00115 0.00000 0.00294 0.00360 2.04725 A25 1.70434 0.00003 0.00000 0.00319 0.00389 1.70824 A26 2.07131 0.00024 0.00000 0.02511 0.02509 2.09639 A27 2.10171 0.00068 0.00000 -0.00135 -0.00303 2.09868 A28 1.73582 -0.00031 0.00000 -0.03826 -0.03797 1.69785 A29 1.62231 -0.00015 0.00000 0.03174 0.03108 1.65339 A30 2.04021 -0.00075 0.00000 -0.02307 -0.02140 2.01881 A31 1.93494 0.00042 0.00000 0.00338 0.00320 1.93814 A32 1.85381 0.00024 0.00000 0.01642 0.01780 1.87161 A33 1.97259 -0.00093 0.00000 -0.02495 -0.02697 1.94561 A34 1.86411 -0.00016 0.00000 -0.00211 -0.00251 1.86160 A35 1.94018 -0.00010 0.00000 0.00628 0.00743 1.94761 A36 1.89235 0.00060 0.00000 0.00268 0.00279 1.89514 A37 1.96103 -0.00029 0.00000 -0.00194 -0.00540 1.95563 A38 1.93067 -0.00002 0.00000 -0.00544 -0.00353 1.92714 A39 1.87162 0.00042 0.00000 -0.00301 -0.00291 1.86871 A40 1.93481 0.00020 0.00000 0.01420 0.01479 1.94959 A41 1.90534 -0.00049 0.00000 -0.01227 -0.01088 1.89447 A42 1.85608 0.00020 0.00000 0.00821 0.00772 1.86380 A43 2.29086 0.00000 0.00000 0.00064 0.00130 2.29216 A44 1.85638 -0.00134 0.00000 -0.00911 -0.01044 1.84594 A45 2.13590 0.00134 0.00000 0.00844 0.00910 2.14500 A46 2.29436 -0.00058 0.00000 -0.00942 -0.00859 2.28578 A47 1.85888 -0.00163 0.00000 -0.01909 -0.02079 1.83810 A48 2.12993 0.00222 0.00000 0.02854 0.02937 2.15931 A49 1.93028 0.00019 0.00000 0.00245 0.00078 1.93106 D1 -0.01219 -0.00011 0.00000 0.02272 0.02226 0.01007 D2 2.87689 -0.00017 0.00000 0.00844 0.00818 2.88507 D3 -2.90902 -0.00013 0.00000 0.06875 0.06826 -2.84076 D4 -0.01995 -0.00019 0.00000 0.05447 0.05419 0.03424 D5 -1.75237 0.00015 0.00000 0.02920 0.02898 -1.72339 D6 0.05195 0.00016 0.00000 0.02337 0.02271 0.07466 D7 2.78749 -0.00028 0.00000 -0.00783 -0.00771 2.77979 D8 1.14283 0.00006 0.00000 -0.01633 -0.01642 1.12641 D9 2.94716 0.00007 0.00000 -0.02216 -0.02270 2.92446 D10 -0.60048 -0.00037 0.00000 -0.05337 -0.05311 -0.65360 D11 -1.12208 -0.00012 0.00000 -0.00538 -0.00562 -1.12770 D12 -2.95839 0.00017 0.00000 0.03044 0.02977 -2.92862 D13 0.58830 -0.00012 0.00000 0.03374 0.03280 0.62110 D14 1.76573 -0.00021 0.00000 -0.01940 -0.01936 1.74638 D15 -0.07058 0.00007 0.00000 0.01642 0.01603 -0.05455 D16 -2.80707 -0.00022 0.00000 0.01971 0.01906 -2.78802 D17 0.00237 0.00000 0.00000 0.01993 0.01999 0.02237 D18 -1.78774 -0.00047 0.00000 0.02718 0.02788 -1.75986 D19 2.73837 -0.00010 0.00000 0.01344 0.01390 2.75227 D20 1.77627 0.00033 0.00000 0.01960 0.01910 1.79537 D21 -0.01384 -0.00015 0.00000 0.02684 0.02699 0.01314 D22 -1.77092 0.00023 0.00000 0.01310 0.01301 -1.75791 D23 -2.74722 0.00029 0.00000 0.03150 0.03136 -2.71586 D24 1.74585 -0.00018 0.00000 0.03874 0.03925 1.78510 D25 -0.01123 0.00019 0.00000 0.02500 0.02527 0.01404 D26 -3.06161 0.00081 0.00000 0.01449 0.01435 -3.04725 D27 -0.95187 0.00099 0.00000 0.03183 0.03200 -0.91987 D28 1.10571 0.00014 0.00000 0.00944 0.01059 1.11630 D29 0.98786 0.00071 0.00000 -0.00865 -0.00854 0.97932 D30 3.09759 0.00088 0.00000 0.00868 0.00911 3.10670 D31 -1.12801 0.00003 0.00000 -0.01371 -0.01230 -1.14031 D32 -0.93344 -0.00142 0.00000 -0.03886 -0.03857 -0.97202 D33 1.17629 -0.00125 0.00000 -0.02153 -0.02093 1.15536 D34 -3.04931 -0.00210 0.00000 -0.04392 -0.04234 -3.09164 D35 0.29965 -0.00009 0.00000 -0.08994 -0.08953 0.21013 D36 -2.84570 -0.00057 0.00000 -0.08290 -0.08229 -2.92799 D37 3.07070 0.00018 0.00000 -0.08097 -0.08099 2.98971 D38 -0.07465 -0.00031 0.00000 -0.07393 -0.07375 -0.14840 D39 -1.29936 0.00041 0.00000 -0.07813 -0.07864 -1.37800 D40 1.83848 -0.00007 0.00000 -0.07110 -0.07140 1.76707 D41 -0.96959 -0.00063 0.00000 -0.02188 -0.02268 -0.99227 D42 -3.09357 0.00017 0.00000 0.01436 0.01382 -3.07975 D43 1.12640 0.00130 0.00000 0.01214 0.01125 1.13766 D44 3.06235 -0.00047 0.00000 0.00253 0.00218 3.06453 D45 0.93836 0.00033 0.00000 0.03877 0.03868 0.97705 D46 -1.12485 0.00146 0.00000 0.03655 0.03612 -1.08873 D47 0.96216 -0.00028 0.00000 -0.03297 -0.03381 0.92835 D48 -1.16182 0.00052 0.00000 0.00328 0.00269 -1.15913 D49 3.05815 0.00165 0.00000 0.00105 0.00012 3.05827 D50 -3.05946 0.00003 0.00000 0.03029 0.03038 -3.02908 D51 0.09319 -0.00003 0.00000 0.03330 0.03353 0.12672 D52 -0.29046 -0.00011 0.00000 0.00925 0.00880 -0.28166 D53 2.86220 -0.00017 0.00000 0.01226 0.01195 2.87415 D54 1.29304 -0.00011 0.00000 0.02625 0.02672 1.31976 D55 -1.83749 -0.00017 0.00000 0.02927 0.02987 -1.80762 D56 2.81793 -0.00012 0.00000 -0.06198 -0.06245 2.75548 D57 -1.44656 0.00005 0.00000 -0.05353 -0.05360 -1.50015 D58 0.62624 0.00041 0.00000 -0.05377 -0.05425 0.57199 D59 1.04789 -0.00040 0.00000 -0.11401 -0.11477 0.93312 D60 3.06659 -0.00023 0.00000 -0.10556 -0.10592 2.96067 D61 -1.14380 0.00013 0.00000 -0.10579 -0.10657 -1.25037 D62 -0.71839 -0.00049 0.00000 -0.10242 -0.10283 -0.82122 D63 1.30031 -0.00033 0.00000 -0.09397 -0.09397 1.20633 D64 -2.91008 0.00003 0.00000 -0.09420 -0.09463 -3.00471 D65 -0.49243 0.00006 0.00000 -0.13329 -0.13386 -0.62629 D66 -2.66496 0.00002 0.00000 -0.14634 -0.14655 -2.81152 D67 1.60120 -0.00045 0.00000 -0.15155 -0.15225 1.44896 D68 1.26432 0.00011 0.00000 -0.11050 -0.11089 1.15343 D69 -0.90821 0.00008 0.00000 -0.12355 -0.12358 -1.03180 D70 -2.92523 -0.00039 0.00000 -0.12877 -0.12928 -3.05451 D71 3.04731 -0.00044 0.00000 -0.14076 -0.14122 2.90609 D72 0.87477 -0.00048 0.00000 -0.15381 -0.15391 0.72086 D73 -1.14225 -0.00095 0.00000 -0.15903 -0.15960 -1.30185 D74 -0.09019 0.00006 0.00000 0.13159 0.13013 0.03993 D75 2.08006 -0.00003 0.00000 0.13379 0.13268 2.21274 D76 -2.16414 0.00004 0.00000 0.14466 0.14408 -2.02005 D77 -2.27906 0.00030 0.00000 0.14146 0.14079 -2.13826 D78 -0.10881 0.00021 0.00000 0.14366 0.14335 0.03454 D79 1.93018 0.00028 0.00000 0.15453 0.15475 2.08493 D80 1.96012 0.00019 0.00000 0.13882 0.13785 2.09797 D81 -2.15281 0.00010 0.00000 0.14102 0.14041 -2.01241 D82 -0.11383 0.00017 0.00000 0.15188 0.15180 0.03798 D83 -0.14372 -0.00014 0.00000 -0.08323 -0.08321 -0.22693 D84 3.00772 -0.00019 0.00000 -0.08049 -0.08035 2.92737 D85 0.13726 0.00025 0.00000 0.09772 0.09725 0.23451 D86 -3.00766 -0.00018 0.00000 0.10385 0.10373 -2.90393 Item Value Threshold Converged? Maximum Force 0.007045 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.271146 0.001800 NO RMS Displacement 0.062938 0.001200 NO Predicted change in Energy=-2.004774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826808 0.776009 1.642390 2 1 0 -1.296734 0.979085 2.551964 3 6 0 -3.212331 0.753212 1.653138 4 1 0 -3.743967 0.946991 2.564373 5 6 0 -3.209428 2.839443 -0.176308 6 1 0 -3.849970 2.755863 -1.021575 7 6 0 -1.838071 2.839715 -0.156634 8 1 0 -1.201507 2.773271 -1.009007 9 6 0 -1.175915 0.884711 0.433284 10 1 0 -0.124269 1.105712 0.451624 11 6 0 -3.865087 0.799293 0.449197 12 1 0 -4.922713 0.980330 0.416526 13 6 0 -1.716360 0.178118 -0.793621 14 1 0 -1.355986 0.644259 -1.700610 15 1 0 -1.319671 -0.831359 -0.783959 16 6 0 -3.278219 0.100155 -0.767991 17 1 0 -3.713513 0.495005 -1.676461 18 1 0 -3.570733 -0.942983 -0.707962 19 6 0 -1.413214 3.508859 1.107532 20 6 0 -3.711337 3.508151 1.032580 21 8 0 -0.335763 3.826777 1.506350 22 8 0 -4.813081 3.841407 1.340640 23 8 0 -2.581495 3.714209 1.838218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072167 0.000000 3 C 1.385753 2.128008 0.000000 4 H 2.134195 2.447475 1.072631 0.000000 5 C 3.078484 3.816124 2.774751 3.373195 0.000000 6 H 3.887122 4.737736 3.401659 4.017746 1.063840 7 C 2.737790 3.330389 3.085021 3.823444 1.371498 8 H 3.377864 3.988570 3.900137 4.750626 2.174745 9 C 1.377467 2.124220 2.377462 3.337710 2.885785 10 H 2.103631 2.408763 3.332269 4.194176 3.594207 11 C 2.361955 3.324213 1.370287 2.123784 2.232344 12 H 3.336034 4.208066 2.122781 2.450266 2.596748 13 C 2.510742 3.465628 2.924943 3.997309 3.113355 14 H 3.378562 4.266147 3.834776 4.897365 3.252319 15 H 2.954318 3.795605 3.468785 4.500119 4.173154 16 C 2.893668 3.964960 2.508524 3.469684 2.803306 17 H 3.827975 4.894358 3.376993 4.264962 2.828596 18 H 3.394167 4.415035 2.929219 3.782882 3.836658 19 C 2.815244 2.915426 3.335880 3.757388 2.307109 20 C 3.374599 3.812481 2.867714 2.984459 1.469862 21 O 3.398368 3.182158 4.212243 4.585678 3.473344 22 O 4.290168 4.693068 3.492420 3.319363 2.424204 23 O 3.039888 3.104988 3.033103 3.088064 2.284257 6 7 8 9 10 6 H 0.000000 7 C 2.191551 0.000000 8 H 2.648551 1.065912 0.000000 9 C 3.573289 2.146740 2.376451 0.000000 10 H 4.332916 2.512739 2.464677 1.074773 0.000000 11 C 2.447768 2.939242 3.621823 2.690575 3.753347 12 H 2.524169 3.647032 4.369686 3.748055 4.800210 13 C 3.353957 2.739464 2.654484 1.515470 2.223919 14 H 3.337652 2.726957 2.243852 2.154935 2.522335 15 H 4.396253 3.760194 3.613581 2.108849 2.589960 16 C 2.728368 3.154833 3.393578 2.545245 3.527889 17 H 2.357748 3.365237 3.456323 3.322995 4.217153 18 H 3.722606 4.197009 4.417511 3.221499 4.173716 19 C 3.322331 1.492104 2.250700 2.719757 2.804766 20 C 2.191965 2.317361 3.317737 3.697291 4.356177 21 O 4.459475 2.448824 2.861190 3.242388 2.925982 22 O 2.772372 3.477916 4.439057 4.774340 5.500848 23 O 3.271983 2.301489 3.300973 3.457681 3.842507 11 12 13 14 15 11 C 0.000000 12 H 1.073506 0.000000 13 C 2.558805 3.519758 0.000000 14 H 3.307762 4.161340 1.081566 0.000000 15 H 3.264788 4.207766 1.084666 1.737532 0.000000 16 C 1.521432 2.209559 1.564013 2.204723 2.168844 17 H 2.152670 2.465421 2.206455 2.362370 2.878590 18 H 2.112152 2.606042 2.168618 2.899964 2.255109 19 C 3.713063 4.380358 3.847092 4.011842 4.735397 20 C 2.775227 2.869988 4.289996 4.606505 5.277427 21 O 4.768581 5.507276 4.528645 4.631832 5.283164 22 O 3.308749 3.008616 5.250184 5.605574 6.209073 23 O 3.474727 3.869963 4.492102 4.842496 5.397241 16 17 18 19 20 16 C 0.000000 17 H 1.081991 0.000000 18 H 1.085037 1.739594 0.000000 19 C 4.314522 4.703755 5.269707 0.000000 20 C 3.878671 4.051908 4.781407 2.299345 0.000000 21 O 5.264826 5.713159 6.174044 1.192069 3.423519 22 O 4.560603 4.637926 5.350756 3.424036 1.191553 23 O 4.509894 4.898746 5.399173 1.393180 1.402874 21 22 23 21 O 0.000000 22 O 4.480408 0.000000 23 O 2.272910 2.289921 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819458 -0.727003 -1.410904 2 1 0 0.271434 -1.285453 -2.143943 3 6 0 0.808441 0.657736 -1.462725 4 1 0 0.247223 1.160522 -2.226124 5 6 0 -0.342456 0.691607 1.061860 6 1 0 0.068049 1.357572 1.782785 7 6 0 -0.323671 -0.679686 1.076365 8 1 0 0.099374 -1.290155 1.840910 9 6 0 1.229549 -1.342691 -0.248937 10 1 0 1.041332 -2.396226 -0.150058 11 6 0 1.247730 1.345448 -0.361923 12 1 0 1.075192 2.402032 -0.282693 13 6 0 2.366660 -0.760280 0.566185 14 1 0 2.321133 -1.097514 1.592823 15 1 0 3.290828 -1.148648 0.151958 16 6 0 2.396341 0.800731 0.473978 17 1 0 2.400685 1.259427 1.453919 18 1 0 3.316897 1.100029 -0.016229 19 6 0 -1.444223 -1.147355 0.209173 20 6 0 -1.458239 1.151905 0.223022 21 8 0 -1.876465 -2.238758 0.001719 22 8 0 -1.910285 2.241226 0.053219 23 8 0 -1.954462 -0.002977 -0.399927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2415626 0.8976331 0.6746719 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.3115798462 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008007 -0.001063 -0.000381 Ang= 0.93 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608971964 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173207 0.001131746 0.003681447 2 1 0.000584725 -0.001077884 0.000028990 3 6 0.000082551 0.000018904 0.002823598 4 1 0.000327607 -0.001261254 -0.000129533 5 6 -0.011398869 -0.008665922 -0.003441410 6 1 0.001948390 0.001612278 -0.003368170 7 6 0.004991950 -0.004517148 0.005750451 8 1 0.001103731 0.004903966 0.001396081 9 6 0.005477342 0.004673771 0.000139185 10 1 0.000547229 -0.002625729 -0.001902086 11 6 -0.004662674 0.005054682 -0.009568479 12 1 -0.000688628 -0.001164145 0.002349261 13 6 -0.002307054 -0.002370011 0.000467526 14 1 -0.000468962 0.000695432 0.000091691 15 1 0.000026439 0.000005120 0.000205433 16 6 0.001557143 0.001267770 0.001633106 17 1 0.001154412 0.000464639 0.000059896 18 1 -0.000511899 0.000387778 0.000514099 19 6 -0.000257359 -0.000465332 -0.005889804 20 6 0.005528638 -0.001504248 -0.001173642 21 8 -0.001303620 -0.001609211 0.000558773 22 8 0.001699417 -0.000380161 0.004847015 23 8 -0.003603715 0.005424960 0.000926572 ------------------------------------------------------------------- Cartesian Forces: Max 0.011398869 RMS 0.003273921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006306606 RMS 0.001465422 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12833 -0.00219 0.00149 0.00792 0.01120 Eigenvalues --- 0.01259 0.01725 0.01823 0.01913 0.02344 Eigenvalues --- 0.02580 0.02802 0.03170 0.03726 0.03861 Eigenvalues --- 0.04025 0.04157 0.04659 0.04812 0.04870 Eigenvalues --- 0.05015 0.05419 0.05651 0.06257 0.06672 Eigenvalues --- 0.06962 0.08127 0.08247 0.09051 0.09708 Eigenvalues --- 0.11163 0.11611 0.13044 0.13145 0.14171 Eigenvalues --- 0.15579 0.17386 0.18764 0.20652 0.22015 Eigenvalues --- 0.25208 0.26660 0.27389 0.28610 0.30848 Eigenvalues --- 0.32463 0.37724 0.37924 0.38696 0.39694 Eigenvalues --- 0.39794 0.40053 0.40201 0.40506 0.40663 Eigenvalues --- 0.40679 0.40965 0.41667 0.45155 0.58960 Eigenvalues --- 0.61313 0.71783 0.84857 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D53 D35 1 0.63787 0.51226 -0.17639 0.12144 -0.11915 D19 R22 D23 D16 D52 1 0.11184 0.11056 -0.11052 -0.10740 0.10354 RFO step: Lambda0=3.674765236D-04 Lambda=-3.51857020D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07846777 RMS(Int)= 0.00307967 Iteration 2 RMS(Cart)= 0.00365913 RMS(Int)= 0.00092405 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00092403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02610 0.00011 0.00000 0.00038 0.00038 2.02649 R2 2.61869 0.00283 0.00000 0.01176 0.01231 2.63101 R3 2.60303 0.00327 0.00000 -0.00160 -0.00138 2.60165 R4 2.02698 -0.00050 0.00000 -0.00175 -0.00175 2.02523 R5 2.58947 0.00494 0.00000 0.02089 0.02123 2.61069 R6 2.01037 0.00138 0.00000 0.00594 0.00594 2.01630 R7 2.59176 0.00569 0.00000 0.00144 0.00115 2.59290 R8 4.21852 -0.00420 0.00000 -0.00227 -0.00218 4.21634 R9 2.77764 0.00253 0.00000 0.02113 0.02118 2.79881 R10 2.01428 -0.00076 0.00000 -0.00171 -0.00171 2.01257 R11 4.05675 -0.00021 0.00000 0.07168 0.07151 4.12826 R12 2.81967 -0.00421 0.00000 -0.04653 -0.04655 2.77311 R13 2.03103 -0.00004 0.00000 -0.00169 -0.00169 2.02934 R14 2.86382 0.00116 0.00000 0.00495 0.00495 2.86877 R15 2.02863 0.00041 0.00000 0.00117 0.00117 2.02980 R16 2.87509 -0.00178 0.00000 0.00368 0.00346 2.87855 R17 2.04386 0.00007 0.00000 0.00068 0.00068 2.04454 R18 2.04972 0.00001 0.00000 -0.00047 -0.00047 2.04925 R19 2.95556 0.00011 0.00000 -0.00411 -0.00451 2.95104 R20 2.04467 -0.00035 0.00000 -0.00152 -0.00152 2.04315 R21 2.05042 -0.00021 0.00000 -0.00077 -0.00077 2.04965 R22 2.25268 -0.00142 0.00000 0.01616 0.01616 2.26884 R23 2.63273 0.00072 0.00000 0.00037 0.00050 2.63323 R24 2.25171 -0.00042 0.00000 -0.01123 -0.01123 2.24048 R25 2.65105 -0.00247 0.00000 -0.00845 -0.00857 2.64248 A1 2.08386 0.00076 0.00000 0.00420 0.00439 2.08826 A2 2.08990 0.00010 0.00000 -0.00227 -0.00179 2.08810 A3 2.07209 -0.00070 0.00000 -0.00247 -0.00330 2.06879 A4 2.09344 -0.00067 0.00000 -0.01543 -0.01538 2.07806 A5 2.05886 0.00082 0.00000 0.01765 0.01695 2.07582 A6 2.09928 -0.00006 0.00000 -0.00755 -0.00734 2.09194 A7 2.23122 -0.00011 0.00000 -0.06301 -0.06349 2.16774 A8 1.54478 -0.00006 0.00000 0.07005 0.07282 1.61761 A9 2.07558 0.00331 0.00000 0.07604 0.07566 2.15124 A10 1.86486 0.00103 0.00000 0.01389 0.01045 1.87530 A11 1.90662 -0.00365 0.00000 -0.02875 -0.02862 1.87800 A12 1.65593 0.00071 0.00000 -0.04273 -0.04162 1.61432 A13 2.19649 0.00018 0.00000 0.03462 0.03475 2.23124 A14 1.88828 -0.00036 0.00000 -0.00656 -0.01048 1.87780 A15 1.87229 0.00077 0.00000 0.02292 0.02285 1.89514 A16 1.54957 0.00106 0.00000 -0.01011 -0.00807 1.54150 A17 2.13580 -0.00152 0.00000 -0.07063 -0.07047 2.06533 A18 1.65867 0.00034 0.00000 0.04089 0.04231 1.70098 A19 1.73891 0.00098 0.00000 -0.04504 -0.04520 1.69372 A20 2.05286 0.00092 0.00000 0.04528 0.04561 2.09847 A21 2.10056 -0.00136 0.00000 -0.00027 -0.00073 2.09983 A22 1.69032 0.00141 0.00000 0.00708 0.00888 1.69920 A23 1.66307 -0.00167 0.00000 0.01177 0.01073 1.67380 A24 2.04725 0.00014 0.00000 -0.03416 -0.03424 2.01301 A25 1.70824 0.00100 0.00000 0.00715 0.00641 1.71465 A26 2.09639 -0.00056 0.00000 -0.01937 -0.01931 2.07708 A27 2.09868 -0.00161 0.00000 -0.03893 -0.03884 2.05983 A28 1.69785 0.00062 0.00000 0.00456 0.00505 1.70290 A29 1.65339 -0.00107 0.00000 0.01772 0.01715 1.67054 A30 2.01881 0.00195 0.00000 0.04721 0.04689 2.06570 A31 1.93814 -0.00034 0.00000 -0.01735 -0.01643 1.92171 A32 1.87161 -0.00057 0.00000 0.00162 0.00170 1.87331 A33 1.94561 0.00131 0.00000 0.01621 0.01454 1.96015 A34 1.86160 0.00046 0.00000 0.00364 0.00336 1.86496 A35 1.94761 -0.00086 0.00000 -0.00206 -0.00200 1.94561 A36 1.89514 -0.00003 0.00000 -0.00217 -0.00124 1.89390 A37 1.95563 0.00137 0.00000 0.00279 0.00064 1.95627 A38 1.92714 -0.00016 0.00000 0.00746 0.00786 1.93500 A39 1.86871 -0.00077 0.00000 -0.01693 -0.01597 1.85274 A40 1.94959 -0.00065 0.00000 -0.00441 -0.00372 1.94587 A41 1.89447 -0.00032 0.00000 0.00264 0.00315 1.89762 A42 1.86380 0.00049 0.00000 0.00804 0.00774 1.87155 A43 2.29216 -0.00033 0.00000 -0.00183 -0.00170 2.29046 A44 1.84594 0.00163 0.00000 0.00940 0.00912 1.85506 A45 2.14500 -0.00130 0.00000 -0.00768 -0.00757 2.13743 A46 2.28578 0.00416 0.00000 0.03161 0.03169 2.31747 A47 1.83810 0.00214 0.00000 0.01087 0.01072 1.84882 A48 2.15931 -0.00631 0.00000 -0.04248 -0.04241 2.11690 A49 1.93106 -0.00063 0.00000 -0.00906 -0.00930 1.92176 D1 0.01007 -0.00002 0.00000 0.02836 0.02834 0.03841 D2 2.88507 0.00036 0.00000 0.00528 0.00443 2.88950 D3 -2.84076 -0.00066 0.00000 0.03082 0.03129 -2.80947 D4 0.03424 -0.00028 0.00000 0.00774 0.00738 0.04162 D5 -1.72339 -0.00195 0.00000 0.01214 0.01139 -1.71200 D6 0.07466 0.00053 0.00000 0.00780 0.00733 0.08198 D7 2.77979 -0.00017 0.00000 0.02673 0.02717 2.80696 D8 1.12641 -0.00120 0.00000 0.01077 0.00950 1.13591 D9 2.92446 0.00128 0.00000 0.00644 0.00543 2.92989 D10 -0.65360 0.00058 0.00000 0.02536 0.02527 -0.62832 D11 -1.12770 0.00097 0.00000 0.00266 0.00427 -1.12343 D12 -2.92862 -0.00024 0.00000 -0.00187 -0.00025 -2.92888 D13 0.62110 -0.00007 0.00000 0.01848 0.01851 0.63961 D14 1.74638 0.00126 0.00000 -0.02174 -0.02108 1.72530 D15 -0.05455 0.00005 0.00000 -0.02627 -0.02560 -0.08015 D16 -2.78802 0.00021 0.00000 -0.00591 -0.00683 -2.79485 D17 0.02237 0.00046 0.00000 0.05286 0.05488 0.07725 D18 -1.75986 -0.00074 0.00000 0.05459 0.05744 -1.70242 D19 2.75227 -0.00129 0.00000 0.00216 0.00475 2.75702 D20 1.79537 0.00121 0.00000 0.12980 0.12909 1.92446 D21 0.01314 0.00001 0.00000 0.13153 0.13165 0.14479 D22 -1.75791 -0.00054 0.00000 0.07910 0.07896 -1.67896 D23 -2.71586 0.00106 0.00000 0.07659 0.07602 -2.63984 D24 1.78510 -0.00014 0.00000 0.07832 0.07857 1.86367 D25 0.01404 -0.00069 0.00000 0.02589 0.02588 0.03993 D26 -3.04725 -0.00121 0.00000 -0.16461 -0.16330 3.07263 D27 -0.91987 -0.00140 0.00000 -0.18190 -0.18057 -1.10044 D28 1.11630 0.00049 0.00000 -0.12975 -0.12833 0.98797 D29 0.97932 -0.00129 0.00000 -0.12631 -0.12673 0.85259 D30 3.10670 -0.00148 0.00000 -0.14359 -0.14400 2.96270 D31 -1.14031 0.00041 0.00000 -0.09144 -0.09176 -1.23207 D32 -0.97202 0.00212 0.00000 -0.08321 -0.08351 -1.05553 D33 1.15536 0.00193 0.00000 -0.10049 -0.10079 1.05458 D34 -3.09164 0.00382 0.00000 -0.04834 -0.04855 -3.14019 D35 0.21013 0.00170 0.00000 0.04749 0.04945 0.25958 D36 -2.92799 0.00226 0.00000 0.04615 0.04863 -2.87936 D37 2.98971 0.00044 0.00000 -0.00802 -0.00810 2.98162 D38 -0.14840 0.00100 0.00000 -0.00936 -0.00892 -0.15732 D39 -1.37800 0.00105 0.00000 -0.01637 -0.01789 -1.39589 D40 1.76707 0.00162 0.00000 -0.01771 -0.01871 1.74836 D41 -0.99227 0.00008 0.00000 -0.12556 -0.12487 -1.11715 D42 -3.07975 -0.00148 0.00000 -0.16400 -0.16387 3.03957 D43 1.13766 -0.00155 0.00000 -0.13250 -0.13245 1.00521 D44 3.06453 -0.00046 0.00000 -0.15732 -0.15670 2.90782 D45 0.97705 -0.00201 0.00000 -0.19576 -0.19569 0.78135 D46 -1.08873 -0.00209 0.00000 -0.16426 -0.16428 -1.25301 D47 0.92835 0.00096 0.00000 -0.08673 -0.08633 0.84202 D48 -1.15913 -0.00060 0.00000 -0.12516 -0.12532 -1.28445 D49 3.05827 -0.00067 0.00000 -0.09367 -0.09390 2.96437 D50 -3.02908 -0.00025 0.00000 -0.04230 -0.04351 -3.07259 D51 0.12672 -0.00009 0.00000 -0.03367 -0.03424 0.09248 D52 -0.28166 -0.00146 0.00000 -0.06157 -0.06062 -0.34228 D53 2.87415 -0.00130 0.00000 -0.05293 -0.05135 2.82279 D54 1.31976 -0.00015 0.00000 -0.05514 -0.05421 1.26556 D55 -1.80762 0.00001 0.00000 -0.04651 -0.04494 -1.85256 D56 2.75548 0.00005 0.00000 -0.08677 -0.08688 2.66859 D57 -1.50015 0.00009 0.00000 -0.09075 -0.09061 -1.59076 D58 0.57199 0.00044 0.00000 -0.08315 -0.08264 0.48934 D59 0.93312 0.00027 0.00000 -0.04074 -0.03996 0.89316 D60 2.96067 0.00031 0.00000 -0.04472 -0.04368 2.91699 D61 -1.25037 0.00066 0.00000 -0.03712 -0.03572 -1.28609 D62 -0.82122 -0.00046 0.00000 -0.04870 -0.04898 -0.87020 D63 1.20633 -0.00042 0.00000 -0.05268 -0.05270 1.15363 D64 -3.00471 -0.00006 0.00000 -0.04509 -0.04474 -3.04945 D65 -0.62629 0.00034 0.00000 -0.07786 -0.07733 -0.70362 D66 -2.81152 0.00030 0.00000 -0.07981 -0.07892 -2.89044 D67 1.44896 0.00024 0.00000 -0.08374 -0.08314 1.36582 D68 1.15343 0.00052 0.00000 -0.06669 -0.06808 1.08536 D69 -1.03180 0.00048 0.00000 -0.06864 -0.06966 -1.10146 D70 -3.05451 0.00042 0.00000 -0.07257 -0.07388 -3.12839 D71 2.90609 0.00101 0.00000 -0.04450 -0.04404 2.86204 D72 0.72086 0.00097 0.00000 -0.04645 -0.04563 0.67523 D73 -1.30185 0.00091 0.00000 -0.05037 -0.04985 -1.35171 D74 0.03993 -0.00013 0.00000 0.10885 0.10943 0.14936 D75 2.21274 0.00020 0.00000 0.11745 0.11745 2.33019 D76 -2.02005 0.00022 0.00000 0.12637 0.12672 -1.89334 D77 -2.13826 -0.00003 0.00000 0.12094 0.12159 -2.01667 D78 0.03454 0.00030 0.00000 0.12954 0.12961 0.16415 D79 2.08493 0.00031 0.00000 0.13846 0.13888 2.22381 D80 2.09797 -0.00008 0.00000 0.11903 0.11941 2.21738 D81 -2.01241 0.00025 0.00000 0.12763 0.12743 -1.88498 D82 0.03798 0.00027 0.00000 0.13655 0.13669 0.17467 D83 -0.22693 0.00071 0.00000 0.02977 0.02999 -0.19694 D84 2.92737 0.00084 0.00000 0.03745 0.03821 2.96558 D85 0.23451 -0.00107 0.00000 -0.01424 -0.01435 0.22016 D86 -2.90393 -0.00058 0.00000 -0.01564 -0.01522 -2.91915 Item Value Threshold Converged? Maximum Force 0.006307 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.288086 0.001800 NO RMS Displacement 0.078510 0.001200 NO Predicted change in Energy=-2.697468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780241 0.759374 1.617969 2 1 0 -1.224941 0.952073 2.514901 3 6 0 -3.171987 0.774588 1.652914 4 1 0 -3.667088 1.014791 2.572550 5 6 0 -3.183712 2.836825 -0.222612 6 1 0 -3.701785 2.752775 -1.151582 7 6 0 -1.817311 2.868167 -0.101606 8 1 0 -1.092440 2.880924 -0.881759 9 6 0 -1.152098 0.847721 0.396072 10 1 0 -0.095786 1.033823 0.343300 11 6 0 -3.869982 0.827162 0.461850 12 1 0 -4.923116 1.037298 0.484123 13 6 0 -1.755818 0.179188 -0.825884 14 1 0 -1.452689 0.701612 -1.723518 15 1 0 -1.338074 -0.819660 -0.887171 16 6 0 -3.310059 0.061597 -0.730092 17 1 0 -3.788268 0.374521 -1.647893 18 1 0 -3.571338 -0.978877 -0.570201 19 6 0 -1.475466 3.501675 1.177172 20 6 0 -3.754263 3.508590 0.967667 21 8 0 -0.414129 3.789919 1.658798 22 8 0 -4.853861 3.850960 1.249353 23 8 0 -2.681720 3.721186 1.839334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072370 0.000000 3 C 1.392268 2.136706 0.000000 4 H 2.129942 2.443632 1.071705 0.000000 5 C 3.110188 3.857855 2.787572 3.371407 0.000000 6 H 3.916171 4.777069 3.472623 4.109860 1.066982 7 C 2.721271 3.296729 3.049026 3.742697 1.372106 8 H 3.350027 3.908365 3.896888 4.695052 2.193134 9 C 1.376735 2.122647 2.380116 3.330186 2.909770 10 H 2.130139 2.448985 3.353403 4.210002 3.620271 11 C 2.389189 3.350651 1.381519 2.128714 2.231188 12 H 3.352687 4.219931 2.121684 2.437138 2.600634 13 C 2.511897 3.469874 2.916244 3.987548 3.076663 14 H 3.357999 4.251917 3.789671 4.843329 3.131819 15 H 2.994091 3.837438 3.515238 4.556224 4.149446 16 C 2.888014 3.958616 2.491212 3.455935 2.824074 17 H 3.853068 4.922709 3.381595 4.270453 2.908584 18 H 3.319282 4.330358 2.859434 3.723004 3.851059 19 C 2.794174 2.890113 3.246771 3.596509 2.306409 20 C 3.446425 3.914995 2.878086 2.966864 1.481068 21 O 3.324475 3.073061 4.086324 4.372416 3.481189 22 O 4.375034 4.813960 3.529253 3.347108 2.446333 23 O 3.103868 3.201028 2.992918 2.972058 2.299067 6 7 8 9 10 6 H 0.000000 7 C 2.160326 0.000000 8 H 2.626387 1.065007 0.000000 9 C 3.539120 2.184581 2.402150 0.000000 10 H 4.265290 2.554683 2.430199 1.073878 0.000000 11 C 2.517825 2.949007 3.706476 2.718758 3.781709 12 H 2.666466 3.652558 4.465273 3.776807 4.829385 13 C 3.242872 2.785492 2.782547 1.518088 2.202975 14 H 3.097227 2.730844 2.363840 2.145779 2.494652 15 H 4.291776 3.800901 3.708731 2.112217 2.548085 16 C 2.752007 3.240389 3.590187 2.557935 3.525471 17 H 2.431028 3.534677 3.759855 3.369140 4.246640 18 H 3.778922 4.253932 4.597833 3.181646 4.118848 19 C 3.307635 1.467469 2.184316 2.785347 2.947738 20 C 2.250606 2.303317 3.301461 3.765397 4.460803 21 O 4.447762 2.432605 2.782230 3.285667 3.070496 22 O 2.880586 3.465776 4.430676 4.842580 5.603255 23 O 3.305137 2.289561 3.261318 3.560836 4.018345 11 12 13 14 15 11 C 0.000000 12 H 1.074125 0.000000 13 C 2.558871 3.533306 0.000000 14 H 3.261120 4.126769 1.081924 0.000000 15 H 3.307936 4.263950 1.084418 1.739794 0.000000 16 C 1.523263 2.242379 1.561624 2.201440 2.165644 17 H 2.159300 2.504525 2.201069 2.359583 2.829879 18 H 2.101451 2.646481 2.168549 2.939873 2.261258 19 C 3.660385 4.294155 3.889698 4.031734 4.791068 20 C 2.731172 2.776205 4.277327 4.518722 5.292650 21 O 4.706754 5.411815 4.583792 4.696415 5.346387 22 O 3.275902 2.916688 5.233201 5.506752 6.224161 23 O 3.418304 3.750161 4.528403 4.829312 5.464293 16 17 18 19 20 16 C 0.000000 17 H 1.081186 0.000000 18 H 1.084628 1.743606 0.000000 19 C 4.340222 4.807197 5.246079 0.000000 20 C 3.868005 4.082243 4.747195 2.288418 0.000000 21 O 5.290897 5.829577 6.138227 1.200618 3.422470 22 O 4.545415 4.649210 5.318173 3.397170 1.185613 23 O 4.515457 4.958364 5.356106 1.393446 1.398338 21 22 23 21 O 0.000000 22 O 4.458989 0.000000 23 O 2.275804 2.254577 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862790 -0.839329 -1.349592 2 1 0 0.344966 -1.476916 -2.039025 3 6 0 0.764963 0.543049 -1.483280 4 1 0 0.142062 0.948653 -2.255311 5 6 0 -0.336642 0.699356 1.072614 6 1 0 0.097465 1.301383 1.839142 7 6 0 -0.346811 -0.672677 1.082364 8 1 0 -0.000061 -1.323166 1.851044 9 6 0 1.318357 -1.354045 -0.156728 10 1 0 1.223701 -2.403442 0.050688 11 6 0 1.174047 1.346430 -0.436464 12 1 0 0.921113 2.390245 -0.451278 13 6 0 2.400688 -0.632225 0.625656 14 1 0 2.311371 -0.858722 1.679830 15 1 0 3.355232 -1.029431 0.298492 16 6 0 2.390389 0.908126 0.368974 17 1 0 2.460867 1.464215 1.293507 18 1 0 3.257526 1.167324 -0.228778 19 6 0 -1.433841 -1.138489 0.213544 20 6 0 -1.467526 1.149629 0.228862 21 8 0 -1.841784 -2.243169 -0.020441 22 8 0 -1.950147 2.214214 0.030329 23 8 0 -1.967160 -0.000932 -0.389139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2474530 0.8928648 0.6720499 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5755071030 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.018603 -0.000646 -0.010111 Ang= 2.43 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608167905 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002378783 0.001123976 0.000906522 2 1 -0.000343197 -0.001041238 0.000225888 3 6 -0.001905193 0.003264129 -0.002581004 4 1 -0.000390662 -0.002241454 0.000874547 5 6 -0.002737126 -0.004531467 -0.001293997 6 1 -0.004005053 0.001834054 0.003485314 7 6 0.009635430 -0.006712811 -0.004523315 8 1 -0.002124849 -0.000502176 -0.003553787 9 6 -0.000201198 0.002805938 -0.003394718 10 1 0.000434661 -0.001103200 0.003265807 11 6 0.007929956 0.002467360 0.002763356 12 1 0.000210822 -0.001982178 -0.001477943 13 6 -0.002044502 0.001522246 -0.000043179 14 1 -0.000681405 -0.000071904 -0.000629394 15 1 0.000419372 0.000071150 0.000157693 16 6 -0.002308758 0.002580233 0.002608273 17 1 0.000828090 0.000448480 -0.000455233 18 1 0.000008533 -0.000194723 -0.001087397 19 6 0.013103542 0.005060828 0.015664446 20 6 0.007877565 -0.000723088 -0.001046127 21 8 -0.012868092 -0.003300587 -0.006225957 22 8 -0.013089966 -0.000275760 -0.000119376 23 8 0.004630813 0.001502190 -0.003520419 ------------------------------------------------------------------- Cartesian Forces: Max 0.015664446 RMS 0.004415038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014665226 RMS 0.002121518 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12709 -0.00058 0.00308 0.00786 0.01113 Eigenvalues --- 0.01209 0.01676 0.01844 0.01921 0.02360 Eigenvalues --- 0.02546 0.02842 0.03214 0.03810 0.03839 Eigenvalues --- 0.04140 0.04235 0.04649 0.04834 0.04903 Eigenvalues --- 0.05087 0.05567 0.05634 0.06266 0.06798 Eigenvalues --- 0.06992 0.08136 0.08529 0.09102 0.09744 Eigenvalues --- 0.11597 0.11641 0.12977 0.13141 0.14252 Eigenvalues --- 0.15618 0.17710 0.18681 0.20700 0.21990 Eigenvalues --- 0.25153 0.26558 0.27541 0.28831 0.30859 Eigenvalues --- 0.32474 0.37728 0.37933 0.38711 0.39710 Eigenvalues --- 0.39794 0.40051 0.40202 0.40504 0.40663 Eigenvalues --- 0.40678 0.40967 0.41725 0.45221 0.59060 Eigenvalues --- 0.61576 0.72186 0.84866 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D35 D23 1 0.64231 0.50321 -0.17606 -0.12999 -0.12134 D53 D36 D19 R5 R22 1 0.11848 -0.11516 0.11241 -0.10735 0.10695 RFO step: Lambda0=7.403682305D-04 Lambda=-4.47585073D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06771586 RMS(Int)= 0.00358338 Iteration 2 RMS(Cart)= 0.00458481 RMS(Int)= 0.00113497 Iteration 3 RMS(Cart)= 0.00001086 RMS(Int)= 0.00113493 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02649 -0.00018 0.00000 -0.00070 -0.00070 2.02579 R2 2.63101 -0.00094 0.00000 0.02631 0.02573 2.65674 R3 2.60165 0.00185 0.00000 -0.02302 -0.02378 2.57787 R4 2.02523 0.00043 0.00000 0.00076 0.00076 2.02599 R5 2.61069 -0.00319 0.00000 -0.03538 -0.03515 2.57554 R6 2.01630 -0.00123 0.00000 -0.00575 -0.00575 2.01055 R7 2.59290 0.00557 0.00000 -0.00766 -0.00893 2.58397 R8 4.21634 -0.00420 0.00000 0.08777 0.08778 4.30411 R9 2.79881 -0.00149 0.00000 0.02186 0.02147 2.82029 R10 2.01257 0.00115 0.00000 0.00091 0.00091 2.01348 R11 4.12826 -0.00367 0.00000 0.12174 0.12134 4.24960 R12 2.77311 0.00703 0.00000 0.05416 0.05409 2.82720 R13 2.02934 0.00008 0.00000 0.00027 0.00027 2.02961 R14 2.86877 -0.00028 0.00000 0.00712 0.00656 2.87533 R15 2.02980 -0.00063 0.00000 -0.00036 -0.00036 2.02944 R16 2.87855 -0.00319 0.00000 -0.03036 -0.02888 2.84966 R17 2.04454 0.00030 0.00000 0.00014 0.00014 2.04468 R18 2.04925 0.00009 0.00000 0.00142 0.00142 2.05068 R19 2.95104 -0.00169 0.00000 -0.00869 -0.00758 2.94346 R20 2.04315 0.00015 0.00000 0.00010 0.00010 2.04325 R21 2.04965 0.00002 0.00000 0.00171 0.00171 2.05136 R22 2.26884 -0.01467 0.00000 -0.02764 -0.02764 2.24120 R23 2.63323 -0.00121 0.00000 -0.00848 -0.00771 2.62552 R24 2.24048 0.01203 0.00000 0.02069 0.02069 2.26118 R25 2.64248 0.00315 0.00000 -0.00943 -0.00897 2.63351 A1 2.08826 -0.00029 0.00000 0.00152 0.00170 2.08995 A2 2.08810 0.00065 0.00000 0.00587 0.00589 2.09400 A3 2.06879 -0.00014 0.00000 0.00681 0.00524 2.07403 A4 2.07806 0.00005 0.00000 0.00781 0.00677 2.08483 A5 2.07582 -0.00024 0.00000 -0.00047 -0.00165 2.07417 A6 2.09194 0.00054 0.00000 0.01431 0.01340 2.10534 A7 2.16774 0.00220 0.00000 0.07082 0.07120 2.23893 A8 1.61761 -0.00060 0.00000 -0.04249 -0.04477 1.57284 A9 2.15124 -0.00310 0.00000 -0.05910 -0.06103 2.09021 A10 1.87530 -0.00043 0.00000 0.01867 0.01842 1.89372 A11 1.87800 0.00124 0.00000 0.01434 0.01347 1.89147 A12 1.61432 -0.00022 0.00000 -0.04536 -0.04430 1.57002 A13 2.23124 -0.00041 0.00000 -0.00799 -0.00908 2.22216 A14 1.87780 -0.00098 0.00000 -0.03041 -0.03097 1.84683 A15 1.89514 -0.00178 0.00000 -0.01489 -0.01483 1.88031 A16 1.54150 0.00070 0.00000 -0.00145 -0.00148 1.54002 A17 2.06533 0.00199 0.00000 0.03216 0.03306 2.09838 A18 1.70098 0.00112 0.00000 0.01848 0.01815 1.71912 A19 1.69372 0.00178 0.00000 0.00887 0.01112 1.70483 A20 2.09847 -0.00073 0.00000 -0.00889 -0.00973 2.08874 A21 2.09983 -0.00058 0.00000 0.03376 0.03078 2.13061 A22 1.69920 0.00041 0.00000 0.04326 0.04279 1.74198 A23 1.67380 -0.00220 0.00000 -0.09745 -0.09821 1.57558 A24 2.01301 0.00129 0.00000 -0.00719 -0.00451 2.00850 A25 1.71465 0.00250 0.00000 -0.00591 -0.00454 1.71011 A26 2.07708 -0.00029 0.00000 -0.00530 -0.00573 2.07135 A27 2.05983 0.00155 0.00000 0.01787 0.01695 2.07678 A28 1.70290 0.00015 0.00000 0.01981 0.01960 1.72250 A29 1.67054 -0.00225 0.00000 -0.02798 -0.02891 1.64163 A30 2.06570 -0.00145 0.00000 -0.00671 -0.00546 2.06024 A31 1.92171 0.00030 0.00000 0.00032 0.00199 1.92370 A32 1.87331 0.00008 0.00000 0.00562 0.00725 1.88056 A33 1.96015 -0.00022 0.00000 -0.00130 -0.00680 1.95335 A34 1.86496 -0.00001 0.00000 -0.00800 -0.00881 1.85615 A35 1.94561 0.00036 0.00000 -0.00751 -0.00588 1.93974 A36 1.89390 -0.00053 0.00000 0.01127 0.01283 1.90673 A37 1.95627 0.00046 0.00000 0.00181 -0.00127 1.95500 A38 1.93500 0.00041 0.00000 0.02100 0.02211 1.95711 A39 1.85274 0.00016 0.00000 -0.00522 -0.00442 1.84832 A40 1.94587 -0.00027 0.00000 -0.01198 -0.01082 1.93506 A41 1.89762 -0.00080 0.00000 0.00098 0.00150 1.89912 A42 1.87155 0.00002 0.00000 -0.00708 -0.00757 1.86398 A43 2.29046 0.00045 0.00000 -0.00949 -0.00838 2.28208 A44 1.85506 -0.00142 0.00000 0.00535 0.00312 1.85817 A45 2.13743 0.00099 0.00000 0.00431 0.00540 2.14283 A46 2.31747 -0.00483 0.00000 -0.04090 -0.03962 2.27784 A47 1.84882 -0.00057 0.00000 0.00614 0.00343 1.85225 A48 2.11690 0.00540 0.00000 0.03480 0.03608 2.15298 A49 1.92176 0.00285 0.00000 0.01814 0.01560 1.93737 D1 0.03841 -0.00031 0.00000 0.00376 0.00399 0.04241 D2 2.88950 0.00110 0.00000 0.08825 0.08854 2.97804 D3 -2.80947 -0.00122 0.00000 -0.05064 -0.05042 -2.85989 D4 0.04162 0.00019 0.00000 0.03385 0.03413 0.07575 D5 -1.71200 -0.00134 0.00000 -0.06565 -0.06612 -1.77811 D6 0.08198 0.00007 0.00000 -0.01110 -0.01104 0.07094 D7 2.80696 0.00029 0.00000 0.03602 0.03699 2.84395 D8 1.13591 -0.00060 0.00000 -0.01200 -0.01230 1.12361 D9 2.92989 0.00081 0.00000 0.04255 0.04278 2.97267 D10 -0.62832 0.00104 0.00000 0.08967 0.09081 -0.53751 D11 -1.12343 0.00035 0.00000 -0.01992 -0.01965 -1.14308 D12 -2.92888 -0.00125 0.00000 -0.03818 -0.03835 -2.96723 D13 0.63961 -0.00044 0.00000 -0.05126 -0.05180 0.58781 D14 1.72530 0.00168 0.00000 0.06413 0.06476 1.79006 D15 -0.08015 0.00008 0.00000 0.04587 0.04606 -0.03409 D16 -2.79485 0.00090 0.00000 0.03279 0.03260 -2.76224 D17 0.07725 -0.00017 0.00000 -0.02072 -0.01951 0.05774 D18 -1.70242 -0.00007 0.00000 0.01134 0.01272 -1.68970 D19 2.75702 -0.00019 0.00000 0.00962 0.01108 2.76810 D20 1.92446 -0.00016 0.00000 -0.02499 -0.02580 1.89866 D21 0.14479 -0.00006 0.00000 0.00707 0.00642 0.15121 D22 -1.67896 -0.00017 0.00000 0.00534 0.00479 -1.67417 D23 -2.63984 -0.00011 0.00000 -0.06328 -0.06339 -2.70323 D24 1.86367 -0.00001 0.00000 -0.03122 -0.03116 1.83251 D25 0.03993 -0.00013 0.00000 -0.03294 -0.03280 0.00713 D26 3.07263 0.00229 0.00000 0.05742 0.05722 3.12985 D27 -1.10044 0.00263 0.00000 0.05540 0.05504 -1.04541 D28 0.98797 0.00070 0.00000 0.04642 0.04680 1.03477 D29 0.85259 0.00028 0.00000 -0.00702 -0.00636 0.84622 D30 2.96270 0.00062 0.00000 -0.00903 -0.00855 2.95415 D31 -1.23207 -0.00131 0.00000 -0.01802 -0.01678 -1.24886 D32 -1.05553 -0.00089 0.00000 -0.00934 -0.00760 -1.06313 D33 1.05458 -0.00055 0.00000 -0.01135 -0.00978 1.04480 D34 -3.14019 -0.00248 0.00000 -0.02034 -0.01802 3.12498 D35 0.25958 0.00002 0.00000 0.03415 0.03679 0.29637 D36 -2.87936 -0.00041 0.00000 0.01438 0.01793 -2.86143 D37 2.98162 0.00153 0.00000 0.11491 0.11376 3.09537 D38 -0.15732 0.00110 0.00000 0.09514 0.09490 -0.06242 D39 -1.39589 0.00120 0.00000 0.12103 0.11955 -1.27634 D40 1.74836 0.00076 0.00000 0.10126 0.10069 1.84905 D41 -1.11715 0.00142 0.00000 0.00162 0.00112 -1.11602 D42 3.03957 0.00167 0.00000 -0.00097 -0.00215 3.03741 D43 1.00521 0.00071 0.00000 0.01770 0.01583 1.02104 D44 2.90782 0.00181 0.00000 0.01751 0.01763 2.92545 D45 0.78135 0.00206 0.00000 0.01492 0.01435 0.79570 D46 -1.25301 0.00110 0.00000 0.03360 0.03233 -1.22067 D47 0.84202 -0.00033 0.00000 -0.01544 -0.01638 0.82564 D48 -1.28445 -0.00007 0.00000 -0.01803 -0.01966 -1.30411 D49 2.96437 -0.00104 0.00000 0.00064 -0.00167 2.96270 D50 -3.07259 0.00016 0.00000 -0.03327 -0.03341 -3.10600 D51 0.09248 -0.00068 0.00000 -0.04207 -0.04158 0.05090 D52 -0.34228 -0.00046 0.00000 -0.01696 -0.01704 -0.35932 D53 2.82279 -0.00131 0.00000 -0.02575 -0.02521 2.79759 D54 1.26556 0.00125 0.00000 -0.00370 -0.00300 1.26255 D55 -1.85256 0.00041 0.00000 -0.01250 -0.01117 -1.86373 D56 2.66859 -0.00043 0.00000 -0.18979 -0.19069 2.47791 D57 -1.59076 -0.00024 0.00000 -0.19598 -0.19605 -1.78681 D58 0.48934 -0.00097 0.00000 -0.17927 -0.17959 0.30975 D59 0.89316 -0.00104 0.00000 -0.14764 -0.14746 0.74570 D60 2.91699 -0.00085 0.00000 -0.15383 -0.15282 2.76416 D61 -1.28609 -0.00158 0.00000 -0.13713 -0.13637 -1.42246 D62 -0.87020 -0.00065 0.00000 -0.14587 -0.14639 -1.01659 D63 1.15363 -0.00047 0.00000 -0.15206 -0.15175 1.00187 D64 -3.04945 -0.00119 0.00000 -0.13535 -0.13530 3.09844 D65 -0.70362 0.00007 0.00000 -0.05163 -0.05134 -0.75496 D66 -2.89044 -0.00023 0.00000 -0.05333 -0.05318 -2.94361 D67 1.36582 -0.00055 0.00000 -0.05268 -0.05295 1.31287 D68 1.08536 0.00203 0.00000 -0.07037 -0.06972 1.01563 D69 -1.10146 0.00172 0.00000 -0.07207 -0.07156 -1.17302 D70 -3.12839 0.00141 0.00000 -0.07142 -0.07133 3.08346 D71 2.86204 0.00060 0.00000 -0.06492 -0.06460 2.79745 D72 0.67523 0.00030 0.00000 -0.06662 -0.06643 0.60880 D73 -1.35171 -0.00002 0.00000 -0.06597 -0.06620 -1.41791 D74 0.14936 -0.00029 0.00000 0.14773 0.14740 0.29676 D75 2.33019 0.00040 0.00000 0.16765 0.16730 2.49749 D76 -1.89334 -0.00024 0.00000 0.15245 0.15263 -1.74070 D77 -2.01667 -0.00079 0.00000 0.15401 0.15426 -1.86241 D78 0.16415 -0.00011 0.00000 0.17393 0.17416 0.33832 D79 2.22381 -0.00075 0.00000 0.15874 0.15950 2.38331 D80 2.21738 -0.00066 0.00000 0.16120 0.16060 2.37797 D81 -1.88498 0.00003 0.00000 0.18112 0.18049 -1.70449 D82 0.17467 -0.00061 0.00000 0.16593 0.16583 0.34050 D83 -0.19694 0.00118 0.00000 0.10364 0.10372 -0.09322 D84 2.96558 0.00043 0.00000 0.09604 0.09659 3.06217 D85 0.22016 -0.00105 0.00000 -0.12319 -0.12301 0.09715 D86 -2.91915 -0.00140 0.00000 -0.14003 -0.14004 -3.05919 Item Value Threshold Converged? Maximum Force 0.014665 0.000450 NO RMS Force 0.002122 0.000300 NO Maximum Displacement 0.363552 0.001800 NO RMS Displacement 0.068110 0.001200 NO Predicted change in Energy=-2.720725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792079 0.728467 1.641147 2 1 0 -1.237354 0.856778 2.549444 3 6 0 -3.196284 0.792391 1.666461 4 1 0 -3.697608 1.008176 2.589241 5 6 0 -3.128258 2.839910 -0.259770 6 1 0 -3.701415 2.726395 -1.148910 7 6 0 -1.767738 2.875253 -0.127636 8 1 0 -1.041967 2.842783 -0.907039 9 6 0 -1.152428 0.787467 0.437705 10 1 0 -0.084431 0.897106 0.407986 11 6 0 -3.874530 0.820854 0.484631 12 1 0 -4.927317 1.032394 0.499550 13 6 0 -1.781201 0.248650 -0.838802 14 1 0 -1.543410 0.893995 -1.674088 15 1 0 -1.322535 -0.711000 -1.053960 16 6 0 -3.320715 0.061077 -0.694362 17 1 0 -3.827548 0.312764 -1.615695 18 1 0 -3.528842 -0.986016 -0.497746 19 6 0 -1.453131 3.556586 1.166617 20 6 0 -3.734063 3.502133 0.932628 21 8 0 -0.412060 3.830987 1.664065 22 8 0 -4.878838 3.725293 1.199938 23 8 0 -2.672418 3.833787 1.772282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072002 0.000000 3 C 1.405887 2.149700 0.000000 4 H 2.146663 2.465229 1.072107 0.000000 5 C 3.139593 3.924285 2.811996 3.434570 0.000000 6 H 3.927047 4.821295 3.452802 4.114130 1.063939 7 C 2.781704 3.394453 3.098038 3.819922 1.367378 8 H 3.395034 3.991199 3.932949 4.758381 2.184394 9 C 1.364150 2.114582 2.384787 3.340024 2.933069 10 H 2.113099 2.432427 3.358325 4.221997 3.672229 11 C 2.383834 3.349543 1.362919 2.120325 2.277639 12 H 3.350423 4.224776 2.101371 2.424785 2.660882 13 C 2.525963 3.485082 2.928217 4.000122 2.977325 14 H 3.328666 4.234771 3.728483 4.778032 2.880733 15 H 3.091300 3.930611 3.629298 4.676479 4.062060 16 C 2.869972 3.936472 2.474629 3.438182 2.819188 17 H 3.863025 4.934921 3.376549 4.264033 2.951949 18 H 3.245098 4.234639 2.820836 3.678964 3.854193 19 C 2.887614 3.041009 3.305934 3.681838 2.313926 20 C 3.459266 3.980647 2.858394 2.994248 1.492431 21 O 3.395675 3.211064 4.121283 4.429339 3.472910 22 O 4.324778 4.828038 3.413289 3.272337 2.445236 23 O 3.230357 3.394993 3.087997 3.114886 2.307556 6 7 8 9 10 6 H 0.000000 7 C 2.191863 0.000000 8 H 2.672959 1.065489 0.000000 9 C 3.574091 2.248793 2.458631 0.000000 10 H 4.341980 2.652071 2.536104 1.074021 0.000000 11 C 2.515852 3.005661 3.748114 2.722711 3.791640 12 H 2.662686 3.711123 4.511314 3.783332 4.845641 13 C 3.150017 2.721210 2.698268 1.521561 2.203180 14 H 2.879320 2.523335 2.153505 2.150323 2.542374 15 H 4.181359 3.730616 3.567868 2.121180 2.501239 16 C 2.730469 3.263817 3.602196 2.551605 3.519609 17 H 2.461587 3.608807 3.829185 3.405593 4.295075 18 H 3.773034 4.260032 4.583860 3.109285 4.028705 19 C 3.332517 1.496090 2.231282 2.879193 3.085724 20 C 2.221630 2.320253 3.326635 3.778783 4.514557 21 O 4.466857 2.441615 2.825580 3.363795 3.208228 22 O 2.810909 3.487687 4.465395 4.806033 5.622469 23 O 3.289152 2.312342 3.289259 3.656711 4.145247 11 12 13 14 15 11 C 0.000000 12 H 1.073934 0.000000 13 C 2.541833 3.507633 0.000000 14 H 3.177977 4.024262 1.081998 0.000000 15 H 3.350599 4.295029 1.085171 1.734750 0.000000 16 C 1.507978 2.224872 1.557610 2.193725 2.172127 17 H 2.161419 2.490306 2.189797 2.357653 2.763825 18 H 2.085508 2.650342 2.166788 2.976603 2.291898 19 C 3.716518 4.345859 3.882238 3.894502 4.812516 20 C 2.722074 2.776873 4.187694 4.289092 5.245235 21 O 4.737157 5.438361 4.579522 4.587934 5.370872 22 O 3.155323 2.782911 5.083194 5.234630 6.116211 23 O 3.490112 3.814737 4.523852 4.668458 5.519504 16 17 18 19 20 16 C 0.000000 17 H 1.081240 0.000000 18 H 1.085532 1.739502 0.000000 19 C 4.378321 4.888916 5.264400 0.000000 20 C 3.828684 4.083475 4.715036 2.293549 0.000000 21 O 5.313631 5.899176 6.131172 1.185993 3.417433 22 O 4.409376 4.547345 5.186622 3.430021 1.196564 23 O 4.553895 5.020988 5.396016 1.389364 1.393593 21 22 23 21 O 0.000000 22 O 4.492070 0.000000 23 O 2.262949 2.282025 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867616 -0.853257 -1.386377 2 1 0 0.387664 -1.459548 -2.128835 3 6 0 0.797613 0.547883 -1.478165 4 1 0 0.230713 0.996639 -2.269781 5 6 0 -0.309920 0.652171 1.104434 6 1 0 0.148800 1.276053 1.834033 7 6 0 -0.393855 -0.712539 1.088854 8 1 0 -0.052077 -1.389346 1.837445 9 6 0 1.294849 -1.415554 -0.219244 10 1 0 1.207190 -2.476469 -0.076775 11 6 0 1.242997 1.298391 -0.431303 12 1 0 1.042142 2.353375 -0.431186 13 6 0 2.298151 -0.723268 0.691400 14 1 0 2.040419 -0.892158 1.728593 15 1 0 3.264278 -1.192491 0.536399 16 6 0 2.410996 0.798991 0.381331 17 1 0 2.547839 1.368160 1.290398 18 1 0 3.292184 0.967342 -0.229852 19 6 0 -1.535186 -1.088767 0.197730 20 6 0 -1.393890 1.200085 0.237168 21 8 0 -1.984500 -2.151128 -0.078106 22 8 0 -1.706303 2.331551 0.004899 23 8 0 -2.032371 0.097530 -0.327470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2297228 0.8929832 0.6730780 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6014228392 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 -0.006967 0.004684 0.026541 Ang= -3.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608200485 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002043937 -0.000307837 -0.001025728 2 1 -0.000062610 0.000846162 -0.000016738 3 6 0.002192310 -0.000964189 0.000819637 4 1 0.000065488 0.001258717 -0.000368249 5 6 0.002514176 0.009674165 0.007604720 6 1 0.000736140 -0.001756251 -0.001144473 7 6 -0.008435514 0.010176890 0.003634626 8 1 0.000220705 -0.001826560 0.001522675 9 6 0.003799707 -0.003623469 -0.003184387 10 1 0.000245482 0.001463527 0.001663845 11 6 -0.004724472 -0.002525312 0.005974251 12 1 0.000308361 0.000492403 -0.001750008 13 6 -0.001374483 -0.002208248 -0.000128195 14 1 -0.000188394 -0.001761998 -0.000453979 15 1 -0.001206157 -0.000711693 0.001097012 16 6 0.004585845 -0.002874116 -0.003427050 17 1 -0.000267301 0.001862607 0.000388978 18 1 0.000606746 -0.000616763 -0.001011042 19 6 -0.005816108 -0.007409776 -0.010247150 20 6 -0.004630022 -0.002528161 -0.005605847 21 8 0.007526027 0.003419008 0.004078289 22 8 0.010208053 0.000762407 -0.000098749 23 8 -0.004260041 -0.000841511 0.001677563 ------------------------------------------------------------------- Cartesian Forces: Max 0.010247150 RMS 0.003816771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009646108 RMS 0.001736582 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 21 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12571 0.00072 0.00308 0.00837 0.01118 Eigenvalues --- 0.01278 0.01671 0.01843 0.01898 0.02367 Eigenvalues --- 0.02519 0.02882 0.03206 0.03795 0.03918 Eigenvalues --- 0.04115 0.04225 0.04648 0.04811 0.04973 Eigenvalues --- 0.05043 0.05502 0.05663 0.06223 0.06757 Eigenvalues --- 0.06982 0.08126 0.08505 0.09080 0.09680 Eigenvalues --- 0.11591 0.11649 0.13288 0.13355 0.14141 Eigenvalues --- 0.15429 0.17806 0.18448 0.20699 0.21824 Eigenvalues --- 0.24880 0.26378 0.27483 0.28941 0.30808 Eigenvalues --- 0.32602 0.37733 0.37945 0.38848 0.39649 Eigenvalues --- 0.39794 0.40054 0.40208 0.40497 0.40659 Eigenvalues --- 0.40682 0.40963 0.41591 0.45214 0.58955 Eigenvalues --- 0.61672 0.72233 0.84851 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D35 D23 1 0.64118 0.50637 -0.17696 -0.12413 -0.12348 D53 D19 R5 D36 R22 1 0.11775 0.11542 -0.10835 -0.10821 0.10542 RFO step: Lambda0=7.296703115D-04 Lambda=-3.17691658D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04781020 RMS(Int)= 0.00131168 Iteration 2 RMS(Cart)= 0.00172952 RMS(Int)= 0.00035280 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00035280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02579 0.00005 0.00000 0.00049 0.00049 2.02628 R2 2.65674 -0.00133 0.00000 -0.00954 -0.00944 2.64730 R3 2.57787 0.00026 0.00000 0.01258 0.01260 2.59047 R4 2.02599 -0.00009 0.00000 -0.00035 -0.00035 2.02564 R5 2.57554 -0.00001 0.00000 0.00716 0.00723 2.58278 R6 2.01055 0.00075 0.00000 0.00292 0.00292 2.01347 R7 2.58397 -0.00444 0.00000 0.00162 0.00114 2.58511 R8 4.30411 0.00468 0.00000 -0.05594 -0.05601 4.24810 R9 2.82029 -0.00614 0.00000 -0.01721 -0.01722 2.80307 R10 2.01348 -0.00091 0.00000 -0.00136 -0.00136 2.01212 R11 4.24960 0.00486 0.00000 -0.02186 -0.02200 4.22760 R12 2.82720 -0.00590 0.00000 -0.02886 -0.02896 2.79824 R13 2.02961 0.00035 0.00000 0.00067 0.00067 2.03028 R14 2.87533 0.00150 0.00000 -0.00508 -0.00525 2.87009 R15 2.02944 -0.00023 0.00000 -0.00056 -0.00056 2.02888 R16 2.84966 0.00505 0.00000 0.02357 0.02391 2.87358 R17 2.04468 -0.00074 0.00000 -0.00073 -0.00073 2.04395 R18 2.05068 -0.00010 0.00000 -0.00048 -0.00048 2.05020 R19 2.94346 -0.00252 0.00000 -0.00030 -0.00006 2.94340 R20 2.04325 0.00023 0.00000 0.00051 0.00051 2.04376 R21 2.05136 0.00030 0.00000 -0.00032 -0.00032 2.05104 R22 2.24120 0.00911 0.00000 0.00878 0.00878 2.24999 R23 2.62552 0.00110 0.00000 0.00280 0.00292 2.62844 R24 2.26118 -0.00965 0.00000 -0.00706 -0.00706 2.25412 R25 2.63351 -0.00264 0.00000 -0.00112 -0.00096 2.63255 A1 2.08995 -0.00069 0.00000 -0.00476 -0.00454 2.08541 A2 2.09400 -0.00057 0.00000 -0.00450 -0.00430 2.08969 A3 2.07403 0.00121 0.00000 0.00794 0.00751 2.08154 A4 2.08483 0.00045 0.00000 0.00256 0.00267 2.08750 A5 2.07417 -0.00038 0.00000 -0.00525 -0.00571 2.06846 A6 2.10534 -0.00017 0.00000 -0.00154 -0.00142 2.10392 A7 2.23893 -0.00134 0.00000 -0.02203 -0.02205 2.21689 A8 1.57284 0.00036 0.00000 0.00094 0.00060 1.57344 A9 2.09021 0.00071 0.00000 0.02020 0.02000 2.11021 A10 1.89372 -0.00026 0.00000 -0.00261 -0.00314 1.89058 A11 1.89147 0.00062 0.00000 -0.00647 -0.00659 1.88488 A12 1.57002 0.00011 0.00000 0.03208 0.03263 1.60265 A13 2.22216 -0.00001 0.00000 -0.00332 -0.00367 2.21849 A14 1.84683 0.00075 0.00000 0.01427 0.01384 1.86067 A15 1.88031 0.00101 0.00000 0.00787 0.00820 1.88852 A16 1.54002 -0.00115 0.00000 0.00050 0.00086 1.54088 A17 2.09838 -0.00063 0.00000 -0.00167 -0.00165 2.09673 A18 1.71912 -0.00050 0.00000 -0.02420 -0.02422 1.69490 A19 1.70483 -0.00293 0.00000 -0.00689 -0.00645 1.69838 A20 2.08874 -0.00022 0.00000 -0.01611 -0.01610 2.07264 A21 2.13061 -0.00053 0.00000 -0.01380 -0.01458 2.11603 A22 1.74198 0.00008 0.00000 -0.00310 -0.00356 1.73843 A23 1.57558 0.00306 0.00000 0.03629 0.03585 1.61143 A24 2.00850 0.00075 0.00000 0.02127 0.02170 2.03020 A25 1.71011 -0.00193 0.00000 0.00312 0.00336 1.71348 A26 2.07135 0.00117 0.00000 0.01605 0.01613 2.08748 A27 2.07678 -0.00080 0.00000 0.00264 0.00212 2.07890 A28 1.72250 -0.00062 0.00000 -0.00581 -0.00582 1.71669 A29 1.64163 0.00219 0.00000 0.00672 0.00641 1.64805 A30 2.06024 -0.00023 0.00000 -0.02061 -0.02017 2.04006 A31 1.92370 0.00024 0.00000 0.00444 0.00504 1.92874 A32 1.88056 0.00064 0.00000 -0.00476 -0.00407 1.87649 A33 1.95335 0.00006 0.00000 0.00609 0.00401 1.95736 A34 1.85615 0.00008 0.00000 0.00320 0.00288 1.85903 A35 1.93974 -0.00078 0.00000 -0.00511 -0.00443 1.93531 A36 1.90673 -0.00021 0.00000 -0.00414 -0.00362 1.90310 A37 1.95500 0.00028 0.00000 0.00899 0.00751 1.96250 A38 1.95711 -0.00049 0.00000 -0.01783 -0.01726 1.93984 A39 1.84832 0.00034 0.00000 0.00497 0.00530 1.85362 A40 1.93506 -0.00017 0.00000 0.00331 0.00384 1.93889 A41 1.89912 -0.00026 0.00000 -0.00314 -0.00283 1.89629 A42 1.86398 0.00033 0.00000 0.00388 0.00367 1.86765 A43 2.28208 0.00139 0.00000 0.00667 0.00684 2.28892 A44 1.85817 -0.00066 0.00000 -0.00090 -0.00127 1.85690 A45 2.14283 -0.00073 0.00000 -0.00564 -0.00548 2.13735 A46 2.27784 0.00322 0.00000 0.01536 0.01547 2.29331 A47 1.85225 0.00064 0.00000 0.00319 0.00297 1.85522 A48 2.15298 -0.00386 0.00000 -0.01848 -0.01838 2.13460 A49 1.93737 -0.00168 0.00000 -0.00678 -0.00689 1.93047 D1 0.04241 -0.00009 0.00000 -0.01157 -0.01156 0.03085 D2 2.97804 -0.00069 0.00000 -0.03458 -0.03454 2.94350 D3 -2.85989 0.00017 0.00000 -0.00482 -0.00482 -2.86470 D4 0.07575 -0.00042 0.00000 -0.02783 -0.02779 0.04795 D5 -1.77811 0.00136 0.00000 0.00797 0.00779 -1.77033 D6 0.07094 -0.00046 0.00000 -0.00496 -0.00511 0.06583 D7 2.84395 -0.00031 0.00000 -0.02835 -0.02793 2.81602 D8 1.12361 0.00108 0.00000 0.00117 0.00100 1.12461 D9 2.97267 -0.00074 0.00000 -0.01175 -0.01189 2.96077 D10 -0.53751 -0.00059 0.00000 -0.03515 -0.03472 -0.57223 D11 -1.14308 -0.00115 0.00000 0.00398 0.00407 -1.13901 D12 -2.96723 0.00040 0.00000 0.00433 0.00419 -2.96304 D13 0.58781 0.00009 0.00000 0.01426 0.01404 0.60185 D14 1.79006 -0.00167 0.00000 -0.01882 -0.01864 1.77142 D15 -0.03409 -0.00012 0.00000 -0.01847 -0.01852 -0.05261 D16 -2.76224 -0.00043 0.00000 -0.00854 -0.00867 -2.77091 D17 0.05774 -0.00005 0.00000 -0.01766 -0.01754 0.04020 D18 -1.68970 0.00087 0.00000 -0.02869 -0.02852 -1.71822 D19 2.76810 0.00075 0.00000 -0.01043 -0.01020 2.75790 D20 1.89866 -0.00054 0.00000 -0.03120 -0.03167 1.86698 D21 0.15121 0.00038 0.00000 -0.04223 -0.04266 0.10855 D22 -1.67417 0.00026 0.00000 -0.02396 -0.02434 -1.69851 D23 -2.70323 -0.00028 0.00000 0.00128 0.00115 -2.70207 D24 1.83251 0.00064 0.00000 -0.00975 -0.00983 1.82268 D25 0.00713 0.00051 0.00000 0.00851 0.00849 0.01562 D26 3.12985 -0.00075 0.00000 0.01857 0.01840 -3.13494 D27 -1.04541 -0.00019 0.00000 0.03466 0.03462 -1.01079 D28 1.03477 -0.00006 0.00000 0.01400 0.01433 1.04910 D29 0.84622 0.00063 0.00000 0.04303 0.04309 0.88931 D30 2.95415 0.00119 0.00000 0.05911 0.05931 3.01346 D31 -1.24886 0.00133 0.00000 0.03845 0.03902 -1.20983 D32 -1.06313 -0.00004 0.00000 0.03883 0.03881 -1.02432 D33 1.04480 0.00052 0.00000 0.05491 0.05502 1.09982 D34 3.12498 0.00066 0.00000 0.03425 0.03474 -3.12347 D35 0.29637 -0.00038 0.00000 -0.00161 -0.00124 0.29513 D36 -2.86143 -0.00048 0.00000 0.00345 0.00388 -2.85755 D37 3.09537 -0.00070 0.00000 -0.02882 -0.02885 3.06652 D38 -0.06242 -0.00080 0.00000 -0.02375 -0.02373 -0.08615 D39 -1.27634 -0.00086 0.00000 -0.02105 -0.02150 -1.29783 D40 1.84905 -0.00096 0.00000 -0.01598 -0.01637 1.83268 D41 -1.11602 -0.00059 0.00000 0.04280 0.04266 -1.07336 D42 3.03741 0.00046 0.00000 0.06253 0.06225 3.09966 D43 1.02104 -0.00090 0.00000 0.03410 0.03324 1.05428 D44 2.92545 -0.00033 0.00000 0.04349 0.04359 2.96904 D45 0.79570 0.00072 0.00000 0.06321 0.06317 0.85887 D46 -1.22067 -0.00064 0.00000 0.03478 0.03417 -1.18650 D47 0.82564 0.00051 0.00000 0.04635 0.04622 0.87186 D48 -1.30411 0.00157 0.00000 0.06608 0.06581 -1.23830 D49 2.96270 0.00021 0.00000 0.03764 0.03680 2.99950 D50 -3.10600 0.00038 0.00000 0.01882 0.01874 -3.08726 D51 0.05090 -0.00014 0.00000 0.00964 0.00966 0.06056 D52 -0.35932 0.00125 0.00000 0.02473 0.02464 -0.33468 D53 2.79759 0.00073 0.00000 0.01554 0.01556 2.81314 D54 1.26255 -0.00051 0.00000 0.01071 0.01113 1.27369 D55 -1.86373 -0.00103 0.00000 0.00152 0.00205 -1.86168 D56 2.47791 -0.00023 0.00000 0.09992 0.09966 2.57757 D57 -1.78681 0.00036 0.00000 0.10343 0.10347 -1.68334 D58 0.30975 0.00056 0.00000 0.09889 0.09876 0.40851 D59 0.74570 0.00136 0.00000 0.08649 0.08658 0.83228 D60 2.76416 0.00194 0.00000 0.09000 0.09040 2.85456 D61 -1.42246 0.00214 0.00000 0.08546 0.08568 -1.33677 D62 -1.01659 -0.00026 0.00000 0.07057 0.07017 -0.94642 D63 1.00187 0.00032 0.00000 0.07407 0.07398 1.07586 D64 3.09844 0.00052 0.00000 0.06954 0.06927 -3.11547 D65 -0.75496 0.00019 0.00000 0.05610 0.05618 -0.69878 D66 -2.94361 0.00058 0.00000 0.05862 0.05875 -2.88486 D67 1.31287 0.00023 0.00000 0.06025 0.06018 1.37304 D68 1.01563 -0.00093 0.00000 0.06411 0.06422 1.07985 D69 -1.17302 -0.00054 0.00000 0.06663 0.06680 -1.10622 D70 3.08346 -0.00089 0.00000 0.06826 0.06822 -3.13150 D71 2.79745 -0.00045 0.00000 0.05735 0.05735 2.85479 D72 0.60880 -0.00006 0.00000 0.05987 0.05992 0.66872 D73 -1.41791 -0.00041 0.00000 0.06150 0.06135 -1.35656 D74 0.29676 -0.00075 0.00000 -0.10481 -0.10499 0.19177 D75 2.49749 -0.00131 0.00000 -0.11894 -0.11912 2.37837 D76 -1.74070 -0.00117 0.00000 -0.11420 -0.11414 -1.85485 D77 -1.86241 -0.00053 0.00000 -0.11127 -0.11122 -1.97363 D78 0.33832 -0.00110 0.00000 -0.12541 -0.12535 0.21297 D79 2.38331 -0.00095 0.00000 -0.12067 -0.12037 2.26294 D80 2.37797 -0.00005 0.00000 -0.10964 -0.10994 2.26803 D81 -1.70449 -0.00061 0.00000 -0.12378 -0.12407 -1.82856 D82 0.34050 -0.00046 0.00000 -0.11904 -0.11909 0.22141 D83 -0.09322 -0.00023 0.00000 -0.02503 -0.02490 -0.11812 D84 3.06217 -0.00073 0.00000 -0.03343 -0.03314 3.02903 D85 0.09715 0.00058 0.00000 0.03021 0.03016 0.12731 D86 -3.05919 0.00056 0.00000 0.03519 0.03507 -3.02412 Item Value Threshold Converged? Maximum Force 0.009646 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.213459 0.001800 NO RMS Displacement 0.047724 0.001200 NO Predicted change in Energy=-1.676215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802837 0.749662 1.638554 2 1 0 -1.256893 0.903176 2.548568 3 6 0 -3.203163 0.782739 1.660617 4 1 0 -3.713558 0.989168 2.580345 5 6 0 -3.171093 2.839521 -0.227209 6 1 0 -3.751688 2.738030 -1.114826 7 6 0 -1.806685 2.875343 -0.135110 8 1 0 -1.107529 2.841649 -0.937465 9 6 0 -1.149916 0.814146 0.434943 10 1 0 -0.085208 0.957916 0.431593 11 6 0 -3.873716 0.821277 0.470293 12 1 0 -4.930148 1.012559 0.462623 13 6 0 -1.751597 0.208116 -0.821008 14 1 0 -1.465614 0.781038 -1.692710 15 1 0 -1.320259 -0.779499 -0.945942 16 6 0 -3.300794 0.077671 -0.726007 17 1 0 -3.775028 0.393415 -1.645285 18 1 0 -3.552838 -0.968110 -0.581671 19 6 0 -1.446260 3.541090 1.137501 20 6 0 -3.729230 3.502486 0.976619 21 8 0 -0.386853 3.828710 1.598540 22 8 0 -4.852065 3.759818 1.286232 23 8 0 -2.643197 3.806310 1.794490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072263 0.000000 3 C 1.400891 2.142646 0.000000 4 H 2.143639 2.458376 1.071921 0.000000 5 C 3.117805 3.888256 2.792001 3.405941 0.000000 6 H 3.915703 4.796994 3.439060 4.088308 1.065483 7 C 2.768469 3.375477 3.090919 3.816742 1.367982 8 H 3.390537 3.991544 3.921840 4.753743 2.182376 9 C 1.370818 2.118202 2.391461 3.347483 2.936962 10 H 2.109591 2.420212 3.356015 4.216994 3.673846 11 C 2.378760 3.342708 1.366747 2.122771 2.247999 12 H 3.351418 4.225628 2.114352 2.442413 2.628295 13 C 2.518997 3.475901 2.931843 4.003566 3.048255 14 H 3.348436 4.248167 3.776756 4.832760 3.048558 15 H 3.041519 3.879048 3.574922 4.614192 4.127889 16 C 2.878645 3.947383 2.490507 3.454441 2.809526 17 H 3.847083 4.918258 3.377513 4.267862 2.891213 18 H 3.307967 4.309463 2.866286 3.722245 3.843101 19 C 2.858369 2.997593 3.311927 3.706042 2.308610 20 C 3.424498 3.916617 2.853353 2.981434 1.483321 21 O 3.389269 3.196603 4.148903 4.482623 3.473305 22 O 4.299182 4.762265 3.423747 3.263040 2.441950 23 O 3.173896 3.304340 3.077900 3.114407 2.302308 6 7 8 9 10 6 H 0.000000 7 C 2.182140 0.000000 8 H 2.652126 1.064767 0.000000 9 C 3.587803 2.237150 2.448688 0.000000 10 H 4.359277 2.638402 2.543209 1.074377 0.000000 11 C 2.490269 2.976292 3.703442 2.724038 3.791169 12 H 2.618084 3.685549 4.462985 3.785536 4.845347 13 C 3.238388 2.754558 2.713647 1.518784 2.215415 14 H 3.064295 2.632216 2.223677 2.151201 2.539580 15 H 4.279414 3.775173 3.627401 2.115553 2.538023 16 C 2.726169 3.226219 3.534785 2.552739 3.529145 17 H 2.403987 3.509269 3.689229 3.375733 4.271634 18 H 3.749569 4.245067 4.540968 3.159743 4.093988 19 C 3.321578 1.480765 2.215726 2.831542 3.003924 20 C 2.226891 2.307689 3.312664 3.764763 4.477811 21 O 4.458033 2.435236 2.815135 3.320214 3.113553 22 O 2.831954 3.475176 4.450777 4.807035 5.594998 23 O 3.291519 2.299958 3.279090 3.609889 4.063760 11 12 13 14 15 11 C 0.000000 12 H 1.073637 0.000000 13 C 2.558674 3.521082 0.000000 14 H 3.237152 4.086815 1.081614 0.000000 15 H 3.329917 4.269289 1.084917 1.736106 0.000000 16 C 1.520632 2.222982 1.557579 2.190234 2.169247 17 H 2.160666 2.482119 2.192724 2.342199 2.809039 18 H 2.100356 2.628798 2.164546 2.941162 2.269952 19 C 3.706088 4.357339 3.877848 3.953271 4.798343 20 C 2.732421 2.811785 4.242095 4.433459 5.275868 21 O 4.740866 5.464663 4.563490 4.613497 5.346141 22 O 3.202803 2.869122 5.164102 5.405116 6.169413 23 O 3.489713 3.848254 4.536825 4.764403 5.503615 16 17 18 19 20 16 C 0.000000 17 H 1.081510 0.000000 18 H 1.085365 1.741951 0.000000 19 C 4.348244 4.803636 5.265558 0.000000 20 C 3.848616 4.067284 4.737680 2.288957 0.000000 21 O 5.288182 5.814068 6.147053 1.190641 3.415361 22 O 4.473673 4.592001 5.246938 3.416061 1.192829 23 O 4.548416 4.976037 5.410053 1.390911 1.393086 21 22 23 21 O 0.000000 22 O 4.476651 0.000000 23 O 2.264948 2.267066 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854856 -0.793217 -1.397249 2 1 0 0.355839 -1.382141 -2.141493 3 6 0 0.791169 0.604479 -1.467133 4 1 0 0.221346 1.070309 -2.246440 5 6 0 -0.324953 0.668284 1.091279 6 1 0 0.116829 1.290853 1.834577 7 6 0 -0.371083 -0.698896 1.083194 8 1 0 -0.003381 -1.358547 1.833784 9 6 0 1.294341 -1.387081 -0.242553 10 1 0 1.182887 -2.450057 -0.133267 11 6 0 1.225828 1.331839 -0.394746 12 1 0 1.035544 2.387837 -0.357900 13 6 0 2.346099 -0.726793 0.631821 14 1 0 2.179988 -0.969038 1.672789 15 1 0 3.307193 -1.153817 0.365376 16 6 0 2.399803 0.815708 0.422392 17 1 0 2.474774 1.334509 1.368377 18 1 0 3.293161 1.058127 -0.144319 19 6 0 -1.488406 -1.118881 0.206914 20 6 0 -1.427984 1.169103 0.235274 21 8 0 -1.919381 -2.198674 -0.049862 22 8 0 -1.808202 2.276247 0.006131 23 8 0 -2.017691 0.045514 -0.339600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365826 0.8928125 0.6723776 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3297482438 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.005553 -0.002039 -0.010788 Ang= -1.41 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609691010 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600965 -0.000456307 -0.000755136 2 1 -0.000002508 0.000576476 -0.000091967 3 6 0.002242669 -0.000444096 -0.000499422 4 1 0.000092280 0.000468506 -0.000025754 5 6 0.000665854 0.003639713 0.001914215 6 1 -0.000172348 -0.000084500 0.000637260 7 6 -0.001716745 0.001457546 -0.001549172 8 1 0.000209926 -0.000986652 0.000106363 9 6 0.000091539 -0.001450285 0.002267808 10 1 -0.000175825 0.000802901 -0.000481008 11 6 -0.000638382 -0.003366488 -0.001661080 12 1 0.000046257 0.000427099 0.000235565 13 6 -0.000501339 0.000113085 -0.000630646 14 1 0.000652643 -0.000496929 -0.000232545 15 1 -0.000571439 -0.000299611 0.000686567 16 6 0.000284857 -0.000073510 0.001573355 17 1 0.000220770 0.000719827 0.000200524 18 1 -0.000337672 0.000089105 -0.000527645 19 6 0.000871605 -0.000034577 -0.000090503 20 6 -0.003455837 0.000510430 -0.000480355 21 8 0.001813440 0.000583336 0.000541566 22 8 0.001387950 -0.000316343 -0.001129028 23 8 -0.000406728 -0.001378727 -0.000008962 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639713 RMS 0.001108101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001964181 RMS 0.000507596 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12473 -0.00028 0.00330 0.00862 0.01104 Eigenvalues --- 0.01347 0.01663 0.01844 0.01903 0.02378 Eigenvalues --- 0.02517 0.02924 0.03206 0.03803 0.03945 Eigenvalues --- 0.04138 0.04238 0.04663 0.04819 0.05015 Eigenvalues --- 0.05096 0.05545 0.05663 0.06237 0.06799 Eigenvalues --- 0.07018 0.08132 0.08476 0.09092 0.09740 Eigenvalues --- 0.11600 0.11740 0.13228 0.13336 0.14167 Eigenvalues --- 0.15528 0.17860 0.18700 0.20688 0.21936 Eigenvalues --- 0.25084 0.26509 0.27546 0.28961 0.30846 Eigenvalues --- 0.32727 0.37737 0.37951 0.38843 0.39687 Eigenvalues --- 0.39795 0.40054 0.40208 0.40503 0.40662 Eigenvalues --- 0.40684 0.40965 0.41676 0.45241 0.59022 Eigenvalues --- 0.61722 0.72278 0.84865 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D23 D53 1 -0.63563 -0.51578 0.17739 0.13084 -0.12257 D35 R5 D19 D52 R22 1 0.12015 0.10806 -0.10701 -0.10656 -0.10494 RFO step: Lambda0=6.942694530D-05 Lambda=-1.91175162D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09503268 RMS(Int)= 0.00448634 Iteration 2 RMS(Cart)= 0.00583300 RMS(Int)= 0.00116566 Iteration 3 RMS(Cart)= 0.00001585 RMS(Int)= 0.00116559 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02628 0.00000 0.00000 -0.00043 -0.00043 2.02586 R2 2.64730 -0.00127 0.00000 -0.01385 -0.01304 2.63425 R3 2.59047 -0.00140 0.00000 -0.01413 -0.01392 2.57656 R4 2.02564 0.00002 0.00000 0.00079 0.00079 2.02642 R5 2.58278 0.00041 0.00000 0.01831 0.01887 2.60165 R6 2.01347 -0.00043 0.00000 -0.00230 -0.00230 2.01117 R7 2.58511 0.00000 0.00000 0.00871 0.00750 2.59261 R8 4.24810 0.00185 0.00000 -0.07183 -0.07212 4.17598 R9 2.80307 -0.00123 0.00000 -0.01138 -0.01141 2.79166 R10 2.01212 0.00009 0.00000 0.00094 0.00094 2.01306 R11 4.22760 0.00130 0.00000 0.01715 0.01694 4.24454 R12 2.79824 0.00058 0.00000 0.02280 0.02261 2.82085 R13 2.03028 -0.00007 0.00000 -0.00206 -0.00206 2.02822 R14 2.87009 0.00040 0.00000 0.00521 0.00484 2.87492 R15 2.02888 0.00003 0.00000 0.00211 0.00211 2.03099 R16 2.87358 -0.00135 0.00000 -0.05745 -0.05705 2.81653 R17 2.04395 0.00010 0.00000 0.00075 0.00075 2.04470 R18 2.05020 -0.00003 0.00000 0.00009 0.00009 2.05029 R19 2.94340 -0.00041 0.00000 0.01388 0.01393 2.95733 R20 2.04376 -0.00006 0.00000 0.00091 0.00091 2.04467 R21 2.05104 -0.00008 0.00000 -0.00112 -0.00112 2.04992 R22 2.24999 0.00196 0.00000 0.00082 0.00082 2.25080 R23 2.62844 0.00127 0.00000 0.00904 0.00927 2.63771 R24 2.25412 -0.00167 0.00000 -0.00323 -0.00323 2.25089 R25 2.63255 0.00082 0.00000 0.00681 0.00717 2.63972 A1 2.08541 0.00011 0.00000 0.00528 0.00588 2.09129 A2 2.08969 -0.00007 0.00000 0.00808 0.00878 2.09848 A3 2.08154 -0.00005 0.00000 -0.01718 -0.01875 2.06279 A4 2.08750 -0.00027 0.00000 -0.00953 -0.00930 2.07820 A5 2.06846 0.00050 0.00000 0.01579 0.01434 2.08280 A6 2.10392 -0.00027 0.00000 -0.01492 -0.01458 2.08934 A7 2.21689 -0.00014 0.00000 0.01149 0.01152 2.22841 A8 1.57344 0.00012 0.00000 -0.01274 -0.01035 1.56310 A9 2.11021 -0.00071 0.00000 -0.03527 -0.03533 2.07487 A10 1.89058 -0.00071 0.00000 -0.01650 -0.02155 1.86902 A11 1.88488 0.00097 0.00000 0.01233 0.01234 1.89722 A12 1.60265 0.00018 0.00000 0.05893 0.06143 1.66408 A13 2.21849 -0.00004 0.00000 -0.00196 -0.00233 2.21617 A14 1.86067 0.00034 0.00000 0.02715 0.02221 1.88288 A15 1.88852 0.00021 0.00000 -0.00590 -0.00556 1.88296 A16 1.54088 -0.00014 0.00000 0.01830 0.02037 1.56125 A17 2.09673 -0.00005 0.00000 0.01730 0.01731 2.11404 A18 1.69490 -0.00052 0.00000 -0.07383 -0.07155 1.62335 A19 1.69838 -0.00034 0.00000 0.01707 0.01669 1.71507 A20 2.07264 0.00023 0.00000 0.03455 0.03513 2.10778 A21 2.11603 -0.00008 0.00000 -0.01444 -0.01582 2.10020 A22 1.73843 -0.00030 0.00000 -0.03748 -0.03642 1.70200 A23 1.61143 0.00050 0.00000 0.00292 0.00171 1.61314 A24 2.03020 -0.00010 0.00000 -0.01470 -0.01379 2.01641 A25 1.71348 -0.00073 0.00000 0.00131 0.00052 1.71399 A26 2.08748 0.00026 0.00000 -0.03247 -0.03223 2.05526 A27 2.07890 -0.00037 0.00000 0.01719 0.01635 2.09525 A28 1.71669 -0.00048 0.00000 -0.00494 -0.00378 1.71291 A29 1.64805 0.00106 0.00000 0.01885 0.01742 1.66547 A30 2.04006 0.00018 0.00000 0.00966 0.01040 2.05046 A31 1.92874 -0.00010 0.00000 -0.00918 -0.00781 1.92094 A32 1.87649 0.00008 0.00000 -0.01105 -0.00961 1.86689 A33 1.95736 -0.00005 0.00000 0.01240 0.00740 1.96476 A34 1.85903 0.00003 0.00000 0.00470 0.00396 1.86299 A35 1.93531 0.00018 0.00000 0.01845 0.01964 1.95495 A36 1.90310 -0.00014 0.00000 -0.01694 -0.01515 1.88795 A37 1.96250 0.00008 0.00000 0.00009 -0.00405 1.95845 A38 1.93984 -0.00017 0.00000 0.00262 0.00407 1.94391 A39 1.85362 0.00004 0.00000 0.00602 0.00709 1.86071 A40 1.93889 -0.00002 0.00000 -0.00440 -0.00357 1.93532 A41 1.89629 0.00005 0.00000 0.00630 0.00790 1.90419 A42 1.86765 0.00004 0.00000 -0.01058 -0.01121 1.85644 A43 2.28892 0.00044 0.00000 0.00431 0.00480 2.29372 A44 1.85690 -0.00125 0.00000 -0.01529 -0.01643 1.84047 A45 2.13735 0.00081 0.00000 0.01087 0.01132 2.14867 A46 2.29331 -0.00032 0.00000 -0.01542 -0.01499 2.27832 A47 1.85522 -0.00079 0.00000 -0.01032 -0.01118 1.84404 A48 2.13460 0.00111 0.00000 0.02574 0.02616 2.16076 A49 1.93047 0.00082 0.00000 0.01070 0.01021 1.94069 D1 0.03085 -0.00004 0.00000 -0.03597 -0.03595 -0.00510 D2 2.94350 -0.00024 0.00000 -0.07980 -0.08021 2.86329 D3 -2.86470 0.00006 0.00000 -0.01973 -0.01934 -2.88404 D4 0.04795 -0.00014 0.00000 -0.06356 -0.06360 -0.01565 D5 -1.77033 0.00054 0.00000 0.01586 0.01456 -1.75576 D6 0.06583 0.00005 0.00000 -0.00814 -0.00807 0.05777 D7 2.81602 0.00017 0.00000 0.00465 0.00563 2.82165 D8 1.12461 0.00047 0.00000 -0.00083 -0.00255 1.12206 D9 2.96077 -0.00002 0.00000 -0.02483 -0.02519 2.93559 D10 -0.57223 0.00010 0.00000 -0.01203 -0.01149 -0.58372 D11 -1.13901 -0.00060 0.00000 -0.00114 0.00041 -1.13860 D12 -2.96304 0.00035 0.00000 0.01351 0.01376 -2.94928 D13 0.60185 0.00011 0.00000 0.02583 0.02534 0.62718 D14 1.77142 -0.00081 0.00000 -0.04461 -0.04339 1.72803 D15 -0.05261 0.00014 0.00000 -0.02997 -0.03004 -0.08265 D16 -2.77091 -0.00009 0.00000 -0.01764 -0.01846 -2.78937 D17 0.04020 -0.00006 0.00000 -0.08042 -0.08055 -0.04035 D18 -1.71822 -0.00013 0.00000 -0.12634 -0.12536 -1.84359 D19 2.75790 0.00024 0.00000 -0.05242 -0.05193 2.70597 D20 1.86698 -0.00058 0.00000 -0.10588 -0.10731 1.75967 D21 0.10855 -0.00065 0.00000 -0.15180 -0.15212 -0.04357 D22 -1.69851 -0.00028 0.00000 -0.07788 -0.07869 -1.77720 D23 -2.70207 -0.00028 0.00000 -0.04146 -0.04219 -2.74426 D24 1.82268 -0.00035 0.00000 -0.08739 -0.08700 1.73568 D25 0.01562 0.00002 0.00000 -0.01346 -0.01357 0.00205 D26 -3.13494 -0.00002 0.00000 0.12718 0.12681 -3.00813 D27 -1.01079 -0.00006 0.00000 0.09235 0.09241 -0.91838 D28 1.04910 0.00027 0.00000 0.10534 0.10609 1.15520 D29 0.88931 0.00028 0.00000 0.12470 0.12421 1.01352 D30 3.01346 0.00024 0.00000 0.08987 0.08981 3.10327 D31 -1.20983 0.00056 0.00000 0.10287 0.10349 -1.10634 D32 -1.02432 -0.00072 0.00000 0.09270 0.09267 -0.93165 D33 1.09982 -0.00076 0.00000 0.05787 0.05827 1.15809 D34 -3.12347 -0.00043 0.00000 0.07087 0.07196 -3.05151 D35 0.29513 -0.00021 0.00000 -0.00098 -0.00114 0.29399 D36 -2.85755 -0.00048 0.00000 -0.00115 -0.00172 -2.85926 D37 3.06652 0.00011 0.00000 -0.02525 -0.02409 3.04243 D38 -0.08615 -0.00015 0.00000 -0.02542 -0.02467 -0.11082 D39 -1.29783 -0.00043 0.00000 -0.01987 -0.02176 -1.31960 D40 1.83268 -0.00069 0.00000 -0.02004 -0.02234 1.81034 D41 -1.07336 0.00003 0.00000 0.12278 0.12338 -0.94999 D42 3.09966 -0.00004 0.00000 0.09141 0.09163 -3.09190 D43 1.05428 0.00000 0.00000 0.11081 0.10980 1.16408 D44 2.96904 0.00006 0.00000 0.11296 0.11313 3.08217 D45 0.85887 -0.00001 0.00000 0.08159 0.08138 0.94026 D46 -1.18650 0.00002 0.00000 0.10098 0.09955 -1.08695 D47 0.87186 0.00015 0.00000 0.09599 0.09600 0.96785 D48 -1.23830 0.00008 0.00000 0.06462 0.06424 -1.17406 D49 2.99950 0.00011 0.00000 0.08401 0.08242 3.08192 D50 -3.08726 0.00004 0.00000 0.02687 0.02588 -3.06138 D51 0.06056 0.00012 0.00000 0.04771 0.04687 0.10743 D52 -0.33468 0.00030 0.00000 0.04759 0.04732 -0.28736 D53 2.81314 0.00039 0.00000 0.06842 0.06831 2.88145 D54 1.27369 -0.00018 0.00000 0.02821 0.03034 1.30403 D55 -1.86168 -0.00009 0.00000 0.04905 0.05134 -1.81034 D56 2.57757 0.00031 0.00000 0.16935 0.16836 2.74593 D57 -1.68334 0.00034 0.00000 0.16379 0.16361 -1.51973 D58 0.40851 0.00019 0.00000 0.14311 0.14311 0.55162 D59 0.83228 0.00041 0.00000 0.14955 0.15014 0.98242 D60 2.85456 0.00044 0.00000 0.14398 0.14538 2.99994 D61 -1.33677 0.00029 0.00000 0.12330 0.12488 -1.21189 D62 -0.94642 0.00050 0.00000 0.19237 0.19192 -0.75450 D63 1.07586 0.00053 0.00000 0.18680 0.18716 1.26302 D64 -3.11547 0.00038 0.00000 0.16613 0.16666 -2.94881 D65 -0.69878 0.00032 0.00000 0.11093 0.11070 -0.58808 D66 -2.88486 0.00042 0.00000 0.11465 0.11538 -2.76949 D67 1.37304 0.00044 0.00000 0.12243 0.12254 1.49559 D68 1.07985 0.00001 0.00000 0.12686 0.12523 1.20508 D69 -1.10622 0.00011 0.00000 0.13059 0.12990 -0.97632 D70 -3.13150 0.00014 0.00000 0.13837 0.13707 -2.99443 D71 2.85479 0.00006 0.00000 0.13309 0.13242 2.98722 D72 0.66872 0.00016 0.00000 0.13681 0.13710 0.80581 D73 -1.35656 0.00019 0.00000 0.14459 0.14426 -1.21230 D74 0.19177 -0.00009 0.00000 -0.17008 -0.17014 0.02163 D75 2.37837 -0.00028 0.00000 -0.16997 -0.17061 2.20776 D76 -1.85485 -0.00021 0.00000 -0.18158 -0.18155 -2.03639 D77 -1.97363 -0.00006 0.00000 -0.18105 -0.18050 -2.15413 D78 0.21297 -0.00024 0.00000 -0.18093 -0.18097 0.03199 D79 2.26294 -0.00018 0.00000 -0.19254 -0.19191 2.07103 D80 2.26803 -0.00011 0.00000 -0.18727 -0.18742 2.08061 D81 -1.82856 -0.00030 0.00000 -0.18715 -0.18789 -2.01645 D82 0.22141 -0.00024 0.00000 -0.19876 -0.19883 0.02258 D83 -0.11812 -0.00026 0.00000 -0.06588 -0.06509 -0.18321 D84 3.02903 -0.00018 0.00000 -0.04727 -0.04628 2.98275 D85 0.12731 0.00029 0.00000 0.05816 0.05755 0.18486 D86 -3.02412 0.00004 0.00000 0.05771 0.05672 -2.96739 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.379541 0.001800 NO RMS Displacement 0.094804 0.001200 NO Predicted change in Energy=-1.879425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820979 0.777360 1.664093 2 1 0 -1.315936 0.990312 2.585422 3 6 0 -3.214182 0.747544 1.628055 4 1 0 -3.762874 0.934831 2.530146 5 6 0 -3.242744 2.843968 -0.175082 6 1 0 -3.901387 2.793464 -1.009531 7 6 0 -1.870991 2.862238 -0.189403 8 1 0 -1.238160 2.794252 -1.043621 9 6 0 -1.147361 0.844182 0.480547 10 1 0 -0.095754 1.057701 0.458633 11 6 0 -3.858850 0.804845 0.412937 12 1 0 -4.921989 0.962347 0.417284 13 6 0 -1.703772 0.161220 -0.759797 14 1 0 -1.296988 0.621094 -1.650743 15 1 0 -1.345303 -0.862712 -0.745098 16 6 0 -3.268315 0.130371 -0.777766 17 1 0 -3.651825 0.549044 -1.698819 18 1 0 -3.603410 -0.900914 -0.747948 19 6 0 -1.408322 3.530977 1.062380 20 6 0 -3.712201 3.492896 1.066237 21 8 0 -0.318965 3.831038 1.439107 22 8 0 -4.813660 3.765524 1.428490 23 8 0 -2.562203 3.744652 1.818163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072037 0.000000 3 C 1.393987 2.139819 0.000000 4 H 2.132088 2.448191 1.072337 0.000000 5 C 3.110442 3.843047 2.765341 3.351656 0.000000 6 H 3.942212 4.781171 3.408064 4.000377 1.064268 7 C 2.790101 3.392911 3.095036 3.832762 1.371950 8 H 3.426259 4.053419 3.902759 4.754308 2.185220 9 C 1.363454 2.116665 2.365980 3.324151 2.969785 10 H 2.123235 2.452879 3.344897 4.213553 3.673675 11 C 2.391457 3.349702 1.376733 2.123366 2.209836 12 H 3.347389 4.207757 2.104451 2.410081 2.590610 13 C 2.503719 3.468184 2.885646 3.957537 3.147612 14 H 3.359632 4.252267 3.800281 4.864037 3.302228 15 H 2.953017 3.811420 3.423082 4.450060 4.202936 16 C 2.911366 3.982752 2.484313 3.440062 2.779836 17 H 3.835793 4.899573 3.361403 4.247978 2.784924 18 H 3.436801 4.463253 2.917928 3.760490 3.805574 19 C 2.848640 2.963642 3.365801 3.799767 2.316980 20 C 3.362779 3.783243 2.846158 2.947761 1.477285 21 O 3.410515 3.221446 4.233900 4.630215 3.482585 22 O 4.235655 4.612414 3.421456 3.214128 2.426621 23 O 3.062347 3.119015 3.073089 3.137456 2.290719 6 7 8 9 10 6 H 0.000000 7 C 2.190856 0.000000 8 H 2.663446 1.065263 0.000000 9 C 3.688454 2.246113 2.476713 0.000000 10 H 4.432970 2.613000 2.564658 1.073288 0.000000 11 C 2.445368 2.923570 3.598238 2.712618 3.771859 12 H 2.535827 3.645030 4.365858 3.777008 4.827354 13 C 3.438108 2.765648 2.688905 1.521343 2.207708 14 H 3.451556 2.736370 2.257138 2.148152 2.466385 15 H 4.468905 3.802682 3.670692 2.110657 2.588113 16 C 2.747100 3.124385 3.359831 2.567358 3.528989 17 H 2.361106 3.286423 3.360956 3.333030 4.190343 18 H 3.715594 4.180258 4.397281 3.253727 4.194718 19 C 3.324472 1.492727 2.237623 2.761431 2.864339 20 C 2.198593 2.316121 3.325730 3.733245 4.402050 21 O 4.461629 2.449367 2.843199 3.244439 2.950008 22 O 2.778685 3.477472 4.454089 4.782739 5.525538 23 O 3.270172 2.299293 3.293350 3.493382 3.892480 11 12 13 14 15 11 C 0.000000 12 H 1.074751 0.000000 13 C 2.536517 3.519125 0.000000 14 H 3.294795 4.187341 1.082009 0.000000 15 H 3.231054 4.180270 1.084966 1.739025 0.000000 16 C 1.490443 2.203399 1.564950 2.211114 2.164545 17 H 2.137243 2.502405 2.197062 2.356430 2.867522 18 H 2.079066 2.562842 2.176440 2.907082 2.258432 19 C 3.722722 4.399985 3.842250 3.980057 4.751363 20 C 2.770185 2.878959 4.297470 4.632761 5.277732 21 O 4.768821 5.519179 4.496713 4.561517 5.277822 22 O 3.272404 2.981958 5.239371 5.633480 6.178556 23 O 3.506910 3.907976 4.497084 4.836392 5.411003 16 17 18 19 20 16 C 0.000000 17 H 1.081991 0.000000 18 H 1.084770 1.734611 0.000000 19 C 4.290668 4.642139 5.266626 0.000000 20 C 3.860564 4.039239 4.754857 2.304197 0.000000 21 O 5.225717 5.632586 6.161343 1.191074 3.430367 22 O 4.524378 4.634185 5.289351 3.432984 1.191120 23 O 4.505604 4.875280 5.408356 1.395817 1.396878 21 22 23 21 O 0.000000 22 O 4.495185 0.000000 23 O 2.276678 2.285025 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815093 -0.697743 -1.441277 2 1 0 0.257674 -1.218021 -2.194841 3 6 0 0.824285 0.696110 -1.424206 4 1 0 0.273400 1.230025 -2.173452 5 6 0 -0.357346 0.703608 1.075955 6 1 0 0.012774 1.373096 1.815861 7 6 0 -0.336011 -0.667963 1.100128 8 1 0 0.088425 -1.288995 1.854421 9 6 0 1.251350 -1.358348 -0.331192 10 1 0 1.089956 -2.413744 -0.221475 11 6 0 1.251142 1.353996 -0.292671 12 1 0 1.080590 2.413581 -0.235377 13 6 0 2.366559 -0.773325 0.522355 14 1 0 2.318582 -1.178677 1.524418 15 1 0 3.304061 -1.111030 0.093173 16 6 0 2.365322 0.791624 0.522044 17 1 0 2.348672 1.177546 1.532733 18 1 0 3.287112 1.147258 0.074209 19 6 0 -1.445085 -1.159117 0.230095 20 6 0 -1.465947 1.144848 0.204932 21 8 0 -1.846793 -2.258792 0.010998 22 8 0 -1.888131 2.236109 -0.017948 23 8 0 -1.974752 -0.018965 -0.376382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2325917 0.9004862 0.6746575 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4306971109 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.010546 -0.000194 -0.007441 Ang= -1.48 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609004564 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001510451 0.000473693 0.002400193 2 1 -0.000385324 -0.000849243 0.000380448 3 6 -0.003786955 0.002449018 0.000350150 4 1 -0.000499406 -0.000662462 -0.000100825 5 6 0.001393520 -0.001971088 -0.001805397 6 1 0.001160439 -0.001465720 -0.002532816 7 6 0.001168032 0.004446668 0.005888475 8 1 -0.000058253 0.001140873 0.000682999 9 6 0.002014661 0.001063534 -0.011977253 10 1 0.000459248 -0.000259538 0.002850983 11 6 -0.005589971 0.005360890 0.017934689 12 1 0.000114497 -0.000115055 -0.001769356 13 6 -0.000008313 -0.002984961 0.001872395 14 1 -0.002014500 -0.000608283 -0.000378082 15 1 0.000864596 0.000078314 0.000022356 16 6 0.006571123 -0.003532963 -0.011748119 17 1 -0.000122073 0.000725841 -0.000064304 18 1 0.001619432 -0.001052841 -0.000645118 19 6 -0.005338572 -0.006713603 -0.007942261 20 6 0.005838045 -0.002777203 -0.002010318 21 8 -0.000825796 0.001092544 0.001094950 22 8 0.001565556 0.001305098 0.003885343 23 8 -0.002629537 0.004856486 0.003610868 ------------------------------------------------------------------- Cartesian Forces: Max 0.017934689 RMS 0.004016875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014162844 RMS 0.001824211 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 26 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11716 -0.00191 0.00231 0.00541 0.01055 Eigenvalues --- 0.01312 0.01640 0.01842 0.01874 0.02360 Eigenvalues --- 0.02543 0.02939 0.03200 0.03808 0.03946 Eigenvalues --- 0.04206 0.04256 0.04680 0.04808 0.05016 Eigenvalues --- 0.05476 0.05584 0.05745 0.06215 0.06883 Eigenvalues --- 0.07065 0.08129 0.08429 0.09092 0.09743 Eigenvalues --- 0.11588 0.11966 0.13098 0.13252 0.14425 Eigenvalues --- 0.15530 0.17915 0.19715 0.20890 0.22399 Eigenvalues --- 0.25191 0.26752 0.27933 0.28866 0.30947 Eigenvalues --- 0.32872 0.37745 0.37962 0.38860 0.39756 Eigenvalues --- 0.39799 0.40054 0.40212 0.40508 0.40665 Eigenvalues --- 0.40697 0.40974 0.41840 0.45304 0.59039 Eigenvalues --- 0.61781 0.72328 0.84887 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D23 D53 1 0.63499 0.51624 -0.17497 -0.12671 0.12406 D35 D19 D16 D52 R5 1 -0.11779 0.11036 -0.10787 0.10522 -0.10309 RFO step: Lambda0=4.004651282D-06 Lambda=-4.21838122D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.05132937 RMS(Int)= 0.00142918 Iteration 2 RMS(Cart)= 0.00180472 RMS(Int)= 0.00055899 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00055899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02586 -0.00002 0.00000 0.00045 0.00045 2.02630 R2 2.63425 0.00148 0.00000 0.01467 0.01430 2.64855 R3 2.57656 0.00621 0.00000 0.00252 0.00239 2.57894 R4 2.02642 0.00006 0.00000 -0.00008 -0.00008 2.02634 R5 2.60165 -0.00324 0.00000 -0.01759 -0.01783 2.58382 R6 2.01117 0.00134 0.00000 0.00580 0.00580 2.01697 R7 2.59261 -0.00231 0.00000 -0.01809 -0.01815 2.57446 R8 4.17598 -0.00019 0.00000 -0.12780 -0.12778 4.04820 R9 2.79166 0.00211 0.00000 0.03304 0.03326 2.82493 R10 2.01306 -0.00066 0.00000 -0.00477 -0.00477 2.00828 R11 4.24454 0.00030 0.00000 0.19993 0.19959 4.44413 R12 2.82085 -0.00586 0.00000 -0.05280 -0.05275 2.76810 R13 2.02822 0.00034 0.00000 -0.00051 -0.00051 2.02771 R14 2.87492 -0.00001 0.00000 -0.01676 -0.01621 2.85871 R15 2.03099 -0.00014 0.00000 -0.00028 -0.00028 2.03071 R16 2.81653 0.01416 0.00000 0.10158 0.10171 2.91824 R17 2.04470 -0.00070 0.00000 -0.00124 -0.00124 2.04346 R18 2.05029 0.00021 0.00000 0.00156 0.00156 2.05185 R19 2.95733 -0.00199 0.00000 -0.00616 -0.00527 2.95206 R20 2.04467 0.00038 0.00000 0.00015 0.00015 2.04482 R21 2.04992 0.00048 0.00000 -0.00023 -0.00023 2.04969 R22 2.25080 -0.00013 0.00000 0.00139 0.00139 2.25219 R23 2.63771 -0.00053 0.00000 0.00842 0.00803 2.64575 R24 2.25089 0.00003 0.00000 0.00175 0.00175 2.25264 R25 2.63972 -0.00365 0.00000 -0.02076 -0.02109 2.61863 A1 2.09129 -0.00152 0.00000 -0.01322 -0.01340 2.07789 A2 2.09848 -0.00015 0.00000 -0.00398 -0.00429 2.09419 A3 2.06279 0.00171 0.00000 0.02239 0.02268 2.08547 A4 2.07820 0.00142 0.00000 0.00369 0.00347 2.08166 A5 2.08280 -0.00187 0.00000 -0.01127 -0.01102 2.07178 A6 2.08934 0.00051 0.00000 0.00205 0.00186 2.09120 A7 2.22841 -0.00100 0.00000 -0.02344 -0.02538 2.20303 A8 1.56310 -0.00021 0.00000 0.03130 0.03199 1.59509 A9 2.07487 0.00244 0.00000 0.01080 0.00893 2.08380 A10 1.86902 0.00218 0.00000 0.03660 0.03613 1.90516 A11 1.89722 -0.00175 0.00000 -0.02370 -0.02396 1.87326 A12 1.66408 -0.00100 0.00000 0.01739 0.01775 1.68183 A13 2.21617 0.00063 0.00000 0.01927 0.01768 2.23385 A14 1.88288 -0.00090 0.00000 -0.03148 -0.03182 1.85106 A15 1.88296 -0.00046 0.00000 0.02319 0.02231 1.90527 A16 1.56125 -0.00058 0.00000 -0.02036 -0.02000 1.54125 A17 2.11404 -0.00019 0.00000 -0.00861 -0.01029 2.10375 A18 1.62335 0.00172 0.00000 -0.03707 -0.03660 1.58675 A19 1.71507 -0.00170 0.00000 -0.03984 -0.03945 1.67562 A20 2.10778 -0.00093 0.00000 -0.00725 -0.00847 2.09931 A21 2.10020 0.00012 0.00000 0.01231 0.01105 2.11126 A22 1.70200 0.00026 0.00000 -0.00363 -0.00361 1.69840 A23 1.61314 0.00208 0.00000 -0.02202 -0.02209 1.59105 A24 2.01641 0.00064 0.00000 0.01947 0.01931 2.03571 A25 1.71399 0.00069 0.00000 0.02854 0.02915 1.74314 A26 2.05526 0.00008 0.00000 0.01773 0.01660 2.07185 A27 2.09525 0.00027 0.00000 -0.01186 -0.01255 2.08270 A28 1.71291 0.00091 0.00000 0.01788 0.01747 1.73038 A29 1.66547 -0.00203 0.00000 -0.00188 -0.00214 1.66333 A30 2.05046 -0.00016 0.00000 -0.02523 -0.02471 2.02575 A31 1.92094 0.00058 0.00000 0.00494 0.00499 1.92592 A32 1.86689 0.00037 0.00000 0.00153 0.00145 1.86833 A33 1.96476 -0.00019 0.00000 -0.00079 -0.00078 1.96398 A34 1.86299 -0.00006 0.00000 -0.00485 -0.00484 1.85815 A35 1.95495 -0.00106 0.00000 -0.00810 -0.00828 1.94667 A36 1.88795 0.00043 0.00000 0.00756 0.00774 1.89569 A37 1.95845 -0.00010 0.00000 0.00446 0.00404 1.96249 A38 1.94391 0.00040 0.00000 -0.00585 -0.00576 1.93815 A39 1.86071 0.00051 0.00000 -0.00378 -0.00361 1.85710 A40 1.93532 -0.00031 0.00000 0.00024 0.00033 1.93565 A41 1.90419 -0.00072 0.00000 -0.00256 -0.00238 1.90181 A42 1.85644 0.00024 0.00000 0.00755 0.00748 1.86392 A43 2.29372 -0.00018 0.00000 0.01068 0.01088 2.30460 A44 1.84047 0.00410 0.00000 0.01471 0.01411 1.85459 A45 2.14867 -0.00391 0.00000 -0.02489 -0.02469 2.12398 A46 2.27832 0.00382 0.00000 0.00902 0.00908 2.28740 A47 1.84404 0.00221 0.00000 0.01078 0.01040 1.85445 A48 2.16076 -0.00602 0.00000 -0.02002 -0.01991 2.14085 A49 1.94069 -0.00396 0.00000 -0.01002 -0.01147 1.92922 D1 -0.00510 -0.00012 0.00000 -0.01525 -0.01517 -0.02027 D2 2.86329 0.00022 0.00000 -0.03741 -0.03701 2.82628 D3 -2.88404 -0.00022 0.00000 -0.03650 -0.03652 -2.92057 D4 -0.01565 0.00012 0.00000 -0.05866 -0.05836 -0.07401 D5 -1.75576 0.00031 0.00000 -0.02854 -0.02883 -1.78459 D6 0.05777 -0.00075 0.00000 -0.06091 -0.06038 -0.00261 D7 2.82165 -0.00114 0.00000 0.01898 0.01916 2.84081 D8 1.12206 0.00020 0.00000 -0.00861 -0.00864 1.11342 D9 2.93559 -0.00087 0.00000 -0.04099 -0.04019 2.89540 D10 -0.58372 -0.00125 0.00000 0.03891 0.03935 -0.54437 D11 -1.13860 0.00088 0.00000 -0.00238 -0.00223 -1.14082 D12 -2.94928 -0.00060 0.00000 -0.04456 -0.04534 -2.99462 D13 0.62718 -0.00104 0.00000 0.00994 0.00965 0.63683 D14 1.72803 0.00135 0.00000 -0.02444 -0.02395 1.70409 D15 -0.08265 -0.00013 0.00000 -0.06663 -0.06706 -0.14971 D16 -2.78937 -0.00056 0.00000 -0.01212 -0.01207 -2.80145 D17 -0.04035 0.00025 0.00000 -0.14347 -0.14314 -0.18349 D18 -1.84359 0.00148 0.00000 -0.09902 -0.09758 -1.94117 D19 2.70597 0.00008 0.00000 -0.05446 -0.05263 2.65334 D20 1.75967 0.00134 0.00000 -0.08096 -0.08193 1.67774 D21 -0.04357 0.00257 0.00000 -0.03651 -0.03637 -0.07994 D22 -1.77720 0.00117 0.00000 0.00806 0.00858 -1.76862 D23 -2.74426 0.00043 0.00000 -0.05552 -0.05699 -2.80125 D24 1.73568 0.00167 0.00000 -0.01107 -0.01143 1.72426 D25 0.00205 0.00027 0.00000 0.03350 0.03353 0.03558 D26 -3.00813 -0.00062 0.00000 0.03639 0.03686 -2.97127 D27 -0.91838 -0.00014 0.00000 0.06631 0.06695 -0.85143 D28 1.15520 -0.00058 0.00000 0.04333 0.04433 1.19953 D29 1.01352 0.00001 0.00000 0.04035 0.04060 1.05412 D30 3.10327 0.00049 0.00000 0.07027 0.07069 -3.10923 D31 -1.10634 0.00005 0.00000 0.04729 0.04808 -1.05826 D32 -0.93165 0.00176 0.00000 0.05121 0.05097 -0.88069 D33 1.15809 0.00224 0.00000 0.08114 0.08106 1.23915 D34 -3.05151 0.00181 0.00000 0.05815 0.05844 -2.99307 D35 0.29399 0.00033 0.00000 0.12355 0.12448 0.41846 D36 -2.85926 0.00101 0.00000 0.10134 0.10239 -2.75687 D37 3.04243 -0.00072 0.00000 0.03561 0.03609 3.07852 D38 -0.11082 -0.00003 0.00000 0.01341 0.01401 -0.09681 D39 -1.31960 0.00085 0.00000 0.07667 0.07627 -1.24332 D40 1.81034 0.00153 0.00000 0.05447 0.05419 1.86453 D41 -0.94999 -0.00029 0.00000 0.04790 0.04703 -0.90296 D42 -3.09190 0.00103 0.00000 0.06635 0.06580 -3.02610 D43 1.16408 0.00000 0.00000 0.05069 0.05015 1.21423 D44 3.08217 -0.00051 0.00000 0.04322 0.04276 3.12493 D45 0.94026 0.00082 0.00000 0.06166 0.06153 1.00178 D46 -1.08695 -0.00021 0.00000 0.04600 0.04589 -1.04107 D47 0.96785 -0.00031 0.00000 0.05374 0.05354 1.02140 D48 -1.17406 0.00101 0.00000 0.07219 0.07231 -1.10175 D49 3.08192 -0.00002 0.00000 0.05653 0.05667 3.13859 D50 -3.06138 0.00022 0.00000 -0.04807 -0.04831 -3.10969 D51 0.10743 -0.00048 0.00000 -0.06925 -0.06982 0.03762 D52 -0.28736 0.00029 0.00000 0.04167 0.04112 -0.24624 D53 2.88145 -0.00041 0.00000 0.02049 0.01961 2.90107 D54 1.30403 0.00064 0.00000 -0.00513 -0.00437 1.29966 D55 -1.81034 -0.00006 0.00000 -0.02631 -0.02588 -1.83622 D56 2.74593 -0.00098 0.00000 -0.01072 -0.01090 2.73503 D57 -1.51973 -0.00055 0.00000 -0.01308 -0.01326 -1.53299 D58 0.55162 0.00010 0.00000 -0.00329 -0.00327 0.54835 D59 0.98242 -0.00028 0.00000 0.04723 0.04720 1.02962 D60 2.99994 0.00015 0.00000 0.04487 0.04484 3.04478 D61 -1.21189 0.00081 0.00000 0.05466 0.05483 -1.15706 D62 -0.75450 -0.00167 0.00000 0.05970 0.06016 -0.69433 D63 1.26302 -0.00124 0.00000 0.05734 0.05781 1.32083 D64 -2.94881 -0.00058 0.00000 0.06713 0.06780 -2.88101 D65 -0.58808 -0.00011 0.00000 0.02717 0.02708 -0.56100 D66 -2.76949 0.00006 0.00000 0.02797 0.02803 -2.74146 D67 1.49559 -0.00072 0.00000 0.02419 0.02417 1.51976 D68 1.20508 -0.00049 0.00000 0.05693 0.05707 1.26216 D69 -0.97632 -0.00032 0.00000 0.05772 0.05802 -0.91830 D70 -2.99443 -0.00110 0.00000 0.05394 0.05417 -2.94027 D71 2.98722 -0.00060 0.00000 0.07111 0.07069 3.05790 D72 0.80581 -0.00043 0.00000 0.07191 0.07164 0.87745 D73 -1.21230 -0.00121 0.00000 0.06812 0.06778 -1.14452 D74 0.02163 -0.00107 0.00000 -0.03197 -0.03189 -0.01026 D75 2.20776 -0.00085 0.00000 -0.03613 -0.03619 2.17156 D76 -2.03639 -0.00117 0.00000 -0.02834 -0.02833 -2.06473 D77 -2.15413 -0.00086 0.00000 -0.03159 -0.03146 -2.18559 D78 0.03199 -0.00065 0.00000 -0.03575 -0.03576 -0.00376 D79 2.07103 -0.00097 0.00000 -0.02796 -0.02790 2.04313 D80 2.08061 -0.00044 0.00000 -0.02568 -0.02554 2.05507 D81 -2.01645 -0.00023 0.00000 -0.02984 -0.02984 -2.04629 D82 0.02258 -0.00055 0.00000 -0.02205 -0.02198 0.00060 D83 -0.18321 0.00080 0.00000 0.08112 0.08089 -0.10232 D84 2.98275 0.00011 0.00000 0.06153 0.06150 3.04426 D85 0.18486 -0.00090 0.00000 -0.06242 -0.06183 0.12303 D86 -2.96739 -0.00020 0.00000 -0.08250 -0.08138 -3.04878 Item Value Threshold Converged? Maximum Force 0.014163 0.000450 NO RMS Force 0.001824 0.000300 NO Maximum Displacement 0.272671 0.001800 NO RMS Displacement 0.051410 0.001200 NO Predicted change in Energy=-2.641713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.843600 0.777704 1.673289 2 1 0 -1.355834 1.002626 2.601333 3 6 0 -3.244243 0.753741 1.628830 4 1 0 -3.800563 0.941853 2.526014 5 6 0 -3.284697 2.824840 -0.152221 6 1 0 -3.959223 2.814094 -0.979327 7 6 0 -1.925753 2.890582 -0.222425 8 1 0 -1.309447 2.788378 -1.082154 9 6 0 -1.134747 0.799542 0.507310 10 1 0 -0.089853 1.043510 0.513825 11 6 0 -3.864292 0.841596 0.413376 12 1 0 -4.931854 0.961315 0.385958 13 6 0 -1.666818 0.128598 -0.739765 14 1 0 -1.221782 0.567775 -1.622029 15 1 0 -1.336443 -0.905302 -0.710607 16 6 0 -3.227116 0.151654 -0.812491 17 1 0 -3.563975 0.608002 -1.733983 18 1 0 -3.594992 -0.868699 -0.815303 19 6 0 -1.412223 3.533958 0.989200 20 6 0 -3.697322 3.487877 1.122459 21 8 0 -0.307870 3.819887 1.334250 22 8 0 -4.777353 3.715285 1.572782 23 8 0 -2.526170 3.797417 1.795366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072273 0.000000 3 C 1.401553 2.138643 0.000000 4 H 2.140978 2.446643 1.072295 0.000000 5 C 3.098388 3.824007 2.731890 3.314316 0.000000 6 H 3.957160 4.783323 3.399814 3.977169 1.067336 7 C 2.839847 3.444241 3.119559 3.855693 1.362343 8 H 3.452621 4.093792 3.902898 4.757539 2.183510 9 C 1.364718 2.115432 2.389535 3.346937 3.026400 10 H 2.119112 2.441734 3.358180 4.222393 3.718034 11 C 2.382155 3.332484 1.367299 2.115975 2.142216 12 H 3.350857 4.206840 2.106145 2.420751 2.544697 13 C 2.505079 3.467503 2.913643 3.984917 3.198822 14 H 3.360037 4.247805 3.833146 4.898602 3.392683 15 H 2.961871 3.822239 3.444574 4.467615 4.245168 16 C 2.912929 3.984977 2.514527 3.478342 2.754123 17 H 3.820732 4.881247 3.381121 4.279603 2.737579 18 H 3.459929 4.493227 2.954509 3.805884 3.765393 19 C 2.872454 3.001631 3.390431 3.845122 2.304745 20 C 3.329375 3.721035 2.817302 2.909100 1.494887 21 O 3.424659 3.262007 4.255621 4.679987 3.472926 22 O 4.152877 4.485892 3.335312 3.091067 2.448785 23 O 3.098301 3.135303 3.131665 3.211256 2.305290 6 7 8 9 10 6 H 0.000000 7 C 2.171117 0.000000 8 H 2.651895 1.062738 0.000000 9 C 3.774411 2.351734 2.551937 0.000000 10 H 4.509600 2.706338 2.660662 1.073017 0.000000 11 C 2.416482 2.891457 3.543135 2.731485 3.781170 12 H 2.498561 3.623374 4.314550 3.802488 4.844386 13 C 3.538983 2.821922 2.705434 1.512766 2.212549 14 H 3.598972 2.801767 2.286969 2.143682 2.463627 15 H 4.559067 3.872253 3.712418 2.104874 2.617458 16 C 2.766298 3.089247 3.271465 2.557272 3.520929 17 H 2.364861 3.190415 3.203407 3.310775 4.160749 18 H 3.704393 4.155725 4.320779 3.253480 4.208220 19 C 3.298562 1.464815 2.203851 2.790384 2.859541 20 C 2.222630 2.303027 3.324389 3.764617 4.399909 21 O 4.438089 2.429896 2.811792 3.238833 2.903256 22 O 2.827498 3.469082 4.464775 4.785955 5.498402 23 O 3.274063 2.292233 3.283092 3.547168 3.893840 11 12 13 14 15 11 C 0.000000 12 H 1.074603 0.000000 13 C 2.582052 3.552623 0.000000 14 H 3.346747 4.236923 1.081352 0.000000 15 H 3.271852 4.196867 1.085793 1.736028 0.000000 16 C 1.544268 2.235612 1.562162 2.202243 2.168451 17 H 2.180805 2.547562 2.194881 2.345212 2.880848 18 H 2.123036 2.564991 2.172133 2.889011 2.261271 19 C 3.686873 4.401158 3.827612 3.956390 4.754168 20 C 2.744719 2.906891 4.344604 4.710362 5.313559 21 O 4.729310 5.518325 4.446785 4.488992 5.250411 22 O 3.230478 3.002793 5.280874 5.723261 6.197060 23 O 3.526663 3.977087 4.541543 4.879611 5.459938 16 17 18 19 20 16 C 0.000000 17 H 1.082070 0.000000 18 H 1.084647 1.739419 0.000000 19 C 4.240272 4.539491 5.234892 0.000000 20 C 3.885294 4.058414 4.769187 2.289445 0.000000 21 O 5.156203 5.507493 6.116256 1.191810 3.412253 22 O 4.559849 4.697040 5.302248 3.420168 1.192046 23 O 4.536941 4.868851 5.452578 1.400068 1.385718 21 22 23 21 O 0.000000 22 O 4.477066 0.000000 23 O 2.265831 2.263651 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823905 -0.581573 -1.479203 2 1 0 0.264302 -1.065228 -2.255536 3 6 0 0.792303 0.816612 -1.387386 4 1 0 0.225471 1.376475 -2.105071 5 6 0 -0.368137 0.689849 1.082540 6 1 0 -0.054503 1.347939 1.862129 7 6 0 -0.329826 -0.671589 1.114160 8 1 0 0.146483 -1.296134 1.830040 9 6 0 1.317210 -1.312231 -0.437453 10 1 0 1.145702 -2.370371 -0.389577 11 6 0 1.177746 1.406665 -0.215730 12 1 0 1.025299 2.463579 -0.095466 13 6 0 2.411409 -0.761635 0.450260 14 1 0 2.394940 -1.250626 1.414594 15 1 0 3.358335 -1.024059 -0.011706 16 6 0 2.340368 0.792280 0.593964 17 1 0 2.284320 1.081571 1.635139 18 1 0 3.252324 1.225053 0.197099 19 6 0 -1.385356 -1.202577 0.248371 20 6 0 -1.514731 1.082845 0.207577 21 8 0 -1.730534 -2.316360 0.001893 22 8 0 -1.961351 2.154273 -0.063618 23 8 0 -2.012117 -0.092922 -0.331306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340665 0.8974813 0.6753268 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8263084259 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 -0.014024 -0.001303 -0.016405 Ang= -2.48 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608466723 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001471293 -0.000649698 0.000025010 2 1 0.000266484 -0.000501145 0.000021897 3 6 0.004278793 0.003651135 0.002343823 4 1 0.000047075 -0.001010285 0.000324590 5 6 -0.004576796 0.010365326 0.000292335 6 1 -0.000120400 -0.003612846 0.000805960 7 6 0.006016871 -0.003827087 -0.001701363 8 1 -0.000401232 0.000359473 -0.001459081 9 6 -0.003154830 0.004029820 -0.001197034 10 1 0.000531396 -0.001226221 0.002153973 11 6 -0.000159657 -0.013273540 -0.011961669 12 1 0.000348539 0.001259061 -0.001166568 13 6 -0.001704592 -0.001882214 0.000259956 14 1 -0.001066364 -0.000022753 -0.000397328 15 1 0.000088867 0.000061057 0.000360551 16 6 -0.003471124 0.003867239 0.007314074 17 1 -0.000673132 0.001154624 0.001075207 18 1 0.000485808 0.000295519 0.000217398 19 6 0.001261255 0.002915181 0.005584993 20 6 -0.001897265 -0.001909439 0.000757272 21 8 0.002038335 0.000770529 -0.001012078 22 8 0.000474692 0.000492571 -0.002190674 23 8 -0.000084016 -0.001306306 -0.000451245 ------------------------------------------------------------------- Cartesian Forces: Max 0.013273540 RMS 0.003296371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010898356 RMS 0.001370804 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11709 -0.00221 0.00390 0.00908 0.01134 Eigenvalues --- 0.01316 0.01643 0.01839 0.01876 0.02358 Eigenvalues --- 0.02553 0.02936 0.03163 0.03798 0.03924 Eigenvalues --- 0.04186 0.04253 0.04674 0.04802 0.05012 Eigenvalues --- 0.05519 0.05600 0.05735 0.06198 0.06879 Eigenvalues --- 0.07071 0.08122 0.08386 0.09109 0.09716 Eigenvalues --- 0.11584 0.12185 0.13003 0.13371 0.14621 Eigenvalues --- 0.15490 0.17986 0.20137 0.20970 0.23010 Eigenvalues --- 0.25201 0.26791 0.28051 0.29047 0.30964 Eigenvalues --- 0.32878 0.37754 0.37969 0.39023 0.39788 Eigenvalues --- 0.39834 0.40062 0.40227 0.40510 0.40665 Eigenvalues --- 0.40727 0.40981 0.41994 0.45348 0.59060 Eigenvalues --- 0.61780 0.72373 0.84900 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D23 D53 1 0.62875 0.52455 -0.17621 -0.13003 0.12449 D35 D16 D19 D52 D7 1 -0.11164 -0.10778 0.10752 0.10659 0.10430 RFO step: Lambda0=2.954361368D-05 Lambda=-3.11954961D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08641636 RMS(Int)= 0.00311724 Iteration 2 RMS(Cart)= 0.00453667 RMS(Int)= 0.00100696 Iteration 3 RMS(Cart)= 0.00000912 RMS(Int)= 0.00100694 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02630 0.00004 0.00000 -0.00008 -0.00008 2.02622 R2 2.64855 -0.00104 0.00000 -0.00461 -0.00499 2.64356 R3 2.57894 -0.00215 0.00000 0.01308 0.01273 2.59167 R4 2.02634 0.00007 0.00000 -0.00022 -0.00022 2.02613 R5 2.58382 0.00445 0.00000 0.00137 0.00136 2.58518 R6 2.01697 -0.00051 0.00000 -0.00323 -0.00323 2.01375 R7 2.57446 0.00448 0.00000 0.01064 0.00986 2.58432 R8 4.04820 0.00363 0.00000 0.15522 0.15482 4.20302 R9 2.82493 -0.00189 0.00000 -0.02030 -0.02022 2.80471 R10 2.00828 0.00091 0.00000 0.00342 0.00342 2.01170 R11 4.44413 -0.00028 0.00000 -0.19868 -0.19903 4.24510 R12 2.76810 0.00457 0.00000 0.02105 0.02128 2.78938 R13 2.02771 0.00025 0.00000 0.00168 0.00168 2.02939 R14 2.85871 0.00132 0.00000 0.00697 0.00803 2.86675 R15 2.03071 -0.00018 0.00000 -0.00129 -0.00129 2.02941 R16 2.91824 -0.01090 0.00000 -0.02325 -0.02306 2.89518 R17 2.04346 -0.00012 0.00000 0.00062 0.00062 2.04408 R18 2.05185 -0.00002 0.00000 -0.00128 -0.00128 2.05057 R19 2.95206 -0.00058 0.00000 -0.00770 -0.00607 2.94599 R20 2.04482 -0.00022 0.00000 -0.00085 -0.00085 2.04397 R21 2.04969 -0.00044 0.00000 0.00080 0.00080 2.05048 R22 2.25219 0.00178 0.00000 0.00067 0.00067 2.25286 R23 2.64575 0.00125 0.00000 -0.01053 -0.01090 2.63485 R24 2.25264 -0.00116 0.00000 -0.00052 -0.00052 2.25212 R25 2.61863 0.00207 0.00000 0.01435 0.01389 2.63252 A1 2.07789 0.00088 0.00000 0.00429 0.00424 2.08213 A2 2.09419 0.00011 0.00000 -0.00214 -0.00205 2.09214 A3 2.08547 -0.00091 0.00000 -0.00577 -0.00608 2.07939 A4 2.08166 -0.00054 0.00000 0.00318 0.00281 2.08447 A5 2.07178 0.00056 0.00000 0.00062 0.00052 2.07230 A6 2.09120 0.00029 0.00000 0.00549 0.00529 2.09649 A7 2.20303 0.00046 0.00000 0.01565 0.01331 2.21634 A8 1.59509 -0.00119 0.00000 -0.02476 -0.02229 1.57280 A9 2.08380 0.00002 0.00000 0.02006 0.01766 2.10146 A10 1.90516 -0.00087 0.00000 -0.01606 -0.01961 1.88555 A11 1.87326 0.00015 0.00000 0.01115 0.01152 1.88478 A12 1.68183 0.00106 0.00000 -0.05024 -0.04898 1.63286 A13 2.23385 -0.00092 0.00000 -0.00953 -0.01134 2.22251 A14 1.85106 -0.00069 0.00000 0.02466 0.02094 1.87200 A15 1.90527 -0.00013 0.00000 -0.01435 -0.01495 1.89032 A16 1.54125 0.00071 0.00000 0.00484 0.00661 1.54786 A17 2.10375 0.00086 0.00000 -0.00403 -0.00636 2.09739 A18 1.58675 0.00077 0.00000 0.06804 0.07001 1.65676 A19 1.67562 0.00154 0.00000 0.02159 0.02156 1.69718 A20 2.09931 -0.00106 0.00000 -0.01277 -0.01390 2.08540 A21 2.11126 -0.00089 0.00000 -0.00361 -0.00528 2.10597 A22 1.69840 -0.00042 0.00000 0.01617 0.01726 1.71566 A23 1.59105 -0.00013 0.00000 0.04026 0.03921 1.63027 A24 2.03571 0.00166 0.00000 -0.00607 -0.00662 2.02910 A25 1.74314 -0.00139 0.00000 -0.02381 -0.02336 1.71979 A26 2.07185 0.00085 0.00000 0.01077 0.00966 2.08151 A27 2.08270 0.00012 0.00000 0.00280 0.00170 2.08440 A28 1.73038 -0.00042 0.00000 -0.01565 -0.01456 1.71582 A29 1.66333 0.00110 0.00000 -0.01514 -0.01680 1.64653 A30 2.02575 -0.00063 0.00000 0.01252 0.01318 2.03893 A31 1.92592 0.00031 0.00000 0.00150 0.00165 1.92757 A32 1.86833 0.00003 0.00000 0.00046 0.00059 1.86892 A33 1.96398 0.00012 0.00000 -0.00034 -0.00080 1.96318 A34 1.85815 0.00019 0.00000 0.00367 0.00360 1.86175 A35 1.94667 -0.00044 0.00000 -0.00509 -0.00514 1.94153 A36 1.89569 -0.00020 0.00000 0.00026 0.00058 1.89628 A37 1.96249 0.00121 0.00000 0.00049 -0.00099 1.96150 A38 1.93815 -0.00126 0.00000 -0.00071 -0.00021 1.93794 A39 1.85710 -0.00036 0.00000 0.00157 0.00198 1.85908 A40 1.93565 0.00040 0.00000 0.00173 0.00203 1.93768 A41 1.90181 -0.00058 0.00000 -0.00511 -0.00454 1.89727 A42 1.86392 0.00053 0.00000 0.00195 0.00173 1.86564 A43 2.30460 -0.00042 0.00000 -0.01037 -0.01037 2.29423 A44 1.85459 -0.00211 0.00000 0.00125 0.00126 1.85585 A45 2.12398 0.00254 0.00000 0.00911 0.00909 2.13307 A46 2.28740 -0.00171 0.00000 0.00788 0.00794 2.29533 A47 1.85445 0.00038 0.00000 -0.00221 -0.00252 1.85193 A48 2.14085 0.00135 0.00000 -0.00502 -0.00499 2.13587 A49 1.92922 0.00173 0.00000 -0.00069 -0.00113 1.92808 D1 -0.02027 0.00020 0.00000 0.02786 0.02787 0.00759 D2 2.82628 0.00139 0.00000 0.06344 0.06299 2.88927 D3 -2.92057 -0.00018 0.00000 0.04489 0.04545 -2.87512 D4 -0.07401 0.00101 0.00000 0.08047 0.08057 0.00656 D5 -1.78459 0.00039 0.00000 0.03175 0.03087 -1.75371 D6 -0.00261 0.00061 0.00000 0.06126 0.06104 0.05843 D7 2.84081 -0.00025 0.00000 -0.02827 -0.02763 2.81318 D8 1.11342 0.00089 0.00000 0.01545 0.01407 1.12749 D9 2.89540 0.00110 0.00000 0.04496 0.04423 2.93963 D10 -0.54437 0.00024 0.00000 -0.04456 -0.04444 -0.58881 D11 -1.14082 -0.00094 0.00000 0.00733 0.00896 -1.13187 D12 -2.99462 0.00013 0.00000 0.03708 0.03761 -2.95701 D13 0.63683 -0.00045 0.00000 -0.02432 -0.02452 0.61231 D14 1.70409 0.00011 0.00000 0.04271 0.04389 1.74797 D15 -0.14971 0.00118 0.00000 0.07245 0.07254 -0.07717 D16 -2.80145 0.00060 0.00000 0.01105 0.01041 -2.79103 D17 -0.18349 0.00116 0.00000 0.18643 0.18634 0.00286 D18 -1.94117 0.00120 0.00000 0.16319 0.16493 -1.77624 D19 2.65334 0.00066 0.00000 0.08299 0.08402 2.73736 D20 1.67774 -0.00096 0.00000 0.14768 0.14639 1.82413 D21 -0.07994 -0.00092 0.00000 0.12445 0.12497 0.04503 D22 -1.76862 -0.00147 0.00000 0.04425 0.04406 -1.72456 D23 -2.80125 -0.00005 0.00000 0.08910 0.08818 -2.71307 D24 1.72426 -0.00001 0.00000 0.06586 0.06677 1.79102 D25 0.03558 -0.00056 0.00000 -0.01434 -0.01415 0.02143 D26 -2.97127 -0.00034 0.00000 -0.11276 -0.11263 -3.08390 D27 -0.85143 0.00002 0.00000 -0.11315 -0.11312 -0.96456 D28 1.19953 -0.00046 0.00000 -0.10667 -0.10581 1.09372 D29 1.05412 -0.00001 0.00000 -0.11336 -0.11153 0.94259 D30 -3.10923 0.00035 0.00000 -0.11374 -0.11203 3.06193 D31 -1.05826 -0.00013 0.00000 -0.10727 -0.10471 -1.16297 D32 -0.88069 -0.00039 0.00000 -0.10063 -0.10047 -0.98116 D33 1.23915 -0.00003 0.00000 -0.10102 -0.10097 1.13819 D34 -2.99307 -0.00050 0.00000 -0.09454 -0.09365 -3.08672 D35 0.41846 -0.00135 0.00000 -0.12364 -0.12364 0.29482 D36 -2.75687 -0.00079 0.00000 -0.10136 -0.10176 -2.85863 D37 3.07852 -0.00008 0.00000 -0.03551 -0.03454 3.04398 D38 -0.09681 0.00048 0.00000 -0.01322 -0.01266 -0.10947 D39 -1.24332 -0.00058 0.00000 -0.06928 -0.07146 -1.31478 D40 1.86453 -0.00001 0.00000 -0.04700 -0.04958 1.81495 D41 -0.90296 -0.00087 0.00000 -0.11254 -0.11444 -1.01740 D42 -3.02610 -0.00003 0.00000 -0.10734 -0.10887 -3.13497 D43 1.21423 -0.00165 0.00000 -0.10884 -0.11097 1.10326 D44 3.12493 -0.00001 0.00000 -0.10897 -0.10915 3.01578 D45 1.00178 0.00083 0.00000 -0.10377 -0.10358 0.89820 D46 -1.04107 -0.00079 0.00000 -0.10527 -0.10568 -1.14675 D47 1.02140 -0.00085 0.00000 -0.10325 -0.10303 0.91836 D48 -1.10175 -0.00001 0.00000 -0.09805 -0.09746 -1.19921 D49 3.13859 -0.00163 0.00000 -0.09955 -0.09956 3.03902 D50 -3.10969 0.00056 0.00000 0.03435 0.03331 -3.07638 D51 0.03762 0.00045 0.00000 0.03724 0.03662 0.07424 D52 -0.24624 -0.00025 0.00000 -0.06099 -0.06124 -0.30747 D53 2.90107 -0.00035 0.00000 -0.05810 -0.05792 2.84314 D54 1.29966 0.00103 0.00000 -0.01526 -0.01286 1.28680 D55 -1.83622 0.00092 0.00000 -0.01236 -0.00955 -1.84577 D56 2.73503 0.00036 0.00000 -0.04550 -0.04588 2.68915 D57 -1.53299 0.00076 0.00000 -0.04012 -0.04043 -1.57342 D58 0.54835 0.00060 0.00000 -0.03971 -0.03980 0.50855 D59 1.02962 -0.00127 0.00000 -0.09490 -0.09439 0.93523 D60 3.04478 -0.00088 0.00000 -0.08952 -0.08894 2.95584 D61 -1.15706 -0.00103 0.00000 -0.08910 -0.08830 -1.24537 D62 -0.69433 -0.00090 0.00000 -0.13302 -0.13303 -0.82736 D63 1.32083 -0.00050 0.00000 -0.12764 -0.12758 1.19325 D64 -2.88101 -0.00066 0.00000 -0.12723 -0.12695 -3.00796 D65 -0.56100 0.00085 0.00000 -0.05998 -0.05996 -0.62096 D66 -2.74146 0.00037 0.00000 -0.06209 -0.06173 -2.80319 D67 1.51976 0.00059 0.00000 -0.06494 -0.06481 1.45495 D68 1.26216 -0.00008 0.00000 -0.09636 -0.09694 1.16522 D69 -0.91830 -0.00056 0.00000 -0.09848 -0.09871 -1.01701 D70 -2.94027 -0.00034 0.00000 -0.10133 -0.10179 -3.04206 D71 3.05790 -0.00012 0.00000 -0.11941 -0.11974 2.93816 D72 0.87745 -0.00059 0.00000 -0.12153 -0.12152 0.75593 D73 -1.14452 -0.00037 0.00000 -0.12438 -0.12459 -1.26911 D74 -0.01026 -0.00016 0.00000 0.08187 0.08184 0.07157 D75 2.17156 -0.00059 0.00000 0.08264 0.08238 2.25395 D76 -2.06473 -0.00007 0.00000 0.08293 0.08291 -1.98182 D77 -2.18559 -0.00033 0.00000 0.08409 0.08424 -2.10135 D78 -0.00376 -0.00076 0.00000 0.08486 0.08478 0.08102 D79 2.04313 -0.00024 0.00000 0.08515 0.08531 2.12844 D80 2.05507 -0.00018 0.00000 0.08239 0.08246 2.13753 D81 -2.04629 -0.00062 0.00000 0.08316 0.08301 -1.96328 D82 0.00060 -0.00009 0.00000 0.08345 0.08354 0.08414 D83 -0.10232 -0.00015 0.00000 -0.04588 -0.04505 -0.14737 D84 3.04426 -0.00024 0.00000 -0.04328 -0.04204 3.00222 D85 0.12303 0.00002 0.00000 0.03746 0.03665 0.15968 D86 -3.04878 0.00045 0.00000 0.05771 0.05635 -2.99243 Item Value Threshold Converged? Maximum Force 0.010898 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.373901 0.001800 NO RMS Displacement 0.086190 0.001200 NO Predicted change in Energy=-2.442633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810273 0.767802 1.645927 2 1 0 -1.283088 0.961865 2.559213 3 6 0 -3.209178 0.765566 1.650228 4 1 0 -3.733540 0.964618 2.564009 5 6 0 -3.214947 2.840254 -0.198347 6 1 0 -3.830254 2.762638 -1.064914 7 6 0 -1.848367 2.875156 -0.160043 8 1 0 -1.177982 2.833140 -0.985924 9 6 0 -1.146223 0.829629 0.447553 10 1 0 -0.089259 1.019392 0.438124 11 6 0 -3.870614 0.817500 0.453869 12 1 0 -4.930832 0.988360 0.447198 13 6 0 -1.720046 0.166021 -0.790063 14 1 0 -1.361223 0.658703 -1.683676 15 1 0 -1.333194 -0.847446 -0.816696 16 6 0 -3.277595 0.104586 -0.765681 17 1 0 -3.695658 0.493746 -1.684201 18 1 0 -3.583821 -0.933973 -0.695017 19 6 0 -1.436329 3.529278 1.097393 20 6 0 -3.724959 3.502276 1.028205 21 8 0 -0.360428 3.823967 1.517930 22 8 0 -4.831212 3.778522 1.374922 23 8 0 -2.607148 3.774631 1.813676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072229 0.000000 3 C 1.398913 2.138833 0.000000 4 H 2.140225 2.450458 1.072181 0.000000 5 C 3.109584 3.855458 2.778775 3.378988 0.000000 6 H 3.925347 4.781750 3.427248 4.051087 1.065629 7 C 2.775594 3.372621 3.095038 3.824198 1.367562 8 H 3.404711 4.010077 3.917898 4.756498 2.183931 9 C 1.371454 2.120219 2.388790 3.345417 2.956251 10 H 2.117540 2.434658 3.356713 4.219380 3.672949 11 C 2.380857 3.338953 1.368017 2.119699 2.224145 12 H 3.350147 4.215133 2.112111 2.432069 2.605859 13 C 2.510843 3.470151 2.920957 3.992708 3.120317 14 H 3.361519 4.254424 3.813303 4.874864 3.225161 15 H 2.983479 3.830519 3.493829 4.524865 4.185986 16 C 2.899783 3.970882 2.505632 3.469059 2.794579 17 H 3.836605 4.903692 3.380676 4.274394 2.818678 18 H 3.394338 4.413341 2.920439 3.774694 3.824596 19 C 2.840153 2.958379 3.329673 3.742408 2.305901 20 C 3.394842 3.841928 2.853511 2.966223 1.484188 21 O 3.385052 3.182326 4.181710 4.544012 3.472979 22 O 4.273634 4.682444 3.432884 3.246054 2.442915 23 O 3.115151 3.196969 3.073049 3.118964 2.300156 6 7 8 9 10 6 H 0.000000 7 C 2.181589 0.000000 8 H 2.654385 1.064548 0.000000 9 C 3.637046 2.246411 2.463721 0.000000 10 H 4.392388 2.626047 2.550080 1.073905 0.000000 11 C 2.468176 2.949631 3.658699 2.724425 3.786773 12 H 2.577948 3.664742 4.420514 3.787936 4.841681 13 C 3.357222 2.784386 2.728685 1.517017 2.212725 14 H 3.302352 2.733393 2.290985 2.148855 2.500005 15 H 4.396548 3.815019 3.687743 2.108521 2.570414 16 C 2.731339 3.175775 3.449912 2.557414 3.528668 17 H 2.355738 3.377375 3.507000 3.340181 4.217426 18 H 3.723236 4.219889 4.479267 3.218328 4.160721 19 C 3.315749 1.476074 2.211687 2.791874 2.923826 20 C 2.222453 2.307988 3.315351 3.759000 4.441984 21 O 4.453897 2.435118 2.814146 3.275553 3.017475 22 O 2.826081 3.474126 4.451228 4.809899 5.565654 23 O 3.287309 2.297905 3.281262 3.560005 3.977845 11 12 13 14 15 11 C 0.000000 12 H 1.073918 0.000000 13 C 2.568411 3.537825 0.000000 14 H 3.300206 4.170301 1.081681 0.000000 15 H 3.290119 4.232093 1.085117 1.738081 0.000000 16 C 1.532063 2.232784 1.558951 2.195961 2.165563 17 H 2.169509 2.512600 2.193155 2.340257 2.851772 18 H 2.114201 2.610452 2.166259 2.907577 2.255574 19 C 3.700488 4.369276 3.867103 3.997523 4.778084 20 C 2.749382 2.848065 4.296088 4.585571 5.295685 21 O 4.742624 5.484135 4.533869 4.612025 5.312142 22 O 3.246343 2.942040 5.236093 5.579347 6.199911 23 O 3.491425 3.876865 4.537453 4.846939 5.468584 16 17 18 19 20 16 C 0.000000 17 H 1.081620 0.000000 18 H 1.085068 1.740510 0.000000 19 C 4.311591 4.696412 5.267358 0.000000 20 C 3.868134 4.050834 4.761273 2.289835 0.000000 21 O 5.249623 5.698051 6.158360 1.192165 3.415170 22 O 4.526998 4.630061 5.296059 3.415315 1.191772 23 O 4.535616 4.917744 5.423872 1.394301 1.393070 21 22 23 21 O 0.000000 22 O 4.473302 0.000000 23 O 2.266639 2.266932 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841244 -0.733123 -1.416010 2 1 0 0.310332 -1.295676 -2.158533 3 6 0 0.791806 0.664479 -1.451012 4 1 0 0.218763 1.152428 -2.214621 5 6 0 -0.346932 0.684442 1.083641 6 1 0 0.055554 1.330692 1.829250 7 6 0 -0.345826 -0.683092 1.092432 8 1 0 0.053283 -1.323656 1.843199 9 6 0 1.297366 -1.357070 -0.283081 10 1 0 1.165662 -2.417283 -0.174102 11 6 0 1.209016 1.365036 -0.352547 12 1 0 1.018177 2.420527 -0.299466 13 6 0 2.387307 -0.725730 0.562365 14 1 0 2.315173 -1.065321 1.586820 15 1 0 3.336505 -1.087387 0.180648 16 6 0 2.378043 0.831090 0.481417 17 1 0 2.382899 1.271013 1.469520 18 1 0 3.285801 1.159178 -0.014270 19 6 0 -1.440950 -1.153241 0.221536 20 6 0 -1.469438 1.136415 0.224272 21 8 0 -1.843125 -2.249560 -0.018456 22 8 0 -1.902233 2.223324 -0.002965 23 8 0 -1.998636 -0.013732 -0.356895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375775 0.8932242 0.6722033 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4392342706 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.018980 0.000537 0.012321 Ang= 2.59 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610086252 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479713 0.000323019 -0.001053198 2 1 0.000207388 -0.000270734 -0.000018324 3 6 0.002247580 0.001173126 0.000329115 4 1 0.000138431 -0.000415950 0.000183269 5 6 -0.002100713 0.002529230 0.000708739 6 1 0.000235420 -0.000334525 0.000252766 7 6 0.001142167 -0.000611017 -0.001565965 8 1 -0.000223708 -0.000645057 -0.000580336 9 6 -0.001461906 -0.000074994 0.001399743 10 1 0.000073000 -0.000059256 0.000950882 11 6 0.001086400 -0.005261952 -0.006686131 12 1 0.000052075 -0.000036161 -0.000571389 13 6 -0.000146551 -0.000031628 0.000148326 14 1 -0.000164518 -0.000155978 -0.000209706 15 1 0.000202750 0.000122307 0.000181177 16 6 -0.002472890 0.002581804 0.004957121 17 1 -0.000367854 0.000770884 0.000648427 18 1 -0.000307181 0.000426741 0.000063603 19 6 0.002119088 0.001691290 0.003474321 20 6 -0.000651374 -0.000654063 0.000348245 21 8 0.000060770 -0.000283378 -0.000801659 22 8 -0.000245965 -0.000596613 -0.000875453 23 8 0.000097876 -0.000187094 -0.001283573 ------------------------------------------------------------------- Cartesian Forces: Max 0.006686131 RMS 0.001554458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007162889 RMS 0.000754468 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 27 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11508 0.00025 0.00413 0.00716 0.01054 Eigenvalues --- 0.01238 0.01637 0.01843 0.01867 0.02372 Eigenvalues --- 0.02573 0.02926 0.03216 0.03802 0.03932 Eigenvalues --- 0.04201 0.04252 0.04678 0.04807 0.05028 Eigenvalues --- 0.05514 0.05574 0.05711 0.06214 0.06890 Eigenvalues --- 0.07049 0.08133 0.08461 0.09115 0.09749 Eigenvalues --- 0.11588 0.12321 0.13177 0.13305 0.14739 Eigenvalues --- 0.15575 0.17968 0.20277 0.20968 0.23545 Eigenvalues --- 0.25141 0.26757 0.28000 0.29151 0.30938 Eigenvalues --- 0.32968 0.37757 0.37974 0.39071 0.39791 Eigenvalues --- 0.39880 0.40069 0.40236 0.40511 0.40666 Eigenvalues --- 0.40745 0.40986 0.42180 0.45424 0.59083 Eigenvalues --- 0.61766 0.72387 0.84915 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D23 D53 1 0.62643 0.52666 -0.17639 -0.12842 0.12296 D35 D16 D19 R5 D7 1 -0.11382 -0.10961 0.10664 -0.10660 0.10529 RFO step: Lambda0=9.117793049D-07 Lambda=-6.03665813D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03126184 RMS(Int)= 0.00048447 Iteration 2 RMS(Cart)= 0.00057645 RMS(Int)= 0.00013400 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02622 0.00004 0.00000 0.00000 0.00000 2.02622 R2 2.64356 -0.00078 0.00000 -0.00082 -0.00068 2.64288 R3 2.59167 -0.00218 0.00000 -0.00236 -0.00230 2.58938 R4 2.02613 0.00001 0.00000 -0.00011 -0.00011 2.02602 R5 2.58518 0.00172 0.00000 0.00307 0.00315 2.58833 R6 2.01375 -0.00032 0.00000 -0.00079 -0.00079 2.01296 R7 2.58432 0.00139 0.00000 0.00419 0.00397 2.58829 R8 4.20302 0.00065 0.00000 0.02667 0.02656 4.22959 R9 2.80471 -0.00128 0.00000 -0.00215 -0.00220 2.80251 R10 2.01170 0.00033 0.00000 0.00085 0.00085 2.01255 R11 4.24510 0.00008 0.00000 -0.01737 -0.01734 4.22776 R12 2.78938 0.00215 0.00000 0.00809 0.00808 2.79745 R13 2.02939 0.00005 0.00000 0.00059 0.00059 2.02998 R14 2.86675 0.00001 0.00000 0.00197 0.00200 2.86875 R15 2.02941 -0.00005 0.00000 0.00007 0.00007 2.02949 R16 2.89518 -0.00716 0.00000 -0.03077 -0.03081 2.86437 R17 2.04408 0.00005 0.00000 -0.00018 -0.00018 2.04391 R18 2.05057 -0.00005 0.00000 -0.00021 -0.00021 2.05037 R19 2.94599 0.00046 0.00000 0.00128 0.00127 2.94726 R20 2.04397 -0.00013 0.00000 0.00008 0.00008 2.04405 R21 2.05048 -0.00032 0.00000 -0.00003 -0.00003 2.05045 R22 2.25286 -0.00030 0.00000 -0.00222 -0.00222 2.25065 R23 2.63485 0.00044 0.00000 -0.00284 -0.00275 2.63210 R24 2.25212 -0.00016 0.00000 0.00074 0.00074 2.25286 R25 2.63252 0.00092 0.00000 -0.00001 0.00006 2.63258 A1 2.08213 0.00046 0.00000 0.00338 0.00338 2.08551 A2 2.09214 0.00000 0.00000 0.00296 0.00301 2.09515 A3 2.07939 -0.00041 0.00000 -0.00314 -0.00328 2.07611 A4 2.08447 -0.00040 0.00000 0.00229 0.00230 2.08677 A5 2.07230 0.00039 0.00000 0.00157 0.00143 2.07373 A6 2.09649 0.00012 0.00000 0.00029 0.00027 2.09676 A7 2.21634 0.00006 0.00000 -0.00056 -0.00066 2.21568 A8 1.57280 -0.00025 0.00000 -0.01566 -0.01553 1.55727 A9 2.10146 -0.00012 0.00000 0.00610 0.00616 2.10763 A10 1.88555 -0.00041 0.00000 -0.00440 -0.00482 1.88073 A11 1.88478 0.00025 0.00000 0.00060 0.00054 1.88533 A12 1.63286 0.00027 0.00000 0.00884 0.00906 1.64192 A13 2.22251 -0.00039 0.00000 -0.00752 -0.00754 2.21497 A14 1.87200 -0.00022 0.00000 0.00316 0.00282 1.87482 A15 1.89032 0.00019 0.00000 -0.00169 -0.00174 1.88858 A16 1.54786 0.00032 0.00000 0.01310 0.01325 1.56110 A17 2.09739 0.00021 0.00000 0.00492 0.00495 2.10234 A18 1.65676 -0.00014 0.00000 -0.00663 -0.00641 1.65035 A19 1.69718 0.00079 0.00000 0.01203 0.01207 1.70926 A20 2.08540 -0.00046 0.00000 -0.00817 -0.00819 2.07722 A21 2.10597 -0.00027 0.00000 -0.00720 -0.00746 2.09851 A22 1.71566 -0.00011 0.00000 0.00502 0.00506 1.72071 A23 1.63027 -0.00060 0.00000 0.00411 0.00407 1.63434 A24 2.02910 0.00069 0.00000 0.00744 0.00747 2.03657 A25 1.71979 -0.00038 0.00000 -0.01174 -0.01165 1.70813 A26 2.08151 0.00048 0.00000 0.00020 0.00020 2.08172 A27 2.08440 0.00005 0.00000 0.01440 0.01411 2.09851 A28 1.71582 -0.00019 0.00000 0.00471 0.00476 1.72059 A29 1.64653 0.00040 0.00000 -0.01125 -0.01129 1.63524 A30 2.03893 -0.00047 0.00000 -0.00690 -0.00680 2.03214 A31 1.92757 0.00023 0.00000 0.00467 0.00481 1.93238 A32 1.86892 -0.00007 0.00000 -0.00431 -0.00409 1.86483 A33 1.96318 -0.00026 0.00000 0.00020 -0.00037 1.96281 A34 1.86175 -0.00006 0.00000 0.00126 0.00117 1.86292 A35 1.94153 0.00000 0.00000 -0.00438 -0.00414 1.93739 A36 1.89628 0.00015 0.00000 0.00260 0.00269 1.89897 A37 1.96150 0.00072 0.00000 0.00436 0.00369 1.96519 A38 1.93794 -0.00087 0.00000 -0.00787 -0.00760 1.93034 A39 1.85908 -0.00037 0.00000 0.00422 0.00435 1.86343 A40 1.93768 0.00036 0.00000 0.00126 0.00145 1.93913 A41 1.89727 -0.00012 0.00000 -0.00026 -0.00007 1.89719 A42 1.86564 0.00024 0.00000 -0.00174 -0.00183 1.86381 A43 2.29423 -0.00017 0.00000 -0.00371 -0.00366 2.29058 A44 1.85585 -0.00144 0.00000 -0.00182 -0.00194 1.85391 A45 2.13307 0.00161 0.00000 0.00556 0.00561 2.13868 A46 2.29533 -0.00116 0.00000 -0.00323 -0.00315 2.29218 A47 1.85193 -0.00008 0.00000 0.00205 0.00188 1.85380 A48 2.13587 0.00123 0.00000 0.00122 0.00130 2.13717 A49 1.92808 0.00113 0.00000 0.00302 0.00298 1.93106 D1 0.00759 0.00005 0.00000 -0.00822 -0.00827 -0.00068 D2 2.88927 0.00050 0.00000 0.00949 0.00939 2.89866 D3 -2.87512 -0.00020 0.00000 -0.02242 -0.02243 -2.89755 D4 0.00656 0.00025 0.00000 -0.00471 -0.00477 0.00179 D5 -1.75371 -0.00014 0.00000 -0.00921 -0.00931 -1.76302 D6 0.05843 0.00009 0.00000 0.00188 0.00175 0.06018 D7 2.81318 0.00013 0.00000 -0.01995 -0.01987 2.79330 D8 1.12749 0.00017 0.00000 0.00513 0.00498 1.13246 D9 2.93963 0.00041 0.00000 0.01622 0.01604 2.95567 D10 -0.58881 0.00045 0.00000 -0.00561 -0.00559 -0.59440 D11 -1.13187 -0.00036 0.00000 0.00043 0.00062 -1.13125 D12 -2.95701 -0.00004 0.00000 0.00205 0.00211 -2.95491 D13 0.61231 -0.00010 0.00000 -0.01621 -0.01632 0.59599 D14 1.74797 0.00002 0.00000 0.01858 0.01870 1.76667 D15 -0.07717 0.00033 0.00000 0.02019 0.02018 -0.05699 D16 -2.79103 0.00028 0.00000 0.00194 0.00176 -2.78928 D17 0.00286 0.00003 0.00000 -0.00058 -0.00062 0.00224 D18 -1.77624 -0.00002 0.00000 -0.01729 -0.01715 -1.79339 D19 2.73736 0.00014 0.00000 -0.01047 -0.01042 2.72694 D20 1.82413 -0.00064 0.00000 -0.02594 -0.02609 1.79803 D21 0.04503 -0.00069 0.00000 -0.04265 -0.04262 0.00241 D22 -1.72456 -0.00053 0.00000 -0.03583 -0.03589 -1.76045 D23 -2.71307 -0.00040 0.00000 -0.01750 -0.01760 -2.73067 D24 1.79102 -0.00046 0.00000 -0.03421 -0.03413 1.75689 D25 0.02143 -0.00029 0.00000 -0.02739 -0.02740 -0.00597 D26 -3.08390 -0.00026 0.00000 0.02926 0.02929 -3.05461 D27 -0.96456 0.00010 0.00000 0.02763 0.02768 -0.93687 D28 1.09372 -0.00033 0.00000 0.01902 0.01917 1.11289 D29 0.94259 -0.00010 0.00000 0.03766 0.03762 0.98021 D30 3.06193 0.00025 0.00000 0.03603 0.03602 3.09795 D31 -1.16297 -0.00018 0.00000 0.02743 0.02750 -1.13547 D32 -0.98116 -0.00039 0.00000 0.03457 0.03462 -0.94654 D33 1.13819 -0.00003 0.00000 0.03294 0.03301 1.17120 D34 -3.08672 -0.00046 0.00000 0.02434 0.02450 -3.06222 D35 0.29482 -0.00014 0.00000 0.00977 0.00980 0.30462 D36 -2.85863 -0.00001 0.00000 0.01391 0.01390 -2.84473 D37 3.04398 0.00030 0.00000 0.02355 0.02367 3.06765 D38 -0.10947 0.00043 0.00000 0.02770 0.02777 -0.08170 D39 -1.31478 0.00000 0.00000 0.02223 0.02198 -1.29280 D40 1.81495 0.00014 0.00000 0.02638 0.02608 1.84103 D41 -1.01740 -0.00020 0.00000 0.03406 0.03414 -0.98326 D42 -3.13497 0.00011 0.00000 0.03837 0.03834 -3.09663 D43 1.10326 -0.00046 0.00000 0.02926 0.02916 1.13242 D44 3.01578 0.00015 0.00000 0.03642 0.03644 3.05222 D45 0.89820 0.00045 0.00000 0.04072 0.04065 0.93885 D46 -1.14675 -0.00012 0.00000 0.03162 0.03147 -1.11528 D47 0.91836 -0.00009 0.00000 0.03050 0.03052 0.94888 D48 -1.19921 0.00022 0.00000 0.03480 0.03472 -1.16449 D49 3.03902 -0.00035 0.00000 0.02570 0.02554 3.06456 D50 -3.07638 0.00005 0.00000 0.02047 0.02040 -3.05598 D51 0.07424 0.00005 0.00000 0.01733 0.01729 0.09153 D52 -0.30747 -0.00001 0.00000 0.00814 0.00805 -0.29942 D53 2.84314 -0.00001 0.00000 0.00501 0.00494 2.84808 D54 1.28680 0.00030 0.00000 0.01997 0.02018 1.30698 D55 -1.84577 0.00030 0.00000 0.01684 0.01707 -1.82870 D56 2.68915 0.00012 0.00000 0.04420 0.04410 2.73325 D57 -1.57342 0.00014 0.00000 0.04570 0.04569 -1.52774 D58 0.50855 0.00013 0.00000 0.04623 0.04614 0.55469 D59 0.93523 -0.00039 0.00000 0.02877 0.02876 0.96399 D60 2.95584 -0.00038 0.00000 0.03027 0.03035 2.98619 D61 -1.24537 -0.00039 0.00000 0.03080 0.03080 -1.21457 D62 -0.82736 -0.00007 0.00000 0.01984 0.01972 -0.80764 D63 1.19325 -0.00006 0.00000 0.02135 0.02131 1.21456 D64 -3.00796 -0.00006 0.00000 0.02188 0.02176 -2.98620 D65 -0.62096 0.00047 0.00000 0.05488 0.05494 -0.56602 D66 -2.80319 0.00012 0.00000 0.05599 0.05611 -2.74708 D67 1.45495 0.00049 0.00000 0.05971 0.05975 1.51469 D68 1.16522 0.00028 0.00000 0.03741 0.03725 1.20247 D69 -1.01701 -0.00007 0.00000 0.03851 0.03842 -0.97859 D70 -3.04206 0.00030 0.00000 0.04224 0.04205 -3.00000 D71 2.93816 0.00019 0.00000 0.03553 0.03552 2.97369 D72 0.75593 -0.00016 0.00000 0.03663 0.03669 0.79263 D73 -1.26911 0.00021 0.00000 0.04036 0.04033 -1.22879 D74 0.07157 0.00005 0.00000 -0.06459 -0.06467 0.00690 D75 2.25395 -0.00027 0.00000 -0.07071 -0.07080 2.18315 D76 -1.98182 0.00015 0.00000 -0.07225 -0.07223 -2.05405 D77 -2.10135 -0.00006 0.00000 -0.06754 -0.06755 -2.16891 D78 0.08102 -0.00039 0.00000 -0.07365 -0.07368 0.00734 D79 2.12844 0.00004 0.00000 -0.07519 -0.07511 2.05333 D80 2.13753 -0.00009 0.00000 -0.06812 -0.06822 2.06931 D81 -1.96328 -0.00042 0.00000 -0.07423 -0.07434 -2.03763 D82 0.08414 0.00001 0.00000 -0.07577 -0.07578 0.00836 D83 -0.14737 0.00020 0.00000 0.00054 0.00059 -0.14678 D84 3.00222 0.00021 0.00000 -0.00219 -0.00213 3.00009 D85 0.15968 -0.00024 0.00000 -0.01635 -0.01645 0.14323 D86 -2.99243 -0.00014 0.00000 -0.01271 -0.01284 -3.00527 Item Value Threshold Converged? Maximum Force 0.007163 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.125021 0.001800 NO RMS Displacement 0.031279 0.001200 NO Predicted change in Energy=-3.348982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822875 0.778619 1.654588 2 1 0 -1.304874 0.971937 2.573273 3 6 0 -3.221182 0.754285 1.644589 4 1 0 -3.759781 0.928446 2.555100 5 6 0 -3.225685 2.843890 -0.188034 6 1 0 -3.856848 2.765373 -1.042521 7 6 0 -1.856348 2.871018 -0.175637 8 1 0 -1.207978 2.819726 -1.018965 9 6 0 -1.152082 0.845403 0.461637 10 1 0 -0.095237 1.037700 0.468179 11 6 0 -3.873602 0.795947 0.440993 12 1 0 -4.936050 0.951913 0.424692 13 6 0 -1.712150 0.156761 -0.769886 14 1 0 -1.329581 0.615064 -1.671791 15 1 0 -1.341368 -0.862831 -0.755993 16 6 0 -3.271423 0.124560 -0.777261 17 1 0 -3.665669 0.559905 -1.685578 18 1 0 -3.598130 -0.909962 -0.758070 19 6 0 -1.418290 3.544441 1.067761 20 6 0 -3.708714 3.493548 1.054538 21 8 0 -0.334724 3.854171 1.453005 22 8 0 -4.810006 3.751088 1.431470 23 8 0 -2.573573 3.785232 1.807599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072231 0.000000 3 C 1.398554 2.140575 0.000000 4 H 2.141256 2.455360 1.072125 0.000000 5 C 3.102979 3.849486 2.779384 3.388063 0.000000 6 H 3.919009 4.775243 3.416007 4.040618 1.065214 7 C 2.780103 3.386316 3.107499 3.854032 1.369662 8 H 3.419371 4.040778 3.926010 4.781483 2.182240 9 C 1.370239 2.120934 2.385131 3.345083 2.952263 10 H 2.111734 2.428779 3.351983 4.218537 3.673233 11 C 2.382980 3.343046 1.369683 2.121310 2.238201 12 H 3.351795 4.219270 2.113759 2.433680 2.623043 13 C 2.505402 3.465126 2.909278 3.980430 3.138472 14 H 3.366732 4.260110 3.820459 4.885764 3.280917 15 H 2.955860 3.801542 3.451312 4.474453 4.196786 16 C 2.905164 3.976361 2.502885 3.462565 2.782811 17 H 3.821051 4.886812 3.365317 4.257702 2.766372 18 H 3.438569 4.460764 2.946961 3.792489 3.815110 19 C 2.856191 2.982818 3.371664 3.812898 2.309647 20 C 3.359657 3.800465 2.844189 2.972212 1.483022 21 O 3.422609 3.240905 4.240004 4.637402 3.474382 22 O 4.219989 4.616638 3.398619 3.214471 2.440465 23 O 3.102690 3.179699 3.103645 3.182307 2.300853 6 7 8 9 10 6 H 0.000000 7 C 2.182808 0.000000 8 H 2.649532 1.064996 0.000000 9 C 3.642051 2.237236 2.468453 0.000000 10 H 4.406448 2.622415 2.573986 1.074217 0.000000 11 C 2.465712 2.958964 3.651399 2.722048 3.786189 12 H 2.570219 3.678032 4.412639 3.785647 4.841768 13 C 3.388055 2.782286 2.721693 1.518075 2.218843 14 H 3.377408 2.757769 2.302499 2.153155 2.506332 15 H 4.424206 3.813613 3.694343 2.106304 2.581368 16 C 2.717899 3.147605 3.402961 2.558533 3.531728 17 H 2.305246 3.300729 3.404616 3.318156 4.197016 18 H 3.695393 4.203432 4.437506 3.248406 4.191341 19 C 3.317650 1.480348 2.218979 2.779039 2.897191 20 C 2.224823 2.309142 3.317699 3.728347 4.408200 21 O 4.451796 2.436063 2.818384 3.271632 2.993284 22 O 2.828564 3.475833 4.454960 4.771162 5.524441 23 O 3.287870 2.298570 3.284283 3.531975 3.935115 11 12 13 14 15 11 C 0.000000 12 H 1.073958 0.000000 13 C 2.558645 3.528855 0.000000 14 H 3.311891 4.185131 1.081588 0.000000 15 H 3.255231 4.196314 1.085007 1.738677 0.000000 16 C 1.515759 2.213636 1.559623 2.193520 2.168065 17 H 2.149711 2.494148 2.194824 2.336780 2.879354 18 H 2.103274 2.579832 2.166785 2.882170 2.257255 19 C 3.738398 4.416941 3.865187 4.011765 4.770329 20 C 2.771404 2.891880 4.295223 4.623723 5.278294 21 O 4.785453 5.536490 4.528729 4.609328 5.305009 22 O 3.254344 2.977393 5.230857 5.619451 6.172900 23 O 3.534617 3.939724 4.533352 4.868638 5.449296 16 17 18 19 20 16 C 0.000000 17 H 1.081662 0.000000 18 H 1.085054 1.739350 0.000000 19 C 4.305089 4.641017 5.284607 0.000000 20 C 3.859636 4.014518 4.763264 2.291028 0.000000 21 O 5.244834 5.638979 6.183497 1.190991 3.416523 22 O 4.516352 4.605339 5.290380 3.417415 1.192161 23 O 4.535308 4.878288 5.447681 1.392846 1.393100 21 22 23 21 O 0.000000 22 O 4.476520 0.000000 23 O 2.267803 2.268098 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816536 -0.694380 -1.438344 2 1 0 0.273867 -1.214916 -2.202696 3 6 0 0.824703 0.704129 -1.430744 4 1 0 0.289159 1.240359 -2.189100 5 6 0 -0.341589 0.678478 1.091969 6 1 0 0.068649 1.310538 1.844886 7 6 0 -0.353657 -0.691105 1.083483 8 1 0 0.043761 -1.338833 1.829622 9 6 0 1.248174 -1.366280 -0.324884 10 1 0 1.083478 -2.425760 -0.259154 11 6 0 1.266464 1.355665 -0.309862 12 1 0 1.116763 2.415776 -0.225363 13 6 0 2.369899 -0.796673 0.524724 14 1 0 2.321909 -1.185910 1.532705 15 1 0 3.300891 -1.152868 0.096216 16 6 0 2.382104 0.762900 0.527694 17 1 0 2.347626 1.150725 1.536850 18 1 0 3.315549 1.104337 0.092443 19 6 0 -1.467872 -1.138494 0.217575 20 6 0 -1.445692 1.152421 0.222663 21 8 0 -1.893185 -2.226296 -0.015354 22 8 0 -1.848260 2.249996 -0.010822 23 8 0 -2.003064 0.013374 -0.354081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362771 0.8936288 0.6722767 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4257900345 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.008921 0.000862 0.010097 Ang= -1.55 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610344571 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427280 -0.000165738 -0.000547758 2 1 -0.000038063 0.000214888 -0.000066396 3 6 0.000850359 -0.000342785 -0.000633259 4 1 0.000056582 0.000387232 -0.000067536 5 6 0.001103819 0.001444740 0.001272598 6 1 -0.000166959 -0.000051158 0.000436404 7 6 -0.001712350 0.000686708 -0.000570084 8 1 0.000166685 -0.000405522 0.000112683 9 6 0.000111577 -0.000806569 0.001101060 10 1 -0.000132574 0.000153870 -0.000394040 11 6 -0.000427262 -0.000556924 0.001007179 12 1 -0.000034087 0.000355694 0.000269824 13 6 0.000167709 0.000231628 0.000059301 14 1 0.000226973 0.000029069 0.000047262 15 1 -0.000038324 0.000021365 0.000044727 16 6 0.000295545 -0.000556038 -0.000600672 17 1 0.000096526 -0.000155208 -0.000121748 18 1 -0.000138572 0.000009886 -0.000160382 19 6 0.000119517 -0.000323121 -0.000573752 20 6 -0.001878978 0.000303338 -0.000805980 21 8 0.001375491 0.000191700 0.000650411 22 8 0.000619526 -0.000306847 -0.000425399 23 8 -0.000195859 -0.000360210 -0.000034442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878978 RMS 0.000586257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001511662 RMS 0.000286391 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 26 27 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11121 -0.00061 0.00167 0.00831 0.01095 Eigenvalues --- 0.01355 0.01648 0.01839 0.01859 0.02357 Eigenvalues --- 0.02565 0.02955 0.03219 0.03810 0.03988 Eigenvalues --- 0.04188 0.04249 0.04678 0.04795 0.05015 Eigenvalues --- 0.05500 0.05562 0.05764 0.06205 0.06884 Eigenvalues --- 0.07063 0.08134 0.08420 0.09114 0.09751 Eigenvalues --- 0.11588 0.12550 0.13240 0.13370 0.14790 Eigenvalues --- 0.15583 0.17990 0.20312 0.21146 0.23683 Eigenvalues --- 0.25178 0.26849 0.28114 0.29198 0.30933 Eigenvalues --- 0.33173 0.37763 0.37984 0.39107 0.39792 Eigenvalues --- 0.39895 0.40072 0.40242 0.40512 0.40666 Eigenvalues --- 0.40751 0.40989 0.42248 0.45437 0.59104 Eigenvalues --- 0.61838 0.72493 0.84944 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D23 D53 1 0.62496 0.53986 -0.17745 -0.12703 0.11559 D16 R5 D19 R2 D52 1 -0.11088 -0.10710 0.10534 0.10281 0.10191 RFO step: Lambda0=1.631426168D-05 Lambda=-6.91487763D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06148600 RMS(Int)= 0.00251782 Iteration 2 RMS(Cart)= 0.00312411 RMS(Int)= 0.00062966 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00062965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02622 -0.00004 0.00000 -0.00114 -0.00114 2.02508 R2 2.64288 -0.00061 0.00000 -0.00362 -0.00401 2.63888 R3 2.58938 -0.00070 0.00000 -0.00390 -0.00405 2.58533 R4 2.02602 -0.00002 0.00000 0.00070 0.00070 2.02672 R5 2.58833 -0.00038 0.00000 0.00553 0.00530 2.59363 R6 2.01296 -0.00025 0.00000 -0.00252 -0.00252 2.01045 R7 2.58829 -0.00041 0.00000 0.00227 0.00173 2.59002 R8 4.22959 0.00067 0.00000 -0.04183 -0.04172 4.18787 R9 2.80251 -0.00095 0.00000 -0.00950 -0.00959 2.79292 R10 2.01255 0.00003 0.00000 0.00204 0.00204 2.01459 R11 4.22776 0.00049 0.00000 0.02836 0.02823 4.25599 R12 2.79745 0.00017 0.00000 0.00609 0.00585 2.80330 R13 2.02998 -0.00011 0.00000 -0.00156 -0.00156 2.02842 R14 2.86875 -0.00021 0.00000 -0.00506 -0.00499 2.86376 R15 2.02949 0.00008 0.00000 0.00117 0.00117 2.03065 R16 2.86437 0.00099 0.00000 0.03253 0.03275 2.89712 R17 2.04391 0.00005 0.00000 0.00053 0.00053 2.04444 R18 2.05037 -0.00003 0.00000 0.00044 0.00044 2.05080 R19 2.94726 0.00005 0.00000 0.00030 0.00072 2.94798 R20 2.04405 0.00000 0.00000 -0.00020 -0.00020 2.04384 R21 2.05045 0.00003 0.00000 -0.00047 -0.00047 2.04998 R22 2.25065 0.00151 0.00000 0.00619 0.00619 2.25684 R23 2.63210 0.00061 0.00000 0.00339 0.00378 2.63587 R24 2.25286 -0.00077 0.00000 -0.00187 -0.00187 2.25099 R25 2.63258 0.00041 0.00000 0.00181 0.00228 2.63486 A1 2.08551 -0.00003 0.00000 0.00205 0.00247 2.08797 A2 2.09515 -0.00006 0.00000 0.00570 0.00602 2.10117 A3 2.07611 0.00007 0.00000 -0.00647 -0.00718 2.06893 A4 2.08677 -0.00013 0.00000 -0.00310 -0.00276 2.08401 A5 2.07373 0.00027 0.00000 0.00987 0.00907 2.08280 A6 2.09676 -0.00017 0.00000 -0.01136 -0.01105 2.08571 A7 2.21568 0.00001 0.00000 0.01584 0.01538 2.23105 A8 1.55727 0.00011 0.00000 -0.00976 -0.00917 1.54810 A9 2.10763 -0.00055 0.00000 -0.02730 -0.02699 2.08064 A10 1.88073 -0.00033 0.00000 -0.01309 -0.01393 1.86680 A11 1.88533 0.00061 0.00000 0.00592 0.00602 1.89135 A12 1.64192 -0.00004 0.00000 0.03629 0.03702 1.67894 A13 2.21497 0.00008 0.00000 0.00348 0.00298 2.21795 A14 1.87482 0.00026 0.00000 0.01485 0.01391 1.88873 A15 1.88858 0.00013 0.00000 -0.00267 -0.00255 1.88603 A16 1.56110 -0.00020 0.00000 0.01190 0.01212 1.57323 A17 2.10234 -0.00012 0.00000 0.00359 0.00391 2.10625 A18 1.65035 -0.00033 0.00000 -0.04191 -0.04129 1.60906 A19 1.70926 -0.00031 0.00000 -0.01078 -0.01010 1.69915 A20 2.07722 0.00022 0.00000 0.01419 0.01397 2.09118 A21 2.09851 0.00012 0.00000 -0.01115 -0.01196 2.08655 A22 1.72071 -0.00006 0.00000 -0.01341 -0.01301 1.70771 A23 1.63434 0.00028 0.00000 0.02358 0.02249 1.65683 A24 2.03657 -0.00030 0.00000 -0.00294 -0.00182 2.03474 A25 1.70813 -0.00032 0.00000 0.00518 0.00574 1.71388 A26 2.08172 0.00009 0.00000 -0.01369 -0.01383 2.06788 A27 2.09851 -0.00019 0.00000 0.00635 0.00554 2.10405 A28 1.72059 -0.00023 0.00000 0.01272 0.01305 1.73364 A29 1.63524 0.00044 0.00000 -0.01217 -0.01313 1.62211 A30 2.03214 0.00014 0.00000 0.00527 0.00627 2.03841 A31 1.93238 -0.00011 0.00000 0.00049 0.00182 1.93420 A32 1.86483 -0.00009 0.00000 -0.01168 -0.01082 1.85401 A33 1.96281 0.00013 0.00000 0.00784 0.00420 1.96701 A34 1.86292 0.00002 0.00000 0.00328 0.00273 1.86565 A35 1.93739 0.00004 0.00000 0.00316 0.00398 1.94137 A36 1.89897 0.00001 0.00000 -0.00403 -0.00275 1.89622 A37 1.96519 -0.00040 0.00000 -0.00960 -0.01287 1.95232 A38 1.93034 0.00021 0.00000 -0.00071 0.00010 1.93045 A39 1.86343 0.00016 0.00000 0.01177 0.01289 1.87632 A40 1.93913 0.00003 0.00000 -0.00509 -0.00431 1.93482 A41 1.89719 0.00016 0.00000 0.00873 0.00985 1.90704 A42 1.86381 -0.00015 0.00000 -0.00387 -0.00436 1.85945 A43 2.29058 0.00040 0.00000 0.00430 0.00462 2.29520 A44 1.85391 -0.00066 0.00000 -0.00102 -0.00173 1.85218 A45 2.13868 0.00027 0.00000 -0.00335 -0.00304 2.13565 A46 2.29218 -0.00007 0.00000 -0.00437 -0.00417 2.28802 A47 1.85380 -0.00042 0.00000 -0.00043 -0.00092 1.85289 A48 2.13717 0.00048 0.00000 0.00469 0.00489 2.14206 A49 1.93106 0.00033 0.00000 0.00354 0.00351 1.93457 D1 -0.00068 0.00001 0.00000 -0.01648 -0.01641 -0.01708 D2 2.89866 -0.00015 0.00000 -0.03912 -0.03887 2.85978 D3 -2.89755 0.00011 0.00000 -0.02314 -0.02328 -2.92083 D4 0.00179 -0.00005 0.00000 -0.04578 -0.04575 -0.04396 D5 -1.76302 0.00021 0.00000 0.00058 0.00015 -1.76288 D6 0.06018 0.00000 0.00000 -0.01773 -0.01754 0.04264 D7 2.79330 0.00004 0.00000 -0.01807 -0.01743 2.77587 D8 1.13246 0.00012 0.00000 0.00674 0.00655 1.13901 D9 2.95567 -0.00009 0.00000 -0.01157 -0.01114 2.94453 D10 -0.59440 -0.00006 0.00000 -0.01191 -0.01102 -0.60542 D11 -1.13125 -0.00026 0.00000 0.00625 0.00645 -1.12480 D12 -2.95491 0.00017 0.00000 -0.00802 -0.00838 -2.96329 D13 0.59599 0.00002 0.00000 -0.00347 -0.00427 0.59173 D14 1.76667 -0.00042 0.00000 -0.01533 -0.01486 1.75181 D15 -0.05699 0.00002 0.00000 -0.02960 -0.02969 -0.08668 D16 -2.78928 -0.00014 0.00000 -0.02505 -0.02557 -2.81485 D17 0.00224 -0.00004 0.00000 -0.00366 -0.00370 -0.00147 D18 -1.79339 -0.00003 0.00000 -0.03388 -0.03353 -1.82692 D19 2.72694 0.00019 0.00000 0.00822 0.00829 2.73523 D20 1.79803 -0.00017 0.00000 -0.01993 -0.02043 1.77760 D21 0.00241 -0.00016 0.00000 -0.05016 -0.05026 -0.04785 D22 -1.76045 0.00005 0.00000 -0.00806 -0.00844 -1.76889 D23 -2.73067 -0.00011 0.00000 0.01790 0.01784 -2.71282 D24 1.75689 -0.00010 0.00000 -0.01233 -0.01198 1.74491 D25 -0.00597 0.00012 0.00000 0.02977 0.02983 0.02387 D26 -3.05461 0.00001 0.00000 0.04779 0.04771 -3.00690 D27 -0.93687 -0.00004 0.00000 0.03809 0.03818 -0.89869 D28 1.11289 0.00017 0.00000 0.04292 0.04380 1.15669 D29 0.98021 0.00004 0.00000 0.03777 0.03798 1.01819 D30 3.09795 -0.00001 0.00000 0.02807 0.02846 3.12640 D31 -1.13547 0.00020 0.00000 0.03290 0.03407 -1.10140 D32 -0.94654 -0.00054 0.00000 0.02065 0.02088 -0.92566 D33 1.17120 -0.00058 0.00000 0.01095 0.01136 1.18256 D34 -3.06222 -0.00038 0.00000 0.01578 0.01697 -3.04525 D35 0.30462 -0.00006 0.00000 0.01748 0.01737 0.32199 D36 -2.84473 -0.00032 0.00000 0.00261 0.00248 -2.84225 D37 3.06765 0.00014 0.00000 0.00888 0.00891 3.07656 D38 -0.08170 -0.00012 0.00000 -0.00599 -0.00597 -0.08767 D39 -1.29280 -0.00011 0.00000 0.00957 0.00943 -1.28337 D40 1.84103 -0.00037 0.00000 -0.00530 -0.00545 1.83558 D41 -0.98326 0.00009 0.00000 0.03937 0.03922 -0.94404 D42 -3.09663 -0.00004 0.00000 0.03079 0.03042 -3.06620 D43 1.13242 0.00022 0.00000 0.03102 0.02982 1.16225 D44 3.05222 0.00002 0.00000 0.02738 0.02744 3.07966 D45 0.93885 -0.00011 0.00000 0.01879 0.01864 0.95749 D46 -1.11528 0.00015 0.00000 0.01902 0.01804 -1.09724 D47 0.94888 0.00016 0.00000 0.02423 0.02398 0.97286 D48 -1.16449 0.00003 0.00000 0.01565 0.01518 -1.14931 D49 3.06456 0.00029 0.00000 0.01588 0.01458 3.07914 D50 -3.05598 -0.00015 0.00000 -0.05677 -0.05682 -3.11280 D51 0.09153 -0.00009 0.00000 -0.04309 -0.04306 0.04847 D52 -0.29942 0.00011 0.00000 -0.04570 -0.04587 -0.34529 D53 2.84808 0.00017 0.00000 -0.03202 -0.03211 2.81598 D54 1.30698 -0.00033 0.00000 -0.05626 -0.05594 1.25104 D55 -1.82870 -0.00027 0.00000 -0.04258 -0.04217 -1.87087 D56 2.73325 0.00003 0.00000 0.12577 0.12551 2.85876 D57 -1.52774 -0.00007 0.00000 0.12329 0.12357 -1.40417 D58 0.55469 -0.00004 0.00000 0.11537 0.11567 0.67035 D59 0.96399 0.00020 0.00000 0.12612 0.12610 1.09009 D60 2.98619 0.00011 0.00000 0.12364 0.12415 3.11035 D61 -1.21457 0.00013 0.00000 0.11572 0.11625 -1.09832 D62 -0.80764 0.00018 0.00000 0.12938 0.12931 -0.67833 D63 1.21456 0.00008 0.00000 0.12691 0.12737 1.34193 D64 -2.98620 0.00011 0.00000 0.11898 0.11946 -2.86673 D65 -0.56602 0.00008 0.00000 0.10964 0.10933 -0.45669 D66 -2.74708 0.00017 0.00000 0.12408 0.12438 -2.62270 D67 1.51469 0.00014 0.00000 0.12240 0.12220 1.63690 D68 1.20247 -0.00006 0.00000 0.10948 0.10903 1.31150 D69 -0.97859 0.00003 0.00000 0.12392 0.12408 -0.85451 D70 -3.00000 0.00000 0.00000 0.12224 0.12191 -2.87810 D71 2.97369 -0.00006 0.00000 0.11838 0.11793 3.09161 D72 0.79263 0.00003 0.00000 0.13282 0.13298 0.92561 D73 -1.22879 0.00000 0.00000 0.13115 0.13080 -1.09798 D74 0.00690 0.00007 0.00000 -0.14802 -0.14768 -0.14078 D75 2.18315 0.00008 0.00000 -0.16016 -0.16037 2.02278 D76 -2.05405 0.00001 0.00000 -0.16251 -0.16222 -2.21627 D77 -2.16891 0.00009 0.00000 -0.15700 -0.15638 -2.32529 D78 0.00734 0.00010 0.00000 -0.16914 -0.16907 -0.16173 D79 2.05333 0.00003 0.00000 -0.17149 -0.17092 1.88241 D80 2.06931 0.00004 0.00000 -0.16038 -0.16034 1.90896 D81 -2.03763 0.00004 0.00000 -0.17252 -0.17304 -2.21067 D82 0.00836 -0.00002 0.00000 -0.17487 -0.17488 -0.16653 D83 -0.14678 0.00001 0.00000 0.03970 0.03983 -0.10694 D84 3.00009 0.00006 0.00000 0.05187 0.05200 3.05209 D85 0.14323 0.00009 0.00000 -0.02197 -0.02213 0.12110 D86 -3.00527 -0.00014 0.00000 -0.03525 -0.03550 -3.04077 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.286518 0.001800 NO RMS Displacement 0.061448 0.001200 NO Predicted change in Energy=-3.822843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810109 0.802598 1.657223 2 1 0 -1.302220 1.024201 2.574460 3 6 0 -3.205118 0.742688 1.637484 4 1 0 -3.752006 0.903970 2.545859 5 6 0 -3.272262 2.843717 -0.163493 6 1 0 -3.945532 2.772498 -0.984152 7 6 0 -1.902425 2.870308 -0.199879 8 1 0 -1.281370 2.822261 -1.065036 9 6 0 -1.141273 0.857641 0.465033 10 1 0 -0.092509 1.085853 0.451488 11 6 0 -3.863367 0.793214 0.434207 12 1 0 -4.931112 0.914100 0.438899 13 6 0 -1.687932 0.109114 -0.733889 14 1 0 -1.232320 0.463445 -1.648935 15 1 0 -1.383765 -0.925248 -0.610110 16 6 0 -3.244599 0.164384 -0.819614 17 1 0 -3.562807 0.693647 -1.707526 18 1 0 -3.634406 -0.844353 -0.905048 19 6 0 -1.422004 3.525529 1.041284 20 6 0 -3.718052 3.507026 1.079740 21 8 0 -0.321029 3.787445 1.422773 22 8 0 -4.809621 3.757814 1.485296 23 8 0 -2.560329 3.804381 1.797621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071627 0.000000 3 C 1.396434 2.139672 0.000000 4 H 2.137969 2.452901 1.072494 0.000000 5 C 3.101462 3.832505 2.768095 3.366505 0.000000 6 H 3.926499 4.765224 3.397251 3.998728 1.063882 7 C 2.780787 3.386047 3.098335 3.850521 1.370578 8 H 3.430642 4.059482 3.915233 4.777284 2.185611 9 C 1.368096 2.122105 2.376407 3.338848 2.980043 10 H 2.117589 2.444221 3.348535 4.220355 3.684986 11 C 2.389922 3.345671 1.372487 2.117485 2.216126 12 H 3.352223 4.212078 2.108327 2.414471 2.614972 13 C 2.492642 3.454176 2.885598 3.955874 3.211465 14 H 3.373358 4.261033 3.843235 4.913163 3.468948 15 H 2.882364 3.734768 3.339314 4.349108 4.239220 16 C 2.932542 4.003981 2.524544 3.482938 2.758638 17 H 3.795438 4.853341 3.364437 4.262782 2.662941 18 H 3.550456 4.586672 3.027780 3.870299 3.779274 19 C 2.818574 2.936259 3.358445 3.816441 2.310803 20 C 3.359712 3.772911 2.866312 2.987735 1.477950 21 O 3.343896 3.150339 4.199359 4.620319 3.480896 22 O 4.214254 4.578295 3.418856 3.223007 2.432601 23 O 3.097297 3.148924 3.132948 3.223715 2.296887 6 7 8 9 10 6 H 0.000000 7 C 2.190647 0.000000 8 H 2.665854 1.066075 0.000000 9 C 3.691975 2.252174 2.494087 0.000000 10 H 4.444279 2.623806 2.593906 1.073393 0.000000 11 C 2.436403 2.926034 3.609913 2.723031 3.782237 12 H 2.539701 3.661656 4.384462 3.790349 4.841667 13 C 3.500428 2.820526 2.763352 1.515435 2.214614 14 H 3.624249 2.888216 2.430505 2.152334 2.469481 15 H 4.513965 3.852732 3.776409 2.096051 2.615122 16 C 2.705667 3.083427 3.313428 2.560255 3.521432 17 H 2.234137 3.125335 3.185709 3.257412 4.105866 18 H 3.631070 4.158813 4.359636 3.315059 4.255693 19 C 3.322294 1.483444 2.225073 2.743811 2.840323 20 C 2.202483 2.310700 3.317588 3.746584 4.404696 21 O 4.467709 2.444372 2.836024 3.189642 2.879968 22 O 2.795652 3.475524 4.452865 4.786305 5.518993 23 O 3.274421 2.301160 3.285591 3.531683 3.910577 11 12 13 14 15 11 C 0.000000 12 H 1.074576 0.000000 13 C 2.562217 3.541419 0.000000 14 H 3.372038 4.271206 1.081870 0.000000 15 H 3.192513 4.131258 1.085239 1.740850 0.000000 16 C 1.533091 2.233887 1.560005 2.196925 2.166540 17 H 2.165010 2.554994 2.191986 2.342562 2.928031 18 H 2.127828 2.565111 2.174202 2.834382 2.271325 19 C 3.714074 4.415457 3.859254 4.080394 4.747418 20 C 2.793315 2.933506 4.353900 4.784132 5.286733 21 O 4.742451 5.520596 4.477693 4.616798 5.241326 22 O 3.284667 3.032559 5.289871 5.785616 6.169140 23 O 3.553018 3.977494 4.563400 4.980383 5.436071 16 17 18 19 20 16 C 0.000000 17 H 1.081555 0.000000 18 H 1.084804 1.736243 0.000000 19 C 4.252304 4.489827 5.270559 0.000000 20 C 3.873624 3.963339 4.783397 2.296444 0.000000 21 O 5.167410 5.466212 6.152298 1.194269 3.425794 22 O 4.546937 4.597583 5.317407 3.424478 1.191173 23 O 4.535165 4.792461 5.483501 1.394844 1.394307 21 22 23 21 O 0.000000 22 O 4.489125 0.000000 23 O 2.270520 2.271349 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813593 -0.677840 -1.430866 2 1 0 0.263721 -1.213896 -2.178308 3 6 0 0.801469 0.718539 -1.433514 4 1 0 0.253635 1.238930 -2.194640 5 6 0 -0.379236 0.715429 1.070139 6 1 0 -0.014725 1.407226 1.791522 7 6 0 -0.315150 -0.653058 1.110413 8 1 0 0.115832 -1.254015 1.878281 9 6 0 1.287014 -1.325317 -0.322564 10 1 0 1.140886 -2.383726 -0.219662 11 6 0 1.212410 1.396676 -0.313255 12 1 0 1.043142 2.456741 -0.265058 13 6 0 2.430027 -0.718713 0.466166 14 1 0 2.506017 -1.173630 1.444797 15 1 0 3.337914 -0.973089 -0.071215 16 6 0 2.331313 0.834610 0.571338 17 1 0 2.195377 1.143117 1.599008 18 1 0 3.264247 1.275987 0.237243 19 6 0 -1.393999 -1.189672 0.245119 20 6 0 -1.515945 1.103246 0.208845 21 8 0 -1.729635 -2.309572 0.001294 22 8 0 -1.968808 2.172818 -0.055394 23 8 0 -2.018435 -0.081626 -0.327510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2352274 0.8965638 0.6728758 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5203950588 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 0.004571 -0.001484 -0.021741 Ang= 2.55 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609536369 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001199029 -0.000641155 -0.000035871 2 1 0.000073654 0.000309495 0.000178354 3 6 -0.001084377 0.000667024 0.000037413 4 1 0.000117474 -0.000405161 0.000140056 5 6 0.000875416 0.000338015 -0.000590614 6 1 0.001055804 -0.000245656 -0.002057787 7 6 0.000604308 0.001322798 0.000673976 8 1 -0.000124549 -0.001205020 0.000730264 9 6 0.000505725 0.000763999 -0.001835530 10 1 0.000213801 0.000003905 0.001225720 11 6 0.002600653 -0.004375949 -0.003569752 12 1 0.000396548 0.000570517 -0.001612328 13 6 -0.001292976 -0.000974965 -0.000304705 14 1 -0.000792634 0.000490276 0.000052510 15 1 0.000203694 -0.000166744 -0.000600359 16 6 -0.001803212 0.003060446 0.004592064 17 1 -0.000704186 0.000042590 0.000296826 18 1 0.000772981 -0.000045905 0.001209072 19 6 0.002380781 0.001836572 0.000221095 20 6 0.001897119 -0.001937088 0.002610733 21 8 -0.004013601 -0.000033439 -0.002319956 22 8 -0.000322037 0.001412534 0.000422372 23 8 -0.000361356 -0.000787089 0.000536448 ------------------------------------------------------------------- Cartesian Forces: Max 0.004592064 RMS 0.001479031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006435565 RMS 0.000846324 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 24 26 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10235 -0.00218 0.00235 0.00892 0.01125 Eigenvalues --- 0.01227 0.01695 0.01843 0.01894 0.02360 Eigenvalues --- 0.02532 0.02939 0.03213 0.03872 0.04042 Eigenvalues --- 0.04161 0.04319 0.04687 0.04796 0.05043 Eigenvalues --- 0.05487 0.05591 0.05799 0.06197 0.06905 Eigenvalues --- 0.07061 0.08129 0.08287 0.09113 0.09847 Eigenvalues --- 0.11607 0.12561 0.13186 0.13372 0.14864 Eigenvalues --- 0.15614 0.18010 0.20374 0.21364 0.23720 Eigenvalues --- 0.25424 0.26969 0.28291 0.29332 0.31151 Eigenvalues --- 0.33169 0.37769 0.37983 0.39388 0.39794 Eigenvalues --- 0.39895 0.40101 0.40290 0.40513 0.40672 Eigenvalues --- 0.40784 0.40990 0.42236 0.45482 0.59141 Eigenvalues --- 0.61905 0.72609 0.85053 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D19 D23 1 0.60973 0.54020 -0.16565 0.12477 -0.12463 D35 D16 D53 D36 R2 1 -0.12144 -0.11420 0.11201 -0.10473 0.10310 RFO step: Lambda0=1.157328554D-07 Lambda=-2.54097811D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09410130 RMS(Int)= 0.00365204 Iteration 2 RMS(Cart)= 0.00509702 RMS(Int)= 0.00123123 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00123121 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02508 0.00025 0.00000 0.00199 0.00199 2.02707 R2 2.63888 -0.00022 0.00000 -0.01333 -0.01348 2.62540 R3 2.58533 0.00076 0.00000 0.01924 0.01928 2.60460 R4 2.02672 0.00000 0.00000 -0.00085 -0.00085 2.02587 R5 2.59363 -0.00061 0.00000 0.00173 0.00156 2.59519 R6 2.01045 0.00094 0.00000 0.00938 0.00938 2.01983 R7 2.59002 -0.00150 0.00000 -0.00112 -0.00186 2.58816 R8 4.18787 0.00059 0.00000 -0.10857 -0.10884 4.07903 R9 2.79292 0.00213 0.00000 0.01625 0.01652 2.80944 R10 2.01459 -0.00061 0.00000 -0.00530 -0.00530 2.00929 R11 4.25599 -0.00016 0.00000 -0.00514 -0.00534 4.25065 R12 2.80330 -0.00108 0.00000 -0.03038 -0.03058 2.77273 R13 2.02842 0.00019 0.00000 0.00041 0.00041 2.02883 R14 2.86376 0.00048 0.00000 0.00416 0.00444 2.86820 R15 2.03065 -0.00034 0.00000 -0.00115 -0.00115 2.02951 R16 2.89712 -0.00644 0.00000 -0.04728 -0.04681 2.85031 R17 2.04444 -0.00022 0.00000 -0.00199 -0.00199 2.04245 R18 2.05080 0.00015 0.00000 -0.00085 -0.00085 2.04995 R19 2.94798 -0.00100 0.00000 -0.00052 0.00043 2.94841 R20 2.04384 -0.00002 0.00000 0.00189 0.00189 2.04574 R21 2.04998 -0.00033 0.00000 -0.00038 -0.00038 2.04960 R22 2.25684 -0.00445 0.00000 -0.00629 -0.00629 2.25055 R23 2.63587 -0.00042 0.00000 0.01083 0.01062 2.64650 R24 2.25099 0.00074 0.00000 -0.00219 -0.00219 2.24880 R25 2.63486 -0.00101 0.00000 -0.00602 -0.00603 2.62883 A1 2.08797 0.00005 0.00000 -0.00760 -0.00826 2.07971 A2 2.10117 -0.00007 0.00000 -0.01234 -0.01262 2.08855 A3 2.06893 -0.00001 0.00000 0.01064 0.01051 2.07944 A4 2.08401 0.00004 0.00000 0.00464 0.00413 2.08814 A5 2.08280 -0.00051 0.00000 -0.02523 -0.02589 2.05691 A6 2.08571 0.00052 0.00000 0.00947 0.00927 2.09497 A7 2.23105 -0.00093 0.00000 -0.04052 -0.04060 2.19045 A8 1.54810 -0.00024 0.00000 -0.00961 -0.00804 1.54006 A9 2.08064 0.00141 0.00000 0.02707 0.02507 2.10571 A10 1.86680 0.00070 0.00000 0.01215 0.00693 1.87372 A11 1.89135 -0.00054 0.00000 -0.01398 -0.01427 1.87708 A12 1.67894 -0.00014 0.00000 0.07456 0.07667 1.75561 A13 2.21795 -0.00010 0.00000 -0.01561 -0.01596 2.20199 A14 1.88873 -0.00069 0.00000 -0.01845 -0.02325 1.86548 A15 1.88603 0.00017 0.00000 0.01454 0.01434 1.90037 A16 1.57323 0.00003 0.00000 0.01729 0.01919 1.59241 A17 2.10625 -0.00015 0.00000 0.01527 0.01540 2.12165 A18 1.60906 0.00095 0.00000 -0.03594 -0.03342 1.57564 A19 1.69915 0.00034 0.00000 0.01903 0.01830 1.71745 A20 2.09118 -0.00015 0.00000 -0.01970 -0.02021 2.07098 A21 2.08655 -0.00091 0.00000 -0.01549 -0.01507 2.07148 A22 1.70771 -0.00026 0.00000 -0.01621 -0.01406 1.69365 A23 1.65683 -0.00006 0.00000 -0.01034 -0.01196 1.64487 A24 2.03474 0.00105 0.00000 0.03817 0.03851 2.07325 A25 1.71388 0.00000 0.00000 -0.01563 -0.01683 1.69705 A26 2.06788 0.00023 0.00000 0.02811 0.02731 2.09519 A27 2.10405 0.00071 0.00000 0.00598 0.00619 2.11024 A28 1.73364 0.00005 0.00000 -0.03710 -0.03432 1.69932 A29 1.62211 -0.00026 0.00000 0.06010 0.05866 1.68077 A30 2.03841 -0.00086 0.00000 -0.03762 -0.03679 2.00162 A31 1.93420 0.00033 0.00000 -0.00300 -0.00295 1.93126 A32 1.85401 0.00062 0.00000 0.02269 0.02306 1.87707 A33 1.96701 -0.00092 0.00000 -0.02146 -0.02242 1.94459 A34 1.86565 -0.00010 0.00000 0.00306 0.00287 1.86852 A35 1.94137 0.00011 0.00000 0.00037 -0.00003 1.94134 A36 1.89622 0.00001 0.00000 0.00081 0.00177 1.89799 A37 1.95232 0.00161 0.00000 0.01323 0.01295 1.96527 A38 1.93045 -0.00081 0.00000 -0.00034 -0.00032 1.93012 A39 1.87632 -0.00072 0.00000 -0.01132 -0.01134 1.86498 A40 1.93482 -0.00021 0.00000 0.01004 0.00932 1.94413 A41 1.90704 -0.00052 0.00000 -0.01855 -0.01770 1.88934 A42 1.85945 0.00058 0.00000 0.00547 0.00548 1.86493 A43 2.29520 -0.00093 0.00000 0.00467 0.00533 2.30053 A44 1.85218 0.00092 0.00000 -0.00256 -0.00405 1.84813 A45 2.13565 0.00001 0.00000 -0.00250 -0.00194 2.13370 A46 2.28802 0.00084 0.00000 0.01054 0.01054 2.29855 A47 1.85289 0.00011 0.00000 -0.00091 -0.00178 1.85111 A48 2.14206 -0.00093 0.00000 -0.00878 -0.00872 2.13334 A49 1.93457 -0.00068 0.00000 -0.00615 -0.00695 1.92762 D1 -0.01708 -0.00002 0.00000 -0.01257 -0.01269 -0.02978 D2 2.85978 0.00026 0.00000 -0.05809 -0.05908 2.80071 D3 -2.92083 0.00013 0.00000 0.03237 0.03328 -2.88755 D4 -0.04396 0.00040 0.00000 -0.01316 -0.01310 -0.05706 D5 -1.76288 0.00026 0.00000 0.02129 0.01949 -1.74338 D6 0.04264 0.00011 0.00000 0.00859 0.00853 0.05117 D7 2.77587 0.00033 0.00000 0.02561 0.02625 2.80213 D8 1.13901 0.00013 0.00000 -0.02330 -0.02608 1.11293 D9 2.94453 -0.00002 0.00000 -0.03600 -0.03705 2.90749 D10 -0.60542 0.00020 0.00000 -0.01898 -0.01932 -0.62474 D11 -1.12480 0.00014 0.00000 -0.02443 -0.02181 -1.14661 D12 -2.96329 0.00001 0.00000 0.02023 0.02133 -2.94196 D13 0.59173 0.00001 0.00000 0.03847 0.03885 0.63058 D14 1.75181 0.00035 0.00000 -0.07075 -0.06920 1.68261 D15 -0.08668 0.00022 0.00000 -0.02609 -0.02606 -0.11274 D16 -2.81485 0.00021 0.00000 -0.00785 -0.00854 -2.82339 D17 -0.00147 -0.00030 0.00000 -0.13659 -0.13569 -0.13716 D18 -1.82692 0.00032 0.00000 -0.13580 -0.13354 -1.96046 D19 2.73523 -0.00055 0.00000 -0.09414 -0.09268 2.64254 D20 1.77760 -0.00046 0.00000 -0.15845 -0.15950 1.61810 D21 -0.04785 0.00016 0.00000 -0.15766 -0.15735 -0.20520 D22 -1.76889 -0.00071 0.00000 -0.11599 -0.11649 -1.88538 D23 -2.71282 -0.00053 0.00000 -0.07519 -0.07597 -2.78879 D24 1.74491 0.00008 0.00000 -0.07440 -0.07381 1.67110 D25 0.02387 -0.00078 0.00000 -0.03273 -0.03296 -0.00909 D26 -3.00690 -0.00052 0.00000 0.11760 0.11766 -2.88925 D27 -0.89869 -0.00027 0.00000 0.13286 0.13331 -0.76538 D28 1.15669 -0.00119 0.00000 0.10178 0.10201 1.25870 D29 1.01819 0.00041 0.00000 0.16183 0.16253 1.18072 D30 3.12640 0.00066 0.00000 0.17709 0.17818 -2.97860 D31 -1.10140 -0.00027 0.00000 0.14600 0.14688 -0.95452 D32 -0.92566 0.00087 0.00000 0.14636 0.14600 -0.77966 D33 1.18256 0.00112 0.00000 0.16162 0.16166 1.34421 D34 -3.04525 0.00019 0.00000 0.13054 0.13036 -2.91490 D35 0.32199 -0.00021 0.00000 0.01169 0.01325 0.33523 D36 -2.84225 0.00083 0.00000 0.05518 0.05654 -2.78571 D37 3.07656 -0.00062 0.00000 -0.06184 -0.06125 3.01531 D38 -0.08767 0.00042 0.00000 -0.01835 -0.01796 -0.10563 D39 -1.28337 -0.00005 0.00000 -0.02269 -0.02670 -1.31007 D40 1.83558 0.00100 0.00000 0.02080 0.01659 1.85217 D41 -0.94404 -0.00005 0.00000 0.14869 0.14736 -0.79668 D42 -3.06620 0.00010 0.00000 0.16835 0.16737 -2.89884 D43 1.16225 -0.00092 0.00000 0.13411 0.13262 1.29487 D44 3.07966 0.00024 0.00000 0.16332 0.16297 -3.04055 D45 0.95749 0.00039 0.00000 0.18299 0.18298 1.14047 D46 -1.09724 -0.00064 0.00000 0.14875 0.14824 -0.94901 D47 0.97286 0.00037 0.00000 0.14816 0.14785 1.12071 D48 -1.14931 0.00051 0.00000 0.16783 0.16786 -0.98145 D49 3.07914 -0.00051 0.00000 0.13359 0.13311 -3.07093 D50 -3.11280 0.00056 0.00000 0.04821 0.04682 -3.06598 D51 0.04847 0.00084 0.00000 0.07161 0.07119 0.11966 D52 -0.34529 0.00033 0.00000 0.07890 0.07883 -0.26647 D53 2.81598 0.00062 0.00000 0.10231 0.10320 2.91917 D54 1.25104 0.00092 0.00000 0.07849 0.08163 1.33267 D55 -1.87087 0.00120 0.00000 0.10189 0.10600 -1.76487 D56 2.85876 -0.00053 0.00000 0.00994 0.00933 2.86808 D57 -1.40417 -0.00013 0.00000 0.02480 0.02437 -1.37980 D58 0.67035 -0.00023 0.00000 0.02819 0.02827 0.69862 D59 1.09009 -0.00070 0.00000 -0.00298 -0.00196 1.08813 D60 3.11035 -0.00031 0.00000 0.01188 0.01309 3.12343 D61 -1.09832 -0.00041 0.00000 0.01527 0.01699 -1.08133 D62 -0.67833 -0.00057 0.00000 0.01367 0.01367 -0.66466 D63 1.34193 -0.00017 0.00000 0.02853 0.02871 1.37064 D64 -2.86673 -0.00027 0.00000 0.03192 0.03261 -2.83412 D65 -0.45669 -0.00019 0.00000 -0.02581 -0.02626 -0.48295 D66 -2.62270 -0.00049 0.00000 -0.04819 -0.04780 -2.67050 D67 1.63690 -0.00034 0.00000 -0.04807 -0.04772 1.58918 D68 1.31150 -0.00023 0.00000 -0.00634 -0.00824 1.30326 D69 -0.85451 -0.00053 0.00000 -0.02873 -0.02978 -0.88429 D70 -2.87810 -0.00037 0.00000 -0.02861 -0.02970 -2.90780 D71 3.09161 -0.00044 0.00000 -0.02265 -0.02367 3.06794 D72 0.92561 -0.00074 0.00000 -0.04503 -0.04522 0.88039 D73 -1.09798 -0.00058 0.00000 -0.04491 -0.04514 -1.14312 D74 -0.14078 -0.00019 0.00000 -0.01479 -0.01498 -0.15576 D75 2.02278 -0.00022 0.00000 0.00184 0.00138 2.02415 D76 -2.21627 0.00004 0.00000 0.00316 0.00269 -2.21358 D77 -2.32529 -0.00002 0.00000 0.00543 0.00576 -2.31953 D78 -0.16173 -0.00005 0.00000 0.02207 0.02211 -0.13962 D79 1.88241 0.00022 0.00000 0.02339 0.02343 1.90584 D80 1.90896 0.00004 0.00000 0.00099 0.00119 1.91015 D81 -2.21067 0.00001 0.00000 0.01763 0.01754 -2.19312 D82 -0.16653 0.00027 0.00000 0.01894 0.01886 -0.14767 D83 -0.10694 -0.00058 0.00000 -0.08514 -0.08394 -0.19088 D84 3.05209 -0.00032 0.00000 -0.06449 -0.06256 2.98953 D85 0.12110 0.00006 0.00000 0.06580 0.06444 0.18555 D86 -3.04077 0.00102 0.00000 0.10506 0.10295 -2.93782 Item Value Threshold Converged? Maximum Force 0.006436 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.452609 0.001800 NO RMS Displacement 0.093850 0.001200 NO Predicted change in Energy=-1.892539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897344 0.801971 1.676188 2 1 0 -1.439028 1.067097 2.609085 3 6 0 -3.281922 0.713894 1.603104 4 1 0 -3.871169 0.884115 2.482360 5 6 0 -3.316282 2.821914 -0.084152 6 1 0 -4.027330 2.804010 -0.881974 7 6 0 -1.955163 2.856059 -0.232398 8 1 0 -1.420667 2.751995 -1.145649 9 6 0 -1.167498 0.884216 0.509885 10 1 0 -0.133977 1.168947 0.568242 11 6 0 -3.864524 0.782260 0.361375 12 1 0 -4.927962 0.902964 0.272266 13 6 0 -1.644508 0.108456 -0.704335 14 1 0 -1.158617 0.466924 -1.600760 15 1 0 -1.343671 -0.925214 -0.570951 16 6 0 -3.197597 0.164866 -0.842394 17 1 0 -3.495118 0.678555 -1.747676 18 1 0 -3.568764 -0.851219 -0.920955 19 6 0 -1.368007 3.535518 0.927965 20 6 0 -3.643163 3.481089 1.207701 21 8 0 -0.246696 3.845077 1.183263 22 8 0 -4.682873 3.783993 1.701046 23 8 0 -2.424290 3.748745 1.822451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072680 0.000000 3 C 1.389300 2.129086 0.000000 4 H 2.133693 2.442305 1.072044 0.000000 5 C 3.031889 3.722498 2.700327 3.263425 0.000000 6 H 3.884481 4.680136 3.331642 3.876742 1.068845 7 C 2.804517 3.397176 3.117408 3.863878 1.369594 8 H 3.463030 4.115489 3.895353 4.759872 2.173711 9 C 1.378297 2.124574 2.386405 3.346715 2.953782 10 H 2.114634 2.424576 3.344783 4.208513 3.644857 11 C 2.366204 3.319091 1.373314 2.123440 2.158531 12 H 3.341533 4.202419 2.125165 2.449833 2.531188 13 C 2.492344 3.455426 2.893433 3.964176 3.246893 14 H 3.375850 4.261647 3.851515 4.919742 3.535760 15 H 2.887794 3.753801 3.342156 4.357135 4.262527 16 C 2.905136 3.977347 2.507789 3.467710 2.765669 17 H 3.780338 4.833202 3.357742 4.251691 2.719060 18 H 3.503117 4.547185 2.983744 3.832151 3.775697 19 C 2.883108 2.987359 3.475694 3.963824 2.308547 20 C 3.231877 3.556606 2.818547 2.901898 1.486690 21 O 3.496870 3.342423 4.381001 4.857134 3.474991 22 O 4.080716 4.327654 3.376058 3.111046 2.445424 23 O 2.997088 2.963236 3.161324 3.276437 2.299957 6 7 8 9 10 6 H 0.000000 7 C 2.172219 0.000000 8 H 2.620481 1.063270 0.000000 9 C 3.715040 2.249347 2.508682 0.000000 10 H 4.464836 2.608465 2.664402 1.073612 0.000000 11 C 2.379054 2.880776 3.481870 2.703036 3.756236 12 H 2.399455 3.592603 4.210762 3.768011 4.810472 13 C 3.602139 2.805094 2.689454 1.517786 2.241830 14 H 3.769369 2.866158 2.344642 2.151519 2.499459 15 H 4.604984 3.845330 3.722643 2.115013 2.673318 16 C 2.766787 3.026261 3.153202 2.543113 3.519069 17 H 2.355897 3.067418 2.994150 3.249106 4.111111 18 H 3.684087 4.101429 4.200947 3.290154 4.254003 19 C 3.298937 1.467263 2.217332 2.691542 2.693119 20 C 2.229969 2.305188 3.318030 3.655080 4.250799 21 O 4.431954 2.429220 2.827873 3.173013 2.748204 22 O 2.839383 3.469823 4.450919 4.710142 5.367883 23 O 3.282709 2.288968 3.287916 3.392327 3.670685 11 12 13 14 15 11 C 0.000000 12 H 1.073969 0.000000 13 C 2.553081 3.516541 0.000000 14 H 3.357283 4.231586 1.080818 0.000000 15 H 3.184242 4.111009 1.084789 1.741494 0.000000 16 C 1.508319 2.186646 1.560233 2.196315 2.167717 17 H 2.143668 2.486678 2.199620 2.350661 2.930099 18 H 2.097640 2.519593 2.161170 2.829920 2.253667 19 C 3.759529 4.475887 3.805997 3.981779 4.705898 20 C 2.837067 3.028609 4.361784 4.810989 5.278898 21 O 4.810928 5.603587 4.413530 4.471498 5.199643 22 O 3.387450 3.225184 5.341076 5.858776 6.203940 23 O 3.606807 4.095109 4.499379 4.908223 5.361157 16 17 18 19 20 16 C 0.000000 17 H 1.082557 0.000000 18 H 1.084603 1.740431 0.000000 19 C 4.224082 4.454874 5.244549 0.000000 20 C 3.924125 4.075582 4.827587 2.292935 0.000000 21 O 5.133717 5.400880 6.125280 1.190941 3.416002 22 O 4.666178 4.790428 5.440709 3.412877 1.190016 23 O 4.532504 4.828929 5.476839 1.400466 1.391118 21 22 23 21 O 0.000000 22 O 4.466709 0.000000 23 O 2.271509 2.262118 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770628 -0.455203 -1.501650 2 1 0 0.150074 -0.845051 -2.284960 3 6 0 0.861405 0.920627 -1.331337 4 1 0 0.334583 1.573412 -1.998876 5 6 0 -0.360764 0.693770 1.065870 6 1 0 -0.024713 1.333168 1.853697 7 6 0 -0.311271 -0.674889 1.076440 8 1 0 0.168596 -1.279764 1.807463 9 6 0 1.188257 -1.286452 -0.484639 10 1 0 0.919552 -2.325094 -0.525429 11 6 0 1.304250 1.389195 -0.118768 12 1 0 1.216122 2.432762 0.119163 13 6 0 2.389748 -0.874370 0.346194 14 1 0 2.440865 -1.454745 1.256535 15 1 0 3.279957 -1.105566 -0.228996 16 6 0 2.373451 0.655572 0.651708 17 1 0 2.275808 0.845248 1.713037 18 1 0 3.325746 1.073593 0.343881 19 6 0 -1.401259 -1.195922 0.243787 20 6 0 -1.499599 1.094450 0.198255 21 8 0 -1.772741 -2.306243 0.025774 22 8 0 -1.994065 2.154750 -0.019469 23 8 0 -1.980151 -0.079586 -0.372639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2470401 0.8963052 0.6741448 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.5561101899 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 -0.034225 -0.001328 0.010677 Ang= -4.11 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608074509 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005798188 0.002099278 0.000538300 2 1 0.000078116 -0.002013261 0.000166681 3 6 0.003233875 0.002611665 0.002397877 4 1 -0.000399988 -0.001990809 0.000219910 5 6 -0.008305938 -0.002829490 -0.005042821 6 1 0.000251120 0.001362069 0.002147128 7 6 0.006169383 -0.007025588 -0.000514686 8 1 0.001494221 0.002189899 -0.000744167 9 6 -0.004730938 0.001281987 0.003257762 10 1 0.000331998 -0.002402736 -0.001953254 11 6 -0.008400691 0.006050367 -0.002447692 12 1 -0.000894621 -0.001161094 0.003474390 13 6 0.000783013 0.002584475 0.000388184 14 1 -0.000372936 -0.000031751 -0.000762271 15 1 0.000566846 0.000497490 0.000758375 16 6 0.003631757 -0.003199310 -0.003589745 17 1 0.000207883 0.000122347 0.000100421 18 1 -0.000543489 -0.000046887 -0.000763273 19 6 -0.000708200 -0.002456056 0.005110097 20 6 0.001776926 0.002865391 -0.002007381 21 8 0.002858841 0.002226079 0.000305731 22 8 -0.003504981 -0.002693117 0.000844527 23 8 0.000679614 0.001959049 -0.001884094 ------------------------------------------------------------------- Cartesian Forces: Max 0.008400691 RMS 0.002902984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007356417 RMS 0.001384434 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10174 0.00120 0.00347 0.00871 0.01206 Eigenvalues --- 0.01425 0.01724 0.01843 0.01901 0.02379 Eigenvalues --- 0.02530 0.02949 0.03201 0.03875 0.04091 Eigenvalues --- 0.04164 0.04306 0.04687 0.04798 0.05037 Eigenvalues --- 0.05495 0.05592 0.05828 0.06203 0.06900 Eigenvalues --- 0.07057 0.08137 0.08247 0.09128 0.09844 Eigenvalues --- 0.11603 0.12535 0.12961 0.13206 0.15113 Eigenvalues --- 0.15614 0.17947 0.20347 0.21485 0.23735 Eigenvalues --- 0.25482 0.26976 0.28216 0.29264 0.31123 Eigenvalues --- 0.33167 0.37776 0.37985 0.39377 0.39794 Eigenvalues --- 0.39906 0.40109 0.40300 0.40513 0.40672 Eigenvalues --- 0.40784 0.40990 0.42361 0.45459 0.59130 Eigenvalues --- 0.61932 0.72636 0.85144 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D19 D35 1 0.61609 0.53988 -0.16360 0.12972 -0.12192 D23 D16 D36 D53 R2 1 -0.11696 -0.11385 -0.10864 0.10710 0.10485 RFO step: Lambda0=2.736030834D-04 Lambda=-3.48855752D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04763487 RMS(Int)= 0.00103300 Iteration 2 RMS(Cart)= 0.00152912 RMS(Int)= 0.00032823 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00032823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02707 -0.00032 0.00000 -0.00087 -0.00087 2.02620 R2 2.62540 0.00250 0.00000 0.01385 0.01397 2.63936 R3 2.60460 -0.00181 0.00000 -0.01775 -0.01777 2.58683 R4 2.02587 0.00008 0.00000 0.00071 0.00071 2.02658 R5 2.59519 0.00526 0.00000 0.00103 0.00117 2.59635 R6 2.01983 -0.00179 0.00000 -0.00667 -0.00667 2.01316 R7 2.58816 0.00736 0.00000 0.00597 0.00565 2.59381 R8 4.07903 -0.00206 0.00000 0.09893 0.09890 4.17793 R9 2.80944 -0.00120 0.00000 -0.00026 -0.00029 2.80915 R10 2.00929 0.00118 0.00000 0.00253 0.00253 2.01182 R11 4.25065 -0.00170 0.00000 0.01400 0.01380 4.26445 R12 2.77273 0.00407 0.00000 0.02415 0.02423 2.79695 R13 2.02883 -0.00042 0.00000 0.00021 0.00021 2.02904 R14 2.86820 -0.00088 0.00000 -0.00151 -0.00158 2.86662 R15 2.02951 0.00047 0.00000 0.00038 0.00038 2.02989 R16 2.85031 0.00535 0.00000 0.03034 0.03062 2.88093 R17 2.04245 0.00045 0.00000 0.00097 0.00097 2.04342 R18 2.04995 -0.00022 0.00000 0.00065 0.00065 2.05061 R19 2.94841 0.00063 0.00000 -0.00264 -0.00238 2.94603 R20 2.04574 -0.00008 0.00000 -0.00099 -0.00099 2.04474 R21 2.04960 0.00029 0.00000 0.00052 0.00052 2.05012 R22 2.25055 0.00334 0.00000 0.00291 0.00291 2.25346 R23 2.64650 0.00034 0.00000 -0.00756 -0.00757 2.63893 R24 2.24880 0.00273 0.00000 0.00313 0.00313 2.25193 R25 2.62883 0.00167 0.00000 0.00275 0.00263 2.63146 A1 2.07971 0.00008 0.00000 0.00423 0.00394 2.08365 A2 2.08855 0.00071 0.00000 0.01218 0.01199 2.10054 A3 2.07944 -0.00058 0.00000 -0.00706 -0.00723 2.07221 A4 2.08814 -0.00010 0.00000 -0.00092 -0.00155 2.08659 A5 2.05691 0.00084 0.00000 0.02103 0.02069 2.07760 A6 2.09497 -0.00037 0.00000 -0.00433 -0.00492 2.09005 A7 2.19045 0.00184 0.00000 0.02775 0.02758 2.21804 A8 1.54006 0.00033 0.00000 0.00409 0.00422 1.54428 A9 2.10571 -0.00120 0.00000 -0.01128 -0.01222 2.09349 A10 1.87372 -0.00089 0.00000 0.00139 -0.00001 1.87371 A11 1.87708 -0.00051 0.00000 0.00652 0.00635 1.88343 A12 1.75561 0.00018 0.00000 -0.05765 -0.05709 1.69853 A13 2.20199 0.00026 0.00000 0.01419 0.01388 2.21587 A14 1.86548 0.00055 0.00000 0.01054 0.00940 1.87488 A15 1.90037 -0.00085 0.00000 -0.01050 -0.01036 1.89001 A16 1.59241 0.00006 0.00000 -0.01506 -0.01445 1.57797 A17 2.12165 0.00027 0.00000 -0.01186 -0.01185 2.10980 A18 1.57564 0.00031 0.00000 0.02817 0.02858 1.60422 A19 1.71745 0.00204 0.00000 0.00148 0.00146 1.71890 A20 2.07098 -0.00043 0.00000 0.01362 0.01351 2.08448 A21 2.07148 0.00136 0.00000 0.01669 0.01655 2.08803 A22 1.69365 0.00070 0.00000 0.01504 0.01517 1.70882 A23 1.64487 -0.00216 0.00000 -0.01125 -0.01165 1.63322 A24 2.07325 -0.00117 0.00000 -0.03272 -0.03240 2.04086 A25 1.69705 0.00113 0.00000 0.00134 0.00096 1.69801 A26 2.09519 -0.00004 0.00000 -0.01720 -0.01736 2.07783 A27 2.11024 -0.00210 0.00000 -0.00820 -0.00845 2.10179 A28 1.69932 0.00074 0.00000 0.02790 0.02853 1.72785 A29 1.68077 -0.00143 0.00000 -0.03616 -0.03644 1.64432 A30 2.00162 0.00195 0.00000 0.02846 0.02888 2.03050 A31 1.93126 0.00030 0.00000 0.00504 0.00513 1.93639 A32 1.87707 -0.00164 0.00000 -0.01776 -0.01752 1.85955 A33 1.94459 0.00185 0.00000 0.01729 0.01663 1.96122 A34 1.86852 0.00038 0.00000 -0.00250 -0.00261 1.86591 A35 1.94134 -0.00079 0.00000 -0.00260 -0.00253 1.93880 A36 1.89799 -0.00021 0.00000 -0.00098 -0.00072 1.89727 A37 1.96527 -0.00089 0.00000 -0.00337 -0.00361 1.96166 A38 1.93012 -0.00005 0.00000 -0.00275 -0.00266 1.92746 A39 1.86498 0.00066 0.00000 0.00388 0.00390 1.86888 A40 1.94413 0.00065 0.00000 -0.00319 -0.00321 1.94092 A41 1.88934 -0.00003 0.00000 0.00948 0.00962 1.89896 A42 1.86493 -0.00032 0.00000 -0.00341 -0.00343 1.86150 A43 2.30053 0.00086 0.00000 -0.00430 -0.00460 2.29593 A44 1.84813 -0.00112 0.00000 0.00330 0.00299 1.85112 A45 2.13370 0.00031 0.00000 0.00273 0.00243 2.13614 A46 2.29855 -0.00261 0.00000 -0.01144 -0.01148 2.28707 A47 1.85111 0.00067 0.00000 0.00217 0.00193 1.85304 A48 2.13334 0.00196 0.00000 0.00975 0.00971 2.14305 A49 1.92762 0.00200 0.00000 0.00487 0.00478 1.93241 D1 -0.02978 -0.00021 0.00000 0.00429 0.00416 -0.02562 D2 2.80071 0.00100 0.00000 0.05877 0.05858 2.85929 D3 -2.88755 -0.00112 0.00000 -0.03423 -0.03407 -2.92162 D4 -0.05706 0.00008 0.00000 0.02025 0.02035 -0.03671 D5 -1.74338 -0.00186 0.00000 -0.02676 -0.02718 -1.77057 D6 0.05117 0.00006 0.00000 -0.00449 -0.00456 0.04661 D7 2.80213 -0.00086 0.00000 -0.01854 -0.01841 2.78371 D8 1.11293 -0.00104 0.00000 0.01063 0.01006 1.12299 D9 2.90749 0.00087 0.00000 0.03290 0.03269 2.94017 D10 -0.62474 -0.00004 0.00000 0.01884 0.01883 -0.60591 D11 -1.14661 0.00055 0.00000 0.00893 0.00936 -1.13725 D12 -2.94196 -0.00102 0.00000 -0.02044 -0.02024 -2.96220 D13 0.63058 -0.00097 0.00000 -0.03545 -0.03533 0.59524 D14 1.68261 0.00181 0.00000 0.06429 0.06453 1.74713 D15 -0.11274 0.00024 0.00000 0.03492 0.03493 -0.07781 D16 -2.82339 0.00029 0.00000 0.01991 0.01983 -2.80355 D17 -0.13716 0.00038 0.00000 0.05353 0.05388 -0.08328 D18 -1.96046 -0.00029 0.00000 0.05776 0.05832 -1.90214 D19 2.64254 -0.00055 0.00000 0.02609 0.02663 2.66917 D20 1.61810 0.00095 0.00000 0.07250 0.07222 1.69032 D21 -0.20520 0.00028 0.00000 0.07673 0.07665 -0.12855 D22 -1.88538 0.00002 0.00000 0.04505 0.04496 -1.84042 D23 -2.78879 0.00056 0.00000 0.01059 0.01040 -2.77839 D24 1.67110 -0.00011 0.00000 0.01482 0.01484 1.68593 D25 -0.00909 -0.00037 0.00000 -0.01686 -0.01685 -0.02594 D26 -2.88925 -0.00074 0.00000 -0.05511 -0.05509 -2.94434 D27 -0.76538 -0.00035 0.00000 -0.06620 -0.06612 -0.83149 D28 1.25870 0.00150 0.00000 -0.03899 -0.03905 1.21965 D29 1.18072 -0.00265 0.00000 -0.08646 -0.08611 1.09461 D30 -2.97860 -0.00227 0.00000 -0.09755 -0.09714 -3.07573 D31 -0.95452 -0.00041 0.00000 -0.07034 -0.07007 -1.02459 D32 -0.77966 -0.00188 0.00000 -0.07018 -0.07018 -0.84984 D33 1.34421 -0.00149 0.00000 -0.08127 -0.08121 1.26300 D34 -2.91490 0.00036 0.00000 -0.05405 -0.05414 -2.96904 D35 0.33523 0.00100 0.00000 0.00668 0.00721 0.34244 D36 -2.78571 0.00010 0.00000 -0.02111 -0.02043 -2.80613 D37 3.01531 0.00184 0.00000 0.05989 0.05988 3.07519 D38 -0.10563 0.00094 0.00000 0.03210 0.03224 -0.07338 D39 -1.31007 0.00078 0.00000 0.03950 0.03856 -1.27151 D40 1.85217 -0.00012 0.00000 0.01171 0.01092 1.86310 D41 -0.79668 -0.00090 0.00000 -0.07071 -0.07115 -0.86782 D42 -2.89884 -0.00110 0.00000 -0.08884 -0.08936 -2.98820 D43 1.29487 0.00039 0.00000 -0.05575 -0.05642 1.23845 D44 -3.04055 -0.00135 0.00000 -0.08275 -0.08276 -3.12331 D45 1.14047 -0.00155 0.00000 -0.10089 -0.10097 1.03950 D46 -0.94901 -0.00007 0.00000 -0.06779 -0.06803 -1.01704 D47 1.12071 -0.00163 0.00000 -0.07140 -0.07126 1.04945 D48 -0.98145 -0.00183 0.00000 -0.08953 -0.08947 -1.07092 D49 -3.07093 -0.00034 0.00000 -0.05644 -0.05653 -3.12746 D50 -3.06598 0.00112 0.00000 0.04242 0.04191 -3.02407 D51 0.11966 -0.00034 0.00000 -0.00382 -0.00396 0.11570 D52 -0.26647 0.00025 0.00000 0.02288 0.02295 -0.24352 D53 2.91917 -0.00120 0.00000 -0.02335 -0.02291 2.89626 D54 1.33267 0.00052 0.00000 0.02226 0.02297 1.35564 D55 -1.76487 -0.00093 0.00000 -0.02397 -0.02290 -1.78777 D56 2.86808 0.00065 0.00000 -0.03364 -0.03385 2.83423 D57 -1.37980 0.00032 0.00000 -0.04421 -0.04433 -1.42413 D58 0.69862 0.00011 0.00000 -0.04647 -0.04670 0.65193 D59 1.08813 -0.00074 0.00000 -0.03208 -0.03184 1.05629 D60 3.12343 -0.00106 0.00000 -0.04265 -0.04231 3.08112 D61 -1.08133 -0.00127 0.00000 -0.04491 -0.04468 -1.12601 D62 -0.66466 -0.00010 0.00000 -0.03723 -0.03732 -0.70198 D63 1.37064 -0.00043 0.00000 -0.04780 -0.04780 1.32285 D64 -2.83412 -0.00064 0.00000 -0.05006 -0.05016 -2.88429 D65 -0.48295 0.00050 0.00000 0.00427 0.00420 -0.47875 D66 -2.67050 0.00035 0.00000 0.01316 0.01316 -2.65734 D67 1.58918 0.00038 0.00000 0.01645 0.01643 1.60560 D68 1.30326 0.00042 0.00000 -0.01918 -0.01926 1.28400 D69 -0.88429 0.00027 0.00000 -0.01029 -0.01029 -0.89458 D70 -2.90780 0.00030 0.00000 -0.00700 -0.00703 -2.91483 D71 3.06794 0.00095 0.00000 0.00010 -0.00006 3.06788 D72 0.88039 0.00080 0.00000 0.00898 0.00890 0.88929 D73 -1.14312 0.00082 0.00000 0.01227 0.01217 -1.13095 D74 -0.15576 0.00108 0.00000 0.04091 0.04084 -0.11491 D75 2.02415 0.00084 0.00000 0.03218 0.03210 2.05625 D76 -2.21358 0.00080 0.00000 0.03199 0.03194 -2.18164 D77 -2.31953 -0.00009 0.00000 0.02360 0.02364 -2.29589 D78 -0.13962 -0.00033 0.00000 0.01487 0.01490 -0.12472 D79 1.90584 -0.00037 0.00000 0.01468 0.01473 1.92057 D80 1.91015 0.00003 0.00000 0.02879 0.02874 1.93889 D81 -2.19312 -0.00020 0.00000 0.02007 0.02000 -2.17313 D82 -0.14767 -0.00024 0.00000 0.01988 0.01984 -0.12783 D83 -0.19088 0.00076 0.00000 0.02457 0.02478 -0.16610 D84 2.98953 -0.00055 0.00000 -0.01595 -0.01565 2.97388 D85 0.18555 -0.00075 0.00000 -0.03456 -0.03477 0.15077 D86 -2.93782 -0.00149 0.00000 -0.05879 -0.05927 -2.99708 Item Value Threshold Converged? Maximum Force 0.007356 0.000450 NO RMS Force 0.001384 0.000300 NO Maximum Displacement 0.186467 0.001800 NO RMS Displacement 0.047747 0.001200 NO Predicted change in Energy=-1.952539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.862903 0.794363 1.675123 2 1 0 -1.382152 1.016614 2.607401 3 6 0 -3.257107 0.731032 1.620994 4 1 0 -3.828585 0.881762 2.515859 5 6 0 -3.282456 2.843317 -0.135125 6 1 0 -3.976270 2.805507 -0.942646 7 6 0 -1.912706 2.863191 -0.221059 8 1 0 -1.325395 2.773307 -1.104449 9 6 0 -1.161251 0.861826 0.501668 10 1 0 -0.113937 1.097255 0.525937 11 6 0 -3.880018 0.782446 0.397465 12 1 0 -4.946873 0.901843 0.359912 13 6 0 -1.671088 0.122262 -0.720724 14 1 0 -1.210223 0.501799 -1.622295 15 1 0 -1.351850 -0.909266 -0.613243 16 6 0 -3.225954 0.155757 -0.828763 17 1 0 -3.544897 0.664794 -1.728734 18 1 0 -3.593486 -0.862440 -0.900557 19 6 0 -1.382060 3.550945 0.977295 20 6 0 -3.669597 3.489856 1.146240 21 8 0 -0.276492 3.887365 1.271490 22 8 0 -4.740943 3.743323 1.602372 23 8 0 -2.479927 3.779377 1.809526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072221 0.000000 3 C 1.396691 2.137758 0.000000 4 H 2.139715 2.451856 1.072422 0.000000 5 C 3.080640 3.803873 2.747062 3.342705 0.000000 6 H 3.919661 4.746833 3.375337 3.960286 1.065316 7 C 2.806784 3.419286 3.121967 3.884247 1.372587 8 H 3.454151 4.106948 3.915411 4.790672 2.185081 9 C 1.368892 2.122938 2.379624 3.342459 2.971754 10 H 2.114534 2.438721 3.348549 4.219577 3.677668 11 C 2.387741 3.343350 1.373931 2.121345 2.210865 12 H 3.354431 4.215640 2.115376 2.428802 2.604740 13 C 2.495716 3.458289 2.893043 3.963219 3.216143 14 H 3.374101 4.264378 3.842032 4.911671 3.462446 15 H 2.898300 3.752662 3.363390 4.374159 4.247083 16 C 2.921501 3.993482 2.516589 3.475161 2.776204 17 H 3.798965 4.858323 3.362721 4.259592 2.711905 18 H 3.517676 4.552648 3.001753 3.843099 3.796744 19 C 2.883908 3.013317 3.447036 3.934108 2.312946 20 C 3.287787 3.672100 2.829602 2.950133 1.486536 21 O 3.499469 3.353856 4.355302 4.816582 3.479140 22 O 4.121258 4.441453 3.357977 3.139329 2.440510 23 O 3.051081 3.078080 3.151502 3.273219 2.302592 6 7 8 9 10 6 H 0.000000 7 C 2.186851 0.000000 8 H 2.656005 1.064608 0.000000 9 C 3.713256 2.256652 2.502062 0.000000 10 H 4.471295 2.629088 2.633428 1.073723 0.000000 11 C 2.428567 2.929571 3.570066 2.721921 3.781398 12 H 2.502532 3.659315 4.331494 3.788487 4.839733 13 C 3.544421 2.796558 2.700887 1.516948 2.220246 14 H 3.663333 2.834275 2.332634 2.154817 2.484213 15 H 4.560222 3.834031 3.715283 2.101457 2.618450 16 C 2.756287 3.069873 3.246490 2.555695 3.522254 17 H 2.320920 3.125713 3.124380 3.270364 4.128201 18 H 3.688107 4.143316 4.290043 3.294707 4.240584 19 C 3.312368 1.480083 2.222969 2.739770 2.798653 20 C 2.219421 2.312766 3.327811 3.689690 4.330362 21 O 4.445354 2.440047 2.826023 3.244890 2.892574 22 O 2.818038 3.478283 4.464726 4.725332 5.437790 23 O 3.280536 2.298785 3.291864 3.458541 3.799906 11 12 13 14 15 11 C 0.000000 12 H 1.074172 0.000000 13 C 2.562335 3.536423 0.000000 14 H 3.359464 4.248733 1.081330 0.000000 15 H 3.205472 4.141417 1.085133 1.740503 0.000000 16 C 1.524524 2.220621 1.558974 2.193766 2.166330 17 H 2.155660 2.526692 2.195811 2.342775 2.920863 18 H 2.114854 2.555999 2.167393 2.839366 2.260459 19 C 3.773670 4.484061 3.837014 4.010573 4.735421 20 C 2.816915 2.991247 4.338235 4.758339 5.274467 21 O 4.836304 5.617542 4.482166 4.550594 5.264625 22 O 3.310556 3.108074 5.285155 5.776845 6.167777 23 O 3.596633 4.058006 4.520053 4.912440 5.396827 16 17 18 19 20 16 C 0.000000 17 H 1.082032 0.000000 18 H 1.084878 1.738012 0.000000 19 C 4.264868 4.508916 5.281544 0.000000 20 C 3.900471 4.032617 4.810161 2.294580 0.000000 21 O 5.199546 5.483500 6.187155 1.192480 3.418605 22 O 4.590886 4.690856 5.366037 3.421961 1.191672 23 O 4.543980 4.832605 5.489174 1.396460 1.392510 21 22 23 21 O 0.000000 22 O 4.479012 0.000000 23 O 2.270742 2.270772 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787731 -0.552372 -1.490111 2 1 0 0.208090 -0.978909 -2.284931 3 6 0 0.864123 0.836767 -1.366807 4 1 0 0.362434 1.459596 -2.081287 5 6 0 -0.355849 0.683380 1.089712 6 1 0 0.004102 1.324708 1.860448 7 6 0 -0.335836 -0.689013 1.078345 8 1 0 0.105614 -1.328793 1.805803 9 6 0 1.203095 -1.329744 -0.442719 10 1 0 0.980596 -2.380159 -0.444525 11 6 0 1.311180 1.377858 -0.185686 12 1 0 1.214598 2.435855 -0.027068 13 6 0 2.373152 -0.876719 0.409847 14 1 0 2.392469 -1.406171 1.352494 15 1 0 3.273516 -1.156093 -0.127562 16 6 0 2.382457 0.666189 0.632889 17 1 0 2.280804 0.910622 1.682037 18 1 0 3.341558 1.059896 0.313388 19 6 0 -1.448735 -1.162724 0.225293 20 6 0 -1.466952 1.131732 0.209814 21 8 0 -1.872760 -2.257045 0.013935 22 8 0 -1.886093 2.221757 -0.027357 23 8 0 -1.997394 -0.021296 -0.363110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2356613 0.8914692 0.6710443 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9534755884 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.009373 0.002227 0.011066 Ang= 1.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609802057 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509043 0.000644185 0.000024884 2 1 0.000071351 -0.000158839 -0.000156931 3 6 -0.000647942 -0.000224166 -0.001057460 4 1 0.000093769 0.000083259 -0.000090000 5 6 0.002044790 0.000665036 0.000248252 6 1 0.000204083 -0.000881845 -0.000472683 7 6 -0.001932658 0.000182463 0.002812020 8 1 0.000139747 0.000845035 -0.000035311 9 6 0.000685156 0.000511861 -0.001041812 10 1 0.000167547 -0.000529632 0.000128789 11 6 0.002430680 -0.001448038 0.000129813 12 1 0.000096678 0.000191692 -0.000077944 13 6 -0.000640150 -0.000339584 0.000536431 14 1 -0.000127795 0.000290642 0.000075182 15 1 0.000162403 -0.000028128 -0.000307618 16 6 -0.001717669 0.001344433 0.001698912 17 1 0.000002553 0.000119467 0.000002673 18 1 0.000030396 0.000110431 0.000320459 19 6 0.000130022 0.000461841 -0.001208749 20 6 0.000395915 -0.000593498 -0.001811607 21 8 -0.000932762 -0.001437470 0.000092187 22 8 0.000876299 -0.000153649 0.000315154 23 8 -0.001023368 0.000344505 -0.000124642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002812020 RMS 0.000851352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002783994 RMS 0.000444605 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 26 32 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10155 -0.00003 0.00367 0.01075 0.01260 Eigenvalues --- 0.01561 0.01733 0.01844 0.01895 0.02427 Eigenvalues --- 0.02543 0.02962 0.03236 0.03876 0.04119 Eigenvalues --- 0.04181 0.04332 0.04685 0.04792 0.05040 Eigenvalues --- 0.05500 0.05586 0.05841 0.06206 0.06918 Eigenvalues --- 0.07050 0.08131 0.08295 0.09117 0.09850 Eigenvalues --- 0.11612 0.12607 0.13220 0.13362 0.15261 Eigenvalues --- 0.15623 0.18057 0.20328 0.21568 0.23812 Eigenvalues --- 0.25466 0.27023 0.28291 0.29352 0.31138 Eigenvalues --- 0.33291 0.37777 0.37988 0.39534 0.39794 Eigenvalues --- 0.39925 0.40128 0.40369 0.40515 0.40673 Eigenvalues --- 0.40830 0.40991 0.42459 0.45474 0.59177 Eigenvalues --- 0.61960 0.72659 0.85272 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D19 D35 1 0.62209 0.53622 -0.16369 0.13218 -0.12316 D23 D16 D36 R2 D53 1 -0.11660 -0.11266 -0.11103 0.10510 0.10256 RFO step: Lambda0=1.968878440D-07 Lambda=-1.82143823D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10337584 RMS(Int)= 0.00410221 Iteration 2 RMS(Cart)= 0.00592454 RMS(Int)= 0.00126186 Iteration 3 RMS(Cart)= 0.00001173 RMS(Int)= 0.00126183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02620 -0.00014 0.00000 -0.00092 -0.00092 2.02529 R2 2.63936 -0.00021 0.00000 0.00098 0.00128 2.64064 R3 2.58683 -0.00002 0.00000 0.00713 0.00724 2.59407 R4 2.02658 -0.00011 0.00000 -0.00143 -0.00143 2.02515 R5 2.59635 -0.00137 0.00000 -0.01670 -0.01652 2.57983 R6 2.01316 0.00026 0.00000 -0.00014 -0.00014 2.01302 R7 2.59381 -0.00218 0.00000 -0.01188 -0.01286 2.58095 R8 4.17793 -0.00018 0.00000 0.06020 0.05992 4.23785 R9 2.80915 -0.00156 0.00000 -0.02848 -0.02848 2.78067 R10 2.01182 0.00004 0.00000 0.00229 0.00229 2.01411 R11 4.26445 -0.00023 0.00000 -0.07252 -0.07274 4.19171 R12 2.79695 -0.00154 0.00000 -0.00441 -0.00449 2.79246 R13 2.02904 0.00005 0.00000 0.00130 0.00130 2.03034 R14 2.86662 -0.00035 0.00000 0.00182 0.00198 2.86859 R15 2.02989 -0.00007 0.00000 -0.00040 -0.00040 2.02949 R16 2.88093 -0.00278 0.00000 -0.04935 -0.04908 2.83185 R17 2.04342 -0.00002 0.00000 0.00096 0.00096 2.04438 R18 2.05061 0.00004 0.00000 -0.00038 -0.00038 2.05023 R19 2.94603 -0.00020 0.00000 0.00244 0.00300 2.94904 R20 2.04474 0.00005 0.00000 -0.00098 -0.00098 2.04376 R21 2.05012 -0.00014 0.00000 0.00009 0.00009 2.05021 R22 2.25346 -0.00125 0.00000 -0.00650 -0.00650 2.24697 R23 2.63893 -0.00025 0.00000 -0.00892 -0.00885 2.63008 R24 2.25193 -0.00070 0.00000 0.00103 0.00103 2.25296 R25 2.63146 -0.00108 0.00000 0.00071 0.00084 2.63230 A1 2.08365 0.00019 0.00000 0.00517 0.00538 2.08903 A2 2.10054 -0.00012 0.00000 -0.00999 -0.00963 2.09091 A3 2.07221 -0.00006 0.00000 0.00670 0.00593 2.07814 A4 2.08659 0.00000 0.00000 0.00168 0.00177 2.08836 A5 2.07760 -0.00014 0.00000 -0.00941 -0.01011 2.06749 A6 2.09005 0.00012 0.00000 0.01042 0.01078 2.10083 A7 2.21804 -0.00008 0.00000 0.00132 0.00102 2.21906 A8 1.54428 -0.00001 0.00000 0.00500 0.00766 1.55194 A9 2.09349 0.00008 0.00000 0.01572 0.01488 2.10836 A10 1.87371 0.00029 0.00000 0.00817 0.00239 1.87610 A11 1.88343 0.00006 0.00000 0.00479 0.00487 1.88830 A12 1.69853 -0.00045 0.00000 -0.06725 -0.06468 1.63385 A13 2.21587 -0.00016 0.00000 -0.01034 -0.01014 2.20573 A14 1.87488 0.00000 0.00000 0.01028 0.00448 1.87935 A15 1.89001 0.00035 0.00000 -0.00015 -0.00032 1.88969 A16 1.57797 0.00000 0.00000 -0.01812 -0.01588 1.56209 A17 2.10980 -0.00014 0.00000 -0.00218 -0.00252 2.10728 A18 1.60422 -0.00014 0.00000 0.04678 0.04931 1.65353 A19 1.71890 -0.00014 0.00000 -0.01250 -0.01319 1.70571 A20 2.08448 0.00001 0.00000 -0.01989 -0.01991 2.06457 A21 2.08803 -0.00030 0.00000 0.00347 0.00332 2.09135 A22 1.70882 0.00023 0.00000 0.01907 0.02088 1.72970 A23 1.63322 -0.00009 0.00000 0.01386 0.01195 1.64517 A24 2.04086 0.00028 0.00000 0.00894 0.00916 2.05002 A25 1.69801 0.00017 0.00000 0.01718 0.01623 1.71423 A26 2.07783 -0.00005 0.00000 0.01035 0.01029 2.08811 A27 2.10179 0.00056 0.00000 0.01050 0.01048 2.11227 A28 1.72785 0.00002 0.00000 -0.01606 -0.01438 1.71347 A29 1.64432 -0.00032 0.00000 -0.02341 -0.02499 1.61933 A30 2.03050 -0.00046 0.00000 -0.01228 -0.01224 2.01825 A31 1.93639 -0.00003 0.00000 -0.00566 -0.00493 1.93145 A32 1.85955 0.00027 0.00000 0.00856 0.00907 1.86862 A33 1.96122 -0.00036 0.00000 0.00040 -0.00161 1.95961 A34 1.86591 -0.00007 0.00000 -0.00235 -0.00264 1.86327 A35 1.93880 0.00016 0.00000 -0.00276 -0.00299 1.93581 A36 1.89727 0.00005 0.00000 0.00235 0.00374 1.90101 A37 1.96166 0.00038 0.00000 0.00743 0.00562 1.96728 A38 1.92746 -0.00013 0.00000 0.00075 0.00135 1.92881 A39 1.86888 -0.00026 0.00000 -0.00394 -0.00339 1.86549 A40 1.94092 -0.00014 0.00000 -0.00420 -0.00438 1.93655 A41 1.89896 -0.00003 0.00000 -0.00377 -0.00251 1.89646 A42 1.86150 0.00016 0.00000 0.00345 0.00316 1.86466 A43 2.29593 -0.00012 0.00000 -0.00748 -0.00735 2.28857 A44 1.85112 -0.00007 0.00000 0.00170 0.00091 1.85203 A45 2.13614 0.00019 0.00000 0.00584 0.00587 2.14201 A46 2.28707 0.00049 0.00000 0.01097 0.01122 2.29829 A47 1.85304 0.00031 0.00000 0.00426 0.00377 1.85681 A48 2.14305 -0.00081 0.00000 -0.01525 -0.01503 2.12802 A49 1.93241 -0.00064 0.00000 -0.00315 -0.00321 1.92920 D1 -0.02562 0.00016 0.00000 0.03758 0.03771 0.01209 D2 2.85929 0.00013 0.00000 0.05077 0.05008 2.90937 D3 -2.92162 0.00012 0.00000 0.03055 0.03135 -2.89027 D4 -0.03671 0.00010 0.00000 0.04373 0.04372 0.00701 D5 -1.77057 -0.00014 0.00000 0.00816 0.00646 -1.76411 D6 0.04661 0.00006 0.00000 0.01715 0.01731 0.06393 D7 2.78371 0.00012 0.00000 -0.00148 -0.00044 2.78327 D8 1.12299 -0.00006 0.00000 0.01748 0.01500 1.13799 D9 2.94017 0.00014 0.00000 0.02648 0.02585 2.96603 D10 -0.60591 0.00020 0.00000 0.00785 0.00810 -0.59781 D11 -1.13725 0.00016 0.00000 0.01004 0.01247 -1.12479 D12 -2.96220 0.00005 0.00000 0.01565 0.01654 -2.94566 D13 0.59524 0.00001 0.00000 -0.00467 -0.00466 0.59058 D14 1.74713 0.00012 0.00000 0.02194 0.02355 1.77068 D15 -0.07781 0.00000 0.00000 0.02755 0.02762 -0.05019 D16 -2.80355 -0.00003 0.00000 0.00723 0.00642 -2.79713 D17 -0.08328 0.00021 0.00000 0.13220 0.13207 0.04879 D18 -1.90214 0.00030 0.00000 0.15324 0.15478 -1.74737 D19 2.66917 0.00033 0.00000 0.09728 0.09798 2.76716 D20 1.69032 0.00040 0.00000 0.14636 0.14486 1.83518 D21 -0.12855 0.00049 0.00000 0.16740 0.16756 0.03902 D22 -1.84042 0.00052 0.00000 0.11144 0.11077 -1.72964 D23 -2.77839 0.00005 0.00000 0.07596 0.07516 -2.70323 D24 1.68593 0.00013 0.00000 0.09700 0.09787 1.78380 D25 -0.02594 0.00016 0.00000 0.04104 0.04107 0.01514 D26 -2.94434 -0.00016 0.00000 -0.13781 -0.13791 -3.08224 D27 -0.83149 -0.00016 0.00000 -0.12646 -0.12659 -0.95808 D28 1.21965 -0.00070 0.00000 -0.14680 -0.14620 1.07346 D29 1.09461 -0.00013 0.00000 -0.14288 -0.14248 0.95213 D30 -3.07573 -0.00014 0.00000 -0.13152 -0.13115 3.07630 D31 -1.02459 -0.00067 0.00000 -0.15186 -0.15077 -1.17536 D32 -0.84984 -0.00011 0.00000 -0.12421 -0.12413 -0.97397 D33 1.26300 -0.00011 0.00000 -0.11286 -0.11281 1.15019 D34 -2.96904 -0.00064 0.00000 -0.13320 -0.13242 -3.10146 D35 0.34244 -0.00004 0.00000 -0.05622 -0.05603 0.28641 D36 -2.80613 -0.00025 0.00000 -0.06053 -0.06103 -2.86716 D37 3.07519 0.00006 0.00000 -0.00881 -0.00738 3.06781 D38 -0.07338 -0.00014 0.00000 -0.01312 -0.01238 -0.08577 D39 -1.27151 0.00022 0.00000 -0.02529 -0.02851 -1.30003 D40 1.86310 0.00001 0.00000 -0.02960 -0.03351 1.82958 D41 -0.86782 -0.00027 0.00000 -0.14653 -0.14681 -1.01463 D42 -2.98820 -0.00031 0.00000 -0.12758 -0.12795 -3.11615 D43 1.23845 -0.00061 0.00000 -0.14207 -0.14311 1.09534 D44 -3.12331 -0.00010 0.00000 -0.13063 -0.13056 3.02931 D45 1.03950 -0.00013 0.00000 -0.11168 -0.11171 0.92779 D46 -1.01704 -0.00044 0.00000 -0.12617 -0.12687 -1.14390 D47 1.04945 0.00005 0.00000 -0.12899 -0.12864 0.92081 D48 -1.07092 0.00001 0.00000 -0.11004 -0.10979 -1.18071 D49 -3.12746 -0.00029 0.00000 -0.12453 -0.12494 3.03078 D50 -3.02407 -0.00054 0.00000 -0.09191 -0.09316 -3.11723 D51 0.11570 -0.00016 0.00000 -0.05406 -0.05481 0.06089 D52 -0.24352 -0.00045 0.00000 -0.12651 -0.12702 -0.37053 D53 2.89626 -0.00007 0.00000 -0.08866 -0.08867 2.80758 D54 1.35564 -0.00054 0.00000 -0.11972 -0.11622 1.23942 D55 -1.78777 -0.00017 0.00000 -0.08188 -0.07787 -1.86565 D56 2.83423 -0.00028 0.00000 -0.09471 -0.09534 2.73889 D57 -1.42413 -0.00022 0.00000 -0.09554 -0.09588 -1.52001 D58 0.65193 -0.00019 0.00000 -0.08701 -0.08643 0.56550 D59 1.05629 -0.00001 0.00000 -0.08903 -0.08771 0.96858 D60 3.08112 0.00005 0.00000 -0.08986 -0.08825 2.99286 D61 -1.12601 0.00008 0.00000 -0.08133 -0.07880 -1.20481 D62 -0.70198 -0.00027 0.00000 -0.11940 -0.11952 -0.82150 D63 1.32285 -0.00021 0.00000 -0.12023 -0.12007 1.20278 D64 -2.88429 -0.00019 0.00000 -0.11170 -0.11061 -2.99490 D65 -0.47875 -0.00003 0.00000 -0.07534 -0.07566 -0.55442 D66 -2.65734 -0.00003 0.00000 -0.07590 -0.07512 -2.73246 D67 1.60560 -0.00001 0.00000 -0.07817 -0.07766 1.52794 D68 1.28400 0.00008 0.00000 -0.06750 -0.07012 1.21388 D69 -0.89458 0.00008 0.00000 -0.06807 -0.06958 -0.96416 D70 -2.91483 0.00010 0.00000 -0.07034 -0.07212 -2.98694 D71 3.06788 -0.00015 0.00000 -0.10013 -0.10097 2.96690 D72 0.88929 -0.00015 0.00000 -0.10070 -0.10043 0.78886 D73 -1.13095 -0.00013 0.00000 -0.10297 -0.10297 -1.23392 D74 -0.11491 -0.00014 0.00000 0.10388 0.10393 -0.01098 D75 2.05625 -0.00013 0.00000 0.10724 0.10657 2.16283 D76 -2.18164 -0.00003 0.00000 0.10670 0.10636 -2.07528 D77 -2.29589 0.00005 0.00000 0.11317 0.11392 -2.18196 D78 -0.12472 0.00006 0.00000 0.11654 0.11656 -0.00816 D79 1.92057 0.00016 0.00000 0.11600 0.11635 2.03692 D80 1.93889 0.00001 0.00000 0.11621 0.11661 2.05551 D81 -2.17313 0.00002 0.00000 0.11957 0.11925 -2.05387 D82 -0.12783 0.00012 0.00000 0.11903 0.11904 -0.00879 D83 -0.16610 0.00017 0.00000 0.04719 0.04835 -0.11775 D84 2.97388 0.00050 0.00000 0.08072 0.08267 3.05655 D85 0.15077 -0.00004 0.00000 -0.02237 -0.02367 0.12710 D86 -2.99708 -0.00022 0.00000 -0.02612 -0.02795 -3.02504 Item Value Threshold Converged? Maximum Force 0.002784 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.466281 0.001800 NO RMS Displacement 0.103305 0.001200 NO Predicted change in Energy=-1.652688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804299 0.786692 1.646943 2 1 0 -1.272130 0.975176 2.557925 3 6 0 -3.201363 0.758629 1.654543 4 1 0 -3.730308 0.936901 2.569366 5 6 0 -3.214760 2.837314 -0.202071 6 1 0 -3.832792 2.731681 -1.063247 7 6 0 -1.849842 2.869205 -0.165452 8 1 0 -1.193944 2.834105 -1.004819 9 6 0 -1.145148 0.856457 0.444855 10 1 0 -0.087002 1.042454 0.454365 11 6 0 -3.859248 0.793553 0.458841 12 1 0 -4.920849 0.955068 0.441249 13 6 0 -1.722520 0.160326 -0.774304 14 1 0 -1.351504 0.613295 -1.683997 15 1 0 -1.356011 -0.860742 -0.761249 16 6 0 -3.282852 0.138096 -0.759274 17 1 0 -3.684759 0.587165 -1.657314 18 1 0 -3.615191 -0.894617 -0.748501 19 6 0 -1.435370 3.529535 1.089852 20 6 0 -3.722356 3.492329 1.013870 21 8 0 -0.356769 3.788249 1.518235 22 8 0 -4.829797 3.751225 1.371534 23 8 0 -2.607355 3.794138 1.792335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071736 0.000000 3 C 1.397367 2.141246 0.000000 4 H 2.140780 2.458503 1.071665 0.000000 5 C 3.100533 3.854730 2.787135 3.399738 0.000000 6 H 3.904216 4.770240 3.417311 4.053099 1.065245 7 C 2.761107 3.367176 3.097341 3.840466 1.365782 8 H 3.405331 4.019313 3.925499 4.775702 2.174423 9 C 1.372721 2.120209 2.387663 3.347099 2.936937 10 H 2.106363 2.415372 3.349661 4.214030 3.665419 11 C 2.373700 3.336513 1.365187 2.119314 2.242571 12 H 3.345884 4.218279 2.113600 2.438566 2.620582 13 C 2.502291 3.459853 2.905897 3.976734 3.117771 14 H 3.366044 4.258070 3.819548 4.884110 3.257927 15 H 2.952015 3.794015 3.444377 4.467863 4.176511 16 C 2.897702 3.968314 2.493634 3.452268 2.756971 17 H 3.807107 4.872328 3.351338 4.241370 2.720625 18 H 3.441552 4.463016 2.946030 3.791564 3.792920 19 C 2.823057 2.950701 3.333996 3.765296 2.305312 20 C 3.376418 3.837157 2.855698 2.991629 1.471465 21 O 3.334854 3.135636 4.157991 4.540465 3.468694 22 O 4.244756 4.665937 3.418702 3.250246 2.433066 23 O 3.116211 3.211775 3.096151 3.166797 2.293928 6 7 8 9 10 6 H 0.000000 7 C 2.181064 0.000000 8 H 2.641482 1.065820 0.000000 9 C 3.607529 2.218157 2.452556 0.000000 10 H 4.380363 2.613196 2.562138 1.074410 0.000000 11 C 2.464506 2.955636 3.661967 2.714865 3.780451 12 H 2.569772 3.669209 4.417207 3.776991 4.834655 13 C 3.338952 2.779377 2.735256 1.517994 2.227711 14 H 3.321096 2.764679 2.327682 2.152608 2.521058 15 H 4.373917 3.809376 3.706411 2.109009 2.590416 16 C 2.668617 3.140875 3.419400 2.556511 3.536133 17 H 2.230197 3.286378 3.417404 3.307757 4.196467 18 H 3.646430 4.197947 4.453258 3.254454 4.200862 19 C 3.319645 1.477705 2.220261 2.765067 2.899571 20 C 2.214767 2.298998 3.301701 3.730094 4.419359 21 O 4.456806 2.430784 2.824368 3.220107 2.957023 22 O 2.821639 3.467048 4.439324 4.776511 5.538298 23 O 3.284031 2.293961 3.277723 3.547355 3.964103 11 12 13 14 15 11 C 0.000000 12 H 1.073962 0.000000 13 C 2.547004 3.512619 0.000000 14 H 3.303487 4.168178 1.081839 0.000000 15 H 3.239059 4.177468 1.084932 1.739042 0.000000 16 C 1.498553 2.189003 1.560563 2.193407 2.170345 17 H 2.133344 2.463177 2.193691 2.333554 2.884863 18 H 2.089775 2.557652 2.166973 2.876322 2.259469 19 C 3.709307 4.381454 3.861231 4.025634 4.765229 20 C 2.758656 2.863909 4.277751 4.603071 5.263065 21 O 4.728411 5.478836 4.503647 4.617805 5.273295 22 O 3.243887 2.948257 5.210984 5.592978 6.155176 23 O 3.514107 3.903589 4.535985 4.876455 5.454774 16 17 18 19 20 16 C 0.000000 17 H 1.081512 0.000000 18 H 1.084925 1.739673 0.000000 19 C 4.281859 4.611314 5.263486 0.000000 20 C 3.819434 3.946722 4.728925 2.288551 0.000000 21 O 5.203136 5.604156 6.138781 1.189043 3.416010 22 O 4.470804 4.527285 5.249160 3.413302 1.192215 23 O 4.509284 4.831724 5.427339 1.391779 1.392955 21 22 23 21 O 0.000000 22 O 4.475586 0.000000 23 O 2.267223 2.262336 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820228 -0.746214 -1.406388 2 1 0 0.294184 -1.313266 -2.148242 3 6 0 0.799696 0.650008 -1.459080 4 1 0 0.248706 1.143296 -2.234672 5 6 0 -0.344036 0.690617 1.082249 6 1 0 0.083459 1.340219 1.810267 7 6 0 -0.345967 -0.675100 1.095340 8 1 0 0.047528 -1.300482 1.863475 9 6 0 1.265526 -1.364058 -0.264310 10 1 0 1.124442 -2.425091 -0.171240 11 6 0 1.233612 1.348585 -0.369382 12 1 0 1.060556 2.407044 -0.313620 13 6 0 2.378999 -0.731838 0.551030 14 1 0 2.346638 -1.078960 1.575156 15 1 0 3.317346 -1.079981 0.132245 16 6 0 2.345088 0.827159 0.489918 17 1 0 2.287724 1.252023 1.482828 18 1 0 3.273453 1.177612 0.051303 19 6 0 -1.446466 -1.145162 0.228417 20 6 0 -1.452103 1.143381 0.226444 21 8 0 -1.823603 -2.242610 -0.030811 22 8 0 -1.868046 2.232746 -0.021854 23 8 0 -2.009788 -0.003471 -0.333951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386968 0.9035607 0.6780620 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.7632088505 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 0.031186 -0.000710 -0.007386 Ang= 3.67 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609681106 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000810148 -0.001378627 -0.000466427 2 1 -0.000198029 0.000736648 0.000324944 3 6 0.003171794 -0.000189549 0.001991286 4 1 -0.000134848 0.000175020 0.000095893 5 6 -0.002502389 -0.000109203 -0.002130410 6 1 0.000438754 0.001195152 0.000464319 7 6 0.002448885 -0.000786422 -0.005325632 8 1 0.000751327 -0.000928829 0.000936826 9 6 -0.001150475 -0.001875839 0.003925058 10 1 -0.000363052 0.000363781 -0.002052092 11 6 -0.008039488 0.004212890 0.002464165 12 1 -0.000328001 0.000602410 0.001930480 13 6 0.000974651 0.000854425 -0.000950506 14 1 0.000255880 -0.000081832 -0.000046831 15 1 -0.000066137 0.000134732 0.000309799 16 6 0.005049326 -0.004974881 -0.006955262 17 1 0.000050756 -0.001146511 -0.000520393 18 1 0.000006963 -0.000523120 -0.000649771 19 6 -0.002205180 -0.001886025 0.001203306 20 6 -0.004763468 0.002709956 0.004837845 21 8 0.004720340 0.003368090 0.001467231 22 8 -0.001072897 -0.000137097 -0.001271914 23 8 0.002145140 -0.000335169 0.000418087 ------------------------------------------------------------------- Cartesian Forces: Max 0.008039488 RMS 0.002393623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010532476 RMS 0.001333804 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 23 26 27 31 33 34 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09878 0.00068 0.00241 0.00933 0.01121 Eigenvalues --- 0.01442 0.01792 0.01848 0.01909 0.02495 Eigenvalues --- 0.02586 0.02959 0.03232 0.03894 0.04130 Eigenvalues --- 0.04167 0.04351 0.04684 0.04804 0.05081 Eigenvalues --- 0.05530 0.05631 0.05916 0.06212 0.06905 Eigenvalues --- 0.07052 0.08134 0.08324 0.09136 0.09860 Eigenvalues --- 0.11618 0.12685 0.13248 0.13407 0.15584 Eigenvalues --- 0.15787 0.18154 0.20416 0.21982 0.24675 Eigenvalues --- 0.25390 0.26923 0.28323 0.29541 0.31150 Eigenvalues --- 0.33108 0.37781 0.37995 0.39572 0.39796 Eigenvalues --- 0.39928 0.40132 0.40381 0.40515 0.40677 Eigenvalues --- 0.40827 0.40993 0.42486 0.45500 0.59219 Eigenvalues --- 0.61976 0.72750 0.85406 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D19 D35 1 0.61460 0.54215 -0.16508 0.13812 -0.12945 D23 D36 D16 R2 R5 1 -0.11674 -0.11392 -0.11153 0.10473 -0.10136 RFO step: Lambda0=1.084610954D-05 Lambda=-1.38789319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01695897 RMS(Int)= 0.00014068 Iteration 2 RMS(Cart)= 0.00015787 RMS(Int)= 0.00005300 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02529 0.00031 0.00000 0.00082 0.00082 2.02610 R2 2.64064 -0.00006 0.00000 -0.00156 -0.00153 2.63911 R3 2.59407 -0.00038 0.00000 -0.00425 -0.00423 2.58984 R4 2.02515 0.00018 0.00000 0.00102 0.00102 2.02618 R5 2.57983 0.00323 0.00000 0.01111 0.01112 2.59095 R6 2.01302 -0.00075 0.00000 -0.00093 -0.00093 2.01209 R7 2.58095 0.00425 0.00000 0.01054 0.01053 2.59149 R8 4.23785 0.00143 0.00000 -0.01342 -0.01344 4.22440 R9 2.78067 0.00472 0.00000 0.01759 0.01759 2.79826 R10 2.01411 -0.00024 0.00000 -0.00086 -0.00086 2.01325 R11 4.19171 0.00124 0.00000 0.01795 0.01797 4.20968 R12 2.79246 0.00357 0.00000 0.01102 0.01101 2.80347 R13 2.03034 -0.00031 0.00000 -0.00084 -0.00084 2.02950 R14 2.86859 0.00082 0.00000 -0.00022 -0.00026 2.86833 R15 2.02949 0.00038 0.00000 0.00019 0.00019 2.02968 R16 2.83185 0.01053 0.00000 0.04388 0.04391 2.87576 R17 2.04438 0.00009 0.00000 -0.00012 -0.00012 2.04426 R18 2.05023 -0.00015 0.00000 0.00012 0.00012 2.05034 R19 2.94904 0.00024 0.00000 -0.00227 -0.00229 2.94675 R20 2.04376 -0.00006 0.00000 -0.00003 -0.00003 2.04373 R21 2.05021 0.00049 0.00000 0.00015 0.00015 2.05036 R22 2.24697 0.00554 0.00000 0.00521 0.00521 2.25218 R23 2.63008 0.00143 0.00000 0.00138 0.00137 2.63145 R24 2.25296 0.00059 0.00000 -0.00100 -0.00100 2.25196 R25 2.63230 0.00283 0.00000 0.00294 0.00294 2.63524 A1 2.08903 -0.00059 0.00000 -0.00304 -0.00308 2.08596 A2 2.09091 0.00011 0.00000 0.00322 0.00319 2.09410 A3 2.07814 0.00042 0.00000 -0.00303 -0.00305 2.07509 A4 2.08836 -0.00014 0.00000 -0.00376 -0.00378 2.08458 A5 2.06749 0.00057 0.00000 0.00884 0.00881 2.07630 A6 2.10083 -0.00045 0.00000 -0.00719 -0.00720 2.09363 A7 2.21906 -0.00013 0.00000 -0.00802 -0.00802 2.21103 A8 1.55194 0.00030 0.00000 0.00832 0.00836 1.56030 A9 2.10836 -0.00036 0.00000 -0.00033 -0.00047 2.10789 A10 1.87610 -0.00086 0.00000 -0.00077 -0.00090 1.87520 A11 1.88830 0.00043 0.00000 0.00116 0.00112 1.88941 A12 1.63385 0.00070 0.00000 0.01137 0.01144 1.64529 A13 2.20573 0.00069 0.00000 0.00928 0.00927 2.21500 A14 1.87935 0.00050 0.00000 0.00224 0.00215 1.88150 A15 1.88969 -0.00067 0.00000 -0.00371 -0.00368 1.88601 A16 1.56209 -0.00051 0.00000 -0.00255 -0.00252 1.55957 A17 2.10728 -0.00015 0.00000 -0.00523 -0.00524 2.10204 A18 1.65353 0.00036 0.00000 -0.00128 -0.00129 1.65225 A19 1.70571 -0.00039 0.00000 -0.00263 -0.00261 1.70310 A20 2.06457 0.00052 0.00000 0.01543 0.01542 2.08000 A21 2.09135 0.00099 0.00000 0.00354 0.00353 2.09488 A22 1.72970 -0.00049 0.00000 -0.01245 -0.01242 1.71728 A23 1.64517 0.00088 0.00000 0.00372 0.00367 1.64884 A24 2.05002 -0.00151 0.00000 -0.01450 -0.01453 2.03549 A25 1.71423 -0.00074 0.00000 -0.00524 -0.00519 1.70905 A26 2.08811 0.00000 0.00000 -0.00860 -0.00858 2.07954 A27 2.11227 -0.00185 0.00000 -0.01651 -0.01648 2.09579 A28 1.71347 -0.00014 0.00000 0.00677 0.00659 1.72006 A29 1.61933 0.00111 0.00000 0.01566 0.01561 1.63494 A30 2.01825 0.00178 0.00000 0.01899 0.01878 2.03703 A31 1.93145 -0.00008 0.00000 0.00066 0.00064 1.93209 A32 1.86862 -0.00092 0.00000 -0.00688 -0.00686 1.86176 A33 1.95961 0.00132 0.00000 0.00551 0.00547 1.96508 A34 1.86327 0.00023 0.00000 0.00047 0.00047 1.86374 A35 1.93581 -0.00049 0.00000 0.00254 0.00255 1.93836 A36 1.90101 -0.00013 0.00000 -0.00300 -0.00300 1.89801 A37 1.96728 -0.00172 0.00000 -0.00536 -0.00531 1.96196 A38 1.92881 0.00082 0.00000 0.00129 0.00128 1.93009 A39 1.86549 0.00106 0.00000 0.00152 0.00151 1.86701 A40 1.93655 0.00035 0.00000 0.00156 0.00155 1.93809 A41 1.89646 0.00024 0.00000 0.00313 0.00311 1.89957 A42 1.86466 -0.00068 0.00000 -0.00193 -0.00193 1.86273 A43 2.28857 0.00064 0.00000 0.00255 0.00251 2.29108 A44 1.85203 -0.00002 0.00000 0.00059 0.00052 1.85255 A45 2.14201 -0.00059 0.00000 -0.00256 -0.00260 2.13941 A46 2.29829 -0.00094 0.00000 -0.00836 -0.00836 2.28993 A47 1.85681 -0.00154 0.00000 -0.00535 -0.00534 1.85147 A48 2.12802 0.00248 0.00000 0.01373 0.01372 2.14174 A49 1.92920 0.00180 0.00000 0.00600 0.00598 1.93518 D1 0.01209 -0.00038 0.00000 -0.01165 -0.01163 0.00046 D2 2.90937 -0.00050 0.00000 -0.02225 -0.02230 2.88707 D3 -2.89027 -0.00011 0.00000 0.00125 0.00127 -2.88899 D4 0.00701 -0.00023 0.00000 -0.00935 -0.00940 -0.00239 D5 -1.76411 0.00067 0.00000 0.01316 0.01315 -1.75096 D6 0.06393 0.00001 0.00000 0.00138 0.00130 0.06523 D7 2.78327 -0.00035 0.00000 0.00954 0.00959 2.79286 D8 1.13799 0.00031 0.00000 -0.00063 -0.00070 1.13729 D9 2.96603 -0.00035 0.00000 -0.01240 -0.01254 2.95348 D10 -0.59781 -0.00071 0.00000 -0.00424 -0.00426 -0.60207 D11 -1.12479 -0.00051 0.00000 -0.00296 -0.00292 -1.12771 D12 -2.94566 0.00013 0.00000 -0.00519 -0.00502 -2.95068 D13 0.59058 -0.00008 0.00000 0.00853 0.00852 0.59910 D14 1.77068 -0.00058 0.00000 -0.01312 -0.01313 1.75755 D15 -0.05019 0.00005 0.00000 -0.01535 -0.01523 -0.06542 D16 -2.79713 -0.00016 0.00000 -0.00164 -0.00169 -2.79883 D17 0.04879 -0.00013 0.00000 -0.02586 -0.02582 0.02297 D18 -1.74737 -0.00020 0.00000 -0.02891 -0.02888 -1.77624 D19 2.76716 -0.00054 0.00000 -0.02691 -0.02685 2.74031 D20 1.83518 -0.00052 0.00000 -0.01923 -0.01927 1.81590 D21 0.03902 -0.00059 0.00000 -0.02228 -0.02233 0.01669 D22 -1.72964 -0.00093 0.00000 -0.02028 -0.02030 -1.74994 D23 -2.70323 0.00009 0.00000 -0.00637 -0.00639 -2.70962 D24 1.78380 0.00002 0.00000 -0.00942 -0.00945 1.77435 D25 0.01514 -0.00032 0.00000 -0.00742 -0.00742 0.00772 D26 -3.08224 -0.00045 0.00000 0.00815 0.00814 -3.07411 D27 -0.95808 -0.00068 0.00000 -0.00042 -0.00046 -0.95854 D28 1.07346 0.00132 0.00000 0.02265 0.02264 1.09609 D29 0.95213 -0.00023 0.00000 0.01370 0.01369 0.96582 D30 3.07630 -0.00046 0.00000 0.00513 0.00509 3.08139 D31 -1.17536 0.00155 0.00000 0.02820 0.02819 -1.14716 D32 -0.97397 -0.00078 0.00000 0.00852 0.00853 -0.96544 D33 1.15019 -0.00101 0.00000 -0.00006 -0.00007 1.15013 D34 -3.10146 0.00099 0.00000 0.02301 0.02303 -3.07843 D35 0.28641 0.00015 0.00000 0.01851 0.01855 0.30496 D36 -2.86716 0.00050 0.00000 0.02037 0.02042 -2.84675 D37 3.06781 0.00000 0.00000 -0.00158 -0.00155 3.06626 D38 -0.08577 0.00035 0.00000 0.00028 0.00032 -0.08545 D39 -1.30003 -0.00058 0.00000 0.00204 0.00199 -1.29804 D40 1.82958 -0.00023 0.00000 0.00390 0.00386 1.83344 D41 -1.01463 0.00016 0.00000 0.01667 0.01667 -0.99796 D42 -3.11615 -0.00016 0.00000 0.00439 0.00436 -3.11179 D43 1.09534 0.00129 0.00000 0.02061 0.02058 1.11593 D44 3.02931 -0.00050 0.00000 0.00715 0.00717 3.03648 D45 0.92779 -0.00082 0.00000 -0.00512 -0.00514 0.92265 D46 -1.14390 0.00063 0.00000 0.01109 0.01108 -1.13282 D47 0.92081 -0.00032 0.00000 0.01269 0.01270 0.93351 D48 -1.18071 -0.00064 0.00000 0.00042 0.00039 -1.18032 D49 3.03078 0.00081 0.00000 0.01663 0.01661 3.04740 D50 -3.11723 0.00114 0.00000 0.03043 0.03041 -3.08683 D51 0.06089 0.00026 0.00000 0.01205 0.01203 0.07292 D52 -0.37053 0.00101 0.00000 0.03361 0.03361 -0.33693 D53 2.80758 0.00012 0.00000 0.01523 0.01523 2.82282 D54 1.23942 0.00061 0.00000 0.02930 0.02936 1.26878 D55 -1.86565 -0.00027 0.00000 0.01093 0.01098 -1.85466 D56 2.73889 0.00044 0.00000 0.01598 0.01600 2.75489 D57 -1.52001 0.00015 0.00000 0.01297 0.01300 -1.50701 D58 0.56550 0.00018 0.00000 0.00808 0.00807 0.57357 D59 0.96858 0.00019 0.00000 0.01614 0.01616 0.98474 D60 2.99286 -0.00010 0.00000 0.01313 0.01316 3.00602 D61 -1.20481 -0.00008 0.00000 0.00824 0.00823 -1.19658 D62 -0.82150 0.00056 0.00000 0.03112 0.03105 -0.79045 D63 1.20278 0.00027 0.00000 0.02811 0.02805 1.23083 D64 -2.99490 0.00029 0.00000 0.02321 0.02313 -2.97177 D65 -0.55442 0.00001 0.00000 -0.00198 -0.00194 -0.55635 D66 -2.73246 0.00020 0.00000 -0.00102 -0.00100 -2.73345 D67 1.52794 -0.00002 0.00000 -0.00026 -0.00023 1.52771 D68 1.21388 -0.00049 0.00000 -0.00121 -0.00136 1.21252 D69 -0.96416 -0.00029 0.00000 -0.00026 -0.00042 -0.96458 D70 -2.98694 -0.00052 0.00000 0.00051 0.00035 -2.98659 D71 2.96690 0.00015 0.00000 0.01675 0.01690 2.98381 D72 0.78886 0.00035 0.00000 0.01771 0.01784 0.80671 D73 -1.23392 0.00012 0.00000 0.01847 0.01861 -1.21531 D74 -0.01098 0.00071 0.00000 0.00012 0.00012 -0.01086 D75 2.16283 0.00076 0.00000 -0.00101 -0.00100 2.16183 D76 -2.07528 0.00028 0.00000 -0.00057 -0.00056 -2.07584 D77 -2.18196 0.00021 0.00000 -0.00677 -0.00679 -2.18875 D78 -0.00816 0.00026 0.00000 -0.00790 -0.00790 -0.01606 D79 2.03692 -0.00022 0.00000 -0.00746 -0.00747 2.02945 D80 2.05551 0.00029 0.00000 -0.00701 -0.00702 2.04848 D81 -2.05387 0.00034 0.00000 -0.00814 -0.00814 -2.06201 D82 -0.00879 -0.00014 0.00000 -0.00770 -0.00770 -0.01650 D83 -0.11775 -0.00023 0.00000 -0.01283 -0.01285 -0.13061 D84 3.05655 -0.00105 0.00000 -0.02941 -0.02937 3.02717 D85 0.12710 -0.00006 0.00000 0.00804 0.00803 0.13514 D86 -3.02504 0.00022 0.00000 0.00951 0.00953 -3.01550 Item Value Threshold Converged? Maximum Force 0.010532 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.064183 0.001800 NO RMS Displacement 0.016933 0.001200 NO Predicted change in Energy=-7.054856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810194 0.783526 1.647176 2 1 0 -1.286654 0.986460 2.560558 3 6 0 -3.206484 0.756265 1.645910 4 1 0 -3.737950 0.939181 2.558989 5 6 0 -3.228144 2.844083 -0.187776 6 1 0 -3.850411 2.760337 -1.047702 7 6 0 -1.857160 2.869052 -0.167926 8 1 0 -1.204251 2.828221 -1.008785 9 6 0 -1.148062 0.849399 0.449063 10 1 0 -0.092222 1.045816 0.444509 11 6 0 -3.870293 0.799100 0.447013 12 1 0 -4.932715 0.956744 0.442610 13 6 0 -1.714580 0.147098 -0.771477 14 1 0 -1.327462 0.587920 -1.680351 15 1 0 -1.351087 -0.874690 -0.739327 16 6 0 -3.273745 0.124371 -0.779654 17 1 0 -3.663872 0.568370 -1.685356 18 1 0 -3.609134 -0.907429 -0.768122 19 6 0 -1.427410 3.536014 1.085608 20 6 0 -3.721937 3.501841 1.043573 21 8 0 -0.344104 3.818789 1.494112 22 8 0 -4.827172 3.761813 1.405499 23 8 0 -2.591127 3.793950 1.805543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072168 0.000000 3 C 1.396557 2.139000 0.000000 4 H 2.138195 2.451753 1.072206 0.000000 5 C 3.102181 3.843630 2.778823 3.381312 0.000000 6 H 3.915691 4.768546 3.418551 4.041964 1.064754 7 C 2.765180 3.363667 3.094276 3.833776 1.371356 8 H 3.406182 4.017348 3.917824 4.766248 2.184136 9 C 1.370486 2.120473 2.382901 3.341761 2.951452 10 H 2.113441 2.430608 3.350497 4.215890 3.669817 11 C 2.384249 3.343257 1.371069 2.120749 2.235457 12 H 3.351287 4.216675 2.113764 2.430397 2.620114 13 C 2.502812 3.462674 2.905275 3.976610 3.147271 14 H 3.368045 4.259790 3.824014 4.889360 3.306153 15 H 2.942084 3.789100 3.433930 4.457144 4.202003 16 C 2.909634 3.981049 2.507424 3.467843 2.783745 17 H 3.819449 4.884031 3.367766 4.261156 2.758890 18 H 3.453864 4.478933 2.959317 3.807391 3.815206 19 C 2.835149 2.948816 3.347543 3.775313 2.311476 20 C 3.377623 3.815625 2.857742 2.977242 1.480776 21 O 3.374266 3.169826 4.194677 4.576495 3.478001 22 O 4.246264 4.644568 3.423119 3.237931 2.436728 23 O 3.114095 3.186486 3.103494 3.167427 2.298120 6 7 8 9 10 6 H 0.000000 7 C 2.181484 0.000000 8 H 2.647316 1.065364 0.000000 9 C 3.632448 2.227666 2.458499 0.000000 10 H 4.392068 2.610416 2.554533 1.073964 0.000000 11 C 2.465972 2.952212 3.653007 2.722696 3.786119 12 H 2.577860 3.672699 4.417060 3.786180 4.841313 13 C 3.386309 2.791709 2.739557 1.517857 2.217738 14 H 3.388940 2.787754 2.342035 2.152896 2.500103 15 H 4.422119 3.820762 3.715605 2.103800 2.583516 16 C 2.711588 3.148682 3.412640 2.560066 3.531250 17 H 2.290441 3.295443 3.407992 3.311197 4.185805 18 H 3.686311 4.206122 4.449321 3.259579 4.201703 19 C 3.320184 1.483533 2.221994 2.775091 2.897382 20 C 2.222558 2.312044 3.317330 3.743491 4.423321 21 O 4.458175 2.440022 2.825875 3.248962 2.975650 22 O 2.824042 3.477594 4.452630 4.788817 5.542553 23 O 3.285599 2.299722 3.282757 3.548641 3.955904 11 12 13 14 15 11 C 0.000000 12 H 1.074063 0.000000 13 C 2.560649 3.533543 0.000000 14 H 3.322088 4.200101 1.081775 0.000000 15 H 3.248904 4.192753 1.084994 1.739343 0.000000 16 C 1.521789 2.222375 1.559352 2.194118 2.167110 17 H 2.154727 2.507795 2.193715 2.336498 2.885545 18 H 2.111160 2.587059 2.168264 2.876502 2.258468 19 C 3.723732 4.399232 3.875047 4.043734 4.773943 20 C 2.771768 2.881780 4.310242 4.652334 5.287125 21 O 4.759091 5.509293 4.526855 4.634946 5.294433 22 O 3.257603 2.967610 5.243436 5.643052 6.179046 23 O 3.528596 3.923055 4.550703 4.901727 5.459877 16 17 18 19 20 16 C 0.000000 17 H 1.081495 0.000000 18 H 1.085002 1.738476 0.000000 19 C 4.304354 4.635399 5.285870 0.000000 20 C 3.864238 4.006953 4.768293 2.295167 0.000000 21 O 5.234648 5.629841 6.173756 1.191801 3.422456 22 O 4.518740 4.593989 5.292454 3.422235 1.191687 23 O 4.540376 4.872527 5.455552 1.392506 1.394510 21 22 23 21 O 0.000000 22 O 4.484305 0.000000 23 O 2.268638 2.271776 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821985 -0.723780 -1.417372 2 1 0 0.279270 -1.273324 -2.161015 3 6 0 0.806143 0.672402 -1.445563 4 1 0 0.250664 1.177755 -2.210866 5 6 0 -0.350366 0.692857 1.081080 6 1 0 0.058865 1.337218 1.823395 7 6 0 -0.340770 -0.678429 1.091047 8 1 0 0.059173 -1.309963 1.850132 9 6 0 1.270758 -1.358278 -0.288547 10 1 0 1.124599 -2.417705 -0.190313 11 6 0 1.237103 1.363671 -0.342725 12 1 0 1.063709 2.422237 -0.288093 13 6 0 2.393233 -0.747621 0.530621 14 1 0 2.373683 -1.122287 1.545254 15 1 0 3.323036 -1.089603 0.088210 16 6 0 2.371268 0.811419 0.508467 17 1 0 2.324575 1.213449 1.511374 18 1 0 3.297989 1.168665 0.071666 19 6 0 -1.448518 -1.152416 0.225540 20 6 0 -1.467925 1.142662 0.220016 21 8 0 -1.841349 -2.251061 -0.017466 22 8 0 -1.885552 2.233026 -0.018338 23 8 0 -2.012227 -0.012136 -0.341087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364141 0.8944860 0.6715274 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3971307594 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003697 -0.000396 -0.000117 Ang= -0.43 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610291435 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710911 -0.000173925 0.000410428 2 1 -0.000050833 -0.000112000 0.000079715 3 6 -0.000012735 0.000367085 -0.000197206 4 1 -0.000023505 -0.000232414 0.000091313 5 6 0.001849391 -0.000409298 0.000029562 6 1 -0.000535621 0.000379561 0.000179895 7 6 -0.000786194 0.000779687 0.000536349 8 1 0.000026393 -0.000508386 0.000075481 9 6 -0.000244795 0.000108803 -0.000234424 10 1 0.000001344 0.000084296 0.000004383 11 6 0.001412958 -0.001148717 -0.001080455 12 1 0.000116152 0.000109333 -0.000302378 13 6 0.000401009 0.000152152 0.000084288 14 1 0.000017555 0.000175427 0.000080410 15 1 0.000060746 -0.000003952 -0.000194951 16 6 -0.001109434 0.000989534 0.001425638 17 1 -0.000127265 0.000009154 -0.000032435 18 1 -0.000008276 0.000119439 0.000298792 19 6 0.000205699 -0.000985430 -0.001266057 20 6 0.000301858 -0.000591883 -0.001463746 21 8 -0.000264098 0.000620954 -0.000228431 22 8 0.000394972 0.000380063 0.000695905 23 8 -0.000914412 -0.000109482 0.001007922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849391 RMS 0.000596089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002096793 RMS 0.000289473 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 23 26 27 31 33 34 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09721 -0.00348 0.00405 0.00856 0.01154 Eigenvalues --- 0.01405 0.01830 0.01855 0.01916 0.02515 Eigenvalues --- 0.02610 0.02949 0.03231 0.03907 0.04120 Eigenvalues --- 0.04163 0.04429 0.04684 0.04803 0.05074 Eigenvalues --- 0.05570 0.05686 0.05932 0.06210 0.06909 Eigenvalues --- 0.07015 0.08130 0.08397 0.09170 0.09984 Eigenvalues --- 0.11639 0.12741 0.13250 0.13340 0.15595 Eigenvalues --- 0.16001 0.18419 0.20412 0.22255 0.25301 Eigenvalues --- 0.26148 0.27238 0.28371 0.29573 0.31222 Eigenvalues --- 0.33213 0.37783 0.38004 0.39615 0.39799 Eigenvalues --- 0.39935 0.40148 0.40418 0.40517 0.40685 Eigenvalues --- 0.40844 0.40995 0.42560 0.45525 0.59262 Eigenvalues --- 0.62022 0.72753 0.85491 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D19 D35 1 0.60870 0.54521 -0.16104 0.14377 -0.13874 D36 D23 D16 R2 R5 1 -0.11803 -0.11689 -0.10785 0.10536 -0.09972 RFO step: Lambda0=7.436651700D-07 Lambda=-3.51649890D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07504750 RMS(Int)= 0.00248774 Iteration 2 RMS(Cart)= 0.00339854 RMS(Int)= 0.00065488 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00065487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02610 0.00002 0.00000 0.00044 0.00044 2.02654 R2 2.63911 -0.00048 0.00000 0.00512 0.00511 2.64422 R3 2.58984 0.00048 0.00000 -0.00309 -0.00330 2.58655 R4 2.02618 0.00005 0.00000 0.00051 0.00051 2.02668 R5 2.59095 -0.00026 0.00000 -0.00388 -0.00368 2.58727 R6 2.01209 0.00014 0.00000 0.00303 0.00303 2.01513 R7 2.59149 -0.00106 0.00000 -0.02049 -0.02126 2.57022 R8 4.22440 -0.00011 0.00000 -0.06174 -0.06197 4.16243 R9 2.79826 -0.00038 0.00000 0.00814 0.00801 2.80627 R10 2.01325 -0.00002 0.00000 -0.00201 -0.00201 2.01123 R11 4.20968 -0.00023 0.00000 0.11683 0.11660 4.32628 R12 2.80347 -0.00093 0.00000 -0.03061 -0.03051 2.77296 R13 2.02950 0.00002 0.00000 -0.00080 -0.00080 2.02869 R14 2.86833 -0.00040 0.00000 -0.00476 -0.00415 2.86418 R15 2.02968 -0.00010 0.00000 0.00003 0.00003 2.02972 R16 2.87576 -0.00210 0.00000 -0.02895 -0.02896 2.84680 R17 2.04426 0.00001 0.00000 -0.00080 -0.00080 2.04346 R18 2.05034 0.00002 0.00000 0.00082 0.00082 2.05116 R19 2.94675 0.00020 0.00000 0.00707 0.00782 2.95457 R20 2.04373 0.00008 0.00000 0.00133 0.00133 2.04506 R21 2.05036 -0.00011 0.00000 -0.00111 -0.00111 2.04925 R22 2.25218 -0.00017 0.00000 0.00264 0.00264 2.25482 R23 2.63145 0.00033 0.00000 0.01291 0.01300 2.64446 R24 2.25196 -0.00007 0.00000 -0.00203 -0.00203 2.24993 R25 2.63524 -0.00055 0.00000 -0.00484 -0.00484 2.63040 A1 2.08596 0.00002 0.00000 -0.00330 -0.00307 2.08289 A2 2.09410 0.00020 0.00000 0.01070 0.01103 2.10513 A3 2.07509 -0.00023 0.00000 -0.00634 -0.00698 2.06811 A4 2.08458 -0.00005 0.00000 -0.00069 -0.00065 2.08394 A5 2.07630 -0.00001 0.00000 0.00017 -0.00012 2.07617 A6 2.09363 0.00008 0.00000 -0.00263 -0.00253 2.09110 A7 2.21103 0.00023 0.00000 0.01039 0.00884 2.21988 A8 1.56030 -0.00009 0.00000 0.02190 0.02332 1.58363 A9 2.10789 -0.00025 0.00000 -0.02819 -0.02914 2.07875 A10 1.87520 0.00012 0.00000 0.00587 0.00380 1.87900 A11 1.88941 0.00000 0.00000 -0.00864 -0.00828 1.88113 A12 1.64529 -0.00005 0.00000 0.03384 0.03458 1.67987 A13 2.21500 -0.00001 0.00000 0.01482 0.01423 2.22923 A14 1.88150 -0.00006 0.00000 -0.00669 -0.00856 1.87294 A15 1.88601 0.00011 0.00000 0.01343 0.01347 1.89948 A16 1.55957 0.00002 0.00000 -0.00910 -0.00852 1.55105 A17 2.10204 -0.00009 0.00000 -0.00691 -0.00784 2.09420 A18 1.65225 0.00002 0.00000 -0.03894 -0.03749 1.61476 A19 1.70310 0.00036 0.00000 0.00086 0.00069 1.70379 A20 2.08000 0.00005 0.00000 0.02043 0.02037 2.10037 A21 2.09488 -0.00004 0.00000 -0.00504 -0.00587 2.08901 A22 1.71728 -0.00002 0.00000 -0.02199 -0.02154 1.69574 A23 1.64884 -0.00040 0.00000 -0.01940 -0.01994 1.62890 A24 2.03549 0.00001 0.00000 0.00052 0.00063 2.03612 A25 1.70905 0.00027 0.00000 0.01530 0.01570 1.72474 A26 2.07954 -0.00012 0.00000 -0.01084 -0.01109 2.06844 A27 2.09579 0.00038 0.00000 0.02005 0.01942 2.11520 A28 1.72006 0.00001 0.00000 0.00390 0.00445 1.72451 A29 1.63494 -0.00034 0.00000 -0.00651 -0.00788 1.62706 A30 2.03703 -0.00024 0.00000 -0.01422 -0.01328 2.02375 A31 1.93209 -0.00001 0.00000 -0.00036 0.00024 1.93233 A32 1.86176 0.00015 0.00000 -0.00082 -0.00043 1.86132 A33 1.96508 -0.00028 0.00000 -0.00113 -0.00286 1.96222 A34 1.86374 -0.00006 0.00000 0.00221 0.00198 1.86572 A35 1.93836 0.00016 0.00000 0.00929 0.00984 1.94821 A36 1.89801 0.00004 0.00000 -0.00971 -0.00927 1.88874 A37 1.96196 0.00021 0.00000 -0.00187 -0.00424 1.95773 A38 1.93009 -0.00012 0.00000 0.00148 0.00221 1.93230 A39 1.86701 -0.00020 0.00000 -0.00075 -0.00004 1.86697 A40 1.93809 -0.00001 0.00000 0.00287 0.00355 1.94165 A41 1.89957 0.00002 0.00000 -0.00277 -0.00207 1.89750 A42 1.86273 0.00008 0.00000 0.00093 0.00057 1.86331 A43 2.29108 0.00006 0.00000 0.00848 0.00803 2.29911 A44 1.85255 0.00024 0.00000 0.00380 0.00351 1.85606 A45 2.13941 -0.00030 0.00000 -0.01147 -0.01188 2.12753 A46 2.28993 0.00085 0.00000 0.01366 0.01375 2.30368 A47 1.85147 0.00029 0.00000 0.00530 0.00492 1.85639 A48 2.14174 -0.00114 0.00000 -0.01914 -0.01907 2.12267 A49 1.93518 -0.00067 0.00000 -0.01441 -0.01419 1.92099 D1 0.00046 0.00000 0.00000 -0.02830 -0.02835 -0.02789 D2 2.88707 0.00009 0.00000 -0.04242 -0.04271 2.84436 D3 -2.88899 0.00001 0.00000 -0.03456 -0.03431 -2.92331 D4 -0.00239 0.00010 0.00000 -0.04867 -0.04867 -0.05106 D5 -1.75096 -0.00019 0.00000 -0.01304 -0.01349 -1.76446 D6 0.06523 0.00002 0.00000 -0.03277 -0.03298 0.03225 D7 2.79286 0.00008 0.00000 0.01047 0.01084 2.80370 D8 1.13729 -0.00022 0.00000 -0.00884 -0.00957 1.12772 D9 2.95348 -0.00001 0.00000 -0.02856 -0.02906 2.92443 D10 -0.60207 0.00005 0.00000 0.01467 0.01476 -0.58731 D11 -1.12771 0.00017 0.00000 -0.00370 -0.00281 -1.13052 D12 -2.95068 0.00003 0.00000 -0.01455 -0.01431 -2.96499 D13 0.59910 0.00003 0.00000 0.00258 0.00234 0.60144 D14 1.75755 0.00024 0.00000 -0.01760 -0.01695 1.74060 D15 -0.06542 0.00010 0.00000 -0.02845 -0.02845 -0.09387 D16 -2.79883 0.00010 0.00000 -0.01132 -0.01179 -2.81062 D17 0.02297 -0.00019 0.00000 -0.14303 -0.14359 -0.12061 D18 -1.77624 -0.00015 0.00000 -0.13258 -0.13183 -1.90807 D19 2.74031 -0.00019 0.00000 -0.09147 -0.09156 2.64875 D20 1.81590 -0.00009 0.00000 -0.10369 -0.10430 1.71160 D21 0.01669 -0.00006 0.00000 -0.09324 -0.09254 -0.07585 D22 -1.74994 -0.00009 0.00000 -0.05214 -0.05227 -1.80222 D23 -2.70962 -0.00009 0.00000 -0.06677 -0.06723 -2.77685 D24 1.77435 -0.00006 0.00000 -0.05631 -0.05547 1.71888 D25 0.00772 -0.00009 0.00000 -0.01521 -0.01520 -0.00749 D26 -3.07411 0.00033 0.00000 0.10339 0.10316 -2.97095 D27 -0.95854 0.00029 0.00000 0.09706 0.09693 -0.86161 D28 1.09609 -0.00003 0.00000 0.08178 0.08241 1.17850 D29 0.96582 0.00009 0.00000 0.08223 0.08310 1.04892 D30 3.08139 0.00004 0.00000 0.07589 0.07686 -3.12493 D31 -1.14716 -0.00027 0.00000 0.06062 0.06234 -1.08482 D32 -0.96544 0.00008 0.00000 0.07797 0.07823 -0.88721 D33 1.15013 0.00003 0.00000 0.07163 0.07200 1.22212 D34 -3.07843 -0.00028 0.00000 0.05636 0.05748 -3.02095 D35 0.30496 -0.00007 0.00000 0.09131 0.09077 0.39572 D36 -2.84675 -0.00009 0.00000 0.06977 0.06853 -2.77821 D37 3.06626 -0.00003 0.00000 0.03078 0.03171 3.09796 D38 -0.08545 -0.00005 0.00000 0.00924 0.00947 -0.07597 D39 -1.29804 0.00008 0.00000 0.04815 0.04716 -1.25088 D40 1.83344 0.00006 0.00000 0.02660 0.02493 1.85837 D41 -0.99796 0.00014 0.00000 0.08255 0.08194 -0.91602 D42 -3.11179 0.00000 0.00000 0.06646 0.06581 -3.04598 D43 1.11593 0.00007 0.00000 0.07361 0.07214 1.18807 D44 3.03648 0.00016 0.00000 0.07187 0.07204 3.10852 D45 0.92265 0.00002 0.00000 0.05578 0.05591 0.97856 D46 -1.13282 0.00009 0.00000 0.06293 0.06224 -1.07058 D47 0.93351 0.00024 0.00000 0.08097 0.08114 1.01465 D48 -1.18032 0.00011 0.00000 0.06488 0.06501 -1.11531 D49 3.04740 0.00018 0.00000 0.07203 0.07134 3.11873 D50 -3.08683 0.00029 0.00000 0.06701 0.06688 -3.01995 D51 0.07292 0.00018 0.00000 0.01516 0.01492 0.08783 D52 -0.33693 0.00030 0.00000 0.12043 0.12001 -0.21691 D53 2.82282 0.00020 0.00000 0.06858 0.06805 2.89087 D54 1.26878 0.00032 0.00000 0.08612 0.08767 1.35645 D55 -1.85466 0.00022 0.00000 0.03428 0.03571 -1.81896 D56 2.75489 -0.00003 0.00000 0.08645 0.08615 2.84105 D57 -1.50701 -0.00001 0.00000 0.08843 0.08838 -1.41863 D58 0.57357 -0.00003 0.00000 0.07533 0.07513 0.64870 D59 0.98474 -0.00019 0.00000 0.09818 0.09835 1.08309 D60 3.00602 -0.00018 0.00000 0.10016 0.10057 3.10660 D61 -1.19658 -0.00019 0.00000 0.08706 0.08733 -1.10926 D62 -0.79045 0.00004 0.00000 0.13326 0.13304 -0.65741 D63 1.23083 0.00005 0.00000 0.13523 0.13526 1.36610 D64 -2.97177 0.00004 0.00000 0.12213 0.12202 -2.84976 D65 -0.55635 -0.00007 0.00000 0.08473 0.08478 -0.47158 D66 -2.73345 -0.00013 0.00000 0.08122 0.08158 -2.65187 D67 1.52771 -0.00005 0.00000 0.07976 0.07977 1.60748 D68 1.21252 0.00011 0.00000 0.10234 0.10199 1.31451 D69 -0.96458 0.00006 0.00000 0.09883 0.09880 -0.86578 D70 -2.98659 0.00013 0.00000 0.09737 0.09698 -2.88961 D71 2.98381 -0.00009 0.00000 0.10094 0.10079 3.08459 D72 0.80671 -0.00015 0.00000 0.09743 0.09759 0.90430 D73 -1.21531 -0.00007 0.00000 0.09597 0.09578 -1.11953 D74 -0.01086 -0.00003 0.00000 -0.11397 -0.11381 -0.12468 D75 2.16183 -0.00004 0.00000 -0.11122 -0.11137 2.05046 D76 -2.07584 0.00007 0.00000 -0.11009 -0.10987 -2.18571 D77 -2.18875 0.00007 0.00000 -0.11982 -0.11960 -2.30836 D78 -0.01606 0.00006 0.00000 -0.11708 -0.11716 -0.13323 D79 2.02945 0.00017 0.00000 -0.11595 -0.11566 1.91380 D80 2.04848 0.00001 0.00000 -0.12200 -0.12203 1.92646 D81 -2.06201 0.00001 0.00000 -0.11926 -0.11959 -2.18160 D82 -0.01650 0.00012 0.00000 -0.11813 -0.11808 -0.13458 D83 -0.13061 -0.00016 0.00000 -0.00814 -0.00755 -0.13816 D84 3.02717 -0.00026 0.00000 -0.05462 -0.05346 2.97371 D85 0.13514 0.00010 0.00000 -0.00098 -0.00153 0.13360 D86 -3.01550 0.00009 0.00000 -0.02002 -0.02072 -3.03622 Item Value Threshold Converged? Maximum Force 0.002097 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.344585 0.001800 NO RMS Displacement 0.075113 0.001200 NO Predicted change in Energy=-1.315692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.833388 0.779132 1.675516 2 1 0 -1.346203 1.004132 2.603993 3 6 0 -3.230852 0.724776 1.630032 4 1 0 -3.793458 0.883321 2.529220 5 6 0 -3.269370 2.834233 -0.158757 6 1 0 -3.944649 2.811901 -0.983755 7 6 0 -1.910779 2.873757 -0.209224 8 1 0 -1.288244 2.787894 -1.068182 9 6 0 -1.143312 0.834992 0.494785 10 1 0 -0.097303 1.076481 0.488876 11 6 0 -3.857541 0.790433 0.414529 12 1 0 -4.924247 0.914323 0.393669 13 6 0 -1.681432 0.112658 -0.724182 14 1 0 -1.213971 0.483622 -1.625951 15 1 0 -1.389914 -0.927966 -0.622827 16 6 0 -3.240946 0.176715 -0.815344 17 1 0 -3.560513 0.701447 -1.706237 18 1 0 -3.626860 -0.833788 -0.892250 19 6 0 -1.411550 3.549527 0.993827 20 6 0 -3.695345 3.485771 1.105880 21 8 0 -0.315722 3.898527 1.311765 22 8 0 -4.771561 3.717922 1.559113 23 8 0 -2.529010 3.796421 1.799189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072401 0.000000 3 C 1.399261 2.139753 0.000000 4 H 2.140453 2.451375 1.072474 0.000000 5 C 3.106452 3.831531 2.766055 3.362432 0.000000 6 H 3.957435 4.784546 3.420158 4.010396 1.066359 7 C 2.818810 3.424680 3.121471 3.873680 1.360103 8 H 3.443862 4.082896 3.912869 4.779623 2.180381 9 C 1.368741 2.125684 2.378815 3.341338 2.990687 10 H 2.123799 2.457378 3.353366 4.226331 3.683901 11 C 2.384830 3.338598 1.369123 2.117701 2.202662 12 H 3.348853 4.206660 2.105257 2.416655 2.594195 13 C 2.495161 3.461770 2.884045 3.954643 3.201285 14 H 3.372045 4.263900 3.837628 4.907031 3.450028 15 H 2.897108 3.761287 3.346040 4.358117 4.231059 16 C 2.923784 3.995815 2.506061 3.462756 2.737575 17 H 3.798059 4.855190 3.352598 4.245756 2.651082 18 H 3.522993 4.561038 2.991296 3.831799 3.757684 19 C 2.884048 3.012631 3.419626 3.890961 2.300345 20 C 3.334256 3.731132 2.848436 2.967874 1.485012 21 O 3.488015 3.333057 4.321109 4.761126 3.466871 22 O 4.157270 4.493273 3.367155 3.151628 2.447153 23 O 3.098905 3.137454 3.155345 3.258516 2.303799 6 7 8 9 10 6 H 0.000000 7 C 2.177235 0.000000 8 H 2.657854 1.064299 0.000000 9 C 3.733864 2.289366 2.505533 0.000000 10 H 4.470167 2.646930 2.602250 1.073539 0.000000 11 C 2.459495 2.918764 3.576250 2.715781 3.771835 12 H 2.541203 3.644702 4.343707 3.783119 4.830605 13 C 3.532059 2.818058 2.725769 1.515658 2.215836 14 H 3.645531 2.864507 2.371980 2.150807 2.463924 15 H 4.543516 3.859464 3.743833 2.101877 2.631451 16 C 2.732721 3.067697 3.270355 2.559264 3.520378 17 H 2.263527 3.111528 3.150172 3.271880 4.117402 18 H 3.660657 4.142143 4.314702 3.297985 4.244338 19 C 3.297197 1.467387 2.201629 2.773030 2.845729 20 C 2.209712 2.299725 3.317787 3.730006 4.373931 21 O 4.429366 2.430590 2.800617 3.276829 2.947676 22 O 2.823267 3.467521 4.461068 4.754815 5.474605 23 O 3.273850 2.295047 3.283054 3.520184 3.876621 11 12 13 14 15 11 C 0.000000 12 H 1.074079 0.000000 13 C 2.547840 3.522514 0.000000 14 H 3.353527 4.246235 1.081351 0.000000 15 H 3.180909 4.113247 1.085428 1.740630 0.000000 16 C 1.506462 2.199837 1.563488 2.204518 2.164186 17 H 2.143313 2.512905 2.200466 2.357998 2.922373 18 H 2.097375 2.528378 2.169953 2.845332 2.255080 19 C 3.732433 4.432102 3.851812 4.037579 4.760460 20 C 2.787314 2.937651 4.333920 4.757417 5.271102 21 O 4.796849 5.566586 4.510327 4.593322 5.309573 22 O 3.273484 3.040023 5.268800 5.767302 6.146598 23 O 3.566264 4.002391 4.544876 4.943233 5.429874 16 17 18 19 20 16 C 0.000000 17 H 1.082200 0.000000 18 H 1.084417 1.738943 0.000000 19 C 4.242128 4.474366 5.261020 0.000000 20 C 3.853237 3.959627 4.759812 2.287431 0.000000 21 O 5.189741 5.464278 6.181919 1.193200 3.410954 22 O 4.530009 4.607415 5.295053 3.411389 1.190611 23 O 4.521605 4.788620 5.466988 1.399386 1.391948 21 22 23 21 O 0.000000 22 O 4.466352 0.000000 23 O 2.268623 2.256730 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820006 -0.604470 -1.482362 2 1 0 0.252477 -1.063845 -2.267810 3 6 0 0.859440 0.791250 -1.391020 4 1 0 0.343061 1.381544 -2.122529 5 6 0 -0.358924 0.678031 1.089672 6 1 0 -0.022331 1.321283 1.870732 7 6 0 -0.347188 -0.682001 1.082270 8 1 0 0.087728 -1.333424 1.802844 9 6 0 1.255121 -1.341312 -0.414097 10 1 0 1.057582 -2.395417 -0.365855 11 6 0 1.272568 1.367451 -0.219775 12 1 0 1.145584 2.426888 -0.096836 13 6 0 2.393499 -0.822838 0.441765 14 1 0 2.423765 -1.338955 1.391516 15 1 0 3.312472 -1.069272 -0.080646 16 6 0 2.339384 0.728285 0.630401 17 1 0 2.208312 0.992408 1.671658 18 1 0 3.288199 1.150192 0.317823 19 6 0 -1.437329 -1.160435 0.224412 20 6 0 -1.470400 1.126729 0.213002 21 8 0 -1.861876 -2.255978 0.016397 22 8 0 -1.886379 2.209743 -0.054573 23 8 0 -2.008483 -0.023209 -0.357638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2376580 0.8912398 0.6731195 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5914242960 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.019309 0.003266 0.002309 Ang= -2.26 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609202520 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002109095 0.001713983 -0.002861769 2 1 0.000397712 -0.000212437 -0.000437984 3 6 0.000535725 0.001399227 0.000631326 4 1 0.000024083 -0.000200252 -0.000241898 5 6 -0.007997195 0.007006678 0.000598690 6 1 0.000713751 -0.004035136 0.000078612 7 6 0.007185805 -0.002550742 -0.004166124 8 1 -0.000868735 -0.000071013 -0.001135950 9 6 -0.000536079 0.000040846 0.001234658 10 1 0.000224003 -0.000940866 0.001920385 11 6 -0.006794479 -0.000819504 0.004130238 12 1 -0.000385255 0.001118857 -0.000136943 13 6 -0.002015462 -0.001145589 0.000070984 14 1 -0.001146255 0.000371705 -0.000433856 15 1 0.000910834 0.000345099 -0.000173148 16 6 0.004519565 -0.002374077 -0.004498027 17 1 0.000177344 -0.000780776 -0.000058183 18 1 0.000639917 -0.000641458 -0.000589683 19 6 0.002654199 0.008480951 0.007126910 20 6 0.001045839 -0.000628878 0.007160351 21 8 -0.000436778 -0.003324642 -0.000762890 22 8 -0.003613467 0.000153960 -0.003466101 23 8 0.002655830 -0.002905936 -0.003989599 ------------------------------------------------------------------- Cartesian Forces: Max 0.008480951 RMS 0.002961552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006960181 RMS 0.001321417 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 24 26 32 35 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09479 0.00121 0.00442 0.01050 0.01131 Eigenvalues --- 0.01559 0.01806 0.01832 0.01916 0.02503 Eigenvalues --- 0.02616 0.02939 0.03211 0.03894 0.04100 Eigenvalues --- 0.04147 0.04466 0.04693 0.04821 0.05065 Eigenvalues --- 0.05562 0.05693 0.05957 0.06204 0.06925 Eigenvalues --- 0.07159 0.08134 0.08394 0.09169 0.09995 Eigenvalues --- 0.11670 0.12706 0.13193 0.13357 0.15566 Eigenvalues --- 0.15959 0.18667 0.20493 0.22419 0.25407 Eigenvalues --- 0.26356 0.27759 0.28446 0.29667 0.31240 Eigenvalues --- 0.33092 0.37782 0.38000 0.39662 0.39800 Eigenvalues --- 0.39947 0.40159 0.40468 0.40526 0.40695 Eigenvalues --- 0.40933 0.40999 0.42631 0.45619 0.59302 Eigenvalues --- 0.62272 0.72814 0.85581 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D19 D35 1 0.60540 0.54107 -0.16445 0.14843 -0.14414 D36 D23 D16 R2 D18 1 -0.12030 -0.11915 -0.10868 0.10572 0.10046 RFO step: Lambda0=2.254860972D-05 Lambda=-1.92327792D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03188374 RMS(Int)= 0.00054485 Iteration 2 RMS(Cart)= 0.00067319 RMS(Int)= 0.00016749 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02654 -0.00024 0.00000 -0.00053 -0.00053 2.02602 R2 2.64422 0.00168 0.00000 -0.00469 -0.00472 2.63950 R3 2.58655 -0.00290 0.00000 0.00200 0.00191 2.58846 R4 2.02668 -0.00025 0.00000 -0.00047 -0.00047 2.02621 R5 2.58727 0.00088 0.00000 0.00377 0.00383 2.59110 R6 2.01513 -0.00043 0.00000 -0.00206 -0.00206 2.01306 R7 2.57022 0.00648 0.00000 0.01956 0.01943 2.58965 R8 4.16243 0.00118 0.00000 0.03558 0.03555 4.19797 R9 2.80627 0.00065 0.00000 -0.00553 -0.00558 2.80069 R10 2.01123 0.00041 0.00000 0.00133 0.00133 2.01256 R11 4.32628 0.00030 0.00000 -0.08536 -0.08542 4.24085 R12 2.77296 0.00509 0.00000 0.02358 0.02364 2.79660 R13 2.02869 0.00000 0.00000 0.00055 0.00055 2.02925 R14 2.86418 0.00165 0.00000 0.00269 0.00288 2.86706 R15 2.02972 0.00051 0.00000 0.00004 0.00004 2.02975 R16 2.84680 0.00696 0.00000 0.02306 0.02301 2.86982 R17 2.04346 -0.00001 0.00000 0.00050 0.00050 2.04396 R18 2.05116 -0.00010 0.00000 -0.00060 -0.00060 2.05057 R19 2.95457 -0.00106 0.00000 -0.00776 -0.00758 2.94699 R20 2.04506 -0.00038 0.00000 -0.00082 -0.00082 2.04425 R21 2.04925 0.00041 0.00000 0.00087 0.00087 2.05012 R22 2.25482 -0.00158 0.00000 -0.00319 -0.00319 2.25163 R23 2.64446 -0.00052 0.00000 -0.00855 -0.00855 2.63591 R24 2.24993 0.00198 0.00000 0.00245 0.00245 2.25238 R25 2.63040 0.00232 0.00000 0.00230 0.00227 2.63267 A1 2.08289 0.00001 0.00000 0.00230 0.00233 2.08522 A2 2.10513 -0.00115 0.00000 -0.00755 -0.00749 2.09764 A3 2.06811 0.00126 0.00000 0.00559 0.00548 2.07359 A4 2.08394 0.00015 0.00000 0.00161 0.00156 2.08549 A5 2.07617 0.00008 0.00000 0.00044 0.00044 2.07662 A6 2.09110 -0.00013 0.00000 0.00135 0.00130 2.09240 A7 2.21988 -0.00045 0.00000 -0.00362 -0.00437 2.21551 A8 1.58363 -0.00071 0.00000 -0.02828 -0.02800 1.55563 A9 2.07875 0.00098 0.00000 0.02073 0.02027 2.09902 A10 1.87900 -0.00017 0.00000 -0.00164 -0.00194 1.87707 A11 1.88113 0.00009 0.00000 0.00512 0.00518 1.88632 A12 1.67987 -0.00023 0.00000 -0.01281 -0.01274 1.66713 A13 2.22923 -0.00025 0.00000 -0.01164 -0.01185 2.21738 A14 1.87294 -0.00062 0.00000 0.00548 0.00529 1.87823 A15 1.89948 -0.00058 0.00000 -0.01017 -0.01013 1.88935 A16 1.55105 0.00035 0.00000 0.01234 0.01237 1.56342 A17 2.09420 0.00094 0.00000 0.01055 0.01016 2.10436 A18 1.61476 0.00012 0.00000 0.01496 0.01523 1.62999 A19 1.70379 -0.00082 0.00000 0.00559 0.00558 1.70937 A20 2.10037 -0.00058 0.00000 -0.01650 -0.01662 2.08375 A21 2.08901 -0.00012 0.00000 0.00041 0.00011 2.08911 A22 1.69574 -0.00017 0.00000 0.01612 0.01615 1.71189 A23 1.62890 0.00144 0.00000 0.01387 0.01382 1.64273 A24 2.03612 0.00056 0.00000 0.00357 0.00333 2.03945 A25 1.72474 -0.00159 0.00000 -0.01717 -0.01698 1.70776 A26 2.06844 0.00086 0.00000 0.00979 0.00968 2.07812 A27 2.11520 -0.00155 0.00000 -0.01170 -0.01186 2.10334 A28 1.72451 -0.00020 0.00000 -0.00194 -0.00188 1.72264 A29 1.62706 0.00130 0.00000 0.00600 0.00562 1.63267 A30 2.02375 0.00089 0.00000 0.00736 0.00758 2.03133 A31 1.93233 0.00018 0.00000 0.00151 0.00156 1.93389 A32 1.86132 -0.00071 0.00000 -0.00118 -0.00116 1.86016 A33 1.96222 0.00121 0.00000 0.00196 0.00177 1.96399 A34 1.86572 0.00020 0.00000 -0.00087 -0.00088 1.86484 A35 1.94821 -0.00094 0.00000 -0.00932 -0.00919 1.93902 A36 1.88874 0.00002 0.00000 0.00837 0.00836 1.89710 A37 1.95773 -0.00061 0.00000 0.00425 0.00378 1.96151 A38 1.93230 0.00049 0.00000 -0.00320 -0.00304 1.92926 A39 1.86697 0.00077 0.00000 0.00206 0.00218 1.86915 A40 1.94165 -0.00005 0.00000 -0.00325 -0.00307 1.93858 A41 1.89750 -0.00031 0.00000 0.00110 0.00117 1.89867 A42 1.86331 -0.00027 0.00000 -0.00090 -0.00097 1.86233 A43 2.29911 -0.00091 0.00000 -0.00586 -0.00618 2.29293 A44 1.85606 -0.00199 0.00000 -0.00418 -0.00428 1.85178 A45 2.12753 0.00294 0.00000 0.01124 0.01092 2.13845 A46 2.30368 -0.00422 0.00000 -0.01285 -0.01288 2.29080 A47 1.85639 -0.00116 0.00000 -0.00325 -0.00334 1.85305 A48 2.12267 0.00540 0.00000 0.01662 0.01659 2.13926 A49 1.92099 0.00363 0.00000 0.01136 0.01144 1.93243 D1 -0.02789 0.00001 0.00000 0.01362 0.01359 -0.01430 D2 2.84436 0.00040 0.00000 0.02785 0.02778 2.87214 D3 -2.92331 -0.00037 0.00000 0.01321 0.01323 -2.91008 D4 -0.05106 0.00001 0.00000 0.02744 0.02742 -0.02364 D5 -1.76446 0.00067 0.00000 0.00345 0.00347 -1.76099 D6 0.03225 -0.00021 0.00000 0.02168 0.02148 0.05373 D7 2.80370 -0.00051 0.00000 -0.01621 -0.01611 2.78759 D8 1.12772 0.00123 0.00000 0.00534 0.00527 1.13299 D9 2.92443 0.00035 0.00000 0.02356 0.02328 2.94771 D10 -0.58731 0.00005 0.00000 -0.01433 -0.01430 -0.60161 D11 -1.13052 -0.00081 0.00000 0.00117 0.00125 -1.12927 D12 -2.96499 0.00012 0.00000 0.01082 0.01090 -2.95409 D13 0.60144 -0.00067 0.00000 -0.00560 -0.00562 0.59583 D14 1.74060 -0.00038 0.00000 0.01551 0.01554 1.75614 D15 -0.09387 0.00055 0.00000 0.02516 0.02519 -0.06868 D16 -2.81062 -0.00023 0.00000 0.00873 0.00867 -2.80195 D17 -0.12061 0.00094 0.00000 0.08485 0.08457 -0.03605 D18 -1.90807 0.00113 0.00000 0.06910 0.06920 -1.83888 D19 2.64875 0.00145 0.00000 0.05395 0.05387 2.70262 D20 1.71160 -0.00042 0.00000 0.04293 0.04277 1.75438 D21 -0.07585 -0.00023 0.00000 0.02717 0.02740 -0.04845 D22 -1.80222 0.00010 0.00000 0.01203 0.01208 -1.79014 D23 -2.77685 -0.00072 0.00000 0.02992 0.02974 -2.74712 D24 1.71888 -0.00053 0.00000 0.01416 0.01436 1.73324 D25 -0.00749 -0.00020 0.00000 -0.00098 -0.00096 -0.00845 D26 -2.97095 -0.00105 0.00000 -0.04228 -0.04235 -3.01329 D27 -0.86161 -0.00064 0.00000 -0.03724 -0.03727 -0.89888 D28 1.17850 0.00051 0.00000 -0.02878 -0.02865 1.14985 D29 1.04892 -0.00021 0.00000 -0.02589 -0.02569 1.02323 D30 -3.12493 0.00020 0.00000 -0.02085 -0.02061 3.13764 D31 -1.08482 0.00135 0.00000 -0.01239 -0.01200 -1.09682 D32 -0.88721 -0.00018 0.00000 -0.02611 -0.02598 -0.91319 D33 1.22212 0.00024 0.00000 -0.02106 -0.02090 1.20122 D34 -3.02095 0.00139 0.00000 -0.01260 -0.01228 -3.03323 D35 0.39572 -0.00138 0.00000 -0.06482 -0.06508 0.33064 D36 -2.77821 -0.00079 0.00000 -0.04508 -0.04561 -2.82382 D37 3.09796 -0.00032 0.00000 -0.02258 -0.02225 3.07571 D38 -0.07597 0.00026 0.00000 -0.00285 -0.00278 -0.07875 D39 -1.25088 -0.00057 0.00000 -0.02805 -0.02803 -1.27891 D40 1.85837 0.00001 0.00000 -0.00832 -0.00856 1.84981 D41 -0.91602 -0.00016 0.00000 -0.02327 -0.02342 -0.93944 D42 -3.04598 0.00067 0.00000 -0.01129 -0.01144 -3.05741 D43 1.18807 -0.00013 0.00000 -0.01940 -0.01971 1.16836 D44 3.10852 0.00011 0.00000 -0.01683 -0.01683 3.09169 D45 0.97856 0.00094 0.00000 -0.00485 -0.00485 0.97371 D46 -1.07058 0.00014 0.00000 -0.01297 -0.01312 -1.08370 D47 1.01465 -0.00085 0.00000 -0.02792 -0.02786 0.98679 D48 -1.11531 -0.00001 0.00000 -0.01594 -0.01588 -1.13119 D49 3.11873 -0.00081 0.00000 -0.02406 -0.02415 3.09458 D50 -3.01995 -0.00141 0.00000 -0.03735 -0.03724 -3.05718 D51 0.08783 0.00012 0.00000 0.00475 0.00465 0.09249 D52 -0.21691 -0.00121 0.00000 -0.07053 -0.07068 -0.28760 D53 2.89087 0.00033 0.00000 -0.02844 -0.02880 2.86207 D54 1.35645 -0.00070 0.00000 -0.04716 -0.04682 1.30962 D55 -1.81896 0.00084 0.00000 -0.00506 -0.00493 -1.82389 D56 2.84105 -0.00043 0.00000 -0.03741 -0.03743 2.80362 D57 -1.41863 -0.00050 0.00000 -0.03833 -0.03832 -1.45695 D58 0.64870 -0.00024 0.00000 -0.02776 -0.02784 0.62086 D59 1.08309 -0.00031 0.00000 -0.05218 -0.05215 1.03093 D60 3.10660 -0.00038 0.00000 -0.05310 -0.05305 3.05355 D61 -1.10926 -0.00012 0.00000 -0.04253 -0.04257 -1.15182 D62 -0.65741 -0.00095 0.00000 -0.07808 -0.07820 -0.73562 D63 1.36610 -0.00102 0.00000 -0.07901 -0.07910 1.28700 D64 -2.84976 -0.00076 0.00000 -0.06843 -0.06862 -2.91837 D65 -0.47158 0.00054 0.00000 -0.03470 -0.03466 -0.50623 D66 -2.65187 0.00069 0.00000 -0.03117 -0.03113 -2.68300 D67 1.60748 0.00031 0.00000 -0.02959 -0.02962 1.57786 D68 1.31451 -0.00081 0.00000 -0.05346 -0.05338 1.26113 D69 -0.86578 -0.00067 0.00000 -0.04993 -0.04986 -0.91564 D70 -2.88961 -0.00105 0.00000 -0.04835 -0.04835 -2.93796 D71 3.08459 -0.00024 0.00000 -0.05144 -0.05140 3.03319 D72 0.90430 -0.00009 0.00000 -0.04792 -0.04788 0.85642 D73 -1.11953 -0.00047 0.00000 -0.04634 -0.04637 -1.16590 D74 -0.12468 0.00028 0.00000 0.04733 0.04734 -0.07733 D75 2.05046 0.00043 0.00000 0.04385 0.04384 2.09430 D76 -2.18571 -0.00012 0.00000 0.04152 0.04159 -2.14412 D77 -2.30836 -0.00016 0.00000 0.05110 0.05108 -2.25728 D78 -0.13323 -0.00001 0.00000 0.04761 0.04757 -0.08565 D79 1.91380 -0.00055 0.00000 0.04529 0.04532 1.95912 D80 1.92646 0.00013 0.00000 0.05236 0.05233 1.97879 D81 -2.18160 0.00028 0.00000 0.04887 0.04883 -2.13277 D82 -0.13458 -0.00026 0.00000 0.04655 0.04658 -0.08800 D83 -0.13816 -0.00026 0.00000 -0.00779 -0.00773 -0.14590 D84 2.97371 0.00101 0.00000 0.02884 0.02918 3.00288 D85 0.13360 0.00024 0.00000 0.00740 0.00736 0.14096 D86 -3.03622 0.00055 0.00000 0.02400 0.02410 -3.01212 Item Value Threshold Converged? Maximum Force 0.006960 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.141078 0.001800 NO RMS Displacement 0.031849 0.001200 NO Predicted change in Energy=-1.077488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831408 0.789760 1.661010 2 1 0 -1.327623 1.002522 2.583170 3 6 0 -3.227134 0.742441 1.635410 4 1 0 -3.777518 0.906372 2.540876 5 6 0 -3.253931 2.840985 -0.165192 6 1 0 -3.910694 2.780075 -1.001700 7 6 0 -1.884111 2.867833 -0.193857 8 1 0 -1.258914 2.801568 -1.053487 9 6 0 -1.151291 0.854508 0.473797 10 1 0 -0.099549 1.071102 0.480109 11 6 0 -3.871437 0.790598 0.426026 12 1 0 -4.936305 0.929860 0.407240 13 6 0 -1.694722 0.131269 -0.744173 14 1 0 -1.266311 0.533051 -1.652428 15 1 0 -1.360686 -0.898303 -0.667542 16 6 0 -3.252991 0.148152 -0.803225 17 1 0 -3.602856 0.636047 -1.703100 18 1 0 -3.612193 -0.874747 -0.843318 19 6 0 -1.408044 3.545428 1.032652 20 6 0 -3.700522 3.491645 1.089282 21 8 0 -0.313520 3.856176 1.386420 22 8 0 -4.791177 3.742237 1.499554 23 8 0 -2.543232 3.787651 1.806163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072122 0.000000 3 C 1.396763 2.138699 0.000000 4 H 2.138950 2.452146 1.072224 0.000000 5 C 3.092913 3.826762 2.765280 3.367444 0.000000 6 H 3.921073 4.762693 3.401993 4.009781 1.065267 7 C 2.785982 3.391304 3.109216 3.861487 1.370383 8 H 3.426896 4.057902 3.917150 4.780647 2.184197 9 C 1.369754 2.121899 2.381392 3.342540 2.962346 10 H 2.114950 2.436336 3.350302 4.219165 3.674102 11 C 2.384724 3.342031 1.371151 2.120098 2.221472 12 H 3.351411 4.214562 2.113005 2.428115 2.609685 13 C 2.497438 3.459054 2.895554 3.966153 3.179452 14 H 3.371069 4.261978 3.833869 4.901972 3.389553 15 H 2.914325 3.765814 3.388105 4.403621 4.221257 16 C 2.916336 3.988065 2.510137 3.468867 2.767389 17 H 3.805114 4.866529 3.361270 4.256162 2.710842 18 H 3.494773 4.525949 2.984570 3.827856 3.794057 19 C 2.857933 2.979421 3.395460 3.854058 2.310491 20 C 3.334763 3.749412 2.842618 2.965922 1.482062 21 O 3.432534 3.256372 4.271591 4.693974 3.476223 22 O 4.183709 4.547139 3.385774 3.186531 2.438598 23 O 3.084658 3.136621 3.125729 3.219477 2.299459 6 7 8 9 10 6 H 0.000000 7 C 2.183427 0.000000 8 H 2.652373 1.065001 0.000000 9 C 3.674126 2.244162 2.476938 0.000000 10 H 4.431836 2.620522 2.586612 1.073831 0.000000 11 C 2.449073 2.940855 3.613618 2.721316 3.782690 12 H 2.541708 3.665098 4.377239 3.786349 4.839366 13 C 3.463095 2.797767 2.723252 1.517183 2.219624 14 H 3.530627 2.821403 2.346264 2.153462 2.489688 15 H 4.488281 3.831727 3.721338 2.102106 2.605019 16 C 2.720107 3.105130 3.328603 2.558685 3.527461 17 H 2.276748 3.195743 3.256615 3.285845 4.150763 18 H 3.670409 4.173125 4.370056 3.283467 4.228056 19 C 3.314757 1.479898 2.219807 2.760306 2.853026 20 C 2.218718 2.309748 3.321012 3.719125 4.381453 21 O 4.449806 2.437386 2.821191 3.247268 2.936635 22 O 2.820865 3.476098 4.458673 4.758143 5.494143 23 O 3.281655 2.297952 3.286249 3.509420 3.887113 11 12 13 14 15 11 C 0.000000 12 H 1.074100 0.000000 13 C 2.557766 3.531481 0.000000 14 H 3.342601 4.227120 1.081616 0.000000 15 H 3.217475 4.157209 1.085113 1.740024 0.000000 16 C 1.518641 2.215815 1.559479 2.194583 2.166633 17 H 2.151557 2.513553 2.194383 2.339363 2.907566 18 H 2.109932 2.563937 2.167624 2.853019 2.258481 19 C 3.745049 4.436323 3.859505 4.037841 4.758114 20 C 2.786535 2.924907 4.321680 4.711225 5.275690 21 O 4.793631 5.558080 4.508002 4.602779 5.283975 22 O 3.272698 3.020542 5.259414 5.714766 6.164348 23 O 3.556857 3.981300 4.537986 4.917805 5.429161 16 17 18 19 20 16 C 0.000000 17 H 1.081768 0.000000 18 H 1.084875 1.738336 0.000000 19 C 4.279692 4.556977 5.283511 0.000000 20 C 3.867921 3.995169 4.775785 2.293808 0.000000 21 O 5.213874 5.543834 6.183414 1.191511 3.419496 22 O 4.537208 4.617090 5.309952 3.420866 1.191909 23 O 4.534161 4.834288 5.468124 1.394863 1.393147 21 22 23 21 O 0.000000 22 O 4.480535 0.000000 23 O 2.269911 2.269213 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804749 -0.647216 -1.454168 2 1 0 0.244271 -1.139753 -2.224049 3 6 0 0.834569 0.748586 -1.411794 4 1 0 0.307500 1.310671 -2.157397 5 6 0 -0.351414 0.686788 1.085485 6 1 0 0.032925 1.329717 1.842927 7 6 0 -0.340925 -0.683556 1.085085 8 1 0 0.079572 -1.322194 1.826402 9 6 0 1.239599 -1.350165 -0.361926 10 1 0 1.057105 -2.407030 -0.308574 11 6 0 1.270990 1.369410 -0.269792 12 1 0 1.133231 2.429666 -0.166979 13 6 0 2.385953 -0.809717 0.472120 14 1 0 2.395257 -1.265049 1.453180 15 1 0 3.301097 -1.114701 -0.024836 16 6 0 2.367939 0.746224 0.575555 17 1 0 2.281890 1.066615 1.605200 18 1 0 3.312589 1.131829 0.206909 19 6 0 -1.450197 -1.155301 0.226559 20 6 0 -1.463184 1.138445 0.215726 21 8 0 -1.859160 -2.251160 -0.000469 22 8 0 -1.877428 2.229256 -0.027544 23 8 0 -2.005151 -0.013191 -0.350723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2363593 0.8944363 0.6722770 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5621658888 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006510 -0.002584 0.001581 Ang= 0.82 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610252223 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005379 0.000186358 -0.000029675 2 1 0.000017796 -0.000048515 0.000029827 3 6 0.000185170 0.000007123 0.000080401 4 1 -0.000005730 0.000046137 -0.000005672 5 6 0.000613948 0.000983426 -0.000262549 6 1 0.000054475 -0.000566828 0.000081136 7 6 -0.000399300 -0.000176265 0.000305835 8 1 -0.000103392 0.000186047 -0.000106658 9 6 -0.000268581 0.000133702 -0.000058902 10 1 0.000043244 -0.000229686 0.000141519 11 6 -0.000049884 -0.000474846 -0.000190774 12 1 -0.000001162 0.000252372 -0.000001053 13 6 0.000147619 -0.000138198 0.000030004 14 1 -0.000159274 0.000213642 0.000039880 15 1 0.000184445 0.000038737 -0.000243354 16 6 -0.000110612 0.000065816 0.000025326 17 1 -0.000140211 -0.000237352 -0.000042417 18 1 0.000067910 -0.000026563 0.000184564 19 6 -0.000569390 -0.000221433 -0.000431285 20 6 -0.000471721 -0.000089873 0.000172842 21 8 0.000487880 0.000049442 0.000334299 22 8 0.000533430 0.000113626 -0.000226294 23 8 -0.000051281 -0.000066869 0.000173001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983426 RMS 0.000257189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560318 RMS 0.000104411 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 24 26 31 32 34 35 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08897 0.00127 0.00482 0.00979 0.01216 Eigenvalues --- 0.01590 0.01760 0.01833 0.01918 0.02458 Eigenvalues --- 0.02565 0.02915 0.03232 0.03875 0.04068 Eigenvalues --- 0.04124 0.04512 0.04696 0.04826 0.05083 Eigenvalues --- 0.05525 0.05696 0.06007 0.06211 0.06922 Eigenvalues --- 0.07186 0.08136 0.08369 0.09174 0.10001 Eigenvalues --- 0.11669 0.12713 0.13249 0.13375 0.15588 Eigenvalues --- 0.15968 0.18649 0.20559 0.22508 0.25404 Eigenvalues --- 0.26401 0.27721 0.28506 0.29649 0.31266 Eigenvalues --- 0.33087 0.37787 0.37999 0.39696 0.39804 Eigenvalues --- 0.39948 0.40161 0.40482 0.40532 0.40699 Eigenvalues --- 0.40974 0.41006 0.42676 0.45644 0.59305 Eigenvalues --- 0.62314 0.72863 0.85634 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D35 D19 1 0.60626 0.53247 -0.16358 -0.15887 0.15015 D36 D23 R2 D16 D18 1 -0.12886 -0.11707 0.10753 -0.10724 0.10307 RFO step: Lambda0=2.326725058D-06 Lambda=-2.31839914D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03393010 RMS(Int)= 0.00063693 Iteration 2 RMS(Cart)= 0.00081821 RMS(Int)= 0.00016060 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00016060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02602 0.00002 0.00000 0.00019 0.00019 2.02621 R2 2.63950 -0.00012 0.00000 -0.00143 -0.00149 2.63801 R3 2.58846 -0.00009 0.00000 0.00259 0.00257 2.59103 R4 2.02621 0.00001 0.00000 -0.00008 -0.00008 2.02614 R5 2.59110 0.00011 0.00000 0.00108 0.00105 2.59215 R6 2.01306 -0.00006 0.00000 -0.00081 -0.00081 2.01225 R7 2.58965 -0.00050 0.00000 -0.00171 -0.00187 2.58778 R8 4.19797 0.00024 0.00000 0.01797 0.01795 4.21592 R9 2.80069 0.00002 0.00000 -0.00160 -0.00163 2.79906 R10 2.01256 0.00001 0.00000 0.00030 0.00030 2.01286 R11 4.24085 -0.00002 0.00000 -0.03061 -0.03064 4.21022 R12 2.79660 -0.00008 0.00000 -0.00068 -0.00070 2.79590 R13 2.02925 0.00000 0.00000 0.00050 0.00050 2.02974 R14 2.86706 0.00006 0.00000 0.00168 0.00175 2.86881 R15 2.02975 0.00003 0.00000 0.00014 0.00014 2.02989 R16 2.86982 -0.00010 0.00000 -0.00269 -0.00266 2.86715 R17 2.04396 -0.00002 0.00000 -0.00002 -0.00002 2.04394 R18 2.05057 0.00000 0.00000 -0.00030 -0.00030 2.05027 R19 2.94699 0.00007 0.00000 0.00209 0.00222 2.94921 R20 2.04425 -0.00003 0.00000 -0.00019 -0.00019 2.04406 R21 2.05012 0.00000 0.00000 0.00023 0.00023 2.05034 R22 2.25163 0.00056 0.00000 0.00197 0.00197 2.25360 R23 2.63591 -0.00002 0.00000 -0.00214 -0.00208 2.63383 R24 2.25238 -0.00054 0.00000 -0.00148 -0.00148 2.25091 R25 2.63267 -0.00008 0.00000 0.00192 0.00199 2.63466 A1 2.08522 0.00003 0.00000 0.00119 0.00128 2.08650 A2 2.09764 0.00002 0.00000 -0.00195 -0.00186 2.09578 A3 2.07359 -0.00005 0.00000 0.00039 0.00020 2.07379 A4 2.08549 -0.00001 0.00000 0.00103 0.00113 2.08662 A5 2.07662 0.00001 0.00000 -0.00225 -0.00244 2.07418 A6 2.09240 -0.00001 0.00000 0.00249 0.00257 2.09497 A7 2.21551 -0.00001 0.00000 0.00220 0.00206 2.21757 A8 1.55563 -0.00006 0.00000 -0.00136 -0.00120 1.55443 A9 2.09902 0.00004 0.00000 0.00384 0.00381 2.10282 A10 1.87707 -0.00002 0.00000 -0.00119 -0.00154 1.87553 A11 1.88632 0.00002 0.00000 0.00053 0.00059 1.88690 A12 1.66713 -0.00004 0.00000 -0.01345 -0.01328 1.65384 A13 2.21738 -0.00009 0.00000 -0.00537 -0.00549 2.21189 A14 1.87823 0.00008 0.00000 0.00294 0.00260 1.88083 A15 1.88935 0.00006 0.00000 -0.00096 -0.00091 1.88843 A16 1.56342 0.00002 0.00000 0.00178 0.00190 1.56532 A17 2.10436 0.00004 0.00000 0.00059 0.00056 2.10492 A18 1.62999 -0.00012 0.00000 0.01066 0.01085 1.64084 A19 1.70937 -0.00006 0.00000 0.00295 0.00307 1.71244 A20 2.08375 -0.00008 0.00000 -0.00630 -0.00634 2.07741 A21 2.08911 0.00010 0.00000 0.00823 0.00804 2.09715 A22 1.71189 0.00004 0.00000 0.00734 0.00744 1.71933 A23 1.64273 0.00007 0.00000 -0.00422 -0.00450 1.63823 A24 2.03945 -0.00004 0.00000 -0.00429 -0.00404 2.03541 A25 1.70776 -0.00014 0.00000 -0.00031 -0.00018 1.70758 A26 2.07812 0.00000 0.00000 0.00088 0.00087 2.07899 A27 2.10334 0.00004 0.00000 -0.00506 -0.00531 2.09803 A28 1.72264 -0.00002 0.00000 -0.00423 -0.00416 1.71848 A29 1.63267 0.00010 0.00000 0.00850 0.00828 1.64095 A30 2.03133 -0.00001 0.00000 0.00259 0.00286 2.03419 A31 1.93389 0.00005 0.00000 -0.00262 -0.00239 1.93150 A32 1.86016 0.00000 0.00000 0.00515 0.00540 1.86556 A33 1.96399 -0.00006 0.00000 -0.00175 -0.00256 1.96144 A34 1.86484 -0.00002 0.00000 -0.00107 -0.00119 1.86365 A35 1.93902 -0.00004 0.00000 -0.00109 -0.00087 1.93815 A36 1.89710 0.00008 0.00000 0.00180 0.00204 1.89913 A37 1.96151 -0.00003 0.00000 0.00231 0.00146 1.96297 A38 1.92926 -0.00002 0.00000 0.00113 0.00143 1.93069 A39 1.86915 0.00001 0.00000 -0.00484 -0.00462 1.86453 A40 1.93858 0.00003 0.00000 0.00044 0.00065 1.93923 A41 1.89867 0.00003 0.00000 0.00024 0.00052 1.89919 A42 1.86233 -0.00002 0.00000 0.00040 0.00027 1.86261 A43 2.29293 0.00011 0.00000 0.00072 0.00076 2.29369 A44 1.85178 0.00004 0.00000 0.00193 0.00185 1.85363 A45 2.13845 -0.00015 0.00000 -0.00264 -0.00260 2.13584 A46 2.29080 0.00007 0.00000 0.00318 0.00323 2.29403 A47 1.85305 0.00003 0.00000 -0.00002 -0.00012 1.85293 A48 2.13926 -0.00010 0.00000 -0.00312 -0.00307 2.13618 A49 1.93243 -0.00015 0.00000 -0.00233 -0.00231 1.93012 D1 -0.01430 0.00005 0.00000 0.01639 0.01638 0.00208 D2 2.87214 0.00005 0.00000 0.02232 0.02232 2.89446 D3 -2.91008 0.00005 0.00000 0.01834 0.01833 -2.89175 D4 -0.02364 0.00005 0.00000 0.02428 0.02428 0.00064 D5 -1.76099 0.00003 0.00000 -0.00271 -0.00284 -1.76383 D6 0.05373 0.00002 0.00000 0.00600 0.00601 0.05974 D7 2.78759 -0.00004 0.00000 -0.00146 -0.00132 2.78627 D8 1.13299 0.00004 0.00000 -0.00422 -0.00435 1.12864 D9 2.94771 0.00002 0.00000 0.00449 0.00450 2.95221 D10 -0.60161 -0.00003 0.00000 -0.00297 -0.00283 -0.60444 D11 -1.12927 -0.00004 0.00000 -0.00384 -0.00372 -1.13299 D12 -2.95409 0.00006 0.00000 0.00109 0.00105 -2.95304 D13 0.59583 0.00000 0.00000 0.00487 0.00471 0.60054 D14 1.75614 -0.00004 0.00000 0.00190 0.00203 1.75818 D15 -0.06868 0.00006 0.00000 0.00683 0.00680 -0.06188 D16 -2.80195 0.00000 0.00000 0.01060 0.01046 -2.79149 D17 -0.03605 0.00017 0.00000 0.04070 0.04068 0.00463 D18 -1.83888 0.00012 0.00000 0.03851 0.03868 -1.80020 D19 2.70262 0.00020 0.00000 0.02579 0.02585 2.72848 D20 1.75438 0.00006 0.00000 0.03895 0.03878 1.79316 D21 -0.04845 0.00001 0.00000 0.03676 0.03679 -0.01167 D22 -1.79014 0.00009 0.00000 0.02405 0.02396 -1.76618 D23 -2.74712 0.00002 0.00000 0.02358 0.02350 -2.72361 D24 1.73324 -0.00003 0.00000 0.02139 0.02150 1.75474 D25 -0.00845 0.00005 0.00000 0.00868 0.00868 0.00023 D26 -3.01329 -0.00004 0.00000 -0.02933 -0.02937 -3.04266 D27 -0.89888 -0.00008 0.00000 -0.02956 -0.02956 -0.92844 D28 1.14985 -0.00007 0.00000 -0.02581 -0.02558 1.12427 D29 1.02323 0.00000 0.00000 -0.03088 -0.03076 0.99247 D30 3.13764 -0.00004 0.00000 -0.03112 -0.03095 3.10669 D31 -1.09682 -0.00003 0.00000 -0.02736 -0.02697 -1.12378 D32 -0.91319 -0.00001 0.00000 -0.02614 -0.02612 -0.93931 D33 1.20122 -0.00005 0.00000 -0.02637 -0.02631 1.17491 D34 -3.03323 -0.00004 0.00000 -0.02261 -0.02233 -3.05556 D35 0.33064 -0.00018 0.00000 -0.02944 -0.02941 0.30123 D36 -2.82382 -0.00019 0.00000 -0.02585 -0.02586 -2.84968 D37 3.07571 -0.00006 0.00000 -0.01408 -0.01402 3.06170 D38 -0.07875 -0.00007 0.00000 -0.01049 -0.01046 -0.08921 D39 -1.27891 -0.00010 0.00000 -0.02041 -0.02061 -1.29952 D40 1.84981 -0.00010 0.00000 -0.01682 -0.01705 1.83276 D41 -0.93944 -0.00011 0.00000 -0.03190 -0.03203 -0.97147 D42 -3.05741 -0.00002 0.00000 -0.02792 -0.02810 -3.08551 D43 1.16836 0.00000 0.00000 -0.02385 -0.02422 1.14414 D44 3.09169 -0.00004 0.00000 -0.02756 -0.02753 3.06416 D45 0.97371 0.00005 0.00000 -0.02358 -0.02360 0.95011 D46 -1.08370 0.00007 0.00000 -0.01951 -0.01972 -1.10342 D47 0.98679 -0.00008 0.00000 -0.02855 -0.02856 0.95823 D48 -1.13119 0.00001 0.00000 -0.02457 -0.02463 -1.15582 D49 3.09458 0.00003 0.00000 -0.02050 -0.02075 3.07383 D50 -3.05718 -0.00006 0.00000 -0.00315 -0.00321 -3.06039 D51 0.09249 -0.00002 0.00000 -0.00358 -0.00361 0.08888 D52 -0.28760 -0.00007 0.00000 -0.01851 -0.01858 -0.30618 D53 2.86207 -0.00003 0.00000 -0.01894 -0.01898 2.84309 D54 1.30962 -0.00011 0.00000 -0.01008 -0.00988 1.29975 D55 -1.82389 -0.00007 0.00000 -0.01051 -0.01028 -1.83417 D56 2.80362 -0.00009 0.00000 -0.05432 -0.05443 2.74919 D57 -1.45695 -0.00009 0.00000 -0.05403 -0.05402 -1.51097 D58 0.62086 -0.00003 0.00000 -0.04953 -0.04953 0.57134 D59 1.03093 -0.00008 0.00000 -0.05681 -0.05683 0.97410 D60 3.05355 -0.00008 0.00000 -0.05652 -0.05642 2.99712 D61 -1.15182 -0.00002 0.00000 -0.05202 -0.05194 -1.20376 D62 -0.73562 -0.00015 0.00000 -0.06215 -0.06220 -0.79781 D63 1.28700 -0.00015 0.00000 -0.06186 -0.06179 1.22521 D64 -2.91837 -0.00009 0.00000 -0.05736 -0.05730 -2.97567 D65 -0.50623 -0.00005 0.00000 -0.05632 -0.05635 -0.56258 D66 -2.68300 -0.00005 0.00000 -0.05946 -0.05938 -2.74239 D67 1.57786 -0.00002 0.00000 -0.05780 -0.05785 1.52001 D68 1.26113 -0.00014 0.00000 -0.05238 -0.05250 1.20863 D69 -0.91564 -0.00015 0.00000 -0.05552 -0.05553 -0.97117 D70 -2.93796 -0.00012 0.00000 -0.05386 -0.05399 -2.99195 D71 3.03319 -0.00011 0.00000 -0.05232 -0.05239 2.98080 D72 0.85642 -0.00011 0.00000 -0.05546 -0.05542 0.80100 D73 -1.16590 -0.00008 0.00000 -0.05380 -0.05389 -1.21979 D74 -0.07733 0.00010 0.00000 0.07236 0.07231 -0.00502 D75 2.09430 0.00008 0.00000 0.07591 0.07580 2.17009 D76 -2.14412 0.00008 0.00000 0.07680 0.07682 -2.06730 D77 -2.25728 0.00011 0.00000 0.07800 0.07806 -2.17921 D78 -0.08565 0.00008 0.00000 0.08156 0.08155 -0.00410 D79 1.95912 0.00009 0.00000 0.08245 0.08257 2.04169 D80 1.97879 0.00011 0.00000 0.07885 0.07878 2.05757 D81 -2.13277 0.00009 0.00000 0.08240 0.08227 -2.05050 D82 -0.08800 0.00010 0.00000 0.08329 0.08329 -0.00471 D83 -0.14590 -0.00001 0.00000 -0.00309 -0.00302 -0.14892 D84 3.00288 0.00002 0.00000 -0.00348 -0.00339 2.99949 D85 0.14096 0.00004 0.00000 0.00811 0.00804 0.14900 D86 -3.01212 0.00004 0.00000 0.01137 0.01125 -3.00086 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.140301 0.001800 NO RMS Displacement 0.033925 0.001200 NO Predicted change in Energy=-1.313567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.825676 0.782317 1.656101 2 1 0 -1.310029 0.978397 2.575514 3 6 0 -3.221284 0.753438 1.642136 4 1 0 -3.763014 0.929516 2.550489 5 6 0 -3.233960 2.843431 -0.181359 6 1 0 -3.872734 2.767866 -1.029969 7 6 0 -1.864746 2.865341 -0.178477 8 1 0 -1.225005 2.813878 -1.028565 9 6 0 -1.154089 0.853519 0.462847 10 1 0 -0.098624 1.052572 0.469909 11 6 0 -3.871976 0.796525 0.435356 12 1 0 -4.934888 0.950888 0.419859 13 6 0 -1.706092 0.153530 -0.765958 14 1 0 -1.316039 0.603280 -1.668985 15 1 0 -1.337655 -0.866616 -0.739748 16 6 0 -3.266393 0.124814 -0.782866 17 1 0 -3.654277 0.563807 -1.692175 18 1 0 -3.597543 -0.908319 -0.769074 19 6 0 -1.415912 3.534176 1.062574 20 6 0 -3.707578 3.498872 1.059621 21 8 0 -0.328269 3.837354 1.446373 22 8 0 -4.803869 3.766755 1.440635 23 8 0 -2.566517 3.780889 1.809447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072222 0.000000 3 C 1.395976 2.138853 0.000000 4 H 2.138896 2.453599 1.072185 0.000000 5 C 3.099631 3.844503 2.773692 3.377271 0.000000 6 H 3.917629 4.771704 3.409172 4.026320 1.064838 7 C 2.776003 3.384189 3.100800 3.846829 1.369392 8 H 3.419865 4.045443 3.919591 4.775138 2.180489 9 C 1.371114 2.122092 2.382022 3.342232 2.949680 10 H 2.112533 2.430345 3.348820 4.215650 3.669013 11 C 2.382806 3.343191 1.371706 2.122109 2.230969 12 H 3.350210 4.217488 2.114093 2.431734 2.614639 13 C 2.505203 3.464493 2.907682 3.978933 3.148286 14 H 3.368676 4.261047 3.823092 4.888566 3.302988 15 H 2.949107 3.794179 3.441802 4.464763 4.203833 16 C 2.908013 3.979282 2.505562 3.464886 2.784554 17 H 3.821319 4.886773 3.367651 4.259784 2.766932 18 H 3.446626 4.469752 2.952446 3.797962 3.814869 19 C 2.844803 2.971902 3.365674 3.808810 2.308635 20 C 3.358127 3.794597 2.848371 2.971086 1.481198 21 O 3.408734 3.226833 4.233013 4.633797 3.475692 22 O 4.221721 4.611920 3.409584 3.219485 2.438854 23 O 3.092538 3.165372 3.101963 3.179792 2.299481 6 7 8 9 10 6 H 0.000000 7 C 2.183244 0.000000 8 H 2.648129 1.065161 0.000000 9 C 3.644757 2.227950 2.464214 0.000000 10 H 4.408602 2.612609 2.572228 1.074094 0.000000 11 C 2.456290 2.947162 3.635827 2.718623 3.782187 12 H 2.555696 3.667275 4.396806 3.782297 4.837591 13 C 3.405700 2.779250 2.716222 1.518109 2.218016 14 H 3.410346 2.763986 2.303295 2.152570 2.501765 15 H 4.440755 3.810558 3.693527 2.106844 2.584908 16 C 2.722946 3.136940 3.385071 2.558249 3.530572 17 H 2.311734 3.284930 3.377064 3.313456 4.190008 18 H 3.695691 4.194270 4.421654 3.254561 4.197929 19 C 3.316917 1.479527 2.219941 2.759374 2.871386 20 C 2.219917 2.308739 3.315556 3.724828 4.399624 21 O 4.454133 2.438382 2.824350 3.248473 2.959938 22 O 2.822884 3.474552 4.451201 4.771154 5.518009 23 O 3.285529 2.298380 3.284673 3.518207 3.915172 11 12 13 14 15 11 C 0.000000 12 H 1.074174 0.000000 13 C 2.558838 3.530873 0.000000 14 H 3.316385 4.192871 1.081607 0.000000 15 H 3.251106 4.193815 1.084956 1.739121 0.000000 16 C 1.517232 2.216489 1.560657 2.194998 2.169060 17 H 2.151264 2.500096 2.195821 2.338687 2.884435 18 H 2.105340 2.580446 2.169129 2.880978 2.260463 19 C 3.731003 4.412443 3.854413 4.007685 4.756202 20 C 2.778383 2.899622 4.304649 4.642112 5.283157 21 O 4.777725 5.532301 4.512579 4.597867 5.284441 22 O 3.271280 2.998043 5.246015 5.642895 6.183594 23 O 3.535361 3.943227 4.531090 4.874462 5.441304 16 17 18 19 20 16 C 0.000000 17 H 1.081670 0.000000 18 H 1.084995 1.738531 0.000000 19 C 4.295775 4.628392 5.277330 0.000000 20 C 3.869583 4.023658 4.772794 2.291941 0.000000 21 O 5.233072 5.623960 6.173959 1.192554 3.418169 22 O 4.535585 4.625466 5.309835 3.416911 1.191128 23 O 4.536166 4.877929 5.449812 1.393764 1.394200 21 22 23 21 O 0.000000 22 O 4.476161 0.000000 23 O 2.268208 2.267590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814545 -0.686465 -1.438351 2 1 0 0.271430 -1.209371 -2.200752 3 6 0 0.818788 0.709483 -1.430628 4 1 0 0.277369 1.244176 -2.185975 5 6 0 -0.347483 0.686783 1.085850 6 1 0 0.054303 1.330097 1.833243 7 6 0 -0.341376 -0.682595 1.085539 8 1 0 0.064483 -1.318008 1.837934 9 6 0 1.248750 -1.354916 -0.322738 10 1 0 1.085145 -2.414199 -0.253232 11 6 0 1.257820 1.363651 -0.307734 12 1 0 1.101992 2.423284 -0.225610 13 6 0 2.377251 -0.784352 0.517260 14 1 0 2.342009 -1.180039 1.523274 15 1 0 3.305460 -1.132237 0.076200 16 6 0 2.379261 0.776263 0.528531 17 1 0 2.340896 1.158590 1.539652 18 1 0 3.310443 1.128125 0.096898 19 6 0 -1.448471 -1.149430 0.222170 20 6 0 -1.460702 1.142478 0.221539 21 8 0 -1.859905 -2.244383 -0.010178 22 8 0 -1.882297 2.231721 -0.012111 23 8 0 -2.000777 -0.006815 -0.353995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375540 0.8947572 0.6728086 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7806147743 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006400 -0.000355 -0.000715 Ang= 0.74 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610345494 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000473669 -0.000219926 -0.000109533 2 1 -0.000031719 0.000171749 -0.000102180 3 6 -0.000013062 -0.000108194 -0.000587920 4 1 -0.000004101 -0.000008319 -0.000019867 5 6 -0.001238283 -0.000555733 0.000724945 6 1 0.000040013 0.000273520 -0.000287739 7 6 0.001014104 -0.000249598 -0.000478943 8 1 0.000295952 -0.000107813 0.000287404 9 6 0.000463879 -0.000229822 -0.000182784 10 1 -0.000027606 0.000101612 -0.000235247 11 6 -0.000148101 0.000443540 0.000961459 12 1 0.000070453 0.000028963 0.000004528 13 6 -0.000432219 0.000129132 0.000184796 14 1 0.000054734 -0.000021010 0.000022566 15 1 -0.000039775 0.000005707 0.000069457 16 6 0.000259252 -0.000025437 -0.000124175 17 1 0.000072761 0.000058154 -0.000065826 18 1 0.000092339 -0.000028308 0.000021620 19 6 0.001949999 0.001690874 0.001221666 20 6 0.000348520 -0.000145534 0.000238399 21 8 -0.000864536 -0.000708442 -0.000709080 22 8 -0.001273999 -0.000032259 0.000002245 23 8 -0.000114936 -0.000462857 -0.000835792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949999 RMS 0.000528041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001330198 RMS 0.000252965 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 26 27 31 33 34 38 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09069 0.00119 0.00449 0.01036 0.01214 Eigenvalues --- 0.01527 0.01805 0.01824 0.01986 0.02489 Eigenvalues --- 0.02637 0.02929 0.03232 0.03883 0.03996 Eigenvalues --- 0.04106 0.04527 0.04695 0.04856 0.05134 Eigenvalues --- 0.05504 0.05704 0.06001 0.06220 0.06912 Eigenvalues --- 0.07186 0.08132 0.08343 0.09180 0.10023 Eigenvalues --- 0.11660 0.12827 0.13276 0.13376 0.15586 Eigenvalues --- 0.15982 0.18762 0.20782 0.22565 0.25306 Eigenvalues --- 0.26501 0.27915 0.28602 0.29742 0.31238 Eigenvalues --- 0.33318 0.37792 0.38002 0.39725 0.39809 Eigenvalues --- 0.39950 0.40163 0.40494 0.40541 0.40701 Eigenvalues --- 0.40998 0.41041 0.42730 0.45753 0.59337 Eigenvalues --- 0.62471 0.72876 0.85693 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D19 D35 1 0.60115 0.55827 -0.16387 0.14108 -0.13497 D23 D36 R2 D16 R5 1 -0.11640 -0.11138 0.11001 -0.10579 -0.09678 RFO step: Lambda0=4.529423275D-06 Lambda=-5.58476075D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00733384 RMS(Int)= 0.00002426 Iteration 2 RMS(Cart)= 0.00003010 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02621 -0.00007 0.00000 -0.00006 -0.00006 2.02614 R2 2.63801 -0.00004 0.00000 0.00141 0.00142 2.63943 R3 2.59103 0.00013 0.00000 -0.00104 -0.00103 2.59000 R4 2.02614 -0.00002 0.00000 -0.00003 -0.00003 2.02611 R5 2.59215 -0.00064 0.00000 -0.00295 -0.00295 2.58920 R6 2.01225 0.00019 0.00000 0.00055 0.00055 2.01280 R7 2.58778 0.00133 0.00000 0.00151 0.00150 2.58928 R8 4.21592 -0.00031 0.00000 -0.00034 -0.00034 4.21558 R9 2.79906 -0.00023 0.00000 -0.00072 -0.00072 2.79834 R10 2.01286 -0.00005 0.00000 -0.00034 -0.00034 2.01252 R11 4.21022 -0.00010 0.00000 0.01135 0.01134 4.22156 R12 2.79590 0.00047 0.00000 0.00298 0.00298 2.79888 R13 2.02974 -0.00001 0.00000 -0.00012 -0.00012 2.02962 R14 2.86881 -0.00027 0.00000 -0.00108 -0.00108 2.86773 R15 2.02989 -0.00007 0.00000 -0.00035 -0.00035 2.02954 R16 2.86715 0.00029 0.00000 0.00140 0.00141 2.86856 R17 2.04394 -0.00001 0.00000 0.00011 0.00011 2.04405 R18 2.05027 -0.00002 0.00000 0.00006 0.00006 2.05033 R19 2.94921 -0.00021 0.00000 -0.00078 -0.00078 2.94844 R20 2.04406 0.00005 0.00000 0.00004 0.00004 2.04410 R21 2.05034 0.00000 0.00000 -0.00001 -0.00001 2.05033 R22 2.25360 -0.00120 0.00000 -0.00171 -0.00171 2.25189 R23 2.63383 0.00043 0.00000 -0.00006 -0.00006 2.63377 R24 2.25091 0.00117 0.00000 0.00120 0.00120 2.25211 R25 2.63466 0.00031 0.00000 -0.00030 -0.00030 2.63436 A1 2.08650 -0.00008 0.00000 -0.00109 -0.00109 2.08541 A2 2.09578 -0.00015 0.00000 -0.00110 -0.00110 2.09468 A3 2.07379 0.00022 0.00000 0.00188 0.00188 2.07567 A4 2.08662 0.00001 0.00000 -0.00084 -0.00083 2.08579 A5 2.07418 0.00003 0.00000 0.00024 0.00023 2.07441 A6 2.09497 -0.00004 0.00000 0.00026 0.00026 2.09524 A7 2.21757 -0.00012 0.00000 -0.00192 -0.00193 2.21564 A8 1.55443 0.00010 0.00000 0.00550 0.00551 1.55994 A9 2.10282 -0.00009 0.00000 0.00011 0.00012 2.10294 A10 1.87553 0.00003 0.00000 0.00310 0.00307 1.87860 A11 1.88690 0.00022 0.00000 0.00085 0.00085 1.88776 A12 1.65384 -0.00017 0.00000 -0.00741 -0.00740 1.64645 A13 2.21189 0.00021 0.00000 0.00536 0.00534 2.21723 A14 1.88083 -0.00026 0.00000 -0.00312 -0.00315 1.87768 A15 1.88843 -0.00003 0.00000 -0.00019 -0.00019 1.88824 A16 1.56532 -0.00005 0.00000 -0.00842 -0.00839 1.55694 A17 2.10492 -0.00016 0.00000 -0.00277 -0.00276 2.10215 A18 1.64084 0.00026 0.00000 0.00661 0.00662 1.64746 A19 1.71244 -0.00007 0.00000 -0.00412 -0.00413 1.70831 A20 2.07741 0.00022 0.00000 0.00217 0.00216 2.07957 A21 2.09715 -0.00027 0.00000 0.00042 0.00040 2.09756 A22 1.71933 -0.00013 0.00000 -0.00175 -0.00174 1.71759 A23 1.63823 0.00015 0.00000 -0.00159 -0.00159 1.63664 A24 2.03541 0.00007 0.00000 0.00043 0.00042 2.03583 A25 1.70758 0.00011 0.00000 0.00235 0.00234 1.70992 A26 2.07899 0.00011 0.00000 0.00188 0.00188 2.08087 A27 2.09803 -0.00016 0.00000 -0.00145 -0.00145 2.09658 A28 1.71848 -0.00006 0.00000 -0.00126 -0.00126 1.71723 A29 1.64095 -0.00005 0.00000 -0.00187 -0.00188 1.63907 A30 2.03419 0.00005 0.00000 -0.00018 -0.00019 2.03401 A31 1.93150 -0.00007 0.00000 -0.00053 -0.00053 1.93097 A32 1.86556 -0.00001 0.00000 -0.00039 -0.00038 1.86518 A33 1.96144 0.00006 0.00000 0.00146 0.00144 1.96288 A34 1.86365 0.00002 0.00000 -0.00058 -0.00059 1.86306 A35 1.93815 0.00006 0.00000 0.00074 0.00074 1.93889 A36 1.89913 -0.00008 0.00000 -0.00086 -0.00085 1.89828 A37 1.96297 0.00013 0.00000 0.00043 0.00042 1.96340 A38 1.93069 0.00003 0.00000 0.00088 0.00088 1.93157 A39 1.86453 -0.00003 0.00000 -0.00070 -0.00069 1.86384 A40 1.93923 -0.00008 0.00000 -0.00039 -0.00039 1.93884 A41 1.89919 -0.00010 0.00000 -0.00096 -0.00096 1.89823 A42 1.86261 0.00006 0.00000 0.00070 0.00070 1.86331 A43 2.29369 -0.00027 0.00000 -0.00176 -0.00176 2.29193 A44 1.85363 -0.00062 0.00000 -0.00205 -0.00206 1.85157 A45 2.13584 0.00089 0.00000 0.00379 0.00379 2.13963 A46 2.29403 -0.00035 0.00000 -0.00219 -0.00219 2.29184 A47 1.85293 -0.00042 0.00000 -0.00096 -0.00097 1.85197 A48 2.13618 0.00078 0.00000 0.00315 0.00315 2.13933 A49 1.93012 0.00086 0.00000 0.00284 0.00284 1.93296 D1 0.00208 -0.00007 0.00000 -0.00081 -0.00082 0.00126 D2 2.89446 -0.00005 0.00000 -0.00228 -0.00229 2.89217 D3 -2.89175 -0.00003 0.00000 0.00073 0.00074 -2.89101 D4 0.00064 -0.00002 0.00000 -0.00073 -0.00074 -0.00010 D5 -1.76383 0.00013 0.00000 0.00334 0.00334 -1.76050 D6 0.05974 0.00000 0.00000 -0.00061 -0.00062 0.05912 D7 2.78627 0.00006 0.00000 0.00764 0.00764 2.79391 D8 1.12864 0.00011 0.00000 0.00179 0.00178 1.13042 D9 2.95221 -0.00003 0.00000 -0.00217 -0.00217 2.95004 D10 -0.60444 0.00004 0.00000 0.00608 0.00609 -0.59836 D11 -1.13299 -0.00004 0.00000 0.00123 0.00124 -1.13174 D12 -2.95304 -0.00006 0.00000 0.00075 0.00076 -2.95229 D13 0.60054 -0.00006 0.00000 0.00011 0.00011 0.60065 D14 1.75818 -0.00001 0.00000 -0.00041 -0.00040 1.75778 D15 -0.06188 -0.00004 0.00000 -0.00088 -0.00089 -0.06277 D16 -2.79149 -0.00004 0.00000 -0.00152 -0.00153 -2.79302 D17 0.00463 -0.00013 0.00000 -0.00815 -0.00817 -0.00354 D18 -1.80020 0.00004 0.00000 0.00310 0.00311 -1.79708 D19 2.72848 -0.00014 0.00000 -0.00300 -0.00299 2.72548 D20 1.79316 -0.00003 0.00000 0.00092 0.00089 1.79405 D21 -0.01167 0.00014 0.00000 0.01217 0.01217 0.00050 D22 -1.76618 -0.00004 0.00000 0.00607 0.00606 -1.76012 D23 -2.72361 -0.00013 0.00000 -0.00584 -0.00586 -2.72947 D24 1.75474 0.00004 0.00000 0.00542 0.00542 1.76016 D25 0.00023 -0.00014 0.00000 -0.00069 -0.00069 -0.00045 D26 -3.04266 -0.00016 0.00000 -0.01033 -0.01032 -3.05298 D27 -0.92844 -0.00004 0.00000 -0.00808 -0.00807 -0.93652 D28 1.12427 -0.00001 0.00000 -0.00885 -0.00884 1.11543 D29 0.99247 -0.00008 0.00000 -0.01113 -0.01115 0.98132 D30 3.10669 0.00005 0.00000 -0.00889 -0.00890 3.09779 D31 -1.12378 0.00008 0.00000 -0.00966 -0.00967 -1.13345 D32 -0.93931 -0.00025 0.00000 -0.00996 -0.00997 -0.94927 D33 1.17491 -0.00013 0.00000 -0.00772 -0.00772 1.16720 D34 -3.05556 -0.00010 0.00000 -0.00848 -0.00849 -3.06405 D35 0.30123 0.00008 0.00000 0.00607 0.00607 0.30730 D36 -2.84968 0.00016 0.00000 0.00504 0.00504 -2.84464 D37 3.06170 0.00007 0.00000 0.00335 0.00335 3.06505 D38 -0.08921 0.00015 0.00000 0.00231 0.00231 -0.08690 D39 -1.29952 0.00008 0.00000 0.00404 0.00402 -1.29550 D40 1.83276 0.00016 0.00000 0.00300 0.00298 1.83574 D41 -0.97147 0.00014 0.00000 -0.00977 -0.00975 -0.98121 D42 -3.08551 -0.00004 0.00000 -0.01051 -0.01049 -3.09600 D43 1.14414 -0.00012 0.00000 -0.01035 -0.01034 1.13380 D44 3.06416 0.00000 0.00000 -0.01135 -0.01137 3.05279 D45 0.95011 -0.00018 0.00000 -0.01209 -0.01211 0.93800 D46 -1.10342 -0.00026 0.00000 -0.01194 -0.01196 -1.11538 D47 0.95823 0.00015 0.00000 -0.00815 -0.00814 0.95008 D48 -1.15582 -0.00003 0.00000 -0.00889 -0.00889 -1.16471 D49 3.07383 -0.00011 0.00000 -0.00873 -0.00873 3.06510 D50 -3.06039 -0.00018 0.00000 -0.00441 -0.00441 -3.06480 D51 0.08888 0.00007 0.00000 -0.00122 -0.00122 0.08765 D52 -0.30618 -0.00008 0.00000 0.00262 0.00261 -0.30357 D53 2.84309 0.00017 0.00000 0.00581 0.00579 2.84889 D54 1.29975 0.00000 0.00000 -0.00351 -0.00349 1.29625 D55 -1.83417 0.00025 0.00000 -0.00033 -0.00031 -1.83448 D56 2.74919 -0.00004 0.00000 -0.00926 -0.00926 2.73994 D57 -1.51097 -0.00005 0.00000 -0.01044 -0.01045 -1.52141 D58 0.57134 -0.00011 0.00000 -0.01090 -0.01090 0.56044 D59 0.97410 0.00001 0.00000 -0.00354 -0.00353 0.97057 D60 2.99712 -0.00001 0.00000 -0.00473 -0.00472 2.99240 D61 -1.20376 -0.00007 0.00000 -0.00519 -0.00517 -1.20893 D62 -0.79781 0.00007 0.00000 -0.00080 -0.00080 -0.79861 D63 1.22521 0.00005 0.00000 -0.00198 -0.00198 1.22322 D64 -2.97567 -0.00001 0.00000 -0.00244 -0.00244 -2.97811 D65 -0.56258 0.00002 0.00000 -0.00513 -0.00513 -0.56771 D66 -2.74239 0.00001 0.00000 -0.00562 -0.00561 -2.74800 D67 1.52001 -0.00005 0.00000 -0.00651 -0.00651 1.51351 D68 1.20863 0.00009 0.00000 -0.00379 -0.00380 1.20483 D69 -0.97117 0.00008 0.00000 -0.00428 -0.00428 -0.97545 D70 -2.99195 0.00002 0.00000 -0.00517 -0.00518 -2.99714 D71 2.98080 0.00000 0.00000 -0.00623 -0.00624 2.97457 D72 0.80100 -0.00001 0.00000 -0.00672 -0.00672 0.79428 D73 -1.21979 -0.00007 0.00000 -0.00761 -0.00762 -1.22740 D74 -0.00502 -0.00005 0.00000 0.00929 0.00929 0.00427 D75 2.17009 0.00002 0.00000 0.01048 0.01048 2.18057 D76 -2.06730 -0.00002 0.00000 0.01052 0.01052 -2.05678 D77 -2.17921 -0.00005 0.00000 0.00833 0.00834 -2.17088 D78 -0.00410 0.00001 0.00000 0.00952 0.00952 0.00542 D79 2.04169 -0.00003 0.00000 0.00956 0.00956 2.05125 D80 2.05757 -0.00007 0.00000 0.00914 0.00914 2.06671 D81 -2.05050 0.00000 0.00000 0.01033 0.01032 -2.04018 D82 -0.00471 -0.00004 0.00000 0.01037 0.01037 0.00566 D83 -0.14892 -0.00006 0.00000 0.00253 0.00253 -0.14638 D84 2.99949 0.00017 0.00000 0.00539 0.00540 3.00489 D85 0.14900 -0.00001 0.00000 -0.00284 -0.00284 0.14616 D86 -3.00086 0.00005 0.00000 -0.00379 -0.00380 -3.00466 Item Value Threshold Converged? Maximum Force 0.001330 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.026695 0.001800 NO RMS Displacement 0.007335 0.001200 NO Predicted change in Energy=-2.578257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821651 0.779502 1.653535 2 1 0 -1.303766 0.976481 2.571459 3 6 0 -3.218132 0.755193 1.643636 4 1 0 -3.755877 0.934904 2.553628 5 6 0 -3.229511 2.842615 -0.185013 6 1 0 -3.862282 2.767675 -1.038527 7 6 0 -1.859602 2.868299 -0.175102 8 1 0 -1.210878 2.814473 -1.017981 9 6 0 -1.151311 0.847031 0.459992 10 1 0 -0.095577 1.044407 0.463336 11 6 0 -3.871721 0.799816 0.440254 12 1 0 -4.933865 0.958236 0.425971 13 6 0 -1.710303 0.154570 -0.769212 14 1 0 -1.324168 0.609183 -1.671555 15 1 0 -1.341653 -0.865705 -0.750750 16 6 0 -3.270227 0.124466 -0.778908 17 1 0 -3.662229 0.559174 -1.688536 18 1 0 -3.599423 -0.909186 -0.758973 19 6 0 -1.418783 3.539225 1.069568 20 6 0 -3.712344 3.495634 1.053233 21 8 0 -0.333682 3.840988 1.458824 22 8 0 -4.813450 3.756270 1.427314 23 8 0 -2.575734 3.782982 1.807491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072189 0.000000 3 C 1.396728 2.138836 0.000000 4 H 2.139053 2.452528 1.072171 0.000000 5 C 3.101413 3.845658 2.775142 3.378842 0.000000 6 H 3.919720 4.773508 3.414529 4.034098 1.065130 7 C 2.776406 3.381055 3.101392 3.844456 1.370186 8 H 3.413378 4.033723 3.918406 4.771393 2.183920 9 C 1.370570 2.120918 2.383526 3.342873 2.952508 10 H 2.113310 2.430744 3.350687 4.216527 3.670892 11 C 2.382279 3.341802 1.370146 2.120853 2.230788 12 H 3.350334 4.216761 2.113687 2.432103 2.613236 13 C 2.504525 3.464231 2.907943 3.979267 3.142431 14 H 3.366411 4.258931 3.820852 4.885845 3.290647 15 H 2.952574 3.798968 3.446965 4.470971 4.199488 16 C 2.905895 3.977168 2.503848 3.463880 2.782571 17 H 3.821742 4.887131 3.367345 4.259800 2.768019 18 H 3.439816 4.462909 2.947554 3.794532 3.813433 19 C 2.849454 2.972635 3.364230 3.800911 2.310406 20 C 3.363400 3.801630 2.846549 2.968235 1.480815 21 O 3.409495 3.222486 4.228042 4.621183 3.476317 22 O 4.226486 4.621058 3.405628 3.216699 2.437873 23 O 3.100522 3.174586 3.099521 3.171908 2.298214 6 7 8 9 10 6 H 0.000000 7 C 2.183198 0.000000 8 H 2.651897 1.064981 0.000000 9 C 3.644694 2.233953 2.461459 0.000000 10 H 4.406054 2.616480 2.563460 1.074030 0.000000 11 C 2.461575 2.950578 3.642167 2.720892 3.784128 12 H 2.562638 3.668885 4.403549 3.784341 4.839199 13 C 3.395860 2.782011 2.717793 1.517537 2.217729 14 H 3.391436 2.762185 2.302889 2.151731 2.501323 15 H 4.431460 3.813454 3.692184 2.106085 2.583648 16 C 2.721118 3.143734 3.396205 2.558668 3.530986 17 H 2.310846 3.297273 3.397814 3.317190 4.193687 18 H 3.696830 4.199675 4.431463 3.250143 4.193745 19 C 3.318138 1.481103 2.219538 2.773270 2.888339 20 C 2.219879 2.309764 3.318319 3.731745 4.408797 21 O 4.454187 2.438088 2.820952 3.260361 2.978012 22 O 2.821775 3.475838 4.454770 4.776049 5.526461 23 O 3.284185 2.297862 3.283921 3.530516 3.931631 11 12 13 14 15 11 C 0.000000 12 H 1.073988 0.000000 13 C 2.559469 3.530679 0.000000 14 H 3.314530 4.189435 1.081664 0.000000 15 H 3.254796 4.197073 1.084990 1.738816 0.000000 16 C 1.517976 2.216889 1.560245 2.195202 2.168093 17 H 2.152566 2.499489 2.195194 2.338658 2.880068 18 H 2.105465 2.583040 2.168053 2.883580 2.258203 19 C 3.730590 4.408120 3.862899 4.013459 4.766856 20 C 2.769220 2.885127 4.300255 4.632435 5.281648 21 O 4.775346 5.526185 4.522047 4.607049 5.296337 22 O 3.256034 2.974253 5.237031 5.628698 6.177377 23 O 3.528200 3.930466 4.533624 4.872698 5.447738 16 17 18 19 20 16 C 0.000000 17 H 1.081692 0.000000 18 H 1.084990 1.738997 0.000000 19 C 4.301777 4.639062 5.280825 0.000000 20 C 3.862251 4.017786 4.764376 2.294034 0.000000 21 O 5.238633 5.635194 6.176394 1.191648 3.420399 22 O 4.520947 4.610342 5.293411 3.420359 1.191764 23 O 4.533930 4.878075 5.445284 1.393731 1.394043 21 22 23 21 O 0.000000 22 O 4.480680 0.000000 23 O 2.269743 2.269938 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818193 -0.697374 -1.434394 2 1 0 0.274977 -1.224918 -2.193474 3 6 0 0.817230 0.699353 -1.433368 4 1 0 0.272458 1.227607 -2.190812 5 6 0 -0.345607 0.684709 1.086356 6 1 0 0.057711 1.324449 1.836402 7 6 0 -0.346423 -0.685476 1.085915 8 1 0 0.058237 -1.327445 1.833117 9 6 0 1.255082 -1.360831 -0.317517 10 1 0 1.094011 -2.420004 -0.241688 11 6 0 1.253264 1.360059 -0.315047 12 1 0 1.093705 2.419191 -0.236124 13 6 0 2.376654 -0.781020 0.524393 14 1 0 2.336024 -1.169372 1.533119 15 1 0 3.308157 -1.131019 0.091950 16 6 0 2.377719 0.779224 0.523095 17 1 0 2.343081 1.169274 1.531420 18 1 0 3.307252 1.127173 0.084800 19 6 0 -1.456918 -1.146846 0.221274 20 6 0 -1.455119 1.147186 0.221537 21 8 0 -1.869738 -2.239879 -0.012999 22 8 0 -1.866772 2.240799 -0.012674 23 8 0 -2.002247 0.000475 -0.352099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361530 0.8950661 0.6725290 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6464797871 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001113 0.000186 0.001056 Ang= 0.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610366163 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012375 -0.000054772 -0.000045254 2 1 -0.000001605 0.000059266 -0.000003058 3 6 0.000324262 0.000081025 0.000102916 4 1 0.000018929 -0.000009829 0.000018315 5 6 0.000561461 0.000286594 -0.000123124 6 1 0.000004760 -0.000145472 0.000045905 7 6 -0.000209405 0.000263710 0.000170780 8 1 -0.000097842 -0.000000862 -0.000120878 9 6 -0.000153926 -0.000073827 0.000314463 10 1 -0.000005433 -0.000012543 -0.000065367 11 6 -0.000231274 -0.000419379 -0.000452933 12 1 -0.000020542 0.000093120 0.000099931 13 6 -0.000035178 -0.000017062 -0.000056797 14 1 -0.000020254 -0.000031800 -0.000030434 15 1 0.000015065 0.000008432 0.000025180 16 6 0.000026734 -0.000010635 0.000109931 17 1 0.000022301 0.000036415 0.000032188 18 1 -0.000002582 0.000001417 -0.000042634 19 6 -0.000208680 -0.000471681 -0.000529173 20 6 -0.000028455 0.000023985 -0.000220083 21 8 0.000038541 0.000131571 0.000182268 22 8 0.000184260 0.000041307 0.000117239 23 8 -0.000193512 0.000221020 0.000470620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561461 RMS 0.000184594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401403 RMS 0.000078098 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 26 27 31 33 34 38 39 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08915 -0.00059 0.00513 0.01055 0.01234 Eigenvalues --- 0.01510 0.01794 0.01827 0.01943 0.02495 Eigenvalues --- 0.02658 0.02942 0.03363 0.03856 0.03984 Eigenvalues --- 0.04110 0.04548 0.04696 0.04873 0.05145 Eigenvalues --- 0.05475 0.05709 0.05963 0.06252 0.06913 Eigenvalues --- 0.07204 0.08129 0.08323 0.09179 0.10019 Eigenvalues --- 0.11661 0.12867 0.13270 0.13372 0.15580 Eigenvalues --- 0.15954 0.18784 0.20913 0.22685 0.25279 Eigenvalues --- 0.26566 0.28051 0.28690 0.29884 0.31258 Eigenvalues --- 0.33548 0.37796 0.38008 0.39751 0.39820 Eigenvalues --- 0.39950 0.40164 0.40500 0.40555 0.40706 Eigenvalues --- 0.40999 0.41114 0.42753 0.45799 0.59400 Eigenvalues --- 0.62557 0.72866 0.85718 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D19 D35 1 0.58596 0.56846 -0.16215 0.13752 -0.13097 D23 R2 D16 D36 R5 1 -0.12294 0.11196 -0.10631 -0.10618 -0.09946 RFO step: Lambda0=9.742687338D-07 Lambda=-5.92221493D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07213488 RMS(Int)= 0.00247338 Iteration 2 RMS(Cart)= 0.00332056 RMS(Int)= 0.00067773 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00067772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02614 0.00001 0.00000 0.00020 0.00020 2.02634 R2 2.63943 -0.00016 0.00000 -0.00356 -0.00317 2.63626 R3 2.59000 -0.00017 0.00000 -0.00202 -0.00178 2.58822 R4 2.02611 0.00000 0.00000 0.00012 0.00012 2.02623 R5 2.58920 0.00024 0.00000 0.00933 0.00947 2.59867 R6 2.01280 -0.00003 0.00000 -0.00002 -0.00002 2.01278 R7 2.58928 -0.00040 0.00000 -0.00530 -0.00616 2.58312 R8 4.21558 0.00021 0.00000 -0.00965 -0.00982 4.20576 R9 2.79834 0.00013 0.00000 -0.00145 -0.00158 2.79676 R10 2.01252 0.00004 0.00000 0.00105 0.00105 2.01357 R11 4.22156 0.00015 0.00000 -0.01584 -0.01594 4.20562 R12 2.79888 -0.00015 0.00000 -0.00803 -0.00815 2.79072 R13 2.02962 -0.00001 0.00000 0.00007 0.00007 2.02969 R14 2.86773 0.00008 0.00000 0.00340 0.00356 2.87129 R15 2.02954 0.00003 0.00000 0.00030 0.00030 2.02984 R16 2.86856 -0.00012 0.00000 -0.00636 -0.00647 2.86209 R17 2.04405 0.00000 0.00000 0.00030 0.00030 2.04435 R18 2.05033 0.00000 0.00000 -0.00021 -0.00021 2.05012 R19 2.94844 -0.00007 0.00000 0.00062 0.00067 2.94911 R20 2.04410 -0.00002 0.00000 -0.00051 -0.00051 2.04359 R21 2.05033 0.00000 0.00000 -0.00003 -0.00003 2.05030 R22 2.25189 0.00013 0.00000 -0.00040 -0.00040 2.25149 R23 2.63377 0.00016 0.00000 0.00283 0.00316 2.63693 R24 2.25211 -0.00012 0.00000 0.00237 0.00237 2.25448 R25 2.63436 -0.00008 0.00000 0.00205 0.00238 2.63674 A1 2.08541 0.00003 0.00000 0.00173 0.00198 2.08739 A2 2.09468 0.00001 0.00000 -0.00345 -0.00314 2.09154 A3 2.07567 -0.00004 0.00000 -0.00331 -0.00414 2.07152 A4 2.08579 -0.00004 0.00000 -0.00425 -0.00384 2.08194 A5 2.07441 0.00003 0.00000 0.00089 0.00002 2.07443 A6 2.09524 0.00001 0.00000 0.00253 0.00294 2.09817 A7 2.21564 0.00001 0.00000 -0.00301 -0.00325 2.21239 A8 1.55994 -0.00006 0.00000 0.01425 0.01497 1.57491 A9 2.10294 0.00000 0.00000 0.00135 0.00157 2.10451 A10 1.87860 0.00000 0.00000 0.01253 0.01067 1.88927 A11 1.88776 0.00000 0.00000 0.00089 0.00100 1.88876 A12 1.64645 0.00005 0.00000 -0.02865 -0.02769 1.61876 A13 2.21723 -0.00008 0.00000 -0.01393 -0.01413 2.20310 A14 1.87768 0.00003 0.00000 -0.01069 -0.01274 1.86494 A15 1.88824 0.00000 0.00000 -0.00184 -0.00170 1.88654 A16 1.55694 0.00003 0.00000 -0.01340 -0.01310 1.54384 A17 2.10215 0.00008 0.00000 0.01437 0.01449 2.11665 A18 1.64746 -0.00005 0.00000 0.03432 0.03539 1.68284 A19 1.70831 0.00000 0.00000 -0.00730 -0.00708 1.70123 A20 2.07957 0.00000 0.00000 0.00923 0.00933 2.08890 A21 2.09756 0.00005 0.00000 0.01595 0.01506 2.11262 A22 1.71759 -0.00001 0.00000 -0.00629 -0.00587 1.71172 A23 1.63664 0.00001 0.00000 -0.00878 -0.00959 1.62705 A24 2.03583 -0.00005 0.00000 -0.01644 -0.01586 2.01998 A25 1.70992 -0.00011 0.00000 0.00809 0.00831 1.71823 A26 2.08087 -0.00001 0.00000 -0.00861 -0.00841 2.07246 A27 2.09658 -0.00002 0.00000 -0.01994 -0.02102 2.07556 A28 1.71723 0.00000 0.00000 -0.01044 -0.01017 1.70706 A29 1.63907 0.00008 0.00000 0.02056 0.01991 1.65898 A30 2.03401 0.00005 0.00000 0.02136 0.02216 2.05617 A31 1.93097 0.00003 0.00000 -0.00443 -0.00342 1.92756 A32 1.86518 -0.00002 0.00000 0.00475 0.00574 1.87092 A33 1.96288 0.00001 0.00000 0.00025 -0.00301 1.95987 A34 1.86306 0.00000 0.00000 -0.00391 -0.00440 1.85866 A35 1.93889 -0.00004 0.00000 0.00403 0.00491 1.94380 A36 1.89828 0.00003 0.00000 -0.00084 0.00019 1.89847 A37 1.96340 -0.00003 0.00000 -0.00246 -0.00613 1.95727 A38 1.93157 -0.00001 0.00000 0.00666 0.00793 1.93950 A39 1.86384 0.00003 0.00000 -0.00420 -0.00325 1.86059 A40 1.93884 0.00000 0.00000 -0.00264 -0.00156 1.93729 A41 1.89823 0.00001 0.00000 -0.00033 0.00072 1.89895 A42 1.86331 0.00000 0.00000 0.00307 0.00252 1.86582 A43 2.29193 0.00011 0.00000 0.00577 0.00597 2.29790 A44 1.85157 0.00019 0.00000 0.00811 0.00766 1.85923 A45 2.13963 -0.00031 0.00000 -0.01378 -0.01358 2.12605 A46 2.29184 0.00014 0.00000 0.00715 0.00737 2.29921 A47 1.85197 0.00013 0.00000 0.00216 0.00168 1.85364 A48 2.13933 -0.00027 0.00000 -0.00938 -0.00917 2.13016 A49 1.93296 -0.00032 0.00000 -0.00991 -0.00978 1.92318 D1 0.00126 -0.00001 0.00000 0.00916 0.00911 0.01037 D2 2.89217 -0.00001 0.00000 0.00584 0.00565 2.89782 D3 -2.89101 0.00001 0.00000 0.03206 0.03215 -2.85885 D4 -0.00010 0.00001 0.00000 0.02875 0.02870 0.02860 D5 -1.76050 0.00004 0.00000 0.02181 0.02116 -1.73934 D6 0.05912 0.00003 0.00000 0.01256 0.01248 0.07160 D7 2.79391 0.00001 0.00000 0.03291 0.03348 2.82739 D8 1.13042 0.00002 0.00000 -0.00047 -0.00119 1.12923 D9 2.95004 0.00001 0.00000 -0.00971 -0.00987 2.94016 D10 -0.59836 -0.00001 0.00000 0.01064 0.01113 -0.58723 D11 -1.13174 -0.00001 0.00000 0.00138 0.00211 -1.12964 D12 -2.95229 0.00006 0.00000 0.01122 0.01146 -2.94083 D13 0.60065 0.00000 0.00000 0.02586 0.02533 0.62598 D14 1.75778 -0.00002 0.00000 -0.00295 -0.00239 1.75539 D15 -0.06277 0.00005 0.00000 0.00689 0.00697 -0.05580 D16 -2.79302 -0.00001 0.00000 0.02153 0.02084 -2.77217 D17 -0.00354 0.00004 0.00000 0.03151 0.03155 0.02801 D18 -1.79708 0.00001 0.00000 0.06551 0.06617 -1.73092 D19 2.72548 0.00005 0.00000 0.03197 0.03226 2.75774 D20 1.79405 -0.00004 0.00000 0.05979 0.05920 1.85325 D21 0.00050 -0.00006 0.00000 0.09380 0.09381 0.09432 D22 -1.76012 -0.00002 0.00000 0.06026 0.05991 -1.70021 D23 -2.72947 0.00002 0.00000 0.03297 0.03270 -2.69677 D24 1.76016 -0.00001 0.00000 0.06697 0.06732 1.82748 D25 -0.00045 0.00004 0.00000 0.03343 0.03341 0.03296 D26 -3.05298 -0.00001 0.00000 -0.08038 -0.08049 -3.13347 D27 -0.93652 -0.00005 0.00000 -0.08992 -0.08973 -1.02624 D28 1.11543 0.00001 0.00000 -0.06553 -0.06467 1.05076 D29 0.98132 0.00000 0.00000 -0.08586 -0.08592 0.89540 D30 3.09779 -0.00004 0.00000 -0.09540 -0.09516 3.00263 D31 -1.13345 0.00002 0.00000 -0.07101 -0.07010 -1.20355 D32 -0.94927 -0.00002 0.00000 -0.07878 -0.07877 -1.02805 D33 1.16720 -0.00006 0.00000 -0.08832 -0.08802 1.07918 D34 -3.06405 0.00000 0.00000 -0.06393 -0.06295 -3.12700 D35 0.30730 -0.00003 0.00000 -0.01804 -0.01778 0.28953 D36 -2.84464 -0.00007 0.00000 -0.02734 -0.02732 -2.87196 D37 3.06505 -0.00001 0.00000 -0.02061 -0.02020 3.04485 D38 -0.08690 -0.00005 0.00000 -0.02992 -0.02973 -0.11663 D39 -1.29550 0.00001 0.00000 -0.01781 -0.01893 -1.31443 D40 1.83574 -0.00003 0.00000 -0.02712 -0.02846 1.80728 D41 -0.98121 -0.00005 0.00000 -0.08739 -0.08723 -1.06844 D42 -3.09600 -0.00004 0.00000 -0.09355 -0.09370 3.09348 D43 1.13380 0.00001 0.00000 -0.07402 -0.07482 1.05898 D44 3.05279 0.00002 0.00000 -0.06456 -0.06438 2.98841 D45 0.93800 0.00003 0.00000 -0.07072 -0.07086 0.86714 D46 -1.11538 0.00008 0.00000 -0.05120 -0.05198 -1.16735 D47 0.95008 -0.00006 0.00000 -0.07889 -0.07882 0.87126 D48 -1.16471 -0.00006 0.00000 -0.08505 -0.08530 -1.25001 D49 3.06510 -0.00001 0.00000 -0.06552 -0.06642 2.99868 D50 -3.06480 0.00003 0.00000 -0.01408 -0.01446 -3.07926 D51 0.08765 -0.00002 0.00000 -0.02485 -0.02511 0.06254 D52 -0.30357 0.00000 0.00000 -0.02123 -0.02155 -0.32512 D53 2.84889 -0.00005 0.00000 -0.03200 -0.03220 2.81669 D54 1.29625 0.00001 0.00000 -0.01522 -0.01396 1.28229 D55 -1.83448 -0.00004 0.00000 -0.02599 -0.02461 -1.85909 D56 2.73994 0.00001 0.00000 -0.10288 -0.10334 2.63660 D57 -1.52141 0.00001 0.00000 -0.10714 -0.10711 -1.62852 D58 0.56044 0.00004 0.00000 -0.10497 -0.10493 0.45550 D59 0.97057 -0.00001 0.00000 -0.09195 -0.09180 0.87877 D60 2.99240 -0.00001 0.00000 -0.09621 -0.09557 2.89684 D61 -1.20893 0.00002 0.00000 -0.09404 -0.09339 -1.30232 D62 -0.79861 0.00001 0.00000 -0.07746 -0.07777 -0.87639 D63 1.22322 0.00001 0.00000 -0.08172 -0.08155 1.14168 D64 -2.97811 0.00003 0.00000 -0.07955 -0.07937 -3.05748 D65 -0.56771 0.00003 0.00000 -0.11948 -0.11928 -0.68699 D66 -2.74800 0.00006 0.00000 -0.11929 -0.11871 -2.86671 D67 1.51351 0.00005 0.00000 -0.12401 -0.12397 1.38954 D68 1.20483 -0.00006 0.00000 -0.10130 -0.10195 1.10288 D69 -0.97545 -0.00003 0.00000 -0.10110 -0.10138 -1.07683 D70 -2.99714 -0.00004 0.00000 -0.10583 -0.10664 -3.10377 D71 2.97457 -0.00001 0.00000 -0.09870 -0.09870 2.87587 D72 0.79428 0.00002 0.00000 -0.09851 -0.09812 0.69616 D73 -1.22740 0.00001 0.00000 -0.10323 -0.10339 -1.33079 D74 0.00427 0.00002 0.00000 0.14993 0.14973 0.15401 D75 2.18057 -0.00001 0.00000 0.15484 0.15437 2.33494 D76 -2.05678 -0.00001 0.00000 0.15685 0.15697 -1.89981 D77 -2.17088 0.00000 0.00000 0.15249 0.15275 -2.01813 D78 0.00542 -0.00003 0.00000 0.15740 0.15738 0.16280 D79 2.05125 -0.00002 0.00000 0.15941 0.15999 2.21124 D80 2.06671 0.00001 0.00000 0.15543 0.15515 2.22186 D81 -2.04018 -0.00002 0.00000 0.16033 0.15979 -1.88039 D82 0.00566 -0.00002 0.00000 0.16234 0.16239 0.16805 D83 -0.14638 0.00002 0.00000 0.00640 0.00680 -0.13958 D84 3.00489 -0.00003 0.00000 -0.00333 -0.00269 3.00220 D85 0.14616 0.00000 0.00000 0.01287 0.01247 0.15863 D86 -3.00466 -0.00004 0.00000 0.00469 0.00419 -3.00047 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.277365 0.001800 NO RMS Displacement 0.072159 0.001200 NO Predicted change in Energy=-1.874584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795799 0.754810 1.639745 2 1 0 -1.254468 0.939290 2.546796 3 6 0 -3.190653 0.773555 1.653817 4 1 0 -3.703171 0.982260 2.572213 5 6 0 -3.180004 2.834177 -0.216261 6 1 0 -3.762777 2.740769 -1.102899 7 6 0 -1.816044 2.870392 -0.133841 8 1 0 -1.134521 2.833998 -0.952114 9 6 0 -1.149422 0.824464 0.434246 10 1 0 -0.089845 0.998339 0.408092 11 6 0 -3.865774 0.826760 0.456973 12 1 0 -4.920676 1.028897 0.467515 13 6 0 -1.745098 0.191411 -0.811967 14 1 0 -1.428979 0.728231 -1.696405 15 1 0 -1.330571 -0.807825 -0.893563 16 6 0 -3.300266 0.085414 -0.736540 17 1 0 -3.756774 0.422798 -1.656997 18 1 0 -3.574088 -0.957048 -0.612198 19 6 0 -1.450743 3.522668 1.139734 20 6 0 -3.733870 3.503823 0.981717 21 8 0 -0.393842 3.818366 1.603467 22 8 0 -4.852248 3.781651 1.290479 23 8 0 -2.646536 3.779035 1.811677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072293 0.000000 3 C 1.395051 2.138619 0.000000 4 H 2.135251 2.449212 1.072233 0.000000 5 C 3.112001 3.864294 2.782708 3.388050 0.000000 6 H 3.916009 4.780922 3.434637 4.074598 1.065119 7 C 2.760743 3.351169 3.079285 3.801186 1.366928 8 H 3.387926 3.980788 3.906914 4.737908 2.173817 9 C 1.369629 2.118274 2.378354 3.334282 2.930081 10 H 2.118149 2.435957 3.349234 4.211865 3.648178 11 C 2.385146 3.346481 1.375155 2.127171 2.225590 12 H 3.348746 4.215746 2.113170 2.431922 2.599331 13 C 2.516124 3.475820 2.916952 3.989005 3.065621 14 H 3.356362 4.252029 3.785438 4.843303 3.113186 15 H 3.012626 3.859309 3.528429 4.565658 4.140449 16 C 2.891063 3.961652 2.489851 3.451741 2.800153 17 H 3.850216 4.919367 3.377130 4.266390 2.867601 18 H 3.341260 4.353846 2.876949 3.730690 3.832161 19 C 2.833745 2.948252 3.293811 3.684983 2.302843 20 C 3.427272 3.895348 2.863767 2.981425 1.479981 21 O 3.369299 3.149544 4.134678 4.464709 3.470264 22 O 4.315743 4.754090 3.455655 3.286307 2.442206 23 O 3.146307 3.246907 3.058413 3.084938 2.299973 6 7 8 9 10 6 H 0.000000 7 C 2.178451 0.000000 8 H 2.634228 1.065536 0.000000 9 C 3.586735 2.225518 2.441402 0.000000 10 H 4.337003 2.603466 2.512201 1.074067 0.000000 11 C 2.471283 2.954130 3.670732 2.716448 3.780142 12 H 2.595656 3.659436 4.428171 3.776937 4.831293 13 C 3.264184 2.764385 2.715826 1.519419 2.208968 14 H 3.138339 2.679604 2.252760 2.151067 2.509014 15 H 4.307199 3.787102 3.647566 2.111933 2.548713 16 C 2.720119 3.212828 3.505943 2.557942 3.528515 17 H 2.383285 3.475220 3.631384 3.366441 4.247613 18 H 3.735002 4.238967 4.520957 3.185567 4.123649 19 C 3.314555 1.476788 2.224880 2.805141 2.959659 20 C 2.220070 2.307328 3.308320 3.762720 4.459307 21 O 4.453690 2.437119 2.837002 3.301731 3.077968 22 O 2.828187 3.475287 4.443958 4.815498 5.586226 23 O 3.289186 2.302257 3.289046 3.587221 4.029763 11 12 13 14 15 11 C 0.000000 12 H 1.074145 0.000000 13 C 2.551694 3.524592 0.000000 14 H 3.253416 4.118846 1.081822 0.000000 15 H 3.305006 4.256164 1.084879 1.736004 0.000000 16 C 1.514552 2.228371 1.560599 2.199152 2.168462 17 H 2.154980 2.497113 2.194187 2.348079 2.825549 18 H 2.100043 2.631170 2.168887 2.935501 2.266010 19 C 3.683267 4.325645 3.872087 3.981587 4.785594 20 C 2.731194 2.792520 4.259647 4.493192 5.280419 21 O 4.724243 5.437256 4.562348 4.637844 5.339875 22 O 3.224786 2.873953 5.192734 5.473904 6.183489 23 O 3.469538 3.813364 4.535101 4.805880 5.485378 16 17 18 19 20 16 C 0.000000 17 H 1.081420 0.000000 18 H 1.084973 1.740390 0.000000 19 C 4.330803 4.769557 5.257920 0.000000 20 C 3.850447 4.056605 4.739775 2.288667 0.000000 21 O 5.278055 5.785311 6.150424 1.191438 3.411935 22 O 4.492174 4.601040 5.263948 3.414680 1.193018 23 O 4.534712 4.952641 5.400556 1.395404 1.395303 21 22 23 21 O 0.000000 22 O 4.469530 0.000000 23 O 2.262638 2.266456 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852160 -0.800587 -1.390822 2 1 0 0.330276 -1.397582 -2.112659 3 6 0 0.786005 0.590641 -1.470028 4 1 0 0.204667 1.044647 -2.248236 5 6 0 -0.329928 0.680787 1.077527 6 1 0 0.099250 1.317296 1.815863 7 6 0 -0.354274 -0.685870 1.089714 8 1 0 0.034227 -1.315820 1.856263 9 6 0 1.300945 -1.372478 -0.230040 10 1 0 1.185897 -2.429596 -0.078760 11 6 0 1.205232 1.337326 -0.394034 12 1 0 0.983765 2.388252 -0.376879 13 6 0 2.368870 -0.697541 0.614134 14 1 0 2.250102 -0.962514 1.656258 15 1 0 3.326662 -1.099703 0.301302 16 6 0 2.386486 0.850768 0.419457 17 1 0 2.440382 1.360478 1.371697 18 1 0 3.278246 1.123343 -0.135189 19 6 0 -1.458063 -1.132667 0.216258 20 6 0 -1.447232 1.155925 0.231229 21 8 0 -1.884376 -2.217877 -0.028898 22 8 0 -1.861500 2.251471 0.004394 23 8 0 -2.003459 0.018078 -0.354251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2408994 0.8945588 0.6733797 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2122186000 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.016536 -0.000531 -0.002063 Ang= 1.91 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609719767 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001077732 0.000432506 0.000624459 2 1 -0.000057001 -0.000836637 0.000104796 3 6 -0.002187318 0.001121929 -0.001419877 4 1 -0.000268725 -0.000122170 -0.000189369 5 6 -0.005325717 0.000587114 0.000557146 6 1 -0.000159665 0.000504539 -0.000129346 7 6 0.002157050 -0.002749918 -0.002542938 8 1 0.001013712 0.000521879 0.001458796 9 6 0.002054196 0.001487061 -0.004384983 10 1 0.000143496 -0.000262749 0.001506943 11 6 0.001234133 0.000037223 0.005722009 12 1 0.000102093 -0.000988884 -0.001220038 13 6 -0.000373521 -0.001175083 0.000820594 14 1 -0.000326629 -0.000057138 -0.000051612 15 1 -0.000312820 -0.000275675 0.000353140 16 6 0.000981958 0.000308069 -0.001404644 17 1 0.000077792 0.000616911 -0.000072243 18 1 0.000082528 -0.000021412 -0.000254714 19 6 0.002077780 0.004573678 0.004016570 20 6 -0.003152502 0.000375911 0.004172717 21 8 0.001947948 -0.001071576 -0.000978113 22 8 0.001083356 -0.000971823 -0.002197029 23 8 0.000285587 -0.002033755 -0.004492264 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722009 RMS 0.001861218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004676944 RMS 0.000838602 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 28 30 33 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08826 0.00108 0.00415 0.01096 0.01304 Eigenvalues --- 0.01557 0.01767 0.01844 0.01947 0.02494 Eigenvalues --- 0.02692 0.02940 0.03420 0.03833 0.04044 Eigenvalues --- 0.04102 0.04645 0.04749 0.04882 0.05197 Eigenvalues --- 0.05517 0.05669 0.05997 0.06264 0.06925 Eigenvalues --- 0.07230 0.08126 0.08415 0.09193 0.10034 Eigenvalues --- 0.11667 0.12857 0.13262 0.13267 0.15587 Eigenvalues --- 0.15953 0.18788 0.20814 0.22669 0.25128 Eigenvalues --- 0.26482 0.28068 0.28580 0.29938 0.31278 Eigenvalues --- 0.33676 0.37798 0.38016 0.39768 0.39834 Eigenvalues --- 0.39946 0.40164 0.40501 0.40558 0.40709 Eigenvalues --- 0.40999 0.41156 0.42754 0.45803 0.59392 Eigenvalues --- 0.62588 0.73216 0.85717 Eigenvectors required to have negative eigenvalues: R11 R8 R7 D23 D19 1 0.57942 0.57342 -0.16323 -0.13201 0.13152 D35 D20 R2 D7 D10 1 -0.12283 -0.11296 0.11254 0.10733 0.10423 RFO step: Lambda0=5.128723268D-06 Lambda=-1.01515886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03923266 RMS(Int)= 0.00074416 Iteration 2 RMS(Cart)= 0.00099286 RMS(Int)= 0.00021541 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00021541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02634 -0.00008 0.00000 -0.00011 -0.00011 2.02623 R2 2.63626 0.00087 0.00000 0.00236 0.00255 2.63881 R3 2.58822 0.00212 0.00000 0.00386 0.00400 2.59222 R4 2.02623 -0.00006 0.00000 -0.00020 -0.00020 2.02603 R5 2.59867 -0.00274 0.00000 -0.00994 -0.00990 2.58876 R6 2.01278 0.00015 0.00000 -0.00013 -0.00013 2.01265 R7 2.58312 0.00468 0.00000 0.00781 0.00753 2.59065 R8 4.20576 -0.00005 0.00000 0.02274 0.02270 4.22846 R9 2.79676 -0.00061 0.00000 0.00037 0.00032 2.79708 R10 2.01357 -0.00049 0.00000 -0.00102 -0.00102 2.01255 R11 4.20562 -0.00034 0.00000 -0.00098 -0.00102 4.20460 R12 2.79072 0.00178 0.00000 0.01044 0.01039 2.80112 R13 2.02969 0.00006 0.00000 0.00012 0.00012 2.02982 R14 2.87129 -0.00021 0.00000 -0.00191 -0.00187 2.86942 R15 2.02984 -0.00030 0.00000 -0.00054 -0.00054 2.02930 R16 2.86209 0.00132 0.00000 0.00594 0.00585 2.86794 R17 2.04435 -0.00008 0.00000 -0.00013 -0.00013 2.04422 R18 2.05012 0.00011 0.00000 0.00006 0.00006 2.05019 R19 2.94911 -0.00053 0.00000 -0.00182 -0.00188 2.94723 R20 2.04359 0.00022 0.00000 0.00036 0.00036 2.04395 R21 2.05030 -0.00003 0.00000 0.00016 0.00016 2.05046 R22 2.25149 0.00108 0.00000 0.00055 0.00055 2.25204 R23 2.63693 0.00034 0.00000 -0.00445 -0.00432 2.63262 R24 2.25448 -0.00181 0.00000 -0.00297 -0.00297 2.25151 R25 2.63674 0.00058 0.00000 -0.00137 -0.00124 2.63550 A1 2.08739 -0.00033 0.00000 -0.00181 -0.00178 2.08560 A2 2.09154 -0.00009 0.00000 0.00106 0.00112 2.09267 A3 2.07152 0.00053 0.00000 0.00523 0.00497 2.07650 A4 2.08194 0.00046 0.00000 0.00382 0.00395 2.08589 A5 2.07443 -0.00017 0.00000 -0.00100 -0.00131 2.07312 A6 2.09817 -0.00020 0.00000 -0.00093 -0.00080 2.09737 A7 2.21239 -0.00022 0.00000 0.00318 0.00311 2.21550 A8 1.57491 0.00034 0.00000 -0.00912 -0.00892 1.56600 A9 2.10451 0.00001 0.00000 0.00011 0.00019 2.10470 A10 1.88927 -0.00019 0.00000 -0.00841 -0.00891 1.88036 A11 1.88876 0.00028 0.00000 0.00013 0.00009 1.88885 A12 1.61876 -0.00038 0.00000 0.01119 0.01146 1.63022 A13 2.20310 0.00099 0.00000 0.01511 0.01500 2.21811 A14 1.86494 -0.00063 0.00000 0.01059 0.00999 1.87494 A15 1.88654 0.00015 0.00000 0.00020 0.00021 1.88675 A16 1.54384 -0.00008 0.00000 0.00799 0.00789 1.55173 A17 2.11665 -0.00114 0.00000 -0.01779 -0.01770 2.09895 A18 1.68284 0.00062 0.00000 -0.01678 -0.01644 1.66640 A19 1.70123 -0.00022 0.00000 0.00507 0.00518 1.70641 A20 2.08890 -0.00005 0.00000 -0.01129 -0.01129 2.07761 A21 2.11262 -0.00093 0.00000 -0.01001 -0.01030 2.10232 A22 1.71172 0.00006 0.00000 0.00983 0.00991 1.72163 A23 1.62705 0.00049 0.00000 0.00757 0.00731 1.63436 A24 2.01998 0.00086 0.00000 0.01314 0.01318 2.03316 A25 1.71823 0.00064 0.00000 -0.00692 -0.00683 1.71140 A26 2.07246 0.00023 0.00000 0.00943 0.00954 2.08201 A27 2.07556 0.00023 0.00000 0.01490 0.01447 2.09003 A28 1.70706 -0.00001 0.00000 0.00620 0.00618 1.71324 A29 1.65898 -0.00059 0.00000 -0.01521 -0.01530 1.64368 A30 2.05617 -0.00048 0.00000 -0.01782 -0.01762 2.03855 A31 1.92756 -0.00017 0.00000 0.00099 0.00132 1.92887 A32 1.87092 0.00038 0.00000 -0.00212 -0.00180 1.86913 A33 1.95987 0.00001 0.00000 0.00315 0.00210 1.96197 A34 1.85866 0.00017 0.00000 0.00401 0.00385 1.86251 A35 1.94380 0.00006 0.00000 -0.00578 -0.00544 1.93835 A36 1.89847 -0.00043 0.00000 -0.00007 0.00021 1.89868 A37 1.95727 0.00061 0.00000 0.00711 0.00591 1.96318 A38 1.93950 -0.00005 0.00000 -0.00559 -0.00518 1.93432 A39 1.86059 -0.00030 0.00000 -0.00030 0.00001 1.86060 A40 1.93729 -0.00009 0.00000 0.00093 0.00132 1.93861 A41 1.89895 -0.00041 0.00000 -0.00204 -0.00172 1.89723 A42 1.86582 0.00021 0.00000 -0.00049 -0.00068 1.86515 A43 2.29790 -0.00112 0.00000 -0.00735 -0.00729 2.29062 A44 1.85923 -0.00245 0.00000 -0.00708 -0.00726 1.85197 A45 2.12605 0.00357 0.00000 0.01443 0.01449 2.14054 A46 2.29921 -0.00139 0.00000 -0.00656 -0.00649 2.29272 A47 1.85364 -0.00151 0.00000 -0.00208 -0.00226 1.85138 A48 2.13016 0.00291 0.00000 0.00881 0.00888 2.13904 A49 1.92318 0.00357 0.00000 0.01020 0.01024 1.93342 D1 0.01037 0.00020 0.00000 0.00055 0.00053 0.01090 D2 2.89782 0.00059 0.00000 0.00862 0.00853 2.90636 D3 -2.85885 -0.00029 0.00000 -0.01788 -0.01783 -2.87668 D4 0.02860 0.00011 0.00000 -0.00981 -0.00982 0.01878 D5 -1.73934 -0.00014 0.00000 -0.01719 -0.01738 -1.75671 D6 0.07160 -0.00022 0.00000 -0.00552 -0.00564 0.06596 D7 2.82739 -0.00038 0.00000 -0.02715 -0.02694 2.80046 D8 1.12923 0.00030 0.00000 0.00083 0.00059 1.12982 D9 2.94016 0.00023 0.00000 0.01250 0.01233 2.95249 D10 -0.58723 0.00006 0.00000 -0.00913 -0.00897 -0.59620 D11 -1.12964 -0.00024 0.00000 -0.00310 -0.00288 -1.13252 D12 -2.94083 -0.00067 0.00000 -0.00894 -0.00876 -2.94959 D13 0.62598 -0.00050 0.00000 -0.02119 -0.02133 0.60465 D14 1.75539 0.00026 0.00000 0.00576 0.00589 1.76128 D15 -0.05580 -0.00017 0.00000 -0.00009 0.00001 -0.05579 D16 -2.77217 0.00000 0.00000 -0.01234 -0.01257 -2.78474 D17 0.02801 0.00007 0.00000 -0.00599 -0.00591 0.02211 D18 -1.73092 0.00025 0.00000 -0.03180 -0.03163 -1.76254 D19 2.75774 -0.00024 0.00000 -0.01736 -0.01729 2.74045 D20 1.85325 0.00025 0.00000 -0.02389 -0.02397 1.82927 D21 0.09432 0.00043 0.00000 -0.04971 -0.04969 0.04462 D22 -1.70021 -0.00006 0.00000 -0.03526 -0.03536 -1.73557 D23 -2.69677 -0.00014 0.00000 -0.01455 -0.01455 -2.71132 D24 1.82748 0.00004 0.00000 -0.04037 -0.04027 1.78721 D25 0.03296 -0.00046 0.00000 -0.02592 -0.02594 0.00702 D26 -3.13347 0.00022 0.00000 0.04506 0.04502 -3.08845 D27 -1.02624 0.00062 0.00000 0.05474 0.05482 -0.97143 D28 1.05076 0.00000 0.00000 0.03444 0.03471 1.08547 D29 0.89540 0.00037 0.00000 0.04782 0.04773 0.94314 D30 3.00263 0.00076 0.00000 0.05750 0.05752 3.06015 D31 -1.20355 0.00015 0.00000 0.03720 0.03741 -1.16614 D32 -1.02805 0.00024 0.00000 0.04501 0.04502 -0.98303 D33 1.07918 0.00064 0.00000 0.05469 0.05481 1.13399 D34 -3.12700 0.00002 0.00000 0.03439 0.03470 -3.09230 D35 0.28953 -0.00001 0.00000 0.00424 0.00434 0.29387 D36 -2.87196 0.00050 0.00000 0.01447 0.01449 -2.85747 D37 3.04485 0.00011 0.00000 0.01304 0.01317 3.05802 D38 -0.11663 0.00063 0.00000 0.02328 0.02332 -0.09332 D39 -1.31443 -0.00018 0.00000 0.00821 0.00791 -1.30652 D40 1.80728 0.00034 0.00000 0.01844 0.01806 1.82533 D41 -1.06844 0.00070 0.00000 0.04849 0.04859 -1.01985 D42 3.09348 0.00079 0.00000 0.05659 0.05659 -3.13312 D43 1.05898 -0.00019 0.00000 0.04047 0.04029 1.09927 D44 2.98841 -0.00019 0.00000 0.02742 0.02748 3.01589 D45 0.86714 -0.00011 0.00000 0.03552 0.03548 0.90262 D46 -1.16735 -0.00108 0.00000 0.01940 0.01919 -1.14817 D47 0.87126 0.00094 0.00000 0.04503 0.04502 0.91628 D48 -1.25001 0.00103 0.00000 0.05314 0.05302 -1.19699 D49 2.99868 0.00005 0.00000 0.03702 0.03672 3.03541 D50 -3.07926 -0.00045 0.00000 0.00742 0.00731 -3.07195 D51 0.06254 0.00019 0.00000 0.01946 0.01936 0.08190 D52 -0.32512 -0.00017 0.00000 0.00573 0.00569 -0.31943 D53 2.81669 0.00047 0.00000 0.01777 0.01774 2.83443 D54 1.28229 -0.00004 0.00000 0.00247 0.00285 1.28515 D55 -1.85909 0.00059 0.00000 0.01451 0.01490 -1.84418 D56 2.63660 -0.00021 0.00000 0.05397 0.05383 2.69043 D57 -1.62852 0.00012 0.00000 0.05806 0.05808 -1.57045 D58 0.45550 -0.00017 0.00000 0.05844 0.05841 0.51391 D59 0.87877 -0.00010 0.00000 0.04498 0.04503 0.92380 D60 2.89684 0.00023 0.00000 0.04907 0.04928 2.94612 D61 -1.30232 -0.00005 0.00000 0.04946 0.04961 -1.25271 D62 -0.87639 -0.00054 0.00000 0.02825 0.02808 -0.84830 D63 1.14168 -0.00022 0.00000 0.03234 0.03233 1.17401 D64 -3.05748 -0.00050 0.00000 0.03272 0.03266 -3.02482 D65 -0.68699 0.00026 0.00000 0.07061 0.07070 -0.61629 D66 -2.86671 -0.00004 0.00000 0.06829 0.06848 -2.79822 D67 1.38954 -0.00008 0.00000 0.07197 0.07197 1.46151 D68 1.10288 0.00070 0.00000 0.05685 0.05663 1.15951 D69 -1.07683 0.00040 0.00000 0.05453 0.05441 -1.02242 D70 -3.10377 0.00036 0.00000 0.05820 0.05790 -3.04588 D71 2.87587 0.00026 0.00000 0.05196 0.05208 2.92795 D72 0.69616 -0.00004 0.00000 0.04965 0.04986 0.74601 D73 -1.33079 -0.00008 0.00000 0.05332 0.05335 -1.27744 D74 0.15401 -0.00066 0.00000 -0.08585 -0.08592 0.06809 D75 2.33494 -0.00034 0.00000 -0.08714 -0.08726 2.24768 D76 -1.89981 -0.00039 0.00000 -0.08843 -0.08837 -1.98817 D77 -2.01813 -0.00049 0.00000 -0.08512 -0.08507 -2.10320 D78 0.16280 -0.00017 0.00000 -0.08641 -0.08642 0.07638 D79 2.21124 -0.00022 0.00000 -0.08770 -0.08752 2.12372 D80 2.22186 -0.00046 0.00000 -0.08661 -0.08673 2.13513 D81 -1.88039 -0.00014 0.00000 -0.08790 -0.08808 -1.96847 D82 0.16805 -0.00019 0.00000 -0.08919 -0.08918 0.07887 D83 -0.13958 -0.00009 0.00000 -0.00534 -0.00523 -0.14481 D84 3.00220 0.00047 0.00000 0.00525 0.00553 3.00773 D85 0.15863 -0.00010 0.00000 -0.00955 -0.00967 0.14896 D86 -3.00047 0.00030 0.00000 -0.00075 -0.00083 -3.00131 Item Value Threshold Converged? Maximum Force 0.004677 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.153863 0.001800 NO RMS Displacement 0.039213 0.001200 NO Predicted change in Energy=-5.927590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811755 0.769961 1.646222 2 1 0 -1.281982 0.955117 2.559864 3 6 0 -3.208138 0.764658 1.650101 4 1 0 -3.734477 0.955718 2.564388 5 6 0 -3.207642 2.842072 -0.201122 6 1 0 -3.818615 2.756964 -1.069336 7 6 0 -1.837693 2.868700 -0.157143 8 1 0 -1.167657 2.827368 -0.983918 9 6 0 -1.150848 0.840226 0.446242 10 1 0 -0.092044 1.021026 0.443977 11 6 0 -3.871205 0.807413 0.452110 12 1 0 -4.930638 0.982662 0.443980 13 6 0 -1.726490 0.171875 -0.789707 14 1 0 -1.376071 0.666047 -1.685917 15 1 0 -1.334316 -0.839298 -0.817324 16 6 0 -3.284386 0.105705 -0.758883 17 1 0 -3.708475 0.497611 -1.673455 18 1 0 -3.587220 -0.934071 -0.691726 19 6 0 -1.430186 3.536409 1.101935 20 6 0 -3.722848 3.499147 1.021034 21 8 0 -0.354860 3.832048 1.522046 22 8 0 -4.832420 3.765931 1.363410 23 8 0 -2.606203 3.782944 1.806909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072233 0.000000 3 C 1.396398 2.138696 0.000000 4 H 2.138783 2.452499 1.072127 0.000000 5 C 3.107221 3.858991 2.782566 3.388795 0.000000 6 H 3.917897 4.780403 3.425974 4.056539 1.065048 7 C 2.767219 3.369383 3.093742 3.829362 1.370913 8 H 3.400797 4.009587 3.918723 4.762574 2.185068 9 C 1.371746 2.120800 2.384833 3.342905 2.942255 10 H 2.113252 2.428430 3.351194 4.215178 3.665967 11 C 2.380890 3.341933 1.369915 2.121887 2.237603 12 H 3.349337 4.217869 2.114063 2.434678 2.615775 13 C 2.509727 3.468527 2.915362 3.987026 3.109694 14 H 3.362107 4.256650 3.807257 4.869402 3.208481 15 H 2.981060 3.824665 3.488849 4.518719 4.176307 16 C 2.897311 3.968023 2.498647 3.459658 2.793688 17 H 3.833011 4.900833 3.371598 4.262611 2.813378 18 H 3.394407 4.410895 2.917797 3.767660 3.826752 19 C 2.845186 2.968264 3.338293 3.756127 2.310716 20 C 3.389925 3.846806 2.852732 2.975081 1.480152 21 O 3.393279 3.195834 4.191237 4.558680 3.476740 22 O 4.263828 4.683779 3.424634 3.247325 2.437453 23 O 3.120101 3.212026 3.081714 3.136874 2.297641 6 7 8 9 10 6 H 0.000000 7 C 2.183720 0.000000 8 H 2.653268 1.064995 0.000000 9 C 3.617712 2.224980 2.448341 0.000000 10 H 4.380745 2.611998 2.541398 1.074132 0.000000 11 C 2.473522 2.958929 3.667638 2.720561 3.785202 12 H 2.583577 3.672166 4.427399 3.782474 4.838747 13 C 3.337344 2.772249 2.720598 1.518429 2.216855 14 H 3.273855 2.720647 2.282005 2.151085 2.512207 15 H 4.378167 3.799799 3.674231 2.109754 2.568059 16 C 2.722307 3.176343 3.455233 2.558092 3.532101 17 H 2.341317 3.379511 3.515535 3.339455 4.223276 18 H 3.717509 4.219916 4.481974 3.221647 4.162749 19 C 3.320624 1.482287 2.218658 2.788793 2.924156 20 C 2.220282 2.310709 3.316643 3.743719 4.433601 21 O 4.457428 2.438546 2.819552 3.277491 3.022110 22 O 2.822068 3.476420 4.452116 4.791129 5.554370 23 O 3.285629 2.298684 3.281958 3.553739 3.975773 11 12 13 14 15 11 C 0.000000 12 H 1.073861 0.000000 13 C 2.558481 3.527879 0.000000 14 H 3.288896 4.155918 1.081753 0.000000 15 H 3.280080 4.224211 1.084912 1.738465 0.000000 16 C 1.517648 2.219477 1.559606 2.194320 2.167768 17 H 2.154179 2.492486 2.194397 2.338511 2.856031 18 H 2.102802 2.601627 2.166803 2.904819 2.258392 19 C 3.718638 4.382659 3.871201 4.001753 4.779075 20 C 2.755198 2.850342 4.281935 4.567428 5.282684 21 O 4.760027 5.497179 4.541193 4.621412 5.315398 22 O 3.241485 2.932846 5.215357 5.554639 6.180652 23 O 3.505637 3.886149 4.533886 4.840258 5.465291 16 17 18 19 20 16 C 0.000000 17 H 1.081611 0.000000 18 H 1.085059 1.740174 0.000000 19 C 4.320930 4.704008 5.277804 0.000000 20 C 3.856917 4.033571 4.754510 2.294392 0.000000 21 O 5.260266 5.707576 6.169670 1.191731 3.421284 22 O 4.505307 4.600839 5.278648 3.419977 1.191446 23 O 4.534899 4.911349 5.427320 1.393120 1.394645 21 22 23 21 O 0.000000 22 O 4.480857 0.000000 23 O 2.269825 2.270027 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831285 -0.742611 -1.415286 2 1 0 0.301718 -1.299795 -2.162808 3 6 0 0.805057 0.653088 -1.450826 4 1 0 0.247529 1.151459 -2.219101 5 6 0 -0.339136 0.682636 1.085435 6 1 0 0.078865 1.318646 1.830481 7 6 0 -0.352411 -0.688213 1.085395 8 1 0 0.035810 -1.334263 1.837803 9 6 0 1.269209 -1.370226 -0.276862 10 1 0 1.127373 -2.430403 -0.178547 11 6 0 1.239333 1.349086 -0.353712 12 1 0 1.060213 2.406413 -0.297567 13 6 0 2.370210 -0.753014 0.567220 14 1 0 2.290861 -1.083311 1.594253 15 1 0 3.313210 -1.133523 0.189070 16 6 0 2.385199 0.804013 0.478840 17 1 0 2.390358 1.249474 1.464447 18 1 0 3.301089 1.115836 -0.012346 19 6 0 -1.465785 -1.138009 0.216341 20 6 0 -1.447268 1.156287 0.226046 21 8 0 -1.883969 -2.227794 -0.023896 22 8 0 -1.853625 2.252906 -0.001651 23 8 0 -2.002553 0.015044 -0.352106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364055 0.8947471 0.6723681 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6196959229 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.009877 0.000564 0.002836 Ang= -1.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610281288 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024030 -0.000017196 -0.000191032 2 1 0.000020959 0.000024882 -0.000017225 3 6 0.000385168 0.000030719 0.000162785 4 1 0.000027089 0.000008990 0.000017147 5 6 0.000668121 -0.000063320 0.000153110 6 1 -0.000029113 0.000088342 -0.000020155 7 6 -0.000515239 0.000264405 0.000286589 8 1 -0.000170747 -0.000188413 -0.000259896 9 6 -0.000311262 -0.000071381 0.000505769 10 1 -0.000031310 0.000110105 -0.000112672 11 6 -0.000137133 0.000001675 -0.000564684 12 1 -0.000049653 -0.000143369 0.000024948 13 6 0.000191515 0.000211364 -0.000095269 14 1 0.000141844 -0.000225968 -0.000082195 15 1 -0.000025124 0.000018576 0.000196384 16 6 -0.000000566 -0.000067257 0.000294761 17 1 0.000061341 0.000213853 0.000105292 18 1 -0.000176600 0.000028346 -0.000242010 19 6 -0.000071062 -0.000682724 -0.000602963 20 6 0.000825232 -0.000195406 -0.000671709 21 8 -0.000331157 0.000175308 0.000107720 22 8 -0.000528465 0.000123656 0.000409092 23 8 0.000032131 0.000354812 0.000596214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825232 RMS 0.000283483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698577 RMS 0.000128511 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 27 31 33 34 38 39 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08577 0.00082 0.00456 0.00986 0.01199 Eigenvalues --- 0.01575 0.01753 0.01852 0.02009 0.02439 Eigenvalues --- 0.02703 0.02926 0.03408 0.03840 0.04044 Eigenvalues --- 0.04121 0.04646 0.04766 0.04884 0.05196 Eigenvalues --- 0.05503 0.05664 0.06021 0.06268 0.06928 Eigenvalues --- 0.07264 0.08130 0.08364 0.09196 0.10051 Eigenvalues --- 0.11667 0.12834 0.13287 0.13355 0.15625 Eigenvalues --- 0.15950 0.18829 0.21012 0.22808 0.25198 Eigenvalues --- 0.26648 0.28062 0.28648 0.29992 0.31278 Eigenvalues --- 0.33726 0.37798 0.38020 0.39773 0.39843 Eigenvalues --- 0.39949 0.40164 0.40503 0.40564 0.40710 Eigenvalues --- 0.41000 0.41198 0.42798 0.45860 0.59422 Eigenvalues --- 0.62624 0.73249 0.85738 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D19 D23 1 0.61464 0.53797 -0.15890 0.13961 -0.13117 D35 R2 D36 D20 D18 1 -0.12889 0.11314 -0.10342 -0.10278 0.10157 RFO step: Lambda0=1.737041186D-08 Lambda=-2.44564521D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04361111 RMS(Int)= 0.00098927 Iteration 2 RMS(Cart)= 0.00127999 RMS(Int)= 0.00024136 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00024136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02623 0.00000 0.00000 -0.00021 -0.00021 2.02601 R2 2.63881 -0.00018 0.00000 0.00329 0.00336 2.64217 R3 2.59222 -0.00033 0.00000 -0.00665 -0.00661 2.58562 R4 2.02603 0.00000 0.00000 0.00006 0.00006 2.02609 R5 2.58876 0.00031 0.00000 0.00120 0.00123 2.58999 R6 2.01265 0.00003 0.00000 -0.00017 -0.00017 2.01248 R7 2.59065 -0.00070 0.00000 -0.00575 -0.00602 2.58463 R8 4.22846 -0.00006 0.00000 -0.00167 -0.00174 4.22672 R9 2.79708 0.00001 0.00000 0.00142 0.00138 2.79846 R10 2.01255 0.00010 0.00000 0.00083 0.00083 2.01337 R11 4.20460 -0.00002 0.00000 0.01668 0.01665 4.22125 R12 2.80112 -0.00029 0.00000 -0.00448 -0.00451 2.79661 R13 2.02982 -0.00001 0.00000 -0.00020 -0.00020 2.02962 R14 2.86942 -0.00009 0.00000 -0.00258 -0.00250 2.86692 R15 2.02930 0.00003 0.00000 0.00045 0.00045 2.02975 R16 2.86794 -0.00023 0.00000 -0.00102 -0.00104 2.86690 R17 2.04422 0.00001 0.00000 -0.00022 -0.00022 2.04400 R18 2.05019 -0.00003 0.00000 0.00020 0.00020 2.05039 R19 2.94723 0.00007 0.00000 0.00135 0.00144 2.94867 R20 2.04395 -0.00004 0.00000 0.00004 0.00004 2.04399 R21 2.05046 0.00001 0.00000 -0.00014 -0.00014 2.05033 R22 2.25204 -0.00022 0.00000 -0.00123 -0.00123 2.25081 R23 2.63262 -0.00003 0.00000 -0.00008 0.00002 2.63263 R24 2.25151 0.00064 0.00000 0.00321 0.00321 2.25472 R25 2.63550 -0.00002 0.00000 -0.00097 -0.00088 2.63462 A1 2.08560 0.00004 0.00000 0.00028 0.00042 2.08602 A2 2.09267 0.00000 0.00000 0.00357 0.00372 2.09638 A3 2.07650 -0.00003 0.00000 -0.00246 -0.00276 2.07373 A4 2.08589 -0.00003 0.00000 -0.00111 -0.00095 2.08494 A5 2.07312 0.00001 0.00000 0.00420 0.00389 2.07701 A6 2.09737 0.00002 0.00000 -0.00369 -0.00355 2.09382 A7 2.21550 0.00000 0.00000 -0.00006 -0.00017 2.21532 A8 1.56600 -0.00002 0.00000 -0.01145 -0.01120 1.55479 A9 2.10470 0.00001 0.00000 0.00035 0.00041 2.10511 A10 1.88036 0.00000 0.00000 -0.00304 -0.00373 1.87662 A11 1.88885 -0.00001 0.00000 -0.00111 -0.00104 1.88782 A12 1.63022 0.00004 0.00000 0.01947 0.01982 1.65004 A13 2.21811 -0.00013 0.00000 -0.00730 -0.00743 2.21068 A14 1.87494 0.00012 0.00000 0.00630 0.00565 1.88059 A15 1.88675 0.00001 0.00000 0.00103 0.00111 1.88786 A16 1.55173 0.00002 0.00000 0.00822 0.00855 1.56028 A17 2.09895 0.00012 0.00000 0.00932 0.00938 2.10832 A18 1.66640 -0.00014 0.00000 -0.02332 -0.02297 1.64343 A19 1.70641 0.00001 0.00000 0.00316 0.00319 1.70960 A20 2.07761 0.00000 0.00000 0.00478 0.00482 2.08243 A21 2.10232 0.00013 0.00000 -0.00498 -0.00529 2.09703 A22 1.72163 0.00003 0.00000 -0.00586 -0.00570 1.71593 A23 1.63436 -0.00007 0.00000 0.00384 0.00357 1.63793 A24 2.03316 -0.00012 0.00000 -0.00039 -0.00009 2.03307 A25 1.71140 -0.00009 0.00000 -0.00494 -0.00479 1.70660 A26 2.08201 0.00002 0.00000 -0.00375 -0.00371 2.07829 A27 2.09003 -0.00002 0.00000 0.00958 0.00918 2.09921 A28 1.71324 0.00004 0.00000 0.00946 0.00963 1.72287 A29 1.64368 0.00004 0.00000 -0.01178 -0.01209 1.63159 A30 2.03855 0.00000 0.00000 -0.00282 -0.00246 2.03609 A31 1.92887 0.00003 0.00000 0.00422 0.00458 1.93345 A32 1.86913 -0.00005 0.00000 -0.00859 -0.00824 1.86089 A33 1.96197 -0.00003 0.00000 0.00307 0.00188 1.96385 A34 1.86251 -0.00003 0.00000 0.00010 -0.00007 1.86244 A35 1.93835 0.00002 0.00000 0.00061 0.00092 1.93927 A36 1.89868 0.00006 0.00000 0.00000 0.00037 1.89905 A37 1.96318 -0.00005 0.00000 0.00164 0.00035 1.96353 A38 1.93432 -0.00004 0.00000 -0.00619 -0.00575 1.92858 A39 1.86060 0.00003 0.00000 0.00546 0.00579 1.86639 A40 1.93861 0.00002 0.00000 -0.00053 -0.00022 1.93839 A41 1.89723 0.00007 0.00000 0.00310 0.00352 1.90075 A42 1.86515 -0.00003 0.00000 -0.00328 -0.00346 1.86169 A43 2.29062 0.00018 0.00000 0.00271 0.00276 2.29338 A44 1.85197 0.00031 0.00000 0.00306 0.00293 1.85490 A45 2.14054 -0.00049 0.00000 -0.00568 -0.00563 2.13491 A46 2.29272 0.00014 0.00000 -0.00038 -0.00031 2.29242 A47 1.85138 0.00018 0.00000 0.00253 0.00239 1.85377 A48 2.13904 -0.00033 0.00000 -0.00217 -0.00210 2.13694 A49 1.93342 -0.00049 0.00000 -0.00412 -0.00408 1.92934 D1 0.01090 -0.00002 0.00000 -0.01411 -0.01414 -0.00323 D2 2.90636 -0.00006 0.00000 -0.01737 -0.01740 2.88896 D3 -2.87668 -0.00001 0.00000 -0.02076 -0.02077 -2.89745 D4 0.01878 -0.00004 0.00000 -0.02402 -0.02404 -0.00526 D5 -1.75671 -0.00004 0.00000 -0.00245 -0.00266 -1.75938 D6 0.06596 0.00000 0.00000 -0.00608 -0.00606 0.05989 D7 2.80046 0.00001 0.00000 -0.00779 -0.00762 2.79284 D8 1.12982 -0.00005 0.00000 0.00373 0.00352 1.13334 D9 2.95249 0.00000 0.00000 0.00010 0.00012 2.95261 D10 -0.59620 0.00000 0.00000 -0.00160 -0.00143 -0.59763 D11 -1.13252 0.00003 0.00000 0.00357 0.00380 -1.12872 D12 -2.94959 0.00003 0.00000 -0.00350 -0.00357 -2.95315 D13 0.60465 0.00002 0.00000 -0.01097 -0.01121 0.59343 D14 1.76128 -0.00001 0.00000 0.00067 0.00090 1.76218 D15 -0.05579 -0.00001 0.00000 -0.00641 -0.00647 -0.06226 D16 -2.78474 -0.00002 0.00000 -0.01387 -0.01411 -2.79886 D17 0.02211 -0.00003 0.00000 -0.02321 -0.02318 -0.00108 D18 -1.76254 -0.00009 0.00000 -0.03602 -0.03576 -1.79830 D19 2.74045 0.00001 0.00000 -0.01278 -0.01267 2.72778 D20 1.82927 -0.00006 0.00000 -0.04129 -0.04152 1.78776 D21 0.04462 -0.00012 0.00000 -0.05411 -0.05409 -0.00947 D22 -1.73557 -0.00002 0.00000 -0.03087 -0.03100 -1.76657 D23 -2.71132 -0.00002 0.00000 -0.02109 -0.02118 -2.73250 D24 1.78721 -0.00008 0.00000 -0.03391 -0.03375 1.75346 D25 0.00702 0.00002 0.00000 -0.01067 -0.01066 -0.00365 D26 -3.08845 0.00000 0.00000 0.03921 0.03918 -3.04926 D27 -0.97143 0.00002 0.00000 0.03644 0.03651 -0.93492 D28 1.08547 0.00003 0.00000 0.03270 0.03302 1.11849 D29 0.94314 0.00002 0.00000 0.04472 0.04475 0.98789 D30 3.06015 0.00003 0.00000 0.04195 0.04208 3.10223 D31 -1.16614 0.00004 0.00000 0.03820 0.03859 -1.12755 D32 -0.98303 0.00001 0.00000 0.03938 0.03934 -0.94369 D33 1.13399 0.00002 0.00000 0.03661 0.03666 1.17065 D34 -3.09230 0.00004 0.00000 0.03286 0.03318 -3.05913 D35 0.29387 0.00004 0.00000 0.01787 0.01797 0.31184 D36 -2.85747 -0.00001 0.00000 0.01523 0.01528 -2.84219 D37 3.05802 0.00003 0.00000 0.01583 0.01598 3.07400 D38 -0.09332 -0.00003 0.00000 0.01319 0.01329 -0.08003 D39 -1.30652 0.00004 0.00000 0.01962 0.01922 -1.28730 D40 1.82533 -0.00002 0.00000 0.01698 0.01653 1.84186 D41 -1.01985 -0.00001 0.00000 0.04542 0.04539 -0.97446 D42 -3.13312 -0.00003 0.00000 0.04109 0.04098 -3.09214 D43 1.09927 0.00011 0.00000 0.04159 0.04121 1.14049 D44 3.01589 0.00010 0.00000 0.04863 0.04867 3.06457 D45 0.90262 0.00008 0.00000 0.04430 0.04426 0.94689 D46 -1.14817 0.00022 0.00000 0.04480 0.04450 -1.10367 D47 0.91628 -0.00002 0.00000 0.03923 0.03925 0.95553 D48 -1.19699 -0.00004 0.00000 0.03490 0.03484 -1.16215 D49 3.03541 0.00010 0.00000 0.03540 0.03507 3.07048 D50 -3.07195 0.00010 0.00000 0.01344 0.01331 -3.05864 D51 0.08190 0.00000 0.00000 0.00428 0.00421 0.08611 D52 -0.31943 0.00006 0.00000 0.01844 0.01842 -0.30100 D53 2.83443 -0.00004 0.00000 0.00927 0.00932 2.84375 D54 1.28515 0.00001 0.00000 0.01540 0.01575 1.30089 D55 -1.84418 -0.00008 0.00000 0.00623 0.00665 -1.83754 D56 2.69043 0.00009 0.00000 0.06963 0.06946 2.75989 D57 -1.57045 0.00004 0.00000 0.06710 0.06710 -1.50335 D58 0.51391 0.00007 0.00000 0.06335 0.06334 0.57725 D59 0.92380 0.00010 0.00000 0.06448 0.06452 0.98832 D60 2.94612 0.00005 0.00000 0.06195 0.06215 3.00827 D61 -1.25271 0.00008 0.00000 0.05820 0.05839 -1.19432 D62 -0.84830 0.00012 0.00000 0.06917 0.06910 -0.77920 D63 1.17401 0.00007 0.00000 0.06664 0.06674 1.24075 D64 -3.02482 0.00010 0.00000 0.06288 0.06298 -2.96184 D65 -0.61629 0.00007 0.00000 0.07268 0.07264 -0.54365 D66 -2.79822 0.00010 0.00000 0.07691 0.07708 -2.72115 D67 1.46151 0.00014 0.00000 0.08090 0.08089 1.54240 D68 1.15951 -0.00001 0.00000 0.06171 0.06144 1.22095 D69 -1.02242 0.00002 0.00000 0.06594 0.06588 -0.95654 D70 -3.04588 0.00006 0.00000 0.06993 0.06969 -2.97619 D71 2.92795 0.00005 0.00000 0.06570 0.06555 2.99349 D72 0.74601 0.00009 0.00000 0.06993 0.06999 0.81600 D73 -1.27744 0.00013 0.00000 0.07393 0.07380 -1.20364 D74 0.06809 -0.00001 0.00000 -0.08930 -0.08932 -0.02123 D75 2.24768 -0.00009 0.00000 -0.09664 -0.09680 2.15087 D76 -1.98817 -0.00006 0.00000 -0.09905 -0.09901 -2.08718 D77 -2.10320 -0.00004 0.00000 -0.09761 -0.09748 -2.20068 D78 0.07638 -0.00011 0.00000 -0.10495 -0.10497 -0.02858 D79 2.12372 -0.00009 0.00000 -0.10736 -0.10717 2.01655 D80 2.13513 -0.00005 0.00000 -0.09809 -0.09815 2.03698 D81 -1.96847 -0.00012 0.00000 -0.10543 -0.10564 -2.07411 D82 0.07887 -0.00010 0.00000 -0.10784 -0.10784 -0.02898 D83 -0.14481 0.00003 0.00000 0.00473 0.00486 -0.13995 D84 3.00773 -0.00006 0.00000 -0.00351 -0.00328 3.00445 D85 0.14896 -0.00003 0.00000 -0.01112 -0.01125 0.13771 D86 -3.00131 -0.00008 0.00000 -0.01346 -0.01363 -3.01494 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.183482 0.001800 NO RMS Displacement 0.043579 0.001200 NO Predicted change in Energy=-1.491603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821372 0.782908 1.655682 2 1 0 -1.306309 0.984486 2.574114 3 6 0 -3.219115 0.750693 1.642406 4 1 0 -3.759212 0.925116 2.552018 5 6 0 -3.232209 2.843817 -0.182408 6 1 0 -3.868435 2.766502 -1.032923 7 6 0 -1.864674 2.866553 -0.178503 8 1 0 -1.225030 2.809270 -1.028632 9 6 0 -1.151887 0.849477 0.464268 10 1 0 -0.096811 1.050357 0.464474 11 6 0 -3.873411 0.793048 0.438847 12 1 0 -4.936693 0.944684 0.427787 13 6 0 -1.707185 0.149774 -0.761974 14 1 0 -1.309126 0.588171 -1.667123 15 1 0 -1.346391 -0.872863 -0.725813 16 6 0 -3.267286 0.132284 -0.784916 17 1 0 -3.647870 0.587968 -1.689038 18 1 0 -3.607277 -0.898049 -0.788821 19 6 0 -1.417923 3.538662 1.061976 20 6 0 -3.708315 3.496508 1.058693 21 8 0 -0.332386 3.844516 1.445024 22 8 0 -4.808688 3.752449 1.442446 23 8 0 -2.568562 3.789901 1.806101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072120 0.000000 3 C 1.398177 2.140459 0.000000 4 H 2.139828 2.453721 1.072158 0.000000 5 C 3.101029 3.842475 2.776920 3.381749 0.000000 6 H 3.918380 4.769778 3.412108 4.031678 1.064958 7 C 2.776272 3.380954 3.102754 3.848921 1.367730 8 H 3.415744 4.039334 3.917723 4.774219 2.178544 9 C 1.368250 2.119793 2.381427 3.341042 2.953527 10 H 2.112963 2.432654 3.350537 4.217429 3.669561 11 C 2.385718 3.344552 1.370566 2.120371 2.236683 12 H 3.352480 4.217581 2.112583 2.428827 2.623797 13 C 2.501791 3.462215 2.903116 3.974232 3.149518 14 H 3.367692 4.259714 3.824585 4.890563 3.315202 15 H 2.939167 3.786934 3.428044 4.449563 4.203011 16 C 2.910411 3.981803 2.505322 3.464924 2.777887 17 H 3.815919 4.880020 3.362860 4.255892 2.744369 18 H 3.462754 4.488622 2.963087 3.808966 3.809196 19 C 2.847707 2.970326 3.369564 3.812149 2.307148 20 C 3.358656 3.791620 2.849480 2.973998 1.480883 21 O 3.410997 3.225391 4.236025 4.635890 3.472594 22 O 4.217546 4.605317 3.402538 3.213465 2.439477 23 O 3.102084 3.170722 3.112362 3.190773 2.299928 6 7 8 9 10 6 H 0.000000 7 C 2.180620 0.000000 8 H 2.643754 1.065432 0.000000 9 C 3.646395 2.233790 2.464729 0.000000 10 H 4.405962 2.614829 2.568272 1.074029 0.000000 11 C 2.461839 2.952215 3.637660 2.722227 3.785442 12 H 2.567853 3.674027 4.401622 3.786179 4.841175 13 C 3.404656 2.783188 2.715971 1.517106 2.215520 14 H 3.420145 2.777706 2.312579 2.153099 2.495402 15 H 4.438468 3.814629 3.696557 2.102518 2.583991 16 C 2.713299 3.132297 3.375865 2.559246 3.529270 17 H 2.285858 3.263963 3.352681 3.306818 4.178688 18 H 3.681946 4.193017 4.413256 3.263897 4.205997 19 C 3.315092 1.479900 2.222580 2.767625 2.879932 20 C 2.221127 2.307923 3.316010 3.727658 4.402239 21 O 4.450391 2.437244 2.826220 3.256336 2.970572 22 O 2.825530 3.475558 4.454034 4.770353 5.519014 23 O 3.285889 2.299278 3.286704 3.528962 3.926145 11 12 13 14 15 11 C 0.000000 12 H 1.074097 0.000000 13 C 2.558966 3.532300 0.000000 14 H 3.324551 4.204164 1.081636 0.000000 15 H 3.243073 4.186232 1.085018 1.738411 0.000000 16 C 1.517100 2.217558 1.560368 2.195566 2.168790 17 H 2.149609 2.503849 2.194930 2.338846 2.891130 18 H 2.106610 2.577431 2.170024 2.874329 2.261904 19 C 3.735787 4.417313 3.859408 4.020599 4.760552 20 C 2.778518 2.901510 4.303485 4.652376 5.277741 21 O 4.781497 5.535652 4.517968 4.609042 5.290974 22 O 3.261903 2.988220 5.240044 5.650576 6.171090 23 O 3.543042 3.950070 4.537346 4.888817 5.444783 16 17 18 19 20 16 C 0.000000 17 H 1.081632 0.000000 18 H 1.084987 1.737897 0.000000 19 C 4.293549 4.609483 5.282341 0.000000 20 C 3.861529 4.001660 4.768192 2.290782 0.000000 21 O 5.231342 5.605344 6.181174 1.191077 3.415737 22 O 4.521355 4.600829 5.296137 3.418735 1.193145 23 O 4.536490 4.861407 5.457969 1.393130 1.394179 21 22 23 21 O 0.000000 22 O 4.477250 0.000000 23 O 2.265799 2.269760 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814528 -0.690562 -1.438009 2 1 0 0.266660 -1.211030 -2.198532 3 6 0 0.823685 0.707563 -1.430230 4 1 0 0.284831 1.242597 -2.187130 5 6 0 -0.347266 0.683413 1.087621 6 1 0 0.057262 1.322501 1.837327 7 6 0 -0.344511 -0.684311 1.084742 8 1 0 0.064989 -1.321240 1.834259 9 6 0 1.250102 -1.359122 -0.326519 10 1 0 1.085880 -2.417880 -0.251689 11 6 0 1.262006 1.363025 -0.309206 12 1 0 1.108447 2.423197 -0.230848 13 6 0 2.377362 -0.788264 0.513135 14 1 0 2.351954 -1.193133 1.515818 15 1 0 3.303521 -1.129297 0.062368 16 6 0 2.374012 0.771921 0.536743 17 1 0 2.318096 1.145213 1.550378 18 1 0 3.310613 1.131760 0.123838 19 6 0 -1.454340 -1.146134 0.221548 20 6 0 -1.456556 1.144647 0.221737 21 8 0 -1.869457 -2.238046 -0.010979 22 8 0 -1.866502 2.239197 -0.018050 23 8 0 -2.007340 -0.001868 -0.349117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368711 0.8946044 0.6726135 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6635521091 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.008031 0.000115 -0.000474 Ang= -0.92 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610330114 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001194666 -0.000112772 0.000492459 2 1 -0.000064397 0.000081771 0.000047117 3 6 -0.000200294 -0.000006631 -0.000522880 4 1 -0.000013351 0.000108773 0.000021981 5 6 -0.000678089 0.000938007 0.000218224 6 1 -0.000218901 -0.000102858 0.000227159 7 6 0.000083320 0.000781472 -0.001099307 8 1 0.000385852 -0.000027010 0.000710580 9 6 0.001261756 -0.000575679 -0.000922929 10 1 0.000003897 0.000097837 0.000251774 11 6 0.000683839 -0.000984091 0.001733215 12 1 0.000098605 0.000285399 -0.000256602 13 6 -0.000366619 -0.000591092 0.000145483 14 1 -0.000094472 0.000224809 0.000077446 15 1 -0.000172510 -0.000147911 -0.000176838 16 6 -0.000131535 0.000124973 -0.000606838 17 1 0.000049778 -0.000198537 -0.000232148 18 1 0.000274085 -0.000085664 0.000146524 19 6 0.000620756 0.001340130 0.000070174 20 6 -0.003313322 0.000542983 0.001648974 21 8 0.001730001 -0.000209883 0.000120024 22 8 0.002397342 -0.000384976 -0.001175229 23 8 -0.001141074 -0.001099049 -0.000918363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003313322 RMS 0.000803604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002671512 RMS 0.000391510 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 26 27 31 33 34 38 39 41 42 43 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08296 0.00122 0.00444 0.00992 0.01206 Eigenvalues --- 0.01530 0.01767 0.01849 0.01988 0.02450 Eigenvalues --- 0.02718 0.02945 0.03443 0.03832 0.04038 Eigenvalues --- 0.04106 0.04649 0.04803 0.04889 0.05188 Eigenvalues --- 0.05481 0.05671 0.06034 0.06259 0.06920 Eigenvalues --- 0.07174 0.08127 0.08340 0.09184 0.10072 Eigenvalues --- 0.11667 0.12834 0.13291 0.13375 0.15627 Eigenvalues --- 0.15979 0.18840 0.21151 0.22972 0.25252 Eigenvalues --- 0.26697 0.28111 0.28822 0.30008 0.31261 Eigenvalues --- 0.33981 0.37800 0.38033 0.39779 0.39860 Eigenvalues --- 0.39951 0.40165 0.40505 0.40569 0.40711 Eigenvalues --- 0.41001 0.41250 0.42835 0.45871 0.59444 Eigenvalues --- 0.62681 0.73435 0.85759 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D19 D23 1 0.60184 0.55392 -0.15685 0.13767 -0.13152 D35 R2 D16 D20 D13 1 -0.11971 0.11512 -0.10358 -0.10166 -0.09897 RFO step: Lambda0=1.921534108D-05 Lambda=-9.69194072D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857374 RMS(Int)= 0.00004668 Iteration 2 RMS(Cart)= 0.00005597 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02601 0.00002 0.00000 0.00014 0.00014 2.02615 R2 2.64217 -0.00042 0.00000 -0.00335 -0.00335 2.63882 R3 2.58562 0.00095 0.00000 0.00482 0.00482 2.59043 R4 2.02609 0.00004 0.00000 0.00007 0.00007 2.02615 R5 2.58999 -0.00082 0.00000 0.00001 0.00001 2.59000 R6 2.01248 -0.00004 0.00000 0.00019 0.00019 2.01267 R7 2.58463 0.00130 0.00000 0.00486 0.00485 2.58949 R8 4.22672 0.00077 0.00000 -0.01059 -0.01060 4.21612 R9 2.79846 -0.00011 0.00000 -0.00041 -0.00041 2.79805 R10 2.01337 -0.00033 0.00000 -0.00079 -0.00079 2.01259 R11 4.22125 0.00089 0.00000 -0.00396 -0.00396 4.21729 R12 2.79661 0.00038 0.00000 0.00198 0.00198 2.79859 R13 2.02962 0.00002 0.00000 -0.00001 -0.00001 2.02961 R14 2.86692 0.00032 0.00000 0.00133 0.00134 2.86825 R15 2.02975 -0.00005 0.00000 -0.00014 -0.00014 2.02961 R16 2.86690 0.00062 0.00000 0.00157 0.00157 2.86847 R17 2.04400 -0.00001 0.00000 0.00008 0.00008 2.04408 R18 2.05039 0.00008 0.00000 -0.00004 -0.00004 2.05035 R19 2.94867 -0.00025 0.00000 -0.00038 -0.00038 2.94829 R20 2.04399 0.00009 0.00000 0.00008 0.00008 2.04407 R21 2.05033 -0.00001 0.00000 -0.00001 -0.00001 2.05032 R22 2.25081 0.00156 0.00000 0.00116 0.00116 2.25197 R23 2.63263 0.00104 0.00000 0.00116 0.00117 2.63380 R24 2.25472 -0.00267 0.00000 -0.00285 -0.00285 2.25187 R25 2.63462 -0.00009 0.00000 -0.00037 -0.00037 2.63425 A1 2.08602 -0.00012 0.00000 -0.00029 -0.00029 2.08574 A2 2.09638 -0.00001 0.00000 -0.00137 -0.00136 2.09502 A3 2.07373 0.00014 0.00000 0.00114 0.00113 2.07486 A4 2.08494 -0.00002 0.00000 0.00073 0.00074 2.08568 A5 2.07701 0.00006 0.00000 -0.00218 -0.00219 2.07482 A6 2.09382 -0.00004 0.00000 0.00125 0.00125 2.09507 A7 2.21532 -0.00001 0.00000 0.00074 0.00073 2.21606 A8 1.55479 0.00004 0.00000 0.00430 0.00431 1.55910 A9 2.10511 -0.00021 0.00000 -0.00241 -0.00241 2.10270 A10 1.87662 -0.00008 0.00000 0.00128 0.00125 1.87788 A11 1.88782 0.00027 0.00000 0.00007 0.00006 1.88788 A12 1.65004 -0.00013 0.00000 -0.00264 -0.00263 1.64741 A13 2.21068 0.00035 0.00000 0.00564 0.00563 2.21631 A14 1.88059 -0.00034 0.00000 -0.00217 -0.00219 1.87840 A15 1.88786 0.00017 0.00000 0.00006 0.00006 1.88793 A16 1.56028 -0.00004 0.00000 -0.00134 -0.00132 1.55896 A17 2.10832 -0.00044 0.00000 -0.00613 -0.00613 2.10220 A18 1.64343 0.00013 0.00000 0.00401 0.00402 1.64745 A19 1.70960 -0.00023 0.00000 -0.00077 -0.00077 1.70883 A20 2.08243 0.00011 0.00000 -0.00235 -0.00235 2.08008 A21 2.09703 -0.00036 0.00000 -0.00060 -0.00061 2.09642 A22 1.71593 -0.00015 0.00000 0.00139 0.00139 1.71732 A23 1.63793 0.00041 0.00000 0.00131 0.00131 1.63924 A24 2.03307 0.00024 0.00000 0.00224 0.00225 2.03532 A25 1.70660 0.00002 0.00000 0.00306 0.00308 1.70968 A26 2.07829 -0.00001 0.00000 0.00147 0.00147 2.07976 A27 2.09921 0.00016 0.00000 -0.00156 -0.00160 2.09761 A28 1.72287 -0.00027 0.00000 -0.00535 -0.00535 1.71752 A29 1.63159 0.00022 0.00000 0.00617 0.00616 1.63775 A30 2.03609 -0.00014 0.00000 -0.00151 -0.00149 2.03461 A31 1.93345 -0.00012 0.00000 -0.00211 -0.00210 1.93135 A32 1.86089 0.00022 0.00000 0.00335 0.00336 1.86425 A33 1.96385 0.00003 0.00000 -0.00056 -0.00060 1.96326 A34 1.86244 0.00006 0.00000 0.00091 0.00090 1.86334 A35 1.93927 0.00003 0.00000 -0.00048 -0.00046 1.93881 A36 1.89905 -0.00021 0.00000 -0.00084 -0.00084 1.89821 A37 1.96353 -0.00003 0.00000 -0.00081 -0.00087 1.96266 A38 1.92858 0.00021 0.00000 0.00286 0.00288 1.93145 A39 1.86639 0.00003 0.00000 -0.00117 -0.00117 1.86522 A40 1.93839 -0.00007 0.00000 -0.00004 -0.00002 1.93836 A41 1.90075 -0.00015 0.00000 -0.00234 -0.00233 1.89843 A42 1.86169 0.00002 0.00000 0.00149 0.00148 1.86317 A43 2.29338 -0.00023 0.00000 -0.00140 -0.00141 2.29197 A44 1.85490 -0.00105 0.00000 -0.00294 -0.00295 1.85194 A45 2.13491 0.00128 0.00000 0.00432 0.00431 2.13922 A46 2.29242 0.00006 0.00000 0.00003 0.00004 2.29246 A47 1.85377 -0.00060 0.00000 -0.00163 -0.00165 1.85212 A48 2.13694 0.00054 0.00000 0.00162 0.00162 2.13856 A49 1.92934 0.00119 0.00000 0.00335 0.00335 1.93269 D1 -0.00323 0.00003 0.00000 0.00219 0.00218 -0.00105 D2 2.88896 0.00007 0.00000 0.00150 0.00150 2.89046 D3 -2.89745 0.00000 0.00000 0.00471 0.00471 -2.89275 D4 -0.00526 0.00004 0.00000 0.00402 0.00402 -0.00124 D5 -1.75938 0.00026 0.00000 0.00057 0.00056 -1.75881 D6 0.05989 -0.00003 0.00000 0.00106 0.00106 0.06095 D7 2.79284 0.00000 0.00000 -0.00037 -0.00036 2.79248 D8 1.13334 0.00027 0.00000 -0.00181 -0.00181 1.13152 D9 2.95261 -0.00002 0.00000 -0.00132 -0.00132 2.95129 D10 -0.59763 0.00002 0.00000 -0.00274 -0.00274 -0.60037 D11 -1.12872 -0.00030 0.00000 -0.00190 -0.00190 -1.13061 D12 -2.95315 0.00001 0.00000 0.00212 0.00211 -2.95104 D13 0.59343 0.00001 0.00000 0.00690 0.00689 0.60032 D14 1.76218 -0.00026 0.00000 -0.00267 -0.00267 1.75951 D15 -0.06226 0.00005 0.00000 0.00135 0.00134 -0.06091 D16 -2.79886 0.00005 0.00000 0.00613 0.00612 -2.79273 D17 -0.00108 -0.00005 0.00000 0.00117 0.00118 0.00010 D18 -1.79830 0.00012 0.00000 0.00197 0.00198 -1.79633 D19 2.72778 0.00005 0.00000 -0.00169 -0.00169 2.72609 D20 1.78776 -0.00006 0.00000 0.00839 0.00839 1.79614 D21 -0.00947 0.00011 0.00000 0.00918 0.00919 -0.00028 D22 -1.76657 0.00003 0.00000 0.00552 0.00552 -1.76105 D23 -2.73250 -0.00013 0.00000 0.00596 0.00596 -2.72654 D24 1.75346 0.00004 0.00000 0.00676 0.00676 1.76022 D25 -0.00365 -0.00004 0.00000 0.00310 0.00310 -0.00055 D26 -3.04926 0.00020 0.00000 -0.00343 -0.00342 -3.05269 D27 -0.93492 0.00012 0.00000 -0.00245 -0.00244 -0.93736 D28 1.11849 -0.00001 0.00000 -0.00352 -0.00351 1.11498 D29 0.98789 0.00021 0.00000 -0.00621 -0.00621 0.98168 D30 3.10223 0.00014 0.00000 -0.00523 -0.00523 3.09700 D31 -1.12755 0.00000 0.00000 -0.00630 -0.00630 -1.13385 D32 -0.94369 -0.00002 0.00000 -0.00557 -0.00556 -0.94926 D33 1.17065 -0.00009 0.00000 -0.00459 -0.00458 1.16607 D34 -3.05913 -0.00023 0.00000 -0.00566 -0.00565 -3.06478 D35 0.31184 -0.00018 0.00000 -0.00453 -0.00453 0.30731 D36 -2.84219 -0.00014 0.00000 -0.00300 -0.00300 -2.84519 D37 3.07400 -0.00005 0.00000 -0.00813 -0.00812 3.06588 D38 -0.08003 -0.00001 0.00000 -0.00660 -0.00659 -0.08662 D39 -1.28730 -0.00013 0.00000 -0.00775 -0.00775 -1.29505 D40 1.84186 -0.00009 0.00000 -0.00622 -0.00623 1.83563 D41 -0.97446 0.00018 0.00000 -0.00671 -0.00670 -0.98117 D42 -3.09214 0.00016 0.00000 -0.00441 -0.00441 -3.09655 D43 1.14049 -0.00014 0.00000 -0.00718 -0.00719 1.13330 D44 3.06457 -0.00010 0.00000 -0.01172 -0.01172 3.05285 D45 0.94689 -0.00012 0.00000 -0.00942 -0.00942 0.93746 D46 -1.10367 -0.00042 0.00000 -0.01219 -0.01220 -1.11587 D47 0.95553 0.00034 0.00000 -0.00559 -0.00559 0.94994 D48 -1.16215 0.00032 0.00000 -0.00330 -0.00330 -1.16545 D49 3.07048 0.00002 0.00000 -0.00606 -0.00607 3.06441 D50 -3.05864 -0.00036 0.00000 -0.00626 -0.00626 -3.06491 D51 0.08611 0.00002 0.00000 0.00143 0.00142 0.08753 D52 -0.30100 -0.00006 0.00000 -0.00574 -0.00573 -0.30673 D53 2.84375 0.00032 0.00000 0.00195 0.00195 2.84570 D54 1.30089 -0.00007 0.00000 -0.00546 -0.00545 1.29544 D55 -1.83754 0.00031 0.00000 0.00223 0.00223 -1.83531 D56 2.75989 -0.00013 0.00000 -0.01218 -0.01219 2.74770 D57 -1.50335 0.00000 0.00000 -0.01030 -0.01030 -1.51365 D58 0.57725 -0.00010 0.00000 -0.00951 -0.00951 0.56773 D59 0.98832 -0.00004 0.00000 -0.01196 -0.01196 0.97636 D60 3.00827 0.00009 0.00000 -0.01008 -0.01008 2.99820 D61 -1.19432 -0.00001 0.00000 -0.00929 -0.00928 -1.20361 D62 -0.77920 -0.00012 0.00000 -0.01459 -0.01459 -0.79379 D63 1.24075 0.00001 0.00000 -0.01271 -0.01271 1.22804 D64 -2.96184 -0.00009 0.00000 -0.01191 -0.01192 -2.97376 D65 -0.54365 -0.00002 0.00000 -0.01836 -0.01837 -0.56202 D66 -2.72115 -0.00006 0.00000 -0.01989 -0.01989 -2.74104 D67 1.54240 -0.00021 0.00000 -0.02248 -0.02249 1.51991 D68 1.22095 0.00016 0.00000 -0.01130 -0.01131 1.20964 D69 -0.95654 0.00012 0.00000 -0.01283 -0.01283 -0.96938 D70 -2.97619 -0.00002 0.00000 -0.01542 -0.01543 -2.99162 D71 2.99349 -0.00005 0.00000 -0.01437 -0.01438 2.97912 D72 0.81600 -0.00009 0.00000 -0.01590 -0.01590 0.80010 D73 -1.20364 -0.00023 0.00000 -0.01848 -0.01849 -1.22214 D74 -0.02123 -0.00016 0.00000 0.01720 0.01719 -0.00404 D75 2.15087 0.00004 0.00000 0.02032 0.02031 2.17118 D76 -2.08718 -0.00008 0.00000 0.02069 0.02069 -2.06649 D77 -2.20068 -0.00005 0.00000 0.02077 0.02077 -2.17991 D78 -0.02858 0.00015 0.00000 0.02390 0.02389 -0.00469 D79 2.01655 0.00004 0.00000 0.02427 0.02427 2.04082 D80 2.03698 -0.00001 0.00000 0.02046 0.02045 2.05743 D81 -2.07411 0.00019 0.00000 0.02358 0.02357 -2.05053 D82 -0.02898 0.00008 0.00000 0.02396 0.02395 -0.00502 D83 -0.13995 -0.00014 0.00000 -0.00611 -0.00611 -0.14606 D84 3.00445 0.00021 0.00000 0.00073 0.00075 3.00519 D85 0.13771 0.00014 0.00000 0.00804 0.00804 0.14576 D86 -3.01494 0.00017 0.00000 0.00939 0.00939 -3.00555 Item Value Threshold Converged? Maximum Force 0.002672 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.041863 0.001800 NO RMS Displacement 0.008575 0.001200 NO Predicted change in Energy=-3.933805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820907 0.780760 1.653688 2 1 0 -1.303135 0.979378 2.571328 3 6 0 -3.217022 0.754214 1.643649 4 1 0 -3.755038 0.931804 2.553923 5 6 0 -3.230227 2.842415 -0.184475 6 1 0 -3.863632 2.766823 -1.037374 7 6 0 -1.860197 2.867744 -0.175067 8 1 0 -1.212592 2.815933 -1.018976 9 6 0 -1.151398 0.848973 0.459455 10 1 0 -0.095771 1.046904 0.461501 11 6 0 -3.871271 0.798737 0.440137 12 1 0 -4.933546 0.956647 0.427458 13 6 0 -1.710210 0.152283 -0.767782 14 1 0 -1.321038 0.601100 -1.671741 15 1 0 -1.344334 -0.868861 -0.742849 16 6 0 -3.270106 0.126180 -0.780673 17 1 0 -3.658726 0.566307 -1.689124 18 1 0 -3.602150 -0.906648 -0.766668 19 6 0 -1.419242 3.539020 1.069182 20 6 0 -3.712563 3.495822 1.053578 21 8 0 -0.334045 3.840749 1.458327 22 8 0 -4.813171 3.756389 1.428771 23 8 0 -2.575848 3.783558 1.807419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072194 0.000000 3 C 1.396404 2.138750 0.000000 4 H 2.138714 2.452426 1.072193 0.000000 5 C 3.100879 3.844352 2.775391 3.380042 0.000000 6 H 3.919054 4.772194 3.414174 4.034414 1.065060 7 C 2.775139 3.379191 3.100921 3.845214 1.370297 8 H 3.413959 4.033785 3.918928 4.772796 2.183562 9 C 1.370799 2.121330 2.382876 3.342544 2.951268 10 H 2.113820 2.431801 3.350425 4.216836 3.669599 11 C 2.382650 3.342145 1.370571 2.121157 2.231075 12 H 3.350090 4.216229 2.113422 2.431327 2.613786 13 C 2.504148 3.464023 2.906511 3.977776 3.144441 14 H 3.367584 4.259935 3.822304 4.887735 3.298553 15 H 2.948179 3.794924 3.440451 4.463473 4.200231 16 C 2.907708 3.979049 2.504911 3.464638 2.781181 17 H 3.820728 4.885785 3.367164 4.259849 2.761928 18 H 3.446490 4.470434 2.952357 3.798631 3.812183 19 C 2.847978 2.970133 3.364100 3.802364 2.310104 20 C 3.363043 3.800184 2.847833 2.971031 1.480664 21 O 3.407706 3.219527 4.227599 4.622281 3.476109 22 O 4.225944 4.619262 3.406893 3.219300 2.437955 23 O 3.100060 3.172820 3.100782 3.174942 2.298175 6 7 8 9 10 6 H 0.000000 7 C 2.183463 0.000000 8 H 2.651558 1.065016 0.000000 9 C 3.643467 2.231692 2.461389 0.000000 10 H 4.404715 2.614168 2.562921 1.074024 0.000000 11 C 2.460987 2.950201 3.642343 2.720405 3.783707 12 H 2.562652 3.668897 4.403932 3.783816 4.838736 13 C 3.397900 2.783439 2.721351 1.517814 2.217633 14 H 3.399641 2.769187 2.311568 2.152257 2.500148 15 H 4.433035 3.814539 3.697473 2.105638 2.584477 16 C 2.718669 3.141779 3.394838 2.559154 3.530882 17 H 2.304135 3.289938 3.390205 3.314059 4.189368 18 H 3.692701 4.198860 4.430717 3.254499 4.197553 19 C 3.317967 1.480948 2.219451 2.771255 2.886432 20 C 2.219536 2.309830 3.317768 3.730731 4.407827 21 O 4.454191 2.438002 2.821192 3.258302 2.975904 22 O 2.821832 3.475924 4.454222 4.775063 5.525466 23 O 3.284050 2.298070 3.283790 3.529569 3.930847 11 12 13 14 15 11 C 0.000000 12 H 1.074023 0.000000 13 C 2.558741 3.530651 0.000000 14 H 3.317043 4.193240 1.081680 0.000000 15 H 3.250500 4.193392 1.084999 1.739013 0.000000 16 C 1.517929 2.217270 1.560168 2.195090 2.167980 17 H 2.152430 2.501490 2.194767 2.338012 2.882977 18 H 2.106452 2.582715 2.168126 2.880266 2.258258 19 C 3.730589 4.408037 3.863817 4.019163 4.766390 20 C 2.770516 2.886214 4.301863 4.639630 5.280730 21 O 4.775197 5.525952 4.522629 4.611594 5.295874 22 O 3.257649 2.975849 5.238587 5.635957 6.175897 23 O 3.529410 3.931216 4.535102 4.879256 5.446604 16 17 18 19 20 16 C 0.000000 17 H 1.081675 0.000000 18 H 1.084980 1.738885 0.000000 19 C 4.300597 4.632555 5.281987 0.000000 20 C 3.861959 4.013399 4.765209 2.293781 0.000000 21 O 5.237518 5.628670 6.178097 1.191690 3.420114 22 O 4.521184 4.607672 5.294378 3.419841 1.191639 23 O 4.533942 4.873310 5.447683 1.393748 1.393983 21 22 23 21 O 0.000000 22 O 4.480017 0.000000 23 O 2.269541 2.269300 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817077 -0.697859 -1.434097 2 1 0 0.272559 -1.225551 -2.192148 3 6 0 0.817681 0.698545 -1.433895 4 1 0 0.274399 1.226874 -2.192387 5 6 0 -0.345705 0.685333 1.085857 6 1 0 0.057818 1.325892 1.834992 7 6 0 -0.345460 -0.684964 1.085771 8 1 0 0.058125 -1.325666 1.834689 9 6 0 1.254042 -1.360291 -0.316361 10 1 0 1.093412 -2.419419 -0.239064 11 6 0 1.253771 1.360114 -0.315585 12 1 0 1.093626 2.419318 -0.238340 13 6 0 2.378590 -0.780136 0.521833 14 1 0 2.344284 -1.171391 1.529689 15 1 0 3.308264 -1.127042 0.082988 16 6 0 2.376698 0.780028 0.525035 17 1 0 2.336712 1.166603 1.534481 18 1 0 3.307630 1.131196 0.092335 19 6 0 -1.456062 -1.146928 0.221849 20 6 0 -1.455802 1.146853 0.221536 21 8 0 -1.868419 -2.240222 -0.012237 22 8 0 -1.868295 2.239795 -0.013685 23 8 0 -2.002762 -0.000197 -0.351439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364720 0.8950033 0.6725425 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6714291717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001486 -0.000183 -0.000480 Ang= 0.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610367127 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034961 -0.000002957 -0.000102908 2 1 -0.000003421 0.000001683 -0.000005783 3 6 0.000245606 -0.000033020 0.000044802 4 1 -0.000005653 0.000036639 -0.000022702 5 6 0.000231768 0.000029963 0.000010491 6 1 0.000029259 -0.000046869 -0.000022049 7 6 -0.000123269 0.000101182 0.000040512 8 1 -0.000031824 -0.000074726 -0.000103641 9 6 -0.000125531 -0.000024271 0.000077481 10 1 -0.000009993 0.000011275 0.000002233 11 6 -0.000186231 -0.000125199 -0.000252312 12 1 -0.000010978 0.000036110 0.000004205 13 6 0.000053295 -0.000024026 0.000060326 14 1 -0.000017760 0.000022740 0.000009710 15 1 0.000029148 0.000014812 -0.000023866 16 6 0.000095387 0.000048064 0.000081797 17 1 -0.000050473 0.000000110 0.000037436 18 1 -0.000011303 0.000015540 0.000042822 19 6 -0.000047189 -0.000224065 -0.000295270 20 6 0.000091329 -0.000047798 -0.000082570 21 8 0.000041342 0.000086945 0.000115983 22 8 -0.000152703 0.000078399 0.000063784 23 8 -0.000005845 0.000119471 0.000319519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319519 RMS 0.000099381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178303 RMS 0.000044844 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 26 27 31 33 34 38 39 41 42 43 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07928 -0.00009 0.00452 0.01071 0.01200 Eigenvalues --- 0.01582 0.01736 0.01841 0.01932 0.02478 Eigenvalues --- 0.02748 0.02969 0.03471 0.03822 0.04023 Eigenvalues --- 0.04104 0.04649 0.04803 0.04895 0.05185 Eigenvalues --- 0.05482 0.05686 0.06035 0.06279 0.06930 Eigenvalues --- 0.07180 0.08127 0.08305 0.09185 0.10075 Eigenvalues --- 0.11673 0.12870 0.13286 0.13367 0.15623 Eigenvalues --- 0.16001 0.18862 0.21208 0.23083 0.25259 Eigenvalues --- 0.26705 0.28224 0.28925 0.30042 0.31257 Eigenvalues --- 0.33974 0.37806 0.38034 0.39783 0.39885 Eigenvalues --- 0.39951 0.40166 0.40506 0.40579 0.40715 Eigenvalues --- 0.41002 0.41345 0.42875 0.45904 0.59469 Eigenvalues --- 0.62744 0.73428 0.85758 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D19 D23 1 0.59197 0.56102 -0.15536 0.13609 -0.13524 D35 R2 D7 D16 D18 1 -0.11789 0.11722 0.10637 -0.10319 0.10255 RFO step: Lambda0=3.066766700D-08 Lambda=-1.00900781D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.16316016 RMS(Int)= 0.05916795 Iteration 2 RMS(Cart)= 0.05589062 RMS(Int)= 0.00631561 Iteration 3 RMS(Cart)= 0.00357365 RMS(Int)= 0.00513834 Iteration 4 RMS(Cart)= 0.00001836 RMS(Int)= 0.00513831 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00513831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02615 -0.00001 0.00000 -0.00024 -0.00024 2.02591 R2 2.63882 -0.00010 0.00000 -0.00448 -0.00276 2.63606 R3 2.59043 -0.00013 0.00000 -0.00428 -0.00343 2.58700 R4 2.02615 -0.00001 0.00000 -0.00079 -0.00079 2.02536 R5 2.59000 0.00009 0.00000 0.00842 0.00936 2.59936 R6 2.01267 0.00000 0.00000 0.00107 0.00107 2.01374 R7 2.58949 -0.00018 0.00000 -0.01244 -0.01855 2.57094 R8 4.21612 0.00003 0.00000 0.03307 0.03192 4.24804 R9 2.79805 0.00013 0.00000 -0.00364 -0.00409 2.79396 R10 2.01259 0.00007 0.00000 0.00614 0.00614 2.01873 R11 4.21729 -0.00001 0.00000 -0.06220 -0.06297 4.15431 R12 2.79859 -0.00002 0.00000 -0.00251 -0.00378 2.79480 R13 2.02961 -0.00001 0.00000 0.00030 0.00030 2.02992 R14 2.86825 -0.00007 0.00000 -0.00560 -0.00477 2.86348 R15 2.02961 0.00002 0.00000 -0.00116 -0.00116 2.02845 R16 2.86847 -0.00015 0.00000 -0.01560 -0.01500 2.85347 R17 2.04408 -0.00001 0.00000 0.00104 0.00104 2.04512 R18 2.05035 0.00000 0.00000 -0.00117 -0.00117 2.04918 R19 2.94829 -0.00001 0.00000 -0.00768 -0.00646 2.94183 R20 2.04407 -0.00001 0.00000 -0.00163 -0.00163 2.04244 R21 2.05032 -0.00001 0.00000 0.00006 0.00006 2.05038 R22 2.25197 0.00010 0.00000 0.00393 0.00393 2.25589 R23 2.63380 0.00013 0.00000 0.00095 0.00291 2.63672 R24 2.25187 0.00018 0.00000 0.00810 0.00810 2.25997 R25 2.63425 0.00008 0.00000 0.01706 0.01954 2.65378 A1 2.08574 0.00000 0.00000 -0.00145 0.00111 2.08684 A2 2.09502 0.00000 0.00000 -0.01125 -0.00847 2.08655 A3 2.07486 0.00000 0.00000 0.00528 -0.00078 2.07408 A4 2.08568 0.00000 0.00000 -0.00346 -0.00096 2.08472 A5 2.07482 0.00002 0.00000 0.00170 -0.00393 2.07089 A6 2.09507 -0.00003 0.00000 0.00060 0.00329 2.09837 A7 2.21606 -0.00003 0.00000 -0.02962 -0.03142 2.18464 A8 1.55910 -0.00001 0.00000 0.05816 0.06431 1.62341 A9 2.10270 0.00001 0.00000 0.01989 0.02199 2.12469 A10 1.87788 0.00000 0.00000 0.02550 0.00999 1.88787 A11 1.88788 0.00002 0.00000 0.00780 0.00844 1.89632 A12 1.64741 0.00002 0.00000 -0.08910 -0.08040 1.56702 A13 2.21631 -0.00004 0.00000 -0.00932 -0.01164 2.20468 A14 1.87840 0.00002 0.00000 -0.01685 -0.03484 1.84356 A15 1.88793 0.00000 0.00000 -0.00633 -0.00450 1.88342 A16 1.55896 0.00000 0.00000 -0.06275 -0.05687 1.50208 A17 2.10220 0.00004 0.00000 0.01032 0.01151 2.11370 A18 1.64745 -0.00003 0.00000 0.11018 0.11829 1.76575 A19 1.70883 -0.00001 0.00000 -0.03155 -0.03024 1.67858 A20 2.08008 0.00000 0.00000 0.00116 0.00184 2.08192 A21 2.09642 0.00002 0.00000 0.03659 0.02989 2.12631 A22 1.71732 -0.00001 0.00000 0.00264 0.00758 1.72490 A23 1.63924 0.00002 0.00000 -0.01413 -0.02103 1.61822 A24 2.03532 -0.00002 0.00000 -0.02024 -0.01489 2.02042 A25 1.70968 -0.00006 0.00000 0.00834 0.00840 1.71808 A26 2.07976 0.00003 0.00000 0.00718 0.00749 2.08725 A27 2.09761 -0.00005 0.00000 -0.05558 -0.06054 2.03707 A28 1.71752 0.00001 0.00000 -0.02151 -0.01724 1.70029 A29 1.63775 0.00004 0.00000 0.03163 0.02485 1.66261 A30 2.03461 0.00003 0.00000 0.04084 0.04658 2.08119 A31 1.93135 0.00001 0.00000 -0.01173 -0.00515 1.92620 A32 1.86425 0.00000 0.00000 0.02040 0.02677 1.89103 A33 1.96326 -0.00002 0.00000 -0.00137 -0.02254 1.94072 A34 1.86334 -0.00001 0.00000 -0.00653 -0.00974 1.85360 A35 1.93881 -0.00001 0.00000 -0.00305 0.00048 1.93928 A36 1.89821 0.00003 0.00000 0.00327 0.01210 1.91031 A37 1.96266 0.00002 0.00000 0.01312 -0.01238 1.95028 A38 1.93145 -0.00005 0.00000 -0.00319 0.00560 1.93706 A39 1.86522 -0.00002 0.00000 -0.02805 -0.02120 1.84403 A40 1.93836 0.00003 0.00000 0.00488 0.01202 1.95038 A41 1.89843 0.00001 0.00000 -0.00043 0.00694 1.90537 A42 1.86317 0.00001 0.00000 0.01241 0.00849 1.87166 A43 2.29197 0.00008 0.00000 0.00773 0.00955 2.30152 A44 1.85194 0.00010 0.00000 0.01787 0.01428 1.86622 A45 2.13922 -0.00018 0.00000 -0.02558 -0.02382 2.11540 A46 2.29246 0.00001 0.00000 0.00554 0.00691 2.29936 A47 1.85212 0.00004 0.00000 0.00201 -0.00065 1.85147 A48 2.13856 -0.00005 0.00000 -0.00766 -0.00644 2.13212 A49 1.93269 -0.00017 0.00000 -0.01693 -0.01617 1.91652 D1 -0.00105 0.00001 0.00000 0.06447 0.06467 0.06362 D2 2.89046 -0.00001 0.00000 0.05936 0.05818 2.94863 D3 -2.89275 0.00002 0.00000 0.09910 0.09983 -2.79292 D4 -0.00124 0.00000 0.00000 0.09399 0.09333 0.09209 D5 -1.75881 0.00001 0.00000 0.03560 0.02981 -1.72900 D6 0.06095 0.00000 0.00000 0.01976 0.02085 0.08180 D7 2.79248 0.00000 0.00000 0.06293 0.06732 2.85979 D8 1.13152 0.00001 0.00000 0.00224 -0.00393 1.12759 D9 2.95129 -0.00001 0.00000 -0.01360 -0.01290 2.93839 D10 -0.60037 -0.00001 0.00000 0.02956 0.03357 -0.56680 D11 -1.13061 0.00000 0.00000 -0.00018 0.00648 -1.12414 D12 -2.95104 0.00002 0.00000 0.01805 0.01954 -2.93150 D13 0.60032 -0.00001 0.00000 0.02917 0.02572 0.62604 D14 1.75951 -0.00002 0.00000 -0.00591 -0.00071 1.75881 D15 -0.06091 0.00000 0.00000 0.01232 0.01236 -0.04856 D16 -2.79273 -0.00002 0.00000 0.02344 0.01854 -2.77419 D17 0.00010 0.00000 0.00000 0.08869 0.08900 0.08910 D18 -1.79633 0.00000 0.00000 0.19215 0.19722 -1.59911 D19 2.72609 0.00002 0.00000 0.07772 0.08059 2.80668 D20 1.79614 -0.00003 0.00000 0.17383 0.16733 1.96347 D21 -0.00028 -0.00003 0.00000 0.27728 0.27554 0.27526 D22 -1.76105 -0.00001 0.00000 0.16285 0.15892 -1.60213 D23 -2.72654 -0.00001 0.00000 0.08703 0.08438 -2.64215 D24 1.76022 -0.00001 0.00000 0.19049 0.19260 1.95282 D25 -0.00055 0.00002 0.00000 0.07606 0.07597 0.07542 D26 -3.05269 -0.00005 0.00000 -0.25164 -0.25153 2.97897 D27 -0.93736 -0.00003 0.00000 -0.24745 -0.24599 -1.18336 D28 1.11498 0.00001 0.00000 -0.20261 -0.19616 0.91881 D29 0.98168 -0.00001 0.00000 -0.24902 -0.24781 0.73387 D30 3.09700 0.00001 0.00000 -0.24483 -0.24227 2.85473 D31 -1.13385 0.00005 0.00000 -0.19999 -0.19244 -1.32629 D32 -0.94926 -0.00004 0.00000 -0.22973 -0.22963 -1.17889 D33 1.16607 -0.00002 0.00000 -0.22554 -0.22410 0.94197 D34 -3.06478 0.00002 0.00000 -0.18069 -0.17427 3.04414 D35 0.30731 -0.00002 0.00000 -0.02369 -0.02192 0.28539 D36 -2.84519 -0.00002 0.00000 -0.03497 -0.03476 -2.87995 D37 3.06588 -0.00002 0.00000 -0.03587 -0.03240 3.03348 D38 -0.08662 -0.00002 0.00000 -0.04715 -0.04523 -0.13185 D39 -1.29505 -0.00001 0.00000 -0.04062 -0.04989 -1.34494 D40 1.83563 -0.00001 0.00000 -0.05190 -0.06272 1.77291 D41 -0.98117 -0.00001 0.00000 -0.24911 -0.24764 -1.22881 D42 -3.09655 0.00000 0.00000 -0.24289 -0.24373 2.94290 D43 1.13330 0.00001 0.00000 -0.21974 -0.22540 0.90790 D44 3.05285 0.00003 0.00000 -0.21002 -0.20930 2.84355 D45 0.93746 0.00004 0.00000 -0.20380 -0.20539 0.73207 D46 -1.11587 0.00005 0.00000 -0.18064 -0.18706 -1.30292 D47 0.94994 -0.00001 0.00000 -0.21869 -0.21732 0.73261 D48 -1.16545 -0.00001 0.00000 -0.21247 -0.21341 -1.37886 D49 3.06441 0.00001 0.00000 -0.18931 -0.19508 2.86932 D50 -3.06491 0.00001 0.00000 -0.07447 -0.07823 3.14005 D51 0.08753 0.00000 0.00000 -0.07681 -0.07904 0.00849 D52 -0.30673 0.00001 0.00000 -0.08978 -0.09236 -0.39910 D53 2.84570 0.00000 0.00000 -0.09211 -0.09318 2.75252 D54 1.29544 0.00000 0.00000 -0.09676 -0.08633 1.20911 D55 -1.83531 -0.00002 0.00000 -0.09910 -0.08715 -1.92245 D56 2.74770 -0.00001 0.00000 -0.30166 -0.30446 2.44324 D57 -1.51365 -0.00001 0.00000 -0.30397 -0.30360 -1.81724 D58 0.56773 0.00002 0.00000 -0.28762 -0.28488 0.28285 D59 0.97636 -0.00001 0.00000 -0.26303 -0.26078 0.71558 D60 2.99820 -0.00001 0.00000 -0.26533 -0.25991 2.73828 D61 -1.20361 0.00001 0.00000 -0.24899 -0.24120 -1.44480 D62 -0.79379 0.00000 0.00000 -0.25513 -0.25618 -1.04998 D63 1.22804 -0.00001 0.00000 -0.25743 -0.25531 0.97273 D64 -2.97376 0.00002 0.00000 -0.24109 -0.23660 3.07283 D65 -0.56202 0.00002 0.00000 -0.28749 -0.28583 -0.84785 D66 -2.74104 0.00000 0.00000 -0.30126 -0.29661 -3.03765 D67 1.51991 0.00003 0.00000 -0.29847 -0.29756 1.22235 D68 1.20964 -0.00004 0.00000 -0.26889 -0.27376 0.93588 D69 -0.96938 -0.00005 0.00000 -0.28267 -0.28455 -1.25393 D70 -2.99162 -0.00003 0.00000 -0.27988 -0.28549 3.00608 D71 2.97912 -0.00001 0.00000 -0.26974 -0.27092 2.70819 D72 0.80010 -0.00002 0.00000 -0.28352 -0.28171 0.51839 D73 -1.22214 0.00001 0.00000 -0.28073 -0.28266 -1.50479 D74 -0.00404 0.00001 0.00000 0.38773 0.38598 0.38194 D75 2.17118 -0.00002 0.00000 0.39715 0.39319 2.56437 D76 -2.06649 0.00002 0.00000 0.41484 0.41511 -1.65139 D77 -2.17991 0.00002 0.00000 0.40659 0.40894 -1.77098 D78 -0.00469 -0.00001 0.00000 0.41601 0.41614 0.41145 D79 2.04082 0.00003 0.00000 0.43371 0.43806 2.47888 D80 2.05743 0.00002 0.00000 0.41432 0.41317 2.47060 D81 -2.05053 -0.00001 0.00000 0.42374 0.42038 -1.63015 D82 -0.00502 0.00002 0.00000 0.44144 0.44230 0.43727 D83 -0.14606 0.00000 0.00000 0.04873 0.05206 -0.09400 D84 3.00519 -0.00001 0.00000 0.04642 0.05113 3.05633 D85 0.14576 0.00000 0.00000 -0.00487 -0.00820 0.13756 D86 -3.00555 0.00000 0.00000 -0.01481 -0.01941 -3.02496 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.781987 0.001800 NO RMS Displacement 0.205293 0.001200 NO Predicted change in Energy=-2.069155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746260 0.713561 1.599349 2 1 0 -1.157614 0.851400 2.484686 3 6 0 -3.136261 0.802178 1.676234 4 1 0 -3.596737 1.065116 2.607647 5 6 0 -3.090306 2.816924 -0.270979 6 1 0 -3.555633 2.686895 -1.220780 7 6 0 -1.747722 2.861898 -0.055676 8 1 0 -0.986093 2.850747 -0.804666 9 6 0 -1.146658 0.790809 0.371088 10 1 0 -0.081026 0.913157 0.313350 11 6 0 -3.859571 0.853312 0.507359 12 1 0 -4.900158 1.114821 0.538963 13 6 0 -1.817623 0.261963 -0.880403 14 1 0 -1.646402 0.933260 -1.711830 15 1 0 -1.347695 -0.677801 -1.148526 16 6 0 -3.339932 0.032922 -0.648934 17 1 0 -3.913963 0.220318 -1.545327 18 1 0 -3.506237 -1.002687 -0.371252 19 6 0 -1.518827 3.502979 1.257300 20 6 0 -3.770916 3.517191 0.839137 21 8 0 -0.518065 3.753445 1.857986 22 8 0 -4.918489 3.804251 1.014962 23 8 0 -2.773985 3.809572 1.783999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072066 0.000000 3 C 1.394943 2.138004 0.000000 4 H 2.136473 2.451553 1.071777 0.000000 5 C 3.119090 3.897727 2.802312 3.407608 0.000000 6 H 3.888574 4.780169 3.481483 4.157970 1.065627 7 C 2.711911 3.292988 3.028201 3.706828 1.360481 8 H 3.305254 3.853134 3.869718 4.652721 2.171100 9 C 1.368983 2.114494 2.379507 3.328712 2.880132 10 H 2.113442 2.424367 3.347272 4.200846 3.608536 11 C 2.382867 3.348193 1.375522 2.127241 2.247966 12 H 3.351492 4.226330 2.121901 2.445573 2.613184 13 C 2.521548 3.479493 2.926949 3.997098 2.918723 14 H 3.319962 4.225679 3.703490 4.741210 2.776527 15 H 3.105730 3.946494 3.656306 4.712195 4.002485 16 C 2.838632 3.905379 2.457568 3.425885 2.820609 17 H 3.851132 4.923081 3.364794 4.249884 3.007448 18 H 3.150602 4.136429 2.754382 3.627373 3.843499 19 C 2.819499 2.944117 3.175834 3.476251 2.296923 20 C 3.540832 4.079659 2.911153 3.028306 1.478500 21 O 3.288807 3.037045 3.949425 4.155397 3.467850 22 O 4.467315 5.002359 3.553317 3.433152 2.443504 23 O 3.267353 3.443022 3.031052 2.981166 2.303984 6 7 8 9 10 6 H 0.000000 7 C 2.157925 0.000000 8 H 2.608168 1.068264 0.000000 9 C 3.454324 2.198367 2.377294 0.000000 10 H 4.191969 2.590685 2.413164 1.074185 0.000000 11 C 2.537887 2.968389 3.737383 2.717052 3.783995 12 H 2.715853 3.652907 4.487615 3.771197 4.828623 13 C 3.002804 2.728502 2.720107 1.515290 2.205645 14 H 2.638471 2.544161 2.221646 2.146762 2.559719 15 H 4.025095 3.726099 3.563656 2.122842 2.504532 16 C 2.723437 3.300029 3.674908 2.534815 3.510167 17 H 2.513510 3.726877 4.005018 3.414102 4.315799 18 H 3.786444 4.257580 4.624709 3.055374 3.983869 19 C 3.309903 1.478947 2.227311 2.877455 3.108937 20 C 2.231367 2.307252 3.301738 3.812999 4.546728 21 O 4.454566 2.443157 2.850198 3.373901 3.262536 22 O 2.846823 3.476789 4.436660 4.870536 5.679061 23 O 3.301527 2.309915 3.288935 3.709103 4.219486 11 12 13 14 15 11 C 0.000000 12 H 1.073409 0.000000 13 C 2.538726 3.499141 0.000000 14 H 3.135173 3.960551 1.082233 0.000000 15 H 3.375764 4.322164 1.084379 1.732644 0.000000 16 C 1.509992 2.239623 1.556747 2.192807 2.173414 17 H 2.148758 2.473253 2.199660 2.382823 2.747690 18 H 2.083635 2.693575 2.170252 3.000672 2.317113 19 C 3.614171 4.201512 3.894000 3.928799 4.826614 20 C 2.685924 2.671456 4.167575 4.206863 5.236484 21 O 4.626081 5.282508 4.623643 4.687235 5.418795 22 O 3.176006 2.731290 5.074996 5.136588 6.125360 23 O 3.398203 3.651357 4.538634 4.665344 5.547119 16 17 18 19 20 16 C 0.000000 17 H 1.080810 0.000000 18 H 1.085012 1.743685 0.000000 19 C 4.357918 4.936321 5.186811 0.000000 20 C 3.813166 4.071303 4.686619 2.290626 0.000000 21 O 5.299988 5.966377 6.043134 1.193768 3.416856 22 O 4.413991 4.517602 5.198336 3.421578 1.195927 23 O 4.527974 5.026600 5.323452 1.395290 1.404322 21 22 23 21 O 0.000000 22 O 4.480736 0.000000 23 O 2.257831 2.278232 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927790 -0.981183 -1.274836 2 1 0 0.475738 -1.704001 -1.924842 3 6 0 0.740592 0.378901 -1.521810 4 1 0 0.098935 0.685356 -2.323725 5 6 0 -0.308810 0.677408 1.059392 6 1 0 0.168856 1.289145 1.789578 7 6 0 -0.364310 -0.681583 1.090577 8 1 0 -0.010012 -1.311402 1.877336 9 6 0 1.386449 -1.372035 -0.045616 10 1 0 1.355752 -2.412348 0.220239 11 6 0 1.127504 1.283232 -0.560279 12 1 0 0.819677 2.308286 -0.642220 13 6 0 2.339109 -0.513774 0.761806 14 1 0 2.071753 -0.538445 1.810205 15 1 0 3.330943 -0.946553 0.692196 16 6 0 2.372245 0.947411 0.225800 17 1 0 2.532631 1.662014 1.020639 18 1 0 3.196423 1.052315 -0.472037 19 6 0 -1.468219 -1.112169 0.205555 20 6 0 -1.433916 1.177923 0.241111 21 8 0 -1.885680 -2.193782 -0.078911 22 8 0 -1.829186 2.285431 0.023326 23 8 0 -2.029046 0.044707 -0.336611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2426630 0.8977880 0.6757579 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.2318123755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998843 0.047714 -0.000040 -0.006084 Ang= 5.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606074150 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002275659 -0.000301382 0.003768564 2 1 0.000018191 -0.000482794 0.000055976 3 6 -0.006748738 0.003142425 -0.001300769 4 1 0.000257309 -0.000898667 0.000715875 5 6 -0.009814819 0.004149254 -0.001885270 6 1 -0.003153273 0.000668121 0.001789194 7 6 0.009548099 -0.001548155 -0.003179375 8 1 -0.000483155 0.001155194 0.002842604 9 6 0.005972921 0.001970159 -0.002674204 10 1 0.000229480 -0.000572143 0.001246134 11 6 0.005456019 0.000295569 0.009661282 12 1 0.000110610 -0.002041565 -0.001078789 13 6 -0.003994889 -0.002186976 -0.002091374 14 1 0.000035874 -0.000797358 -0.000638841 15 1 -0.001315664 -0.001482331 0.001612404 16 6 -0.000335222 -0.000881379 -0.004102729 17 1 0.001950264 0.000675456 -0.001916456 18 1 0.001350141 -0.001028052 -0.002099140 19 6 0.005457607 0.006852514 0.010580793 20 6 -0.006075126 0.001815522 0.005199465 21 8 -0.001014210 -0.002072342 -0.005101970 22 8 0.007441104 -0.001719593 -0.001770282 23 8 -0.002616863 -0.004711477 -0.009633093 ------------------------------------------------------------------- Cartesian Forces: Max 0.010580793 RMS 0.003874142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010076678 RMS 0.001838835 Search for a saddle point. Step number 48 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 19 21 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07901 0.00151 0.00191 0.01056 0.01164 Eigenvalues --- 0.01613 0.01731 0.01838 0.01968 0.02494 Eigenvalues --- 0.02681 0.02971 0.03532 0.03757 0.04037 Eigenvalues --- 0.04080 0.04637 0.04783 0.04899 0.05202 Eigenvalues --- 0.05569 0.05654 0.06065 0.06268 0.06978 Eigenvalues --- 0.07189 0.08131 0.08302 0.09198 0.10067 Eigenvalues --- 0.11698 0.12810 0.13215 0.13283 0.15531 Eigenvalues --- 0.15969 0.18925 0.20601 0.23226 0.24773 Eigenvalues --- 0.26272 0.28165 0.28641 0.30155 0.31255 Eigenvalues --- 0.33973 0.37816 0.38037 0.39780 0.39875 Eigenvalues --- 0.39942 0.40164 0.40498 0.40588 0.40713 Eigenvalues --- 0.40999 0.41384 0.42729 0.45866 0.59361 Eigenvalues --- 0.62774 0.73355 0.85883 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D23 D19 1 0.59978 0.55879 -0.15447 -0.13685 0.12816 D35 R2 D20 D7 R5 1 -0.11801 0.11615 -0.10876 0.10702 -0.10365 RFO step: Lambda0=1.283838373D-05 Lambda=-4.54936841D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06540760 RMS(Int)= 0.00186251 Iteration 2 RMS(Cart)= 0.00252833 RMS(Int)= 0.00052550 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00052549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02591 -0.00001 0.00000 0.00036 0.00036 2.02627 R2 2.63606 0.00162 0.00000 0.00210 0.00221 2.63827 R3 2.58700 0.00521 0.00000 0.01095 0.01115 2.59815 R4 2.02536 0.00029 0.00000 0.00049 0.00049 2.02585 R5 2.59936 -0.00320 0.00000 -0.00887 -0.00895 2.59041 R6 2.01374 -0.00030 0.00000 -0.00132 -0.00132 2.01242 R7 2.57094 0.01008 0.00000 0.02575 0.02519 2.59612 R8 4.24804 0.00191 0.00000 0.00928 0.00931 4.25736 R9 2.79396 -0.00229 0.00000 -0.00002 -0.00005 2.79391 R10 2.01873 -0.00235 0.00000 -0.00554 -0.00554 2.01319 R11 4.15431 0.00214 0.00000 0.01192 0.01178 4.16609 R12 2.79480 0.00130 0.00000 0.01110 0.01090 2.80570 R13 2.02992 0.00010 0.00000 -0.00005 -0.00005 2.02987 R14 2.86348 0.00430 0.00000 0.01380 0.01385 2.87733 R15 2.02845 -0.00064 0.00000 -0.00021 -0.00021 2.02824 R16 2.85347 0.00675 0.00000 0.01790 0.01795 2.87142 R17 2.04512 0.00000 0.00000 -0.00049 -0.00049 2.04463 R18 2.04918 0.00032 0.00000 0.00063 0.00063 2.04981 R19 2.94183 -0.00281 0.00000 -0.00643 -0.00641 2.93541 R20 2.04244 0.00067 0.00000 0.00099 0.00099 2.04343 R21 2.05038 0.00024 0.00000 0.00041 0.00041 2.05079 R22 2.25589 -0.00385 0.00000 -0.00650 -0.00650 2.24940 R23 2.63672 -0.00002 0.00000 -0.00487 -0.00460 2.63211 R24 2.25997 -0.00781 0.00000 -0.00686 -0.00686 2.25311 R25 2.65378 -0.00320 0.00000 -0.01683 -0.01646 2.63732 A1 2.08684 -0.00007 0.00000 0.00071 0.00084 2.08768 A2 2.08655 -0.00006 0.00000 0.00083 0.00092 2.08747 A3 2.07408 0.00034 0.00000 0.00382 0.00338 2.07746 A4 2.08472 -0.00031 0.00000 0.00009 0.00032 2.08504 A5 2.07089 -0.00025 0.00000 -0.00114 -0.00183 2.06906 A6 2.09837 0.00078 0.00000 0.00483 0.00513 2.10350 A7 2.18464 0.00142 0.00000 0.02760 0.02751 2.21215 A8 1.62341 -0.00043 0.00000 -0.02963 -0.02892 1.59449 A9 2.12469 -0.00060 0.00000 -0.01607 -0.01588 2.10881 A10 1.88787 -0.00090 0.00000 -0.00525 -0.00661 1.88126 A11 1.89632 -0.00060 0.00000 -0.00517 -0.00530 1.89101 A12 1.56702 0.00070 0.00000 0.01964 0.02046 1.58748 A13 2.20468 0.00130 0.00000 0.01476 0.01411 2.21879 A14 1.84356 -0.00119 0.00000 0.01772 0.01579 1.85935 A15 1.88342 -0.00026 0.00000 -0.00109 -0.00094 1.88248 A16 1.50208 0.00051 0.00000 0.03163 0.03168 1.53376 A17 2.11370 -0.00120 0.00000 -0.02218 -0.02179 2.09191 A18 1.76575 0.00106 0.00000 -0.03556 -0.03465 1.73110 A19 1.67858 -0.00011 0.00000 0.01240 0.01269 1.69127 A20 2.08192 0.00047 0.00000 -0.00205 -0.00236 2.07956 A21 2.12631 -0.00160 0.00000 -0.01253 -0.01312 2.11319 A22 1.72490 -0.00009 0.00000 0.01050 0.01110 1.73600 A23 1.61822 0.00078 0.00000 0.01085 0.00990 1.62812 A24 2.02042 0.00091 0.00000 0.00263 0.00292 2.02334 A25 1.71808 0.00150 0.00000 -0.00077 -0.00094 1.71714 A26 2.08725 -0.00106 0.00000 -0.00243 -0.00231 2.08495 A27 2.03707 0.00151 0.00000 0.02867 0.02813 2.06520 A28 1.70029 -0.00042 0.00000 0.00588 0.00626 1.70655 A29 1.66261 -0.00065 0.00000 -0.00622 -0.00672 1.65588 A30 2.08119 -0.00061 0.00000 -0.02590 -0.02535 2.05584 A31 1.92620 -0.00057 0.00000 -0.00604 -0.00535 1.92085 A32 1.89103 0.00059 0.00000 -0.00840 -0.00775 1.88328 A33 1.94072 0.00096 0.00000 0.01762 0.01550 1.95622 A34 1.85360 0.00056 0.00000 0.00859 0.00822 1.86182 A35 1.93928 0.00017 0.00000 -0.00292 -0.00264 1.93664 A36 1.91031 -0.00173 0.00000 -0.00965 -0.00861 1.90170 A37 1.95028 -0.00020 0.00000 0.00686 0.00435 1.95463 A38 1.93706 0.00208 0.00000 0.01030 0.01117 1.94822 A39 1.84403 0.00087 0.00000 0.00761 0.00834 1.85237 A40 1.95038 -0.00114 0.00000 -0.01141 -0.01080 1.93958 A41 1.90537 -0.00168 0.00000 -0.01386 -0.01312 1.89225 A42 1.87166 0.00012 0.00000 0.00079 0.00021 1.87186 A43 2.30152 -0.00249 0.00000 -0.01333 -0.01305 2.28847 A44 1.86622 -0.00416 0.00000 -0.01098 -0.01153 1.85469 A45 2.11540 0.00664 0.00000 0.02431 0.02458 2.13998 A46 2.29936 0.00020 0.00000 -0.00399 -0.00386 2.29551 A47 1.85147 -0.00151 0.00000 0.00036 0.00006 1.85153 A48 2.13212 0.00132 0.00000 0.00382 0.00395 2.13606 A49 1.91652 0.00660 0.00000 0.01720 0.01725 1.93377 D1 0.06362 -0.00027 0.00000 -0.01832 -0.01821 0.04541 D2 2.94863 0.00078 0.00000 -0.00133 -0.00134 2.94730 D3 -2.79292 -0.00107 0.00000 -0.03938 -0.03922 -2.83214 D4 0.09209 -0.00002 0.00000 -0.02238 -0.02235 0.06975 D5 -1.72900 0.00008 0.00000 -0.01755 -0.01822 -1.74722 D6 0.08180 0.00002 0.00000 0.00175 0.00190 0.08370 D7 2.85979 -0.00048 0.00000 -0.03607 -0.03543 2.82436 D8 1.12759 0.00088 0.00000 0.00349 0.00277 1.13036 D9 2.93839 0.00082 0.00000 0.02278 0.02290 2.96129 D10 -0.56680 0.00031 0.00000 -0.01504 -0.01444 -0.58124 D11 -1.12414 -0.00089 0.00000 -0.00826 -0.00771 -1.13185 D12 -2.93150 -0.00101 0.00000 -0.01404 -0.01388 -2.94538 D13 0.62604 -0.00047 0.00000 -0.00885 -0.00911 0.61694 D14 1.75881 0.00000 0.00000 0.00815 0.00861 1.76742 D15 -0.04856 -0.00012 0.00000 0.00236 0.00244 -0.04611 D16 -2.77419 0.00043 0.00000 0.00755 0.00721 -2.76698 D17 0.08910 0.00052 0.00000 0.00350 0.00379 0.09289 D18 -1.59911 0.00031 0.00000 -0.05659 -0.05599 -1.65511 D19 2.80668 -0.00027 0.00000 -0.02380 -0.02337 2.78330 D20 1.96347 -0.00002 0.00000 -0.02526 -0.02576 1.93771 D21 0.27526 -0.00023 0.00000 -0.08535 -0.08555 0.18972 D22 -1.60213 -0.00080 0.00000 -0.05256 -0.05293 -1.65506 D23 -2.64215 0.00021 0.00000 -0.00718 -0.00734 -2.64949 D24 1.95282 -0.00001 0.00000 -0.06726 -0.06712 1.88570 D25 0.07542 -0.00058 0.00000 -0.03448 -0.03450 0.04092 D26 2.97897 0.00266 0.00000 0.09783 0.09785 3.07682 D27 -1.18336 0.00181 0.00000 0.09660 0.09682 -1.08654 D28 0.91881 0.00097 0.00000 0.06986 0.07059 0.98940 D29 0.73387 0.00159 0.00000 0.08282 0.08272 0.81660 D30 2.85473 0.00074 0.00000 0.08159 0.08169 2.93642 D31 -1.32629 -0.00009 0.00000 0.05485 0.05546 -1.27082 D32 -1.17889 0.00208 0.00000 0.08206 0.08205 -1.09684 D33 0.94197 0.00124 0.00000 0.08084 0.08102 1.02299 D34 3.04414 0.00040 0.00000 0.05410 0.05479 3.09893 D35 0.28539 -0.00044 0.00000 -0.01426 -0.01391 0.27148 D36 -2.87995 -0.00006 0.00000 -0.00464 -0.00434 -2.88429 D37 3.03348 0.00043 0.00000 0.00812 0.00843 3.04192 D38 -0.13185 0.00081 0.00000 0.01774 0.01800 -0.11385 D39 -1.34494 -0.00035 0.00000 0.00896 0.00806 -1.33688 D40 1.77291 0.00003 0.00000 0.01858 0.01763 1.79054 D41 -1.22881 0.00159 0.00000 0.07913 0.07945 -1.14935 D42 2.94290 0.00116 0.00000 0.07590 0.07608 3.01898 D43 0.90790 0.00009 0.00000 0.06970 0.06950 0.97740 D44 2.84355 0.00023 0.00000 0.05212 0.05195 2.89550 D45 0.73207 -0.00021 0.00000 0.04889 0.04858 0.78065 D46 -1.30292 -0.00128 0.00000 0.04269 0.04200 -1.26093 D47 0.73261 0.00132 0.00000 0.07012 0.07003 0.80265 D48 -1.37886 0.00088 0.00000 0.06689 0.06666 -1.31220 D49 2.86932 -0.00019 0.00000 0.06069 0.06008 2.92940 D50 3.14005 -0.00006 0.00000 0.03865 0.03813 -3.10500 D51 0.00849 0.00027 0.00000 0.03874 0.03837 0.04686 D52 -0.39910 -0.00009 0.00000 0.02342 0.02324 -0.37585 D53 2.75252 0.00025 0.00000 0.02352 0.02348 2.77601 D54 1.20911 0.00089 0.00000 0.03441 0.03542 1.24453 D55 -1.92245 0.00123 0.00000 0.03450 0.03566 -1.88679 D56 2.44324 0.00016 0.00000 0.09088 0.09058 2.53382 D57 -1.81724 0.00086 0.00000 0.09306 0.09310 -1.72414 D58 0.28285 -0.00032 0.00000 0.08651 0.08686 0.36972 D59 0.71558 0.00003 0.00000 0.07110 0.07139 0.78697 D60 2.73828 0.00072 0.00000 0.07328 0.07391 2.81219 D61 -1.44480 -0.00045 0.00000 0.06673 0.06767 -1.37713 D62 -1.04998 -0.00039 0.00000 0.05353 0.05348 -0.99649 D63 0.97273 0.00030 0.00000 0.05571 0.05600 1.02873 D64 3.07283 -0.00088 0.00000 0.04916 0.04977 3.12259 D65 -0.84785 0.00038 0.00000 0.08642 0.08647 -0.76138 D66 -3.03765 0.00044 0.00000 0.08840 0.08882 -2.94883 D67 1.22235 -0.00122 0.00000 0.07805 0.07809 1.30044 D68 0.93588 0.00204 0.00000 0.08804 0.08741 1.02329 D69 -1.25393 0.00210 0.00000 0.09001 0.08976 -1.16417 D70 3.00608 0.00044 0.00000 0.07967 0.07903 3.08511 D71 2.70819 0.00104 0.00000 0.08582 0.08570 2.79390 D72 0.51839 0.00110 0.00000 0.08779 0.08805 0.60644 D73 -1.50479 -0.00056 0.00000 0.07745 0.07732 -1.42747 D74 0.38194 -0.00153 0.00000 -0.12079 -0.12088 0.26106 D75 2.56437 0.00020 0.00000 -0.11066 -0.11110 2.45327 D76 -1.65139 -0.00143 0.00000 -0.12557 -0.12549 -1.77688 D77 -1.77098 -0.00160 0.00000 -0.12354 -0.12322 -1.89419 D78 0.41145 0.00013 0.00000 -0.11341 -0.11344 0.29801 D79 2.47888 -0.00150 0.00000 -0.12832 -0.12783 2.35105 D80 2.47060 -0.00132 0.00000 -0.12642 -0.12646 2.34414 D81 -1.63015 0.00041 0.00000 -0.11629 -0.11669 -1.74684 D82 0.43727 -0.00123 0.00000 -0.13120 -0.13107 0.30620 D83 -0.09400 -0.00015 0.00000 -0.02876 -0.02855 -0.12255 D84 3.05633 0.00020 0.00000 -0.02845 -0.02810 3.02823 D85 0.13756 0.00004 0.00000 0.00938 0.00910 0.14666 D86 -3.02496 0.00036 0.00000 0.01773 0.01746 -3.00750 Item Value Threshold Converged? Maximum Force 0.010077 0.000450 NO RMS Force 0.001839 0.000300 NO Maximum Displacement 0.254285 0.001800 NO RMS Displacement 0.065283 0.001200 NO Predicted change in Energy=-3.148124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774681 0.738186 1.620888 2 1 0 -1.206689 0.884812 2.518449 3 6 0 -3.168883 0.792075 1.670152 4 1 0 -3.655289 1.021204 2.597605 5 6 0 -3.137794 2.834242 -0.249186 6 1 0 -3.672962 2.719618 -1.162712 7 6 0 -1.773110 2.867919 -0.094742 8 1 0 -1.038384 2.863786 -0.866170 9 6 0 -1.146842 0.812860 0.400009 10 1 0 -0.080778 0.940236 0.366809 11 6 0 -3.864957 0.834148 0.489998 12 1 0 -4.914695 1.057359 0.504000 13 6 0 -1.786180 0.223531 -0.849914 14 1 0 -1.549106 0.834142 -1.711087 15 1 0 -1.339792 -0.749307 -1.025771 16 6 0 -3.322427 0.053392 -0.695300 17 1 0 -3.837165 0.310207 -1.610930 18 1 0 -3.532760 -0.991282 -0.490013 19 6 0 -1.477906 3.524696 1.203668 20 6 0 -3.754234 3.514459 0.909777 21 8 0 -0.443463 3.795506 1.726616 22 8 0 -4.887509 3.796903 1.149524 23 8 0 -2.710564 3.797541 1.792016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072255 0.000000 3 C 1.396113 2.139723 0.000000 4 H 2.137934 2.453673 1.072035 0.000000 5 C 3.122292 3.897339 2.802727 3.414547 0.000000 6 H 3.908705 4.795828 3.463328 4.126125 1.064929 7 C 2.734804 3.329011 3.061400 3.768513 1.373809 8 H 3.353471 3.924323 3.906910 4.716041 2.188393 9 C 1.374884 2.120506 2.387959 3.341429 2.910555 10 H 2.117273 2.429053 3.355153 4.214278 3.648569 11 C 2.378523 3.344185 1.370786 2.126255 2.252895 12 H 3.347984 4.223397 2.116162 2.443480 2.623353 13 C 2.523859 3.481231 2.930161 4.001905 3.000591 14 H 3.340981 4.243677 3.749430 4.799566 2.943040 15 H 3.067013 3.905068 3.604086 4.650279 4.083836 16 C 2.868656 3.936469 2.482859 3.448287 2.822452 17 H 3.857674 4.929639 3.382942 4.272044 2.951985 18 H 3.246198 4.240422 2.824727 3.687614 3.853392 19 C 2.833158 2.961620 3.247188 3.598824 2.311437 20 C 3.483102 3.999107 2.886552 3.012453 1.478475 21 O 3.336244 3.111535 4.056070 4.332575 3.476671 22 O 4.389491 4.889036 3.500532 3.364493 2.438157 23 O 3.203875 3.357579 3.042653 3.041304 2.297167 6 7 8 9 10 6 H 0.000000 7 C 2.184489 0.000000 8 H 2.655132 1.065335 0.000000 9 C 3.529746 2.204599 2.412731 0.000000 10 H 4.290620 2.606334 2.477356 1.074159 0.000000 11 C 2.514619 2.975562 3.734720 2.719687 3.787669 12 H 2.661378 3.675075 4.490693 3.777209 4.837281 13 C 3.144557 2.750134 2.744159 1.522619 2.214153 14 H 2.892490 2.607488 2.257028 2.149185 2.546546 15 H 4.182807 3.760173 3.629154 2.123781 2.525658 16 C 2.729488 3.268427 3.625515 2.551405 3.524607 17 H 2.456241 3.619535 3.861166 3.396229 4.291716 18 H 3.773984 4.259817 4.607055 3.120845 4.047355 19 C 3.326587 1.484712 2.216802 2.847722 3.054788 20 C 2.221168 2.313423 3.309562 3.789062 4.518375 21 O 4.464910 2.438386 2.818612 3.339282 3.183265 22 O 2.825261 3.480043 4.444040 4.843436 5.646047 23 O 3.289156 2.302797 3.276284 3.645714 4.136566 11 12 13 14 15 11 C 0.000000 12 H 1.073298 0.000000 13 C 2.547455 3.509409 0.000000 14 H 3.194986 4.035297 1.081974 0.000000 15 H 3.343851 4.287676 1.084713 1.738039 0.000000 16 C 1.519489 2.231946 1.553354 2.187707 2.164343 17 H 2.165452 2.488420 2.189337 2.349415 2.775221 18 H 2.098325 2.663594 2.157740 2.959405 2.270396 19 C 3.666931 4.288217 3.899989 3.967360 4.822507 20 C 2.715242 2.747483 4.218998 4.349208 5.268355 21 O 4.691001 5.383693 4.604389 4.670110 5.388354 22 O 3.202890 2.814701 5.136631 5.301508 6.163297 23 O 3.436507 3.745101 4.539584 4.733123 5.522025 16 17 18 19 20 16 C 0.000000 17 H 1.081335 0.000000 18 H 1.085231 1.744417 0.000000 19 C 4.365579 4.880676 5.242617 0.000000 20 C 3.839493 4.077752 4.723363 2.295244 0.000000 21 O 5.306366 5.899468 6.113144 1.190330 3.421611 22 O 4.457210 4.569505 5.239288 3.420880 1.192295 23 O 4.536493 5.001076 5.368099 1.392854 1.395610 21 22 23 21 O 0.000000 22 O 4.481360 0.000000 23 O 2.268045 2.269777 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884310 -0.891382 -1.338026 2 1 0 0.406925 -1.550372 -2.036286 3 6 0 0.765795 0.490075 -1.501306 4 1 0 0.163621 0.876991 -2.299393 5 6 0 -0.321540 0.681117 1.074831 6 1 0 0.134235 1.309447 1.803902 7 6 0 -0.366574 -0.691910 1.085742 8 1 0 -0.024369 -1.340378 1.858608 9 6 0 1.332765 -1.385064 -0.135749 10 1 0 1.267556 -2.440396 0.053565 11 6 0 1.180700 1.308122 -0.482628 12 1 0 0.933956 2.352305 -0.510364 13 6 0 2.354801 -0.621477 0.695363 14 1 0 2.154100 -0.760259 1.749463 15 1 0 3.330630 -1.055033 0.504609 16 6 0 2.393270 0.888061 0.331048 17 1 0 2.511262 1.499520 1.215062 18 1 0 3.257130 1.066288 -0.301178 19 6 0 -1.482046 -1.117904 0.203346 20 6 0 -1.434204 1.176598 0.236759 21 8 0 -1.904664 -2.199737 -0.057263 22 8 0 -1.829449 2.280331 0.019684 23 8 0 -2.013224 0.047463 -0.344205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2382556 0.8932650 0.6723342 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6678992273 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.017076 0.000479 0.005462 Ang= -2.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.608879731 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332903 -0.000309801 -0.000239251 2 1 -0.000024828 0.000049379 -0.000009389 3 6 0.000453361 0.000686641 -0.000128300 4 1 -0.000047873 -0.000254581 -0.000020884 5 6 0.001385973 0.000451259 0.001410444 6 1 -0.000361100 0.000513889 -0.000024069 7 6 -0.002038332 -0.000721916 -0.000668448 8 1 -0.000170748 -0.000666361 -0.000462950 9 6 -0.001089828 -0.000019656 -0.000168718 10 1 -0.000040922 0.000411569 0.000568243 11 6 0.000639166 -0.000034339 -0.000761139 12 1 -0.000198271 -0.000786591 -0.000375377 13 6 0.001320831 0.001355776 -0.000365646 14 1 0.000544252 -0.000814590 -0.000641273 15 1 -0.000095977 -0.000103358 0.000886542 16 6 0.000010609 -0.000299936 0.001868193 17 1 0.000102101 0.001115620 0.000374774 18 1 -0.000867902 -0.000053601 -0.000847117 19 6 -0.002157123 -0.000282359 -0.001352971 20 6 0.000125577 -0.000694034 -0.000199519 21 8 0.001399099 0.000686034 0.000895891 22 8 0.000259981 -0.000127371 -0.000105710 23 8 0.001184857 -0.000101672 0.000366674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157123 RMS 0.000753387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001765542 RMS 0.000350732 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 29 30 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07814 0.00186 0.00361 0.01082 0.01166 Eigenvalues --- 0.01584 0.01734 0.01835 0.01988 0.02497 Eigenvalues --- 0.02732 0.03001 0.03548 0.03774 0.04044 Eigenvalues --- 0.04103 0.04648 0.04779 0.04916 0.05215 Eigenvalues --- 0.05618 0.05674 0.06073 0.06277 0.07021 Eigenvalues --- 0.07218 0.08136 0.08414 0.09202 0.10082 Eigenvalues --- 0.11692 0.12859 0.13313 0.13357 0.15585 Eigenvalues --- 0.16076 0.18991 0.20868 0.23259 0.24997 Eigenvalues --- 0.26447 0.28238 0.28846 0.30125 0.31307 Eigenvalues --- 0.34063 0.37818 0.38044 0.39785 0.39891 Eigenvalues --- 0.39945 0.40165 0.40504 0.40592 0.40715 Eigenvalues --- 0.41001 0.41460 0.42803 0.45897 0.59418 Eigenvalues --- 0.62986 0.73356 0.85947 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D23 D19 1 0.59663 0.56761 -0.15145 -0.13679 0.12666 R2 D35 D7 D20 D10 1 0.11848 -0.11778 0.10547 -0.10519 0.10125 RFO step: Lambda0=3.934068733D-07 Lambda=-1.60435707D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06636092 RMS(Int)= 0.00191538 Iteration 2 RMS(Cart)= 0.00260220 RMS(Int)= 0.00048103 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00048103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02627 -0.00001 0.00000 -0.00025 -0.00025 2.02602 R2 2.63827 -0.00053 0.00000 -0.00134 -0.00106 2.63721 R3 2.59815 -0.00030 0.00000 -0.00560 -0.00547 2.59268 R4 2.02585 -0.00005 0.00000 -0.00007 -0.00007 2.02579 R5 2.59041 -0.00020 0.00000 -0.00130 -0.00117 2.58924 R6 2.01242 0.00015 0.00000 0.00106 0.00106 2.01348 R7 2.59612 -0.00171 0.00000 -0.01122 -0.01184 2.58428 R8 4.25736 -0.00039 0.00000 -0.02430 -0.02446 4.23289 R9 2.79391 -0.00050 0.00000 -0.00215 -0.00214 2.79178 R10 2.01319 0.00022 0.00000 0.00065 0.00065 2.01384 R11 4.16609 -0.00045 0.00000 0.02678 0.02666 4.19275 R12 2.80570 -0.00016 0.00000 -0.00645 -0.00657 2.79913 R13 2.02987 -0.00001 0.00000 0.00010 0.00010 2.02997 R14 2.87733 -0.00082 0.00000 -0.01235 -0.01227 2.86506 R15 2.02824 0.00003 0.00000 0.00085 0.00085 2.02909 R16 2.87142 -0.00130 0.00000 -0.00951 -0.00945 2.86196 R17 2.04463 0.00017 0.00000 -0.00001 -0.00001 2.04462 R18 2.04981 -0.00009 0.00000 0.00019 0.00019 2.05000 R19 2.93541 0.00063 0.00000 0.01153 0.01173 2.94714 R20 2.04343 -0.00010 0.00000 0.00041 0.00041 2.04384 R21 2.05079 0.00006 0.00000 -0.00015 -0.00015 2.05064 R22 2.24940 0.00177 0.00000 0.00841 0.00841 2.25780 R23 2.63211 -0.00105 0.00000 -0.00197 -0.00187 2.63024 R24 2.25311 -0.00030 0.00000 -0.00352 -0.00352 2.24959 R25 2.63732 0.00021 0.00000 0.00435 0.00452 2.64184 A1 2.08768 -0.00003 0.00000 -0.00289 -0.00271 2.08497 A2 2.08747 0.00007 0.00000 0.00139 0.00167 2.08914 A3 2.07746 -0.00004 0.00000 0.00135 0.00082 2.07828 A4 2.08504 0.00007 0.00000 0.00114 0.00133 2.08638 A5 2.06906 -0.00003 0.00000 0.00185 0.00135 2.07041 A6 2.10350 -0.00003 0.00000 -0.00407 -0.00384 2.09966 A7 2.21215 -0.00006 0.00000 -0.00564 -0.00563 2.20651 A8 1.59449 0.00000 0.00000 -0.01899 -0.01840 1.57609 A9 2.10881 -0.00003 0.00000 0.00179 0.00189 2.11071 A10 1.88126 0.00001 0.00000 0.00327 0.00127 1.88254 A11 1.89101 0.00014 0.00000 0.00110 0.00105 1.89207 A12 1.58748 -0.00014 0.00000 0.02785 0.02888 1.61635 A13 2.21879 -0.00001 0.00000 -0.00419 -0.00441 2.21438 A14 1.85935 0.00030 0.00000 0.01407 0.01217 1.87152 A15 1.88248 0.00001 0.00000 0.00292 0.00319 1.88568 A16 1.53376 0.00001 0.00000 0.00521 0.00620 1.53996 A17 2.09191 -0.00002 0.00000 0.01059 0.01041 2.10232 A18 1.73110 -0.00030 0.00000 -0.04347 -0.04264 1.68846 A19 1.69127 0.00008 0.00000 0.00940 0.00909 1.70037 A20 2.07956 -0.00020 0.00000 -0.00743 -0.00730 2.07225 A21 2.11319 0.00035 0.00000 -0.00128 -0.00174 2.11145 A22 1.73600 0.00015 0.00000 -0.01115 -0.01061 1.72540 A23 1.62812 -0.00029 0.00000 -0.00132 -0.00170 1.62642 A24 2.02334 -0.00011 0.00000 0.00983 0.01023 2.03356 A25 1.71714 -0.00001 0.00000 -0.00397 -0.00402 1.71312 A26 2.08495 0.00008 0.00000 0.00024 0.00031 2.08526 A27 2.06520 0.00009 0.00000 0.01199 0.01159 2.07679 A28 1.70655 0.00015 0.00000 0.00409 0.00461 1.71116 A29 1.65588 -0.00010 0.00000 -0.00148 -0.00217 1.65371 A30 2.05584 -0.00019 0.00000 -0.01170 -0.01127 2.04457 A31 1.92085 0.00023 0.00000 0.01074 0.01120 1.93205 A32 1.88328 -0.00003 0.00000 -0.01090 -0.01040 1.87287 A33 1.95622 -0.00048 0.00000 0.00081 -0.00084 1.95538 A34 1.86182 -0.00015 0.00000 -0.00106 -0.00126 1.86056 A35 1.93664 0.00028 0.00000 0.00391 0.00426 1.94089 A36 1.90170 0.00016 0.00000 -0.00426 -0.00374 1.89796 A37 1.95463 0.00021 0.00000 0.01219 0.01039 1.96502 A38 1.94822 -0.00036 0.00000 -0.01828 -0.01763 1.93059 A39 1.85237 -0.00012 0.00000 0.00507 0.00538 1.85775 A40 1.93958 -0.00001 0.00000 -0.00116 -0.00069 1.93889 A41 1.89225 0.00029 0.00000 0.00694 0.00743 1.89968 A42 1.87186 -0.00001 0.00000 -0.00441 -0.00467 1.86719 A43 2.28847 0.00014 0.00000 0.00340 0.00358 2.29205 A44 1.85469 0.00034 0.00000 0.00054 0.00017 1.85486 A45 2.13998 -0.00047 0.00000 -0.00399 -0.00382 2.13616 A46 2.29551 -0.00013 0.00000 -0.00099 -0.00091 2.29460 A47 1.85153 0.00009 0.00000 -0.00108 -0.00125 1.85028 A48 2.13606 0.00003 0.00000 0.00215 0.00222 2.13829 A49 1.93377 -0.00058 0.00000 -0.00438 -0.00432 1.92945 D1 0.04541 -0.00014 0.00000 -0.02622 -0.02627 0.01914 D2 2.94730 -0.00010 0.00000 -0.03178 -0.03208 2.91522 D3 -2.83214 -0.00014 0.00000 -0.02577 -0.02559 -2.85773 D4 0.06975 -0.00010 0.00000 -0.03133 -0.03139 0.03835 D5 -1.74722 -0.00018 0.00000 -0.00123 -0.00174 -1.74896 D6 0.08370 -0.00001 0.00000 -0.01067 -0.01071 0.07300 D7 2.82436 0.00004 0.00000 -0.00529 -0.00505 2.81932 D8 1.13036 -0.00019 0.00000 -0.00234 -0.00310 1.12727 D9 2.96129 -0.00002 0.00000 -0.01178 -0.01207 2.94922 D10 -0.58124 0.00003 0.00000 -0.00639 -0.00640 -0.58764 D11 -1.13185 0.00009 0.00000 -0.00366 -0.00286 -1.13471 D12 -2.94538 -0.00010 0.00000 -0.00612 -0.00593 -2.95131 D13 0.61694 -0.00001 0.00000 -0.00471 -0.00489 0.61204 D14 1.76742 0.00015 0.00000 -0.00853 -0.00797 1.75945 D15 -0.04611 -0.00004 0.00000 -0.01099 -0.01104 -0.05715 D16 -2.76698 0.00005 0.00000 -0.00957 -0.01000 -2.77698 D17 0.09289 -0.00009 0.00000 -0.05272 -0.05266 0.04024 D18 -1.65511 -0.00034 0.00000 -0.06938 -0.06894 -1.72404 D19 2.78330 -0.00013 0.00000 -0.02758 -0.02732 2.75598 D20 1.93771 -0.00011 0.00000 -0.07880 -0.07947 1.85825 D21 0.18972 -0.00036 0.00000 -0.09546 -0.09575 0.09396 D22 -1.65506 -0.00016 0.00000 -0.05366 -0.05414 -1.70919 D23 -2.64949 -0.00021 0.00000 -0.04611 -0.04632 -2.69581 D24 1.88570 -0.00046 0.00000 -0.06278 -0.06260 1.82309 D25 0.04092 -0.00026 0.00000 -0.02097 -0.02099 0.01993 D26 3.07682 0.00024 0.00000 0.07102 0.07092 -3.13544 D27 -1.08654 0.00036 0.00000 0.07132 0.07142 -1.01512 D28 0.98940 0.00017 0.00000 0.05975 0.06022 1.04962 D29 0.81660 0.00030 0.00000 0.08447 0.08453 0.90113 D30 2.93642 0.00042 0.00000 0.08478 0.08503 3.02145 D31 -1.27082 0.00023 0.00000 0.07320 0.07383 -1.19699 D32 -1.09684 0.00021 0.00000 0.07322 0.07302 -1.02382 D33 1.02299 0.00033 0.00000 0.07352 0.07351 1.09650 D34 3.09893 0.00014 0.00000 0.06195 0.06232 -3.12194 D35 0.27148 -0.00003 0.00000 0.01186 0.01208 0.28356 D36 -2.88429 0.00006 0.00000 0.01839 0.01842 -2.86586 D37 3.04192 0.00007 0.00000 0.00371 0.00412 3.04604 D38 -0.11385 0.00016 0.00000 0.01024 0.01047 -0.10338 D39 -1.33688 0.00005 0.00000 0.01726 0.01613 -1.32075 D40 1.79054 0.00014 0.00000 0.02379 0.02248 1.81302 D41 -1.14935 0.00030 0.00000 0.08611 0.08614 -1.06321 D42 3.01898 0.00046 0.00000 0.09404 0.09393 3.11291 D43 0.97740 0.00062 0.00000 0.08592 0.08538 1.06278 D44 2.89550 0.00025 0.00000 0.08610 0.08621 2.98172 D45 0.78065 0.00041 0.00000 0.09403 0.09400 0.87466 D46 -1.26093 0.00057 0.00000 0.08591 0.08545 -1.17548 D47 0.80265 0.00029 0.00000 0.07668 0.07661 0.87925 D48 -1.31220 0.00044 0.00000 0.08460 0.08440 -1.22781 D49 2.92940 0.00060 0.00000 0.07648 0.07584 3.00524 D50 -3.10500 0.00018 0.00000 0.01833 0.01789 -3.08711 D51 0.04686 0.00030 0.00000 0.02451 0.02430 0.07116 D52 -0.37585 0.00014 0.00000 0.03699 0.03693 -0.33893 D53 2.77601 0.00025 0.00000 0.04317 0.04334 2.81934 D54 1.24453 -0.00002 0.00000 0.01977 0.02083 1.26536 D55 -1.88679 0.00009 0.00000 0.02594 0.02724 -1.85955 D56 2.53382 0.00028 0.00000 0.09046 0.09009 2.62390 D57 -1.72414 0.00021 0.00000 0.08883 0.08865 -1.63549 D58 0.36972 0.00009 0.00000 0.07692 0.07681 0.44653 D59 0.78697 0.00031 0.00000 0.08041 0.08071 0.86768 D60 2.81219 0.00024 0.00000 0.07878 0.07928 2.89147 D61 -1.37713 0.00012 0.00000 0.06687 0.06744 -1.30969 D62 -0.99649 0.00030 0.00000 0.09201 0.09188 -0.90461 D63 1.02873 0.00023 0.00000 0.09038 0.09045 1.11918 D64 3.12259 0.00012 0.00000 0.07847 0.07861 -3.08198 D65 -0.76138 0.00009 0.00000 0.07705 0.07708 -0.68430 D66 -2.94883 0.00021 0.00000 0.08336 0.08372 -2.86511 D67 1.30044 0.00049 0.00000 0.09518 0.09528 1.39572 D68 1.02329 0.00004 0.00000 0.07408 0.07353 1.09682 D69 -1.16417 0.00016 0.00000 0.08038 0.08017 -1.08400 D70 3.08511 0.00043 0.00000 0.09220 0.09173 -3.10635 D71 2.79390 0.00012 0.00000 0.07568 0.07545 2.86935 D72 0.60644 0.00024 0.00000 0.08198 0.08209 0.68854 D73 -1.42747 0.00051 0.00000 0.09380 0.09365 -1.33382 D74 0.26106 -0.00009 0.00000 -0.10269 -0.10276 0.15830 D75 2.45327 -0.00040 0.00000 -0.11843 -0.11870 2.33457 D76 -1.77688 -0.00025 0.00000 -0.12022 -0.12024 -1.89712 D77 -1.89419 -0.00024 0.00000 -0.12015 -0.11997 -2.01417 D78 0.29801 -0.00056 0.00000 -0.13589 -0.13591 0.16210 D79 2.35105 -0.00040 0.00000 -0.13769 -0.13745 2.21360 D80 2.34414 -0.00032 0.00000 -0.11856 -0.11863 2.22551 D81 -1.74684 -0.00064 0.00000 -0.13430 -0.13457 -1.88141 D82 0.30620 -0.00048 0.00000 -0.13609 -0.13611 0.17009 D83 -0.12255 -0.00014 0.00000 -0.01795 -0.01749 -0.14004 D84 3.02823 -0.00004 0.00000 -0.01248 -0.01184 3.01638 D85 0.14666 -0.00003 0.00000 0.00532 0.00491 0.15157 D86 -3.00750 0.00005 0.00000 0.01108 0.01052 -2.99698 Item Value Threshold Converged? Maximum Force 0.001766 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.255621 0.001800 NO RMS Displacement 0.066295 0.001200 NO Predicted change in Energy=-1.148382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801374 0.756305 1.636046 2 1 0 -1.258510 0.932447 2.543636 3 6 0 -3.196651 0.775335 1.656137 4 1 0 -3.709235 0.983172 2.574421 5 6 0 -3.182007 2.839263 -0.216127 6 1 0 -3.761075 2.743513 -1.105386 7 6 0 -1.817156 2.866964 -0.134974 8 1 0 -1.127443 2.831640 -0.946590 9 6 0 -1.150876 0.827519 0.430172 10 1 0 -0.089481 0.992881 0.424985 11 6 0 -3.869792 0.818765 0.463515 12 1 0 -4.926259 1.010596 0.459777 13 6 0 -1.743763 0.197155 -0.814724 14 1 0 -1.438858 0.739152 -1.700118 15 1 0 -1.325333 -0.799884 -0.902196 16 6 0 -3.296845 0.083227 -0.729961 17 1 0 -3.762472 0.421990 -1.645490 18 1 0 -3.565412 -0.960743 -0.605233 19 6 0 -1.446579 3.529639 1.136872 20 6 0 -3.734158 3.504727 0.981718 21 8 0 -0.381342 3.814401 1.596953 22 8 0 -4.851386 3.782341 1.284793 23 8 0 -2.640160 3.785830 1.805463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072123 0.000000 3 C 1.395551 2.137458 0.000000 4 H 2.138212 2.451443 1.072000 0.000000 5 C 3.110533 3.866793 2.786645 3.392669 0.000000 6 H 3.912145 4.781020 3.437777 4.079518 1.065490 7 C 2.755294 3.351029 3.079935 3.803874 1.367542 8 H 3.381007 3.975650 3.909502 4.741308 2.180566 9 C 1.371988 2.118803 2.385562 3.341740 2.930923 10 H 2.110265 2.420530 3.349264 4.209844 3.658397 11 C 2.378462 3.340452 1.370165 2.123378 2.239950 12 H 3.348608 4.219118 2.116169 2.440003 2.615967 13 C 2.514407 3.471989 2.924095 3.995898 3.067181 14 H 3.355847 4.251981 3.788878 4.846219 3.106649 15 H 3.015130 3.857356 3.539521 4.577023 4.142623 16 C 2.878795 3.948725 2.486467 3.449479 2.805877 17 H 3.837467 4.907053 3.368345 4.257394 2.867617 18 H 3.329177 4.338357 2.874674 3.729570 3.839069 19 C 2.840147 2.959690 3.304327 3.697384 2.306282 20 C 3.423101 3.896799 2.862400 2.982542 1.477344 21 O 3.371939 3.157736 4.143114 4.477295 3.475900 22 O 4.310783 4.755559 3.452265 3.286791 2.434950 23 O 3.148061 3.255096 3.065136 3.096628 2.297045 6 7 8 9 10 6 H 0.000000 7 C 2.176180 0.000000 8 H 2.639886 1.065679 0.000000 9 C 3.583589 2.218705 2.431568 0.000000 10 H 4.345958 2.609713 2.517860 1.074212 0.000000 11 C 2.485543 2.960848 3.682463 2.719134 3.784515 12 H 2.609673 3.669653 4.441292 3.779935 4.836936 13 C 3.261590 2.755962 2.708828 1.516127 2.215110 14 H 3.124718 2.668402 2.245727 2.151483 2.530072 15 H 4.304624 3.778398 3.637183 2.110469 2.550049 16 C 2.726458 3.208220 3.508134 2.550502 3.528251 17 H 2.383523 3.470419 3.638441 3.360544 4.254838 18 H 3.742987 4.234251 4.521326 3.178038 4.118264 19 C 3.317017 1.481235 2.220330 2.808614 2.963720 20 C 2.221750 2.308385 3.311553 3.760982 4.461277 21 O 4.457806 2.441059 2.827030 3.297730 3.069147 22 O 2.825048 3.472781 4.444171 4.811977 5.585346 23 O 3.288756 2.299336 3.282162 3.586223 4.026443 11 12 13 14 15 11 C 0.000000 12 H 1.073749 0.000000 13 C 2.557399 3.523396 0.000000 14 H 3.255316 4.111058 1.081966 0.000000 15 H 3.310507 4.254348 1.084814 1.737297 0.000000 16 C 1.514486 2.220468 1.559560 2.196260 2.167120 17 H 2.148685 2.476491 2.194518 2.345796 2.825794 18 H 2.097980 2.621513 2.168644 2.934391 2.265395 19 C 3.697865 4.348816 3.873305 3.979370 4.787198 20 C 2.738854 2.813221 4.257805 4.484312 5.280269 21 O 4.735799 5.459923 4.555968 4.631001 5.331838 22 O 3.228127 2.892892 5.188338 5.460407 6.181647 23 O 3.480846 3.839146 4.532935 4.797340 5.485340 16 17 18 19 20 16 C 0.000000 17 H 1.081555 0.000000 18 H 1.085154 1.741527 0.000000 19 C 4.334317 4.770993 5.261930 0.000000 20 C 3.850681 4.050468 4.742078 2.292970 0.000000 21 O 5.276016 5.783937 6.147351 1.194778 3.422833 22 O 4.489908 4.589580 5.265242 3.417374 1.190430 23 O 4.535292 4.948139 5.403471 1.391863 1.398001 21 22 23 21 O 0.000000 22 O 4.481045 0.000000 23 O 2.268601 2.271702 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852846 -0.792884 -1.389093 2 1 0 0.337931 -1.386971 -2.118044 3 6 0 0.789701 0.598927 -1.469323 4 1 0 0.213048 1.057847 -2.247813 5 6 0 -0.334567 0.681338 1.079131 6 1 0 0.098498 1.310188 1.822281 7 6 0 -0.356049 -0.686025 1.084527 8 1 0 0.024478 -1.328565 1.844800 9 6 0 1.295152 -1.374428 -0.227833 10 1 0 1.174823 -2.434532 -0.102804 11 6 0 1.216330 1.338260 -0.397536 12 1 0 1.014160 2.392412 -0.368779 13 6 0 2.360613 -0.709364 0.621356 14 1 0 2.233419 -0.966025 1.664715 15 1 0 3.318104 -1.117883 0.316161 16 6 0 2.388387 0.836912 0.420143 17 1 0 2.438301 1.352121 1.369790 18 1 0 3.284036 1.102482 -0.131985 19 6 0 -1.467961 -1.130801 0.212813 20 6 0 -1.443833 1.161978 0.229980 21 8 0 -1.886235 -2.221573 -0.037702 22 8 0 -1.850620 2.259068 0.010801 23 8 0 -2.005709 0.021935 -0.352262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2381092 0.8951133 0.6727912 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9892084449 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.015796 -0.000048 0.000344 Ang= -1.81 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.609888526 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033368 0.000153746 0.000132411 2 1 0.000156875 -0.000320702 0.000088494 3 6 -0.000980066 0.000658993 0.000226618 4 1 0.000076326 -0.000077910 0.000162207 5 6 -0.002109513 -0.000725986 -0.001968421 6 1 -0.000668072 0.000321360 0.000641562 7 6 0.002942137 0.000408167 -0.000617194 8 1 -0.000166897 0.000127746 0.000534413 9 6 0.001146089 0.001181000 0.001357751 10 1 0.000015931 0.000160009 -0.000439657 11 6 0.000302896 -0.000378974 0.001804521 12 1 0.000021183 -0.000222906 0.000009689 13 6 -0.001061518 -0.001401778 -0.000254948 14 1 0.000086710 -0.000231143 0.000115794 15 1 -0.000225399 -0.000230591 0.000201726 16 6 -0.000251090 0.000319629 -0.002099644 17 1 0.000566499 -0.000053118 -0.000484741 18 1 0.000101147 -0.000016422 -0.000482627 19 6 0.005916736 0.001092357 0.003503270 20 6 0.002362615 0.000313350 0.000485803 21 8 -0.004729533 -0.001121857 -0.002763402 22 8 -0.002126295 0.000362803 0.001011310 23 8 -0.001410129 -0.000317774 -0.001164937 ------------------------------------------------------------------- Cartesian Forces: Max 0.005916736 RMS 0.001387566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005548249 RMS 0.000624617 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 28 30 33 44 45 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07639 0.00159 0.00443 0.00729 0.01177 Eigenvalues --- 0.01518 0.01700 0.01852 0.01895 0.02530 Eigenvalues --- 0.02699 0.03012 0.03537 0.03804 0.04042 Eigenvalues --- 0.04168 0.04649 0.04821 0.05024 0.05213 Eigenvalues --- 0.05617 0.05696 0.06017 0.06215 0.07076 Eigenvalues --- 0.07275 0.08132 0.08509 0.09198 0.10125 Eigenvalues --- 0.11676 0.12921 0.13308 0.13342 0.15620 Eigenvalues --- 0.16152 0.19063 0.21104 0.23325 0.25126 Eigenvalues --- 0.26583 0.28252 0.29161 0.30122 0.31482 Eigenvalues --- 0.34109 0.37820 0.38048 0.39787 0.39918 Eigenvalues --- 0.39947 0.40165 0.40508 0.40594 0.40717 Eigenvalues --- 0.41003 0.41552 0.42884 0.45907 0.59412 Eigenvalues --- 0.63494 0.74374 0.86095 Eigenvectors required to have negative eigenvalues: R11 R8 R7 D23 D19 1 0.59086 0.56450 -0.15254 -0.13957 0.12991 R2 D7 D35 D10 D20 1 0.11974 0.11826 -0.11099 0.10858 -0.10587 RFO step: Lambda0=5.613609422D-06 Lambda=-7.46570207D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04716154 RMS(Int)= 0.00104740 Iteration 2 RMS(Cart)= 0.00138591 RMS(Int)= 0.00030723 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00030723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02602 0.00010 0.00000 0.00040 0.00040 2.02641 R2 2.63721 0.00059 0.00000 0.00573 0.00583 2.64304 R3 2.59268 0.00034 0.00000 -0.00447 -0.00438 2.58830 R4 2.02579 0.00009 0.00000 0.00015 0.00015 2.02594 R5 2.58924 0.00022 0.00000 -0.00361 -0.00360 2.58563 R6 2.01348 -0.00020 0.00000 -0.00127 -0.00127 2.01221 R7 2.58428 0.00262 0.00000 0.00315 0.00287 2.58715 R8 4.23289 0.00017 0.00000 0.02534 0.02528 4.25817 R9 2.79178 0.00086 0.00000 0.00803 0.00798 2.79975 R10 2.01384 -0.00052 0.00000 -0.00166 -0.00166 2.01218 R11 4.19275 0.00019 0.00000 0.00678 0.00677 4.19951 R12 2.79913 0.00022 0.00000 0.00237 0.00232 2.80145 R13 2.02997 0.00004 0.00000 0.00013 0.00013 2.03010 R14 2.86506 0.00155 0.00000 0.00716 0.00725 2.87231 R15 2.02909 -0.00006 0.00000 0.00022 0.00022 2.02931 R16 2.86196 0.00203 0.00000 0.00652 0.00644 2.86841 R17 2.04462 -0.00019 0.00000 -0.00051 -0.00051 2.04411 R18 2.05000 0.00011 0.00000 0.00022 0.00022 2.05023 R19 2.94714 -0.00028 0.00000 0.00238 0.00239 2.94953 R20 2.04384 0.00015 0.00000 0.00012 0.00012 2.04396 R21 2.05064 -0.00006 0.00000 0.00001 0.00001 2.05065 R22 2.25780 -0.00555 0.00000 -0.01115 -0.01115 2.24665 R23 2.63024 0.00072 0.00000 -0.00041 -0.00028 2.62996 R24 2.24959 0.00234 0.00000 0.00631 0.00631 2.25589 R25 2.64184 -0.00070 0.00000 -0.00770 -0.00757 2.63426 A1 2.08497 0.00007 0.00000 0.00125 0.00136 2.08633 A2 2.08914 -0.00009 0.00000 0.00428 0.00439 2.09353 A3 2.07828 0.00007 0.00000 -0.00172 -0.00204 2.07624 A4 2.08638 -0.00017 0.00000 -0.00104 -0.00085 2.08553 A5 2.07041 0.00004 0.00000 0.00389 0.00352 2.07393 A6 2.09966 0.00015 0.00000 -0.00216 -0.00199 2.09767 A7 2.20651 0.00055 0.00000 0.01656 0.01646 2.22297 A8 1.57609 -0.00020 0.00000 -0.01704 -0.01658 1.55951 A9 2.11071 -0.00009 0.00000 -0.00682 -0.00677 2.10394 A10 1.88254 -0.00006 0.00000 -0.00652 -0.00729 1.87525 A11 1.89207 -0.00044 0.00000 -0.00449 -0.00449 1.88758 A12 1.61635 0.00022 0.00000 0.01155 0.01194 1.62829 A13 2.21438 0.00011 0.00000 0.00299 0.00290 2.21728 A14 1.87152 -0.00032 0.00000 0.00926 0.00837 1.87989 A15 1.88568 -0.00001 0.00000 0.00176 0.00178 1.88746 A16 1.53996 0.00024 0.00000 0.01291 0.01309 1.55305 A17 2.10232 -0.00009 0.00000 -0.00429 -0.00418 2.09814 A18 1.68846 0.00002 0.00000 -0.02731 -0.02681 1.66165 A19 1.70037 0.00018 0.00000 0.01069 0.01077 1.71114 A20 2.07225 0.00028 0.00000 0.00534 0.00534 2.07759 A21 2.11145 -0.00036 0.00000 -0.00763 -0.00800 2.10345 A22 1.72540 -0.00015 0.00000 -0.00225 -0.00199 1.72340 A23 1.62642 0.00006 0.00000 0.00448 0.00412 1.63054 A24 2.03356 0.00003 0.00000 -0.00293 -0.00264 2.03092 A25 1.71312 0.00009 0.00000 -0.00746 -0.00732 1.70580 A26 2.08526 -0.00024 0.00000 -0.00242 -0.00240 2.08286 A27 2.07679 0.00033 0.00000 0.01911 0.01866 2.09545 A28 1.71116 -0.00012 0.00000 0.00523 0.00543 1.71659 A29 1.65371 -0.00007 0.00000 -0.01545 -0.01578 1.63793 A30 2.04457 -0.00004 0.00000 -0.00938 -0.00907 2.03550 A31 1.93205 -0.00038 0.00000 -0.00371 -0.00322 1.92883 A32 1.87287 0.00003 0.00000 -0.00457 -0.00422 1.86865 A33 1.95538 0.00064 0.00000 0.00882 0.00744 1.96282 A34 1.86056 0.00014 0.00000 0.00105 0.00082 1.86138 A35 1.94089 -0.00016 0.00000 -0.00191 -0.00168 1.93921 A36 1.89796 -0.00029 0.00000 -0.00011 0.00049 1.89845 A37 1.96502 -0.00059 0.00000 -0.00133 -0.00296 1.96206 A38 1.93059 0.00080 0.00000 0.00484 0.00534 1.93593 A39 1.85775 0.00021 0.00000 0.00143 0.00192 1.85967 A40 1.93889 -0.00005 0.00000 -0.00271 -0.00233 1.93656 A41 1.89968 -0.00022 0.00000 0.00229 0.00287 1.90256 A42 1.86719 -0.00014 0.00000 -0.00455 -0.00480 1.86239 A43 2.29205 -0.00033 0.00000 -0.00220 -0.00210 2.28995 A44 1.85486 -0.00052 0.00000 -0.00207 -0.00226 1.85260 A45 2.13616 0.00085 0.00000 0.00430 0.00439 2.14055 A46 2.29460 0.00043 0.00000 -0.00050 -0.00040 2.29419 A47 1.85028 -0.00017 0.00000 0.00234 0.00215 1.85242 A48 2.13829 -0.00026 0.00000 -0.00183 -0.00173 2.13656 A49 1.92945 0.00116 0.00000 0.00334 0.00338 1.93283 D1 0.01914 0.00009 0.00000 -0.00268 -0.00269 0.01645 D2 2.91522 0.00022 0.00000 0.00010 0.00010 2.91532 D3 -2.85773 -0.00011 0.00000 -0.01943 -0.01948 -2.87721 D4 0.03835 0.00002 0.00000 -0.01664 -0.01669 0.02166 D5 -1.74896 -0.00007 0.00000 -0.01292 -0.01326 -1.76221 D6 0.07300 -0.00005 0.00000 -0.00769 -0.00757 0.06542 D7 2.81932 -0.00017 0.00000 -0.02326 -0.02302 2.79630 D8 1.12727 0.00016 0.00000 0.00339 0.00314 1.13040 D9 2.94922 0.00017 0.00000 0.00863 0.00882 2.95804 D10 -0.58764 0.00005 0.00000 -0.00694 -0.00663 -0.59427 D11 -1.13471 -0.00010 0.00000 0.00130 0.00161 -1.13309 D12 -2.95131 0.00006 0.00000 0.00043 0.00038 -2.95093 D13 0.61204 -0.00005 0.00000 -0.01648 -0.01686 0.59518 D14 1.75945 -0.00002 0.00000 0.00428 0.00460 1.76405 D15 -0.05715 0.00014 0.00000 0.00341 0.00337 -0.05379 D16 -2.77698 0.00003 0.00000 -0.01350 -0.01388 -2.79086 D17 0.04024 -0.00003 0.00000 -0.01438 -0.01428 0.02595 D18 -1.72404 -0.00013 0.00000 -0.04061 -0.04021 -1.76425 D19 2.75598 -0.00002 0.00000 -0.01439 -0.01416 2.74182 D20 1.85825 -0.00006 0.00000 -0.03423 -0.03448 1.82376 D21 0.09396 -0.00016 0.00000 -0.06046 -0.06040 0.03356 D22 -1.70919 -0.00005 0.00000 -0.03424 -0.03436 -1.74355 D23 -2.69581 -0.00001 0.00000 -0.02552 -0.02564 -2.72145 D24 1.82309 -0.00011 0.00000 -0.05176 -0.05156 1.77153 D25 0.01993 0.00000 0.00000 -0.02554 -0.02552 -0.00558 D26 -3.13544 0.00061 0.00000 0.06083 0.06085 -3.07459 D27 -1.01512 0.00035 0.00000 0.05775 0.05786 -0.95727 D28 1.04962 0.00028 0.00000 0.04587 0.04625 1.09588 D29 0.90113 0.00012 0.00000 0.05172 0.05168 0.95281 D30 3.02145 -0.00014 0.00000 0.04864 0.04868 3.07013 D31 -1.19699 -0.00022 0.00000 0.03676 0.03708 -1.15991 D32 -1.02382 0.00052 0.00000 0.05343 0.05343 -0.97039 D33 1.09650 0.00026 0.00000 0.05035 0.05043 1.14693 D34 -3.12194 0.00019 0.00000 0.03847 0.03883 -3.08311 D35 0.28356 0.00005 0.00000 0.00260 0.00278 0.28634 D36 -2.86586 -0.00007 0.00000 0.00531 0.00543 -2.86043 D37 3.04604 0.00022 0.00000 0.01944 0.01959 3.06563 D38 -0.10338 0.00010 0.00000 0.02214 0.02224 -0.08114 D39 -1.32075 0.00016 0.00000 0.01600 0.01544 -1.30531 D40 1.81302 0.00004 0.00000 0.01871 0.01809 1.83111 D41 -1.06321 0.00024 0.00000 0.05260 0.05273 -1.01049 D42 3.11291 -0.00007 0.00000 0.04482 0.04485 -3.12543 D43 1.06278 -0.00009 0.00000 0.04723 0.04700 1.10977 D44 2.98172 0.00010 0.00000 0.04272 0.04277 3.02449 D45 0.87466 -0.00021 0.00000 0.03495 0.03489 0.90954 D46 -1.17548 -0.00023 0.00000 0.03735 0.03704 -1.13844 D47 0.87925 0.00015 0.00000 0.04643 0.04646 0.92572 D48 -1.22781 -0.00015 0.00000 0.03866 0.03858 -1.18923 D49 3.00524 -0.00017 0.00000 0.04106 0.04073 3.04597 D50 -3.08711 0.00008 0.00000 0.02185 0.02168 -3.06543 D51 0.07116 -0.00014 0.00000 0.01937 0.01931 0.09047 D52 -0.33893 0.00014 0.00000 0.02382 0.02371 -0.31522 D53 2.81934 -0.00008 0.00000 0.02133 0.02133 2.84068 D54 1.26536 0.00043 0.00000 0.02213 0.02265 1.28802 D55 -1.85955 0.00020 0.00000 0.01964 0.02028 -1.83927 D56 2.62390 0.00020 0.00000 0.07024 0.07008 2.69398 D57 -1.63549 0.00018 0.00000 0.06691 0.06697 -1.56852 D58 0.44653 0.00022 0.00000 0.06901 0.06921 0.51574 D59 0.86768 0.00001 0.00000 0.05615 0.05627 0.92394 D60 2.89147 -0.00001 0.00000 0.05282 0.05316 2.94463 D61 -1.30969 0.00003 0.00000 0.05491 0.05539 -1.25430 D62 -0.90461 0.00014 0.00000 0.05682 0.05680 -0.84781 D63 1.11918 0.00012 0.00000 0.05350 0.05369 1.17287 D64 -3.08198 0.00016 0.00000 0.05559 0.05593 -3.02605 D65 -0.68430 0.00045 0.00000 0.08087 0.08082 -0.60347 D66 -2.86511 0.00034 0.00000 0.08171 0.08201 -2.78311 D67 1.39572 -0.00002 0.00000 0.08383 0.08388 1.47960 D68 1.09682 0.00058 0.00000 0.06706 0.06653 1.16335 D69 -1.08400 0.00047 0.00000 0.06790 0.06772 -1.01628 D70 -3.10635 0.00011 0.00000 0.07002 0.06959 -3.03676 D71 2.86935 0.00040 0.00000 0.06289 0.06267 2.93202 D72 0.68854 0.00029 0.00000 0.06373 0.06385 0.75239 D73 -1.33382 -0.00007 0.00000 0.06585 0.06573 -1.26809 D74 0.15830 -0.00057 0.00000 -0.09880 -0.09875 0.05955 D75 2.33457 0.00001 0.00000 -0.09551 -0.09573 2.23884 D76 -1.89712 -0.00034 0.00000 -0.10125 -0.10120 -1.99832 D77 -2.01417 -0.00043 0.00000 -0.09908 -0.09881 -2.11298 D78 0.16210 0.00015 0.00000 -0.09579 -0.09580 0.06631 D79 2.21360 -0.00019 0.00000 -0.10153 -0.10127 2.11233 D80 2.22551 -0.00032 0.00000 -0.09918 -0.09914 2.12637 D81 -1.88141 0.00025 0.00000 -0.09589 -0.09612 -1.97753 D82 0.17009 -0.00009 0.00000 -0.10163 -0.10159 0.06850 D83 -0.14004 0.00008 0.00000 -0.00558 -0.00540 -0.14544 D84 3.01638 -0.00011 0.00000 -0.00772 -0.00745 3.00893 D85 0.15157 -0.00006 0.00000 -0.00920 -0.00940 0.14217 D86 -2.99698 -0.00016 0.00000 -0.00679 -0.00704 -3.00402 Item Value Threshold Converged? Maximum Force 0.005548 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.190160 0.001800 NO RMS Displacement 0.047107 0.001200 NO Predicted change in Energy=-4.556650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.816550 0.774351 1.650334 2 1 0 -1.289517 0.957892 2.566001 3 6 0 -3.215142 0.763149 1.650065 4 1 0 -3.744643 0.953304 2.562656 5 6 0 -3.208334 2.847625 -0.203172 6 1 0 -3.828377 2.760835 -1.064479 7 6 0 -1.839996 2.866651 -0.162906 8 1 0 -1.173192 2.819404 -0.991727 9 6 0 -1.153675 0.844981 0.453839 10 1 0 -0.094607 1.025147 0.454313 11 6 0 -3.874942 0.797257 0.451885 12 1 0 -4.935289 0.966662 0.439753 13 6 0 -1.723592 0.173787 -0.785103 14 1 0 -1.368514 0.666319 -1.680313 15 1 0 -1.329793 -0.836863 -0.809351 16 6 0 -3.282728 0.104944 -0.762194 17 1 0 -3.701042 0.503674 -1.676483 18 1 0 -3.589839 -0.934323 -0.705862 19 6 0 -1.424377 3.538304 1.091623 20 6 0 -3.715364 3.499081 1.027098 21 8 0 -0.348591 3.833750 1.502507 22 8 0 -4.824036 3.764908 1.381025 23 8 0 -2.594030 3.785392 1.804176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072332 0.000000 3 C 1.398637 2.141237 0.000000 4 H 2.140537 2.455133 1.072079 0.000000 5 C 3.109825 3.862806 2.789189 3.394978 0.000000 6 H 3.919666 4.782970 3.425720 4.053429 1.064818 7 C 2.768773 3.375399 3.098808 3.836308 1.369063 8 H 3.402446 4.016988 3.921327 4.767423 2.182755 9 C 1.369669 2.119535 2.384805 3.342447 2.943446 10 H 2.111505 2.427254 3.352045 4.215808 3.667290 11 C 2.381970 3.343608 1.368259 2.120538 2.253326 12 H 3.350974 4.220505 2.113097 2.434036 2.633201 13 C 2.510114 3.468881 2.915838 3.987453 3.113281 14 H 3.362383 4.257046 3.809308 4.871461 3.213251 15 H 2.980435 3.823057 3.487593 4.517370 4.179931 16 C 2.901393 3.972064 2.501359 3.462327 2.800061 17 H 3.833052 4.901065 3.371845 4.263140 2.812030 18 H 3.408194 4.424596 2.927832 3.777606 3.834238 19 C 2.846998 2.974980 3.349654 3.772240 2.309986 20 C 3.379063 3.835440 2.850199 2.973175 1.481566 21 O 3.396568 3.207323 4.203270 4.577559 3.472739 22 O 4.249815 4.666512 3.416355 3.235190 2.441634 23 O 3.113601 3.205759 3.089253 3.149591 2.299179 6 7 8 9 10 6 H 0.000000 7 C 2.185793 0.000000 8 H 2.656827 1.064802 0.000000 9 C 3.623509 2.222287 2.447118 0.000000 10 H 4.388665 2.611222 2.544354 1.074283 0.000000 11 C 2.481365 2.966710 3.670497 2.721686 3.787199 12 H 2.589793 3.681575 4.431158 3.783597 4.841057 13 C 3.346788 2.766260 2.710152 1.519962 2.216880 14 H 3.288947 2.714089 2.268937 2.152367 2.511618 15 H 4.387647 3.793970 3.664161 2.110750 2.567023 16 C 2.728162 3.172956 3.445450 2.561105 3.534230 17 H 2.342123 3.367204 3.495929 3.338239 4.221208 18 H 3.720175 4.219497 4.473519 3.231985 4.171591 19 C 3.321513 1.482464 2.218166 2.781014 2.913832 20 C 2.220918 2.309347 3.316663 3.732977 4.422479 21 O 4.455275 2.435810 2.816038 3.268119 3.008567 22 O 2.824887 3.477799 4.455625 4.780920 5.543698 23 O 3.286718 2.298275 3.281614 3.541758 3.960834 11 12 13 14 15 11 C 0.000000 12 H 1.073863 0.000000 13 C 2.558742 3.527595 0.000000 14 H 3.293265 4.160141 1.081698 0.000000 15 H 3.277018 4.220494 1.084933 1.737709 0.000000 16 C 1.517895 2.217700 1.560824 2.195974 2.168682 17 H 2.155547 2.493226 2.194013 2.338195 2.858633 18 H 2.102387 2.595461 2.171881 2.906183 2.264513 19 C 3.732007 4.400543 3.864144 3.991873 4.771241 20 C 2.766982 2.871643 4.278879 4.567529 5.278627 21 O 4.770666 5.512480 4.529803 4.604694 5.303025 22 O 3.251313 2.954411 5.215459 5.560007 6.179303 23 O 3.521133 3.910036 4.528324 4.834477 5.458394 16 17 18 19 20 16 C 0.000000 17 H 1.081617 0.000000 18 H 1.085157 1.738478 0.000000 19 C 4.321814 4.696232 5.284371 0.000000 20 C 3.861206 4.035098 4.761720 2.292231 0.000000 21 O 5.257569 5.695113 6.173905 1.188877 3.416603 22 O 4.512688 4.609242 5.287827 3.419472 1.193768 23 O 4.539412 4.910207 5.437614 1.391716 1.393993 21 22 23 21 O 0.000000 22 O 4.477623 0.000000 23 O 2.266129 2.269891 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823179 -0.729317 -1.422884 2 1 0 0.291907 -1.274541 -2.178118 3 6 0 0.812150 0.669091 -1.445631 4 1 0 0.259933 1.180185 -2.209302 5 6 0 -0.340489 0.678165 1.094234 6 1 0 0.078888 1.314554 1.837852 7 6 0 -0.353302 -0.690794 1.083211 8 1 0 0.036424 -1.341923 1.830171 9 6 0 1.254339 -1.370821 -0.292147 10 1 0 1.105695 -2.431234 -0.205461 11 6 0 1.257152 1.350338 -0.345628 12 1 0 1.091063 2.409232 -0.279743 13 6 0 2.361779 -0.772619 0.559919 14 1 0 2.280421 -1.115523 1.582596 15 1 0 3.301192 -1.157189 0.176920 16 6 0 2.391562 0.786375 0.490472 17 1 0 2.391845 1.217861 1.482296 18 1 0 3.313712 1.101346 0.012978 19 6 0 -1.469845 -1.135018 0.215054 20 6 0 -1.442831 1.157018 0.227875 21 8 0 -1.890136 -2.220631 -0.026252 22 8 0 -1.846328 2.256713 -0.002220 23 8 0 -2.002691 0.019259 -0.351156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2358807 0.8943722 0.6726302 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5138108010 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011404 0.000062 0.003446 Ang= -1.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610261821 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570372 -0.000330385 0.000136557 2 1 -0.000158546 0.000385137 -0.000101584 3 6 0.000765522 -0.000152972 -0.000335848 4 1 -0.000024316 0.000072033 -0.000003662 5 6 0.000304168 0.000798239 0.001677327 6 1 0.000251368 -0.000231308 -0.000185876 7 6 -0.001208174 0.002244474 -0.000649308 8 1 -0.000005552 -0.000338812 -0.000257519 9 6 0.000415290 -0.002060313 -0.000433982 10 1 -0.000113932 0.000313295 -0.000152264 11 6 -0.000722404 -0.000729750 -0.000485723 12 1 -0.000044118 0.000166876 0.000206653 13 6 -0.000198094 -0.000346438 0.000443514 14 1 -0.000068285 -0.000175658 -0.000100371 15 1 -0.000013558 0.000001987 0.000339910 16 6 0.000735059 0.000591379 0.000447452 17 1 -0.000165442 0.000453934 0.000269138 18 1 0.000503688 -0.000121649 -0.000107351 19 6 -0.003611504 -0.002367408 -0.002099779 20 6 -0.003360172 0.001161354 0.000215274 21 8 0.004713292 0.001605471 0.001793018 22 8 0.003321775 -0.001112789 -0.001302502 23 8 -0.000745693 0.000173302 0.000686926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004713292 RMS 0.001199231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005283594 RMS 0.000568987 Search for a saddle point. Step number 51 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 15 27 31 33 34 38 39 42 43 44 45 46 47 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07952 0.00126 0.00466 0.01033 0.01187 Eigenvalues --- 0.01435 0.01675 0.01831 0.01952 0.02555 Eigenvalues --- 0.02687 0.03082 0.03550 0.03804 0.04060 Eigenvalues --- 0.04234 0.04652 0.04821 0.05037 0.05208 Eigenvalues --- 0.05622 0.05702 0.06010 0.06212 0.07077 Eigenvalues --- 0.07277 0.08126 0.08459 0.09211 0.10144 Eigenvalues --- 0.11681 0.12901 0.13329 0.13397 0.15628 Eigenvalues --- 0.16192 0.19144 0.21221 0.23341 0.25234 Eigenvalues --- 0.26683 0.28290 0.29244 0.30196 0.31560 Eigenvalues --- 0.34239 0.37819 0.38051 0.39788 0.39930 Eigenvalues --- 0.39949 0.40165 0.40511 0.40595 0.40720 Eigenvalues --- 0.41002 0.41580 0.42928 0.45940 0.59448 Eigenvalues --- 0.63850 0.74843 0.86170 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D23 D19 1 0.60705 0.54837 -0.14851 -0.14321 0.13767 D35 R2 D36 D18 D20 1 -0.12288 0.11877 -0.10445 0.10298 -0.10213 RFO step: Lambda0=4.815281985D-05 Lambda=-2.50904907D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02472363 RMS(Int)= 0.00033825 Iteration 2 RMS(Cart)= 0.00044385 RMS(Int)= 0.00009071 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02641 -0.00010 0.00000 -0.00028 -0.00028 2.02613 R2 2.64304 -0.00050 0.00000 -0.00488 -0.00490 2.63814 R3 2.58830 0.00015 0.00000 0.00236 0.00235 2.59064 R4 2.02594 0.00002 0.00000 0.00020 0.00020 2.02614 R5 2.58563 -0.00019 0.00000 0.00467 0.00467 2.59030 R6 2.01221 0.00002 0.00000 0.00048 0.00048 2.01269 R7 2.58715 -0.00055 0.00000 0.00160 0.00150 2.58865 R8 4.25817 0.00054 0.00000 -0.03843 -0.03845 4.21972 R9 2.79975 -0.00079 0.00000 -0.00318 -0.00318 2.79658 R10 2.01218 0.00021 0.00000 0.00074 0.00074 2.01293 R11 4.19951 0.00142 0.00000 0.00963 0.00961 4.20912 R12 2.80145 0.00000 0.00000 -0.00279 -0.00281 2.79864 R13 2.03010 -0.00006 0.00000 -0.00039 -0.00039 2.02971 R14 2.87231 -0.00075 0.00000 -0.00542 -0.00543 2.86688 R15 2.02931 0.00007 0.00000 0.00031 0.00031 2.02961 R16 2.86841 -0.00045 0.00000 -0.00166 -0.00158 2.86683 R17 2.04411 -0.00002 0.00000 -0.00002 -0.00002 2.04410 R18 2.05023 -0.00001 0.00000 0.00000 0.00000 2.05023 R19 2.94953 -0.00069 0.00000 -0.00051 -0.00042 2.94911 R20 2.04396 0.00000 0.00000 0.00008 0.00008 2.04404 R21 2.05065 -0.00003 0.00000 -0.00030 -0.00030 2.05035 R22 2.24665 0.00528 0.00000 0.00657 0.00657 2.25322 R23 2.62996 0.00103 0.00000 0.00363 0.00365 2.63361 R24 2.25589 -0.00372 0.00000 -0.00440 -0.00440 2.25149 R25 2.63426 0.00019 0.00000 0.00108 0.00112 2.63538 A1 2.08633 -0.00011 0.00000 -0.00059 -0.00053 2.08580 A2 2.09353 0.00005 0.00000 0.00118 0.00123 2.09476 A3 2.07624 0.00004 0.00000 -0.00130 -0.00141 2.07483 A4 2.08553 0.00004 0.00000 0.00038 0.00042 2.08595 A5 2.07393 0.00006 0.00000 0.00095 0.00085 2.07478 A6 2.09767 -0.00011 0.00000 -0.00253 -0.00248 2.09519 A7 2.22297 -0.00036 0.00000 -0.00810 -0.00817 2.21480 A8 1.55951 0.00004 0.00000 -0.00120 -0.00114 1.55837 A9 2.10394 -0.00007 0.00000 0.00056 0.00050 2.10444 A10 1.87525 0.00002 0.00000 0.00308 0.00284 1.87809 A11 1.88758 0.00042 0.00000 0.00122 0.00120 1.88878 A12 1.62829 -0.00004 0.00000 0.01624 0.01635 1.64464 A13 2.21728 -0.00009 0.00000 -0.00249 -0.00260 2.21468 A14 1.87989 -0.00010 0.00000 -0.00111 -0.00130 1.87858 A15 1.88746 0.00008 0.00000 -0.00015 -0.00007 1.88738 A16 1.55305 -0.00001 0.00000 0.00714 0.00726 1.56031 A17 2.09814 0.00010 0.00000 0.00458 0.00461 2.10275 A18 1.66165 -0.00009 0.00000 -0.01163 -0.01159 1.65006 A19 1.71114 -0.00033 0.00000 -0.00073 -0.00064 1.71050 A20 2.07759 0.00013 0.00000 0.00124 0.00123 2.07882 A21 2.10345 -0.00004 0.00000 -0.00565 -0.00580 2.09765 A22 1.72340 -0.00009 0.00000 -0.00481 -0.00479 1.71862 A23 1.63054 0.00029 0.00000 0.00805 0.00792 1.63846 A24 2.03092 -0.00004 0.00000 0.00338 0.00355 2.03447 A25 1.70580 -0.00009 0.00000 0.00272 0.00277 1.70858 A26 2.08286 0.00009 0.00000 -0.00237 -0.00237 2.08048 A27 2.09545 -0.00036 0.00000 0.00078 0.00066 2.09611 A28 1.71659 -0.00010 0.00000 -0.00015 -0.00012 1.71648 A29 1.63793 0.00018 0.00000 0.00042 0.00032 1.63824 A30 2.03550 0.00028 0.00000 0.00042 0.00055 2.03605 A31 1.92883 0.00010 0.00000 0.00276 0.00292 1.93175 A32 1.86865 -0.00001 0.00000 -0.00426 -0.00411 1.86454 A33 1.96282 -0.00016 0.00000 -0.00013 -0.00063 1.96220 A34 1.86138 0.00002 0.00000 0.00141 0.00134 1.86272 A35 1.93921 -0.00011 0.00000 -0.00084 -0.00068 1.93853 A36 1.89845 0.00018 0.00000 0.00099 0.00111 1.89956 A37 1.96206 0.00049 0.00000 0.00196 0.00157 1.96363 A38 1.93593 -0.00042 0.00000 -0.00622 -0.00608 1.92985 A39 1.85967 0.00010 0.00000 0.00535 0.00546 1.86513 A40 1.93656 0.00007 0.00000 0.00255 0.00267 1.93923 A41 1.90256 -0.00049 0.00000 -0.00439 -0.00429 1.89827 A42 1.86239 0.00022 0.00000 0.00078 0.00073 1.86312 A43 2.28995 0.00027 0.00000 0.00233 0.00235 2.29230 A44 1.85260 -0.00027 0.00000 -0.00022 -0.00027 1.85233 A45 2.14055 0.00001 0.00000 -0.00205 -0.00203 2.13852 A46 2.29419 -0.00041 0.00000 -0.00173 -0.00173 2.29247 A47 1.85242 0.00008 0.00000 -0.00039 -0.00041 1.85201 A48 2.13656 0.00033 0.00000 0.00209 0.00209 2.13865 A49 1.93283 -0.00031 0.00000 -0.00088 -0.00087 1.93196 D1 0.01645 -0.00018 0.00000 -0.01489 -0.01488 0.00157 D2 2.91532 -0.00022 0.00000 -0.02071 -0.02071 2.89461 D3 -2.87721 -0.00011 0.00000 -0.01187 -0.01186 -2.88907 D4 0.02166 -0.00014 0.00000 -0.01769 -0.01768 0.00398 D5 -1.76221 0.00024 0.00000 0.00317 0.00309 -1.75912 D6 0.06542 -0.00003 0.00000 -0.00259 -0.00259 0.06283 D7 2.79630 0.00011 0.00000 -0.00459 -0.00451 2.79178 D8 1.13040 0.00014 0.00000 -0.00012 -0.00021 1.13019 D9 2.95804 -0.00012 0.00000 -0.00588 -0.00589 2.95215 D10 -0.59427 0.00002 0.00000 -0.00788 -0.00781 -0.60209 D11 -1.13309 -0.00020 0.00000 0.00194 0.00201 -1.13109 D12 -2.95093 -0.00005 0.00000 0.00111 0.00112 -2.94981 D13 0.59518 -0.00013 0.00000 0.00427 0.00422 0.59940 D14 1.76405 -0.00021 0.00000 -0.00350 -0.00344 1.76061 D15 -0.05379 -0.00006 0.00000 -0.00433 -0.00433 -0.05811 D16 -2.79086 -0.00014 0.00000 -0.00117 -0.00122 -2.79208 D17 0.02595 -0.00004 0.00000 -0.01879 -0.01876 0.00719 D18 -1.76425 0.00010 0.00000 -0.02624 -0.02615 -1.79040 D19 2.74182 0.00021 0.00000 -0.01266 -0.01259 2.72923 D20 1.82376 -0.00015 0.00000 -0.02183 -0.02195 1.80181 D21 0.03356 -0.00001 0.00000 -0.02928 -0.02934 0.00422 D22 -1.74355 0.00010 0.00000 -0.01570 -0.01578 -1.75934 D23 -2.72145 -0.00003 0.00000 -0.00205 -0.00209 -2.72354 D24 1.77153 0.00011 0.00000 -0.00950 -0.00947 1.76206 D25 -0.00558 0.00022 0.00000 0.00408 0.00408 -0.00150 D26 -3.07459 -0.00026 0.00000 0.01627 0.01625 -3.05834 D27 -0.95727 -0.00021 0.00000 0.01445 0.01446 -0.94281 D28 1.09588 0.00009 0.00000 0.01495 0.01506 1.11094 D29 0.95281 0.00011 0.00000 0.02472 0.02481 0.97762 D30 3.07013 0.00015 0.00000 0.02290 0.02302 3.09315 D31 -1.15991 0.00046 0.00000 0.02340 0.02362 -1.13629 D32 -0.97039 -0.00033 0.00000 0.01710 0.01708 -0.95331 D33 1.14693 -0.00029 0.00000 0.01529 0.01529 1.16222 D34 -3.08311 0.00002 0.00000 0.01578 0.01590 -3.06722 D35 0.28634 0.00010 0.00000 0.01927 0.01933 0.30566 D36 -2.86043 -0.00011 0.00000 0.01269 0.01274 -2.84769 D37 3.06563 0.00000 0.00000 0.00154 0.00156 3.06719 D38 -0.08114 -0.00021 0.00000 -0.00504 -0.00502 -0.08617 D39 -1.30531 0.00008 0.00000 0.01103 0.01093 -1.29438 D40 1.83111 -0.00013 0.00000 0.00444 0.00434 1.83545 D41 -1.01049 0.00000 0.00000 0.02571 0.02561 -0.98487 D42 -3.12543 -0.00003 0.00000 0.02585 0.02572 -3.09971 D43 1.10977 -0.00003 0.00000 0.02146 0.02119 1.13096 D44 3.02449 0.00012 0.00000 0.02583 0.02583 3.05032 D45 0.90954 0.00010 0.00000 0.02596 0.02594 0.93548 D46 -1.13844 0.00009 0.00000 0.02157 0.02141 -1.11703 D47 0.92572 0.00003 0.00000 0.02093 0.02093 0.94665 D48 -1.18923 0.00001 0.00000 0.02106 0.02104 -1.16819 D49 3.04597 0.00000 0.00000 0.01667 0.01651 3.06249 D50 -3.06543 0.00003 0.00000 0.00333 0.00330 -3.06213 D51 0.09047 -0.00019 0.00000 -0.00176 -0.00177 0.08870 D52 -0.31522 0.00020 0.00000 0.00703 0.00702 -0.30820 D53 2.84068 -0.00001 0.00000 0.00194 0.00195 2.84263 D54 1.28802 0.00015 0.00000 0.00903 0.00913 1.29715 D55 -1.83927 -0.00006 0.00000 0.00393 0.00406 -1.83521 D56 2.69398 -0.00012 0.00000 0.04581 0.04574 2.73972 D57 -1.56852 -0.00005 0.00000 0.04652 0.04652 -1.52200 D58 0.51574 0.00006 0.00000 0.04490 0.04486 0.56060 D59 0.92394 0.00010 0.00000 0.04274 0.04272 0.96667 D60 2.94463 0.00017 0.00000 0.04346 0.04351 2.98813 D61 -1.25430 0.00028 0.00000 0.04184 0.04185 -1.21245 D62 -0.84781 0.00005 0.00000 0.04345 0.04341 -0.80440 D63 1.17287 0.00012 0.00000 0.04416 0.04419 1.21707 D64 -3.02605 0.00024 0.00000 0.04254 0.04254 -2.98352 D65 -0.60347 0.00013 0.00000 0.03358 0.03359 -0.56989 D66 -2.78311 -0.00001 0.00000 0.03352 0.03356 -2.74954 D67 1.47960 -0.00012 0.00000 0.03276 0.03274 1.51234 D68 1.16335 0.00007 0.00000 0.03716 0.03715 1.20050 D69 -1.01628 -0.00007 0.00000 0.03711 0.03712 -0.97916 D70 -3.03676 -0.00018 0.00000 0.03634 0.03630 -3.00046 D71 2.93202 0.00009 0.00000 0.03728 0.03727 2.96929 D72 0.75239 -0.00005 0.00000 0.03723 0.03725 0.78964 D73 -1.26809 -0.00016 0.00000 0.03646 0.03643 -1.23166 D74 0.05955 -0.00010 0.00000 -0.05254 -0.05256 0.00699 D75 2.23884 -0.00022 0.00000 -0.05730 -0.05734 2.18150 D76 -1.99832 -0.00021 0.00000 -0.05753 -0.05750 -2.05582 D77 -2.11298 -0.00002 0.00000 -0.05544 -0.05542 -2.16840 D78 0.06631 -0.00015 0.00000 -0.06020 -0.06019 0.00611 D79 2.11233 -0.00013 0.00000 -0.06042 -0.06035 2.05197 D80 2.12637 -0.00009 0.00000 -0.05727 -0.05733 2.06905 D81 -1.97753 -0.00022 0.00000 -0.06203 -0.06211 -2.03963 D82 0.06850 -0.00020 0.00000 -0.06226 -0.06227 0.00623 D83 -0.14544 0.00010 0.00000 -0.00146 -0.00143 -0.14687 D84 3.00893 -0.00010 0.00000 -0.00605 -0.00599 3.00294 D85 0.14217 0.00005 0.00000 0.00383 0.00381 0.14598 D86 -3.00402 -0.00014 0.00000 -0.00202 -0.00206 -3.00609 Item Value Threshold Converged? Maximum Force 0.005284 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.108023 0.001800 NO RMS Displacement 0.024724 0.001200 NO Predicted change in Energy=-1.106764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821379 0.779546 1.653331 2 1 0 -1.302139 0.975497 2.570701 3 6 0 -3.217205 0.756357 1.644692 4 1 0 -3.754138 0.936177 2.555159 5 6 0 -3.226130 2.842205 -0.186982 6 1 0 -3.855814 2.763811 -1.042391 7 6 0 -1.856548 2.865976 -0.173292 8 1 0 -1.207676 2.815867 -1.016557 9 6 0 -1.152942 0.849292 0.458458 10 1 0 -0.096661 1.043979 0.461262 11 6 0 -3.872531 0.799332 0.441529 12 1 0 -4.934259 0.960881 0.428587 13 6 0 -1.711869 0.156211 -0.769870 14 1 0 -1.328854 0.611839 -1.673061 15 1 0 -1.339801 -0.862778 -0.752188 16 6 0 -3.272101 0.122881 -0.776408 17 1 0 -3.667211 0.556218 -1.685307 18 1 0 -3.599169 -0.911429 -0.755248 19 6 0 -1.419503 3.538056 1.071938 20 6 0 -3.712605 3.495599 1.048526 21 8 0 -0.335226 3.841725 1.464159 22 8 0 -4.814373 3.755861 1.419872 23 8 0 -2.578037 3.783131 1.806777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072183 0.000000 3 C 1.396045 2.138456 0.000000 4 H 2.138547 2.452364 1.072186 0.000000 5 C 3.100748 3.845927 2.775945 3.380987 0.000000 6 H 3.917033 4.772186 3.414397 4.036453 1.065069 7 C 2.773261 3.377984 3.099507 3.843100 1.369856 8 H 3.413434 4.032902 3.919443 4.772301 2.182440 9 C 1.370910 2.121263 2.382639 3.342144 2.947270 10 H 2.113198 2.430556 3.349781 4.215824 3.667072 11 C 2.382452 3.342353 1.370730 2.121362 2.232978 12 H 3.350059 4.216772 2.114004 2.432201 2.614577 13 C 2.504484 3.463888 2.907975 3.979325 3.138043 14 H 3.366837 4.259399 3.820241 4.885186 3.283690 15 H 2.952230 3.797665 3.448372 4.472561 4.195783 16 C 2.905070 3.976285 2.503203 3.463112 2.782851 17 H 3.821449 4.887020 3.366222 4.258342 2.768622 18 H 3.438194 4.460804 2.947391 3.794266 3.814689 19 C 2.847612 2.970988 3.361195 3.797399 2.309326 20 C 3.364441 3.805033 2.846802 2.970237 1.479885 21 O 3.409015 3.220966 4.225861 4.617516 3.476008 22 O 4.227406 4.624999 3.405659 3.219253 2.437060 23 O 3.101225 3.177153 3.097768 3.169927 2.297920 6 7 8 9 10 6 H 0.000000 7 C 2.182392 0.000000 8 H 2.648775 1.065195 0.000000 9 C 3.636406 2.227371 2.458878 0.000000 10 H 4.398867 2.611424 2.560838 1.074077 0.000000 11 C 2.462006 2.951814 3.646077 2.720101 3.783839 12 H 2.564640 3.669325 4.406453 3.783081 4.838422 13 C 3.386790 2.778428 2.718241 1.517086 2.216464 14 H 3.378499 2.758423 2.302915 2.151907 2.502075 15 H 4.423425 3.808641 3.690498 2.105175 2.579453 16 C 2.717716 3.145172 3.401719 2.558008 3.530392 17 H 2.307029 3.301465 3.406252 3.317103 4.194580 18 H 3.695363 4.200498 4.436243 3.249192 4.191787 19 C 3.317446 1.480979 2.219963 2.770715 2.888470 20 C 2.219900 2.309591 3.316816 3.728672 4.407990 21 O 4.454125 2.438802 2.822677 3.261097 2.981628 22 O 2.822363 3.475456 4.452868 4.772686 5.525400 23 O 3.284735 2.298346 3.284006 3.529344 3.933267 11 12 13 14 15 11 C 0.000000 12 H 1.074026 0.000000 13 C 2.559209 3.530947 0.000000 14 H 3.313146 4.187803 1.081690 0.000000 15 H 3.256115 4.200010 1.084935 1.738569 0.000000 16 C 1.517060 2.217436 1.560602 2.195285 2.169307 17 H 2.150509 2.497540 2.195768 2.339051 2.881163 18 H 2.105636 2.586401 2.168403 2.883931 2.259894 19 C 3.730331 4.405592 3.861944 4.013225 4.764569 20 C 2.768371 2.881243 4.296629 4.626594 5.279035 21 O 4.776448 5.524743 4.524274 4.611032 5.296576 22 O 3.253503 2.967984 5.232397 5.621383 6.174327 23 O 3.527417 3.926357 4.532538 4.871018 5.446649 16 17 18 19 20 16 C 0.000000 17 H 1.081661 0.000000 18 H 1.084997 1.738857 0.000000 19 C 4.302548 4.641761 5.280858 0.000000 20 C 3.860007 4.014457 4.763230 2.293614 0.000000 21 O 5.241677 5.640552 6.178314 1.192355 3.420416 22 O 4.516723 4.603893 5.290695 3.419596 1.191439 23 O 4.533430 4.877901 5.444774 1.393646 1.394583 21 22 23 21 O 0.000000 22 O 4.480189 0.000000 23 O 2.269586 2.269722 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817287 -0.701889 -1.432953 2 1 0 0.274532 -1.231171 -2.191145 3 6 0 0.817200 0.694154 -1.435083 4 1 0 0.273235 1.221191 -2.193975 5 6 0 -0.343544 0.683538 1.086510 6 1 0 0.064676 1.320889 1.835853 7 6 0 -0.346507 -0.686313 1.084251 8 1 0 0.053638 -1.327863 1.834542 9 6 0 1.251255 -1.362251 -0.312691 10 1 0 1.091033 -2.421511 -0.235635 11 6 0 1.255489 1.357840 -0.318694 12 1 0 1.094335 2.416906 -0.241627 13 6 0 2.373834 -0.782946 0.527411 14 1 0 2.331662 -1.166341 1.537996 15 1 0 3.304039 -1.138737 0.097044 16 6 0 2.379236 0.777625 0.519169 17 1 0 2.345932 1.172633 1.525574 18 1 0 3.309609 1.121079 0.079097 19 6 0 -1.458938 -1.143547 0.220115 20 6 0 -1.451350 1.150053 0.223266 21 8 0 -1.876542 -2.235510 -0.014265 22 8 0 -1.859627 2.244645 -0.010622 23 8 0 -2.002139 0.005281 -0.352054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365634 0.8955569 0.6728497 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7974862389 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003317 -0.000222 -0.001958 Ang= -0.44 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610362751 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139869 0.000040026 0.000070586 2 1 0.000005028 0.000027497 -0.000007801 3 6 -0.000088583 -0.000154241 0.000067694 4 1 0.000017914 0.000036121 -0.000004469 5 6 -0.000324359 -0.000439445 -0.000317873 6 1 -0.000068850 0.000134934 0.000059820 7 6 0.000457856 0.000176264 0.000039034 8 1 0.000016429 -0.000072526 0.000103111 9 6 0.000421912 0.000150035 0.000166700 10 1 -0.000008938 0.000082594 -0.000045947 11 6 0.000180123 0.000247705 0.000240585 12 1 0.000022860 -0.000060032 0.000015539 13 6 -0.000346509 -0.000089878 -0.000186072 14 1 0.000012381 0.000023314 0.000025950 15 1 -0.000181446 -0.000103379 -0.000015847 16 6 0.000092527 -0.000183680 -0.000365322 17 1 0.000153374 -0.000076388 -0.000123842 18 1 -0.000026727 -0.000000810 0.000034602 19 6 0.001156680 0.000505237 0.000269421 20 6 0.000367111 -0.000061616 0.000084451 21 8 -0.001016316 -0.000414105 -0.000358761 22 8 -0.000501562 0.000267242 0.000253026 23 8 -0.000201035 -0.000034868 -0.000004586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156680 RMS 0.000273095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147673 RMS 0.000133045 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 26 27 31 33 34 38 39 41 42 43 45 46 47 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07120 0.00107 0.00496 0.01043 0.01152 Eigenvalues --- 0.01459 0.01647 0.01824 0.01907 0.02590 Eigenvalues --- 0.02689 0.03069 0.03532 0.03783 0.04026 Eigenvalues --- 0.04275 0.04649 0.04841 0.05035 0.05200 Eigenvalues --- 0.05582 0.05699 0.06026 0.06197 0.07066 Eigenvalues --- 0.07284 0.08127 0.08458 0.09220 0.10138 Eigenvalues --- 0.11672 0.12937 0.13313 0.13377 0.15604 Eigenvalues --- 0.16278 0.19239 0.21286 0.23368 0.25214 Eigenvalues --- 0.26644 0.28348 0.29262 0.30217 0.31525 Eigenvalues --- 0.34352 0.37821 0.38054 0.39788 0.39935 Eigenvalues --- 0.39950 0.40166 0.40511 0.40596 0.40723 Eigenvalues --- 0.41003 0.41606 0.42961 0.45966 0.59440 Eigenvalues --- 0.64103 0.74925 0.86169 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D23 D19 1 0.59432 0.55496 -0.14918 -0.14490 0.13491 R2 D35 D20 D7 D36 1 0.12362 -0.12244 -0.11136 0.10876 -0.10248 RFO step: Lambda0=5.029233098D-07 Lambda=-1.38702803D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00545084 RMS(Int)= 0.00001463 Iteration 2 RMS(Cart)= 0.00001968 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02613 0.00000 0.00000 -0.00001 -0.00001 2.02612 R2 2.63814 -0.00002 0.00000 0.00029 0.00029 2.63843 R3 2.59064 0.00010 0.00000 -0.00036 -0.00036 2.59028 R4 2.02614 -0.00001 0.00000 0.00001 0.00001 2.02615 R5 2.59030 0.00001 0.00000 -0.00002 -0.00002 2.59029 R6 2.01269 -0.00002 0.00000 -0.00003 -0.00003 2.01266 R7 2.58865 0.00043 0.00000 0.00056 0.00056 2.58921 R8 4.21972 0.00000 0.00000 -0.00250 -0.00250 4.21722 R9 2.79658 0.00037 0.00000 0.00210 0.00210 2.79868 R10 2.01293 -0.00007 0.00000 -0.00021 -0.00021 2.01272 R11 4.20912 -0.00001 0.00000 0.00552 0.00552 4.21464 R12 2.79864 -0.00001 0.00000 -0.00044 -0.00044 2.79820 R13 2.02971 0.00001 0.00000 -0.00009 -0.00009 2.02962 R14 2.86688 0.00042 0.00000 0.00168 0.00168 2.86856 R15 2.02961 -0.00003 0.00000 -0.00001 -0.00001 2.02961 R16 2.86683 0.00040 0.00000 0.00154 0.00154 2.86837 R17 2.04410 -0.00001 0.00000 -0.00003 -0.00003 2.04406 R18 2.05023 0.00003 0.00000 0.00009 0.00009 2.05032 R19 2.94911 -0.00021 0.00000 -0.00046 -0.00045 2.94866 R20 2.04404 0.00002 0.00000 0.00002 0.00002 2.04406 R21 2.05035 0.00001 0.00000 -0.00004 -0.00004 2.05030 R22 2.25322 -0.00115 0.00000 -0.00144 -0.00144 2.25179 R23 2.63361 0.00018 0.00000 0.00083 0.00083 2.63444 R24 2.25149 0.00060 0.00000 0.00072 0.00072 2.25221 R25 2.63538 -0.00004 0.00000 -0.00098 -0.00098 2.63440 A1 2.08580 0.00000 0.00000 -0.00017 -0.00017 2.08563 A2 2.09476 -0.00003 0.00000 0.00015 0.00015 2.09491 A3 2.07483 0.00003 0.00000 -0.00013 -0.00013 2.07470 A4 2.08595 -0.00002 0.00000 -0.00030 -0.00030 2.08565 A5 2.07478 0.00001 0.00000 0.00016 0.00016 2.07494 A6 2.09519 0.00000 0.00000 -0.00045 -0.00044 2.09474 A7 2.21480 0.00006 0.00000 0.00110 0.00110 2.21589 A8 1.55837 0.00001 0.00000 0.00009 0.00010 1.55847 A9 2.10444 -0.00002 0.00000 -0.00145 -0.00145 2.10299 A10 1.87809 -0.00004 0.00000 -0.00058 -0.00059 1.87750 A11 1.88878 -0.00007 0.00000 -0.00096 -0.00096 1.88782 A12 1.64464 0.00009 0.00000 0.00379 0.00379 1.64844 A13 2.21468 0.00003 0.00000 0.00044 0.00043 2.21512 A14 1.87858 -0.00004 0.00000 0.00028 0.00027 1.87885 A15 1.88738 -0.00001 0.00000 0.00068 0.00068 1.88806 A16 1.56031 -0.00004 0.00000 -0.00142 -0.00142 1.55890 A17 2.10275 -0.00001 0.00000 0.00077 0.00076 2.10351 A18 1.65006 0.00005 0.00000 -0.00348 -0.00347 1.64658 A19 1.71050 -0.00003 0.00000 -0.00076 -0.00076 1.70974 A20 2.07882 0.00004 0.00000 0.00108 0.00108 2.07991 A21 2.09765 -0.00010 0.00000 -0.00155 -0.00156 2.09609 A22 1.71862 -0.00004 0.00000 -0.00180 -0.00179 1.71682 A23 1.63846 0.00006 0.00000 0.00129 0.00129 1.63974 A24 2.03447 0.00006 0.00000 0.00097 0.00097 2.03545 A25 1.70858 -0.00001 0.00000 0.00029 0.00029 1.70887 A26 2.08048 -0.00004 0.00000 -0.00072 -0.00072 2.07976 A27 2.09611 0.00005 0.00000 0.00124 0.00124 2.09735 A28 1.71648 -0.00004 0.00000 -0.00017 -0.00017 1.71631 A29 1.63824 0.00009 0.00000 0.00055 0.00054 1.63878 A30 2.03605 -0.00003 0.00000 -0.00077 -0.00077 2.03528 A31 1.93175 -0.00005 0.00000 -0.00059 -0.00059 1.93116 A32 1.86454 0.00005 0.00000 0.00007 0.00007 1.86462 A33 1.96220 0.00011 0.00000 0.00094 0.00092 1.96312 A34 1.86272 0.00005 0.00000 0.00067 0.00066 1.86338 A35 1.93853 -0.00003 0.00000 0.00022 0.00023 1.93876 A36 1.89956 -0.00014 0.00000 -0.00135 -0.00134 1.89822 A37 1.96363 -0.00011 0.00000 -0.00113 -0.00115 1.96248 A38 1.92985 0.00018 0.00000 0.00186 0.00186 1.93172 A39 1.86513 -0.00001 0.00000 -0.00054 -0.00053 1.86459 A40 1.93923 -0.00008 0.00000 -0.00050 -0.00050 1.93874 A41 1.89827 0.00004 0.00000 0.00036 0.00036 1.89863 A42 1.86312 -0.00002 0.00000 -0.00001 -0.00001 1.86311 A43 2.29230 -0.00005 0.00000 0.00021 0.00021 2.29251 A44 1.85233 0.00000 0.00000 -0.00017 -0.00017 1.85216 A45 2.13852 0.00005 0.00000 -0.00006 -0.00006 2.13846 A46 2.29247 0.00018 0.00000 0.00033 0.00033 2.29280 A47 1.85201 -0.00007 0.00000 0.00014 0.00013 1.85214 A48 2.13865 -0.00011 0.00000 -0.00045 -0.00045 2.13819 A49 1.93196 0.00015 0.00000 0.00030 0.00030 1.93226 D1 0.00157 0.00002 0.00000 -0.00257 -0.00257 -0.00101 D2 2.89461 -0.00001 0.00000 -0.00524 -0.00524 2.88937 D3 -2.88907 0.00000 0.00000 -0.00193 -0.00193 -2.89100 D4 0.00398 -0.00002 0.00000 -0.00460 -0.00460 -0.00062 D5 -1.75912 0.00004 0.00000 0.00171 0.00170 -1.75742 D6 0.06283 0.00000 0.00000 -0.00057 -0.00057 0.06226 D7 2.79178 0.00002 0.00000 0.00101 0.00102 2.79280 D8 1.13019 0.00007 0.00000 0.00101 0.00101 1.13121 D9 2.95215 0.00002 0.00000 -0.00126 -0.00126 2.95089 D10 -0.60209 0.00004 0.00000 0.00032 0.00033 -0.60176 D11 -1.13109 -0.00004 0.00000 0.00030 0.00030 -1.13079 D12 -2.94981 0.00002 0.00000 0.00053 0.00053 -2.94929 D13 0.59940 0.00007 0.00000 0.00141 0.00141 0.60081 D14 1.76061 -0.00007 0.00000 -0.00236 -0.00235 1.75826 D15 -0.05811 -0.00001 0.00000 -0.00213 -0.00213 -0.06024 D16 -2.79208 0.00004 0.00000 -0.00125 -0.00125 -2.79333 D17 0.00719 -0.00008 0.00000 -0.00816 -0.00816 -0.00097 D18 -1.79040 -0.00001 0.00000 -0.00670 -0.00670 -1.79710 D19 2.72923 -0.00005 0.00000 -0.00317 -0.00317 2.72606 D20 1.80181 -0.00007 0.00000 -0.00798 -0.00798 1.79383 D21 0.00422 -0.00001 0.00000 -0.00652 -0.00652 -0.00229 D22 -1.75934 -0.00004 0.00000 -0.00299 -0.00299 -1.76233 D23 -2.72354 -0.00001 0.00000 -0.00433 -0.00433 -2.72787 D24 1.76206 0.00005 0.00000 -0.00287 -0.00287 1.75919 D25 -0.00150 0.00002 0.00000 0.00066 0.00066 -0.00084 D26 -3.05834 0.00008 0.00000 0.00683 0.00683 -3.05151 D27 -0.94281 0.00004 0.00000 0.00612 0.00612 -0.93669 D28 1.11094 0.00002 0.00000 0.00541 0.00541 1.11635 D29 0.97762 0.00003 0.00000 0.00575 0.00575 0.98337 D30 3.09315 -0.00002 0.00000 0.00503 0.00504 3.09819 D31 -1.13629 -0.00004 0.00000 0.00433 0.00433 -1.13196 D32 -0.95331 0.00007 0.00000 0.00550 0.00550 -0.94780 D33 1.16222 0.00002 0.00000 0.00478 0.00479 1.16701 D34 -3.06722 0.00001 0.00000 0.00408 0.00408 -3.06313 D35 0.30566 -0.00001 0.00000 0.00088 0.00087 0.30654 D36 -2.84769 0.00003 0.00000 0.00223 0.00223 -2.84546 D37 3.06719 -0.00005 0.00000 -0.00196 -0.00196 3.06523 D38 -0.08617 -0.00002 0.00000 -0.00060 -0.00060 -0.08677 D39 -1.29438 -0.00007 0.00000 -0.00135 -0.00135 -1.29573 D40 1.83545 -0.00004 0.00000 0.00001 0.00000 1.83546 D41 -0.98487 0.00002 0.00000 0.00543 0.00543 -0.97944 D42 -3.09971 -0.00001 0.00000 0.00496 0.00496 -3.09475 D43 1.13096 -0.00008 0.00000 0.00399 0.00398 1.13494 D44 3.05032 0.00001 0.00000 0.00546 0.00547 3.05578 D45 0.93548 -0.00002 0.00000 0.00499 0.00499 0.94047 D46 -1.11703 -0.00009 0.00000 0.00402 0.00401 -1.11302 D47 0.94665 0.00002 0.00000 0.00493 0.00493 0.95158 D48 -1.16819 -0.00001 0.00000 0.00446 0.00446 -1.16373 D49 3.06249 -0.00008 0.00000 0.00348 0.00348 3.06597 D50 -3.06213 -0.00008 0.00000 -0.00284 -0.00285 -3.06498 D51 0.08870 -0.00002 0.00000 -0.00054 -0.00055 0.08815 D52 -0.30820 -0.00004 0.00000 0.00167 0.00167 -0.30653 D53 2.84263 0.00002 0.00000 0.00397 0.00397 2.84660 D54 1.29715 -0.00005 0.00000 -0.00197 -0.00196 1.29519 D55 -1.83521 0.00000 0.00000 0.00033 0.00034 -1.83487 D56 2.73972 0.00001 0.00000 0.00871 0.00870 2.74842 D57 -1.52200 0.00007 0.00000 0.00923 0.00923 -1.51277 D58 0.56060 0.00000 0.00000 0.00816 0.00817 0.56877 D59 0.96667 0.00003 0.00000 0.00911 0.00911 0.97577 D60 2.98813 0.00009 0.00000 0.00963 0.00963 2.99777 D61 -1.21245 0.00002 0.00000 0.00856 0.00857 -1.20388 D62 -0.80440 0.00003 0.00000 0.01030 0.01030 -0.79410 D63 1.21707 0.00009 0.00000 0.01082 0.01082 1.22789 D64 -2.98352 0.00002 0.00000 0.00975 0.00976 -2.97376 D65 -0.56989 -0.00002 0.00000 0.00724 0.00724 -0.56265 D66 -2.74954 0.00003 0.00000 0.00732 0.00732 -2.74222 D67 1.51234 -0.00004 0.00000 0.00667 0.00667 1.51902 D68 1.20050 0.00004 0.00000 0.00814 0.00814 1.20864 D69 -0.97916 0.00008 0.00000 0.00822 0.00822 -0.97094 D70 -3.00046 0.00002 0.00000 0.00757 0.00757 -2.99289 D71 2.96929 0.00004 0.00000 0.00811 0.00810 2.97740 D72 0.78964 0.00008 0.00000 0.00818 0.00819 0.79782 D73 -1.23166 0.00002 0.00000 0.00754 0.00754 -1.22413 D74 0.00699 -0.00004 0.00000 -0.01103 -0.01103 -0.00404 D75 2.18150 0.00005 0.00000 -0.00982 -0.00982 2.17168 D76 -2.05582 0.00001 0.00000 -0.00990 -0.00990 -2.06573 D77 -2.16840 -0.00004 0.00000 -0.01113 -0.01112 -2.17952 D78 0.00611 0.00005 0.00000 -0.00992 -0.00992 -0.00380 D79 2.05197 0.00001 0.00000 -0.01000 -0.01000 2.04198 D80 2.06905 0.00001 0.00000 -0.01125 -0.01125 2.05780 D81 -2.03963 0.00010 0.00000 -0.01004 -0.01004 -2.04967 D82 0.00623 0.00006 0.00000 -0.01012 -0.01012 -0.00389 D83 -0.14687 -0.00001 0.00000 0.00011 0.00011 -0.14676 D84 3.00294 0.00004 0.00000 0.00216 0.00216 3.00510 D85 0.14598 0.00001 0.00000 0.00029 0.00028 0.14626 D86 -3.00609 0.00004 0.00000 0.00150 0.00150 -3.00459 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.021155 0.001800 NO RMS Displacement 0.005450 0.001200 NO Predicted change in Energy=-6.706410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821985 0.781388 1.653970 2 1 0 -1.304978 0.981515 2.571695 3 6 0 -3.217875 0.754184 1.643111 4 1 0 -3.756503 0.932816 2.552818 5 6 0 -3.230481 2.842694 -0.184226 6 1 0 -3.864321 2.767196 -1.036805 7 6 0 -1.860577 2.867232 -0.175685 8 1 0 -1.214489 2.813796 -1.020741 9 6 0 -1.152052 0.850312 0.460107 10 1 0 -0.096587 1.049131 0.462828 11 6 0 -3.871647 0.798043 0.439145 12 1 0 -4.933748 0.957067 0.425844 13 6 0 -1.709533 0.152007 -0.767017 14 1 0 -1.320226 0.600644 -1.670996 15 1 0 -1.342945 -0.868845 -0.741330 16 6 0 -3.269596 0.124780 -0.780770 17 1 0 -3.658382 0.563290 -1.689926 18 1 0 -3.601127 -0.908183 -0.765240 19 6 0 -1.418322 3.538561 1.067832 20 6 0 -3.711691 3.496600 1.054399 21 8 0 -0.332983 3.839890 1.456593 22 8 0 -4.811862 3.758572 1.430464 23 8 0 -2.574258 3.783543 1.807614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072179 0.000000 3 C 1.396197 2.138486 0.000000 4 H 2.138508 2.452082 1.072192 0.000000 5 C 3.100292 3.842741 2.775103 3.378720 0.000000 6 H 3.918525 4.770762 3.413512 4.032613 1.065056 7 C 2.774864 3.378271 3.100847 3.844637 1.370151 8 H 3.413768 4.033738 3.918120 4.771818 2.182846 9 C 1.370719 2.121180 2.382512 3.342067 2.950359 10 H 2.113648 2.431482 3.350001 4.216228 3.668357 11 C 2.382686 3.342039 1.370721 2.121093 2.231656 12 H 3.349959 4.215833 2.113557 2.431154 2.613215 13 C 2.503986 3.463921 2.906275 3.977569 3.145271 14 H 3.367467 4.259780 3.822036 4.887371 3.299447 15 H 2.947917 3.794919 3.440225 4.463481 4.201034 16 C 2.907692 3.979038 2.504801 3.464508 2.782886 17 H 3.821199 4.886189 3.367436 4.259936 2.765125 18 H 3.445660 4.469720 2.951356 3.797753 3.813664 19 C 2.847543 2.968659 3.364832 3.802918 2.309935 20 C 3.361971 3.797383 2.848032 2.969892 1.480996 21 O 3.407421 3.218468 4.228354 4.623124 3.475944 22 O 4.225273 4.616567 3.407691 3.218440 2.438610 23 O 3.098782 3.169583 3.101342 3.174851 2.298532 6 7 8 9 10 6 H 0.000000 7 C 2.183237 0.000000 8 H 2.650291 1.065084 0.000000 9 C 3.643020 2.230292 2.460097 0.000000 10 H 4.404142 2.612441 2.562172 1.074031 0.000000 11 C 2.460904 2.950248 3.640744 2.720178 3.783475 12 H 2.561168 3.668099 4.401470 3.783358 4.838179 13 C 3.399281 2.782972 2.719295 1.517975 2.217869 14 H 3.401260 2.768638 2.309124 2.152258 2.500327 15 H 4.434573 3.813944 3.695459 2.106037 2.584963 16 C 2.720590 3.142054 3.392913 2.559329 3.531140 17 H 2.307852 3.291379 3.388982 3.314621 4.190080 18 H 3.694784 4.198910 4.428821 3.254497 4.197741 19 C 3.317742 1.480745 2.220128 2.768919 2.882755 20 C 2.220013 2.309943 3.317898 3.729313 4.405570 21 O 4.453993 2.438019 2.822606 3.255984 2.971833 22 O 2.822778 3.476245 4.454447 4.774282 5.523695 23 O 3.284500 2.298356 3.284656 3.527362 3.927380 11 12 13 14 15 11 C 0.000000 12 H 1.074022 0.000000 13 C 2.558696 3.530808 0.000000 14 H 3.316838 4.193009 1.081671 0.000000 15 H 3.250596 4.194058 1.084982 1.739021 0.000000 16 C 1.517874 2.217662 1.560362 2.195221 2.168140 17 H 2.152565 2.501620 2.195205 2.338531 2.883070 18 H 2.105927 2.583354 2.168441 2.880879 2.258652 19 C 3.731554 4.408455 3.862670 4.017730 4.764869 20 C 2.772424 2.887513 4.302615 4.640415 5.281356 21 O 4.776000 5.526314 4.521041 4.609683 5.293682 22 O 3.260590 2.978682 5.240293 5.637649 6.177626 23 O 3.531166 3.932613 4.534812 4.878951 5.445912 16 17 18 19 20 16 C 0.000000 17 H 1.081669 0.000000 18 H 1.084973 1.738837 0.000000 19 C 4.300982 4.634149 5.281886 0.000000 20 C 3.864255 4.017272 4.767119 2.293793 0.000000 21 O 5.237512 5.629828 6.177500 1.191594 3.419836 22 O 4.524664 4.612719 5.297697 3.419944 1.191817 23 O 4.535391 4.876283 5.448516 1.394088 1.394067 21 22 23 21 O 0.000000 22 O 4.479693 0.000000 23 O 2.269296 2.269302 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816361 -0.695880 -1.434508 2 1 0 0.270355 -1.222313 -2.192343 3 6 0 0.818164 0.700315 -1.433046 4 1 0 0.274283 1.229765 -2.190326 5 6 0 -0.345940 0.685301 1.086049 6 1 0 0.057442 1.325798 1.835308 7 6 0 -0.344874 -0.684850 1.085666 8 1 0 0.060477 -1.324491 1.834635 9 6 0 1.252358 -1.359458 -0.317171 10 1 0 1.090441 -2.418458 -0.240728 11 6 0 1.255122 1.360717 -0.314201 12 1 0 1.094407 2.419716 -0.235352 13 6 0 2.378428 -0.781280 0.520638 14 1 0 2.344176 -1.173224 1.528220 15 1 0 3.307500 -1.128836 0.081075 16 6 0 2.378199 0.779075 0.525043 17 1 0 2.339995 1.165294 1.534689 18 1 0 3.308730 1.129793 0.091135 19 6 0 -1.455245 -1.147422 0.222120 20 6 0 -1.456575 1.146370 0.221611 21 8 0 -1.867268 -2.240641 -0.012409 22 8 0 -1.870483 2.239051 -0.013246 23 8 0 -2.002724 -0.000958 -0.351784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367024 0.8948612 0.6724612 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6651964808 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000532 -0.000067 -0.001249 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610367311 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025982 0.000094756 0.000016294 2 1 0.000003457 -0.000051212 0.000020615 3 6 0.000026950 0.000034589 0.000001020 4 1 -0.000003075 -0.000007122 -0.000000765 5 6 -0.000063989 -0.000008469 0.000173969 6 1 0.000006136 -0.000025479 -0.000021567 7 6 -0.000031437 -0.000012849 -0.000083646 8 1 0.000029116 0.000052162 0.000015714 9 6 -0.000015920 -0.000208124 -0.000100660 10 1 -0.000011004 0.000000912 -0.000028534 11 6 -0.000098269 0.000082531 -0.000122088 12 1 -0.000017239 -0.000067884 -0.000005104 13 6 0.000004997 0.000040729 0.000059378 14 1 -0.000026413 0.000010635 -0.000010106 15 1 0.000029812 0.000023763 0.000002525 16 6 0.000083981 0.000070877 0.000162369 17 1 -0.000020234 0.000049757 0.000035210 18 1 0.000037386 -0.000011912 -0.000003880 19 6 -0.000177351 -0.000128965 -0.000021578 20 6 -0.000126651 0.000037926 -0.000009654 21 8 0.000256336 0.000106341 0.000062732 22 8 0.000123333 -0.000082586 -0.000108553 23 8 0.000016059 -0.000000376 -0.000033690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256336 RMS 0.000074934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280836 RMS 0.000040870 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 26 27 31 33 34 38 39 41 42 43 45 46 47 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07213 0.00076 0.00410 0.01099 0.01172 Eigenvalues --- 0.01584 0.01639 0.01832 0.02023 0.02635 Eigenvalues --- 0.02715 0.03102 0.03531 0.03770 0.04009 Eigenvalues --- 0.04310 0.04651 0.04887 0.05045 0.05191 Eigenvalues --- 0.05624 0.05706 0.06025 0.06222 0.07067 Eigenvalues --- 0.07395 0.08122 0.08410 0.09249 0.10133 Eigenvalues --- 0.11691 0.12949 0.13315 0.13369 0.15591 Eigenvalues --- 0.16292 0.19245 0.21334 0.23381 0.25280 Eigenvalues --- 0.26656 0.28389 0.29476 0.30250 0.31503 Eigenvalues --- 0.34480 0.37823 0.38059 0.39788 0.39944 Eigenvalues --- 0.39951 0.40166 0.40512 0.40597 0.40725 Eigenvalues --- 0.41005 0.41645 0.42989 0.45976 0.59409 Eigenvalues --- 0.64147 0.75123 0.86186 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D23 D19 1 0.58763 0.56933 -0.14941 -0.13966 0.13181 R2 D10 D35 D7 D18 1 0.12464 0.10966 -0.10904 0.10575 0.10292 RFO step: Lambda0=4.324653621D-09 Lambda=-1.82369365D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180019 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02612 0.00001 0.00000 0.00002 0.00002 2.02614 R2 2.63843 0.00002 0.00000 0.00011 0.00011 2.63854 R3 2.59028 0.00006 0.00000 -0.00002 -0.00002 2.59027 R4 2.02615 0.00000 0.00000 0.00000 0.00000 2.02615 R5 2.59029 0.00001 0.00000 0.00001 0.00001 2.59030 R6 2.01266 0.00002 0.00000 0.00005 0.00005 2.01271 R7 2.58921 0.00002 0.00000 0.00002 0.00002 2.58923 R8 4.21722 -0.00007 0.00000 -0.00126 -0.00126 4.21596 R9 2.79868 -0.00014 0.00000 -0.00045 -0.00045 2.79822 R10 2.01272 0.00000 0.00000 -0.00001 -0.00001 2.01271 R11 4.21464 0.00002 0.00000 0.00163 0.00163 4.21627 R12 2.79820 0.00001 0.00000 0.00005 0.00005 2.79826 R13 2.02962 -0.00001 0.00000 -0.00002 -0.00002 2.02961 R14 2.86856 -0.00015 0.00000 -0.00058 -0.00058 2.86798 R15 2.02961 0.00001 0.00000 0.00000 0.00000 2.02961 R16 2.86837 -0.00013 0.00000 -0.00028 -0.00028 2.86809 R17 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R18 2.05032 -0.00001 0.00000 0.00000 0.00000 2.05032 R19 2.94866 -0.00005 0.00000 -0.00031 -0.00031 2.94835 R20 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R21 2.05030 0.00000 0.00000 0.00001 0.00001 2.05031 R22 2.25179 0.00028 0.00000 0.00020 0.00020 2.25198 R23 2.63444 0.00002 0.00000 -0.00012 -0.00012 2.63433 R24 2.25221 -0.00017 0.00000 -0.00009 -0.00009 2.25211 R25 2.63440 0.00004 0.00000 0.00007 0.00007 2.63447 A1 2.08563 -0.00001 0.00000 0.00001 0.00001 2.08564 A2 2.09491 0.00002 0.00000 -0.00001 -0.00001 2.09490 A3 2.07470 0.00000 0.00000 0.00024 0.00024 2.07493 A4 2.08565 0.00001 0.00000 0.00002 0.00002 2.08567 A5 2.07494 -0.00001 0.00000 -0.00005 -0.00005 2.07489 A6 2.09474 0.00000 0.00000 0.00015 0.00015 2.09490 A7 2.21589 -0.00003 0.00000 -0.00028 -0.00028 2.21562 A8 1.55847 0.00000 0.00000 0.00033 0.00033 1.55881 A9 2.10299 0.00000 0.00000 0.00007 0.00007 2.10306 A10 1.87750 0.00002 0.00000 0.00071 0.00070 1.87821 A11 1.88782 0.00003 0.00000 0.00012 0.00012 1.88794 A12 1.64844 -0.00002 0.00000 -0.00093 -0.00093 1.64751 A13 2.21512 0.00001 0.00000 0.00042 0.00042 2.21554 A14 1.87885 -0.00002 0.00000 -0.00060 -0.00060 1.87825 A15 1.88806 0.00001 0.00000 -0.00010 -0.00010 1.88797 A16 1.55890 0.00001 0.00000 -0.00006 -0.00006 1.55883 A17 2.10351 -0.00002 0.00000 -0.00041 -0.00041 2.10310 A18 1.64658 0.00001 0.00000 0.00090 0.00090 1.64748 A19 1.70974 0.00001 0.00000 -0.00061 -0.00061 1.70913 A20 2.07991 0.00001 0.00000 0.00008 0.00008 2.07998 A21 2.09609 0.00001 0.00000 0.00070 0.00070 2.09679 A22 1.71682 0.00000 0.00000 0.00029 0.00029 1.71711 A23 1.63974 -0.00003 0.00000 -0.00103 -0.00103 1.63871 A24 2.03545 -0.00001 0.00000 -0.00023 -0.00023 2.03522 A25 1.70887 0.00003 0.00000 0.00033 0.00033 1.70920 A26 2.07976 0.00002 0.00000 0.00022 0.00022 2.07999 A27 2.09735 -0.00004 0.00000 -0.00065 -0.00066 2.09669 A28 1.71631 0.00003 0.00000 0.00081 0.00081 1.71712 A29 1.63878 -0.00006 0.00000 -0.00001 -0.00001 1.63877 A30 2.03528 0.00002 0.00000 -0.00002 -0.00002 2.03526 A31 1.93116 0.00002 0.00000 0.00010 0.00010 1.93126 A32 1.86462 -0.00001 0.00000 0.00009 0.00009 1.86471 A33 1.96312 -0.00003 0.00000 -0.00015 -0.00016 1.96296 A34 1.86338 0.00000 0.00000 -0.00014 -0.00014 1.86324 A35 1.93876 0.00000 0.00000 -0.00008 -0.00008 1.93868 A36 1.89822 0.00002 0.00000 0.00020 0.00020 1.89842 A37 1.96248 0.00010 0.00000 0.00061 0.00060 1.96308 A38 1.93172 -0.00007 0.00000 -0.00055 -0.00055 1.93117 A39 1.86459 0.00000 0.00000 0.00006 0.00006 1.86466 A40 1.93874 0.00000 0.00000 -0.00005 -0.00005 1.93868 A41 1.89863 -0.00006 0.00000 -0.00022 -0.00022 1.89841 A42 1.86311 0.00003 0.00000 0.00014 0.00014 1.86325 A43 2.29251 0.00001 0.00000 -0.00004 -0.00004 2.29246 A44 1.85216 -0.00005 0.00000 -0.00001 -0.00001 1.85215 A45 2.13846 0.00004 0.00000 0.00006 0.00006 2.13853 A46 2.29280 -0.00009 0.00000 -0.00028 -0.00028 2.29252 A47 1.85214 0.00000 0.00000 0.00000 0.00000 1.85214 A48 2.13819 0.00009 0.00000 0.00028 0.00028 2.13848 A49 1.93226 0.00002 0.00000 0.00000 0.00000 1.93226 D1 -0.00101 0.00000 0.00000 0.00106 0.00106 0.00006 D2 2.88937 0.00002 0.00000 0.00167 0.00167 2.89104 D3 -2.89100 -0.00003 0.00000 0.00000 0.00000 -2.89100 D4 -0.00062 0.00000 0.00000 0.00060 0.00060 -0.00002 D5 -1.75742 -0.00004 0.00000 -0.00134 -0.00134 -1.75876 D6 0.06226 -0.00003 0.00000 -0.00136 -0.00136 0.06091 D7 2.79280 0.00000 0.00000 0.00008 0.00008 2.79289 D8 1.13121 -0.00001 0.00000 -0.00027 -0.00027 1.13094 D9 2.95089 0.00000 0.00000 -0.00028 -0.00028 2.95061 D10 -0.60176 0.00002 0.00000 0.00116 0.00116 -0.60060 D11 -1.13079 0.00001 0.00000 -0.00026 -0.00026 -1.13104 D12 -2.94929 -0.00005 0.00000 -0.00148 -0.00148 -2.95076 D13 0.60081 -0.00005 0.00000 -0.00022 -0.00022 0.60059 D14 1.75826 0.00003 0.00000 0.00033 0.00033 1.75859 D15 -0.06024 -0.00003 0.00000 -0.00089 -0.00089 -0.06113 D16 -2.79333 -0.00002 0.00000 0.00037 0.00037 -2.79297 D17 -0.00097 0.00002 0.00000 0.00098 0.00098 0.00001 D18 -1.79710 0.00002 0.00000 0.00136 0.00136 -1.79574 D19 2.72606 0.00001 0.00000 0.00063 0.00063 2.72668 D20 1.79383 0.00002 0.00000 0.00188 0.00188 1.79572 D21 -0.00229 0.00002 0.00000 0.00227 0.00227 -0.00003 D22 -1.76233 0.00001 0.00000 0.00154 0.00154 -1.76079 D23 -2.72787 0.00002 0.00000 0.00116 0.00116 -2.72670 D24 1.75919 0.00002 0.00000 0.00155 0.00155 1.76074 D25 -0.00084 0.00001 0.00000 0.00082 0.00082 -0.00003 D26 -3.05151 -0.00003 0.00000 -0.00198 -0.00198 -3.05349 D27 -0.93669 0.00000 0.00000 -0.00146 -0.00146 -0.93816 D28 1.11635 0.00002 0.00000 -0.00136 -0.00136 1.11499 D29 0.98337 -0.00001 0.00000 -0.00199 -0.00199 0.98139 D30 3.09819 0.00003 0.00000 -0.00147 -0.00147 3.09672 D31 -1.13196 0.00004 0.00000 -0.00137 -0.00137 -1.13333 D32 -0.94780 -0.00004 0.00000 -0.00191 -0.00191 -0.94972 D33 1.16701 0.00000 0.00000 -0.00139 -0.00139 1.16561 D34 -3.06313 0.00001 0.00000 -0.00130 -0.00130 -3.06443 D35 0.30654 0.00001 0.00000 -0.00008 -0.00008 0.30646 D36 -2.84546 0.00000 0.00000 -0.00038 -0.00038 -2.84584 D37 3.06523 0.00000 0.00000 -0.00035 -0.00035 3.06488 D38 -0.08677 0.00000 0.00000 -0.00066 -0.00066 -0.08742 D39 -1.29573 0.00002 0.00000 0.00008 0.00008 -1.29566 D40 1.83546 0.00002 0.00000 -0.00023 -0.00023 1.83523 D41 -0.97944 -0.00001 0.00000 -0.00187 -0.00187 -0.98131 D42 -3.09475 -0.00002 0.00000 -0.00186 -0.00186 -3.09662 D43 1.13494 0.00000 0.00000 -0.00147 -0.00147 1.13348 D44 3.05578 -0.00002 0.00000 -0.00216 -0.00216 3.05363 D45 0.94047 -0.00003 0.00000 -0.00215 -0.00215 0.93832 D46 -1.11302 -0.00001 0.00000 -0.00175 -0.00175 -1.11477 D47 0.95158 0.00000 0.00000 -0.00176 -0.00176 0.94982 D48 -1.16373 -0.00001 0.00000 -0.00176 -0.00176 -1.16549 D49 3.06597 0.00001 0.00000 -0.00136 -0.00136 3.06461 D50 -3.06498 0.00001 0.00000 0.00018 0.00018 -3.06479 D51 0.08815 -0.00001 0.00000 -0.00068 -0.00068 0.08747 D52 -0.30653 0.00002 0.00000 0.00009 0.00009 -0.30644 D53 2.84660 -0.00001 0.00000 -0.00077 -0.00077 2.84583 D54 1.29519 0.00003 0.00000 0.00051 0.00051 1.29570 D55 -1.83487 0.00001 0.00000 -0.00035 -0.00035 -1.83522 D56 2.74842 -0.00003 0.00000 -0.00386 -0.00386 2.74457 D57 -1.51277 -0.00003 0.00000 -0.00392 -0.00392 -1.51669 D58 0.56877 -0.00003 0.00000 -0.00371 -0.00371 0.56506 D59 0.97577 -0.00002 0.00000 -0.00265 -0.00264 0.97313 D60 2.99777 -0.00002 0.00000 -0.00271 -0.00271 2.99506 D61 -1.20388 -0.00002 0.00000 -0.00250 -0.00249 -1.20638 D62 -0.79410 -0.00001 0.00000 -0.00239 -0.00239 -0.79649 D63 1.22789 0.00000 0.00000 -0.00246 -0.00246 1.22543 D64 -2.97376 0.00000 0.00000 -0.00224 -0.00224 -2.97600 D65 -0.56265 0.00001 0.00000 -0.00248 -0.00248 -0.56513 D66 -2.74222 0.00000 0.00000 -0.00244 -0.00244 -2.74466 D67 1.51902 0.00000 0.00000 -0.00236 -0.00236 1.51666 D68 1.20864 0.00001 0.00000 -0.00222 -0.00222 1.20642 D69 -0.97094 -0.00001 0.00000 -0.00218 -0.00218 -0.97311 D70 -2.99289 -0.00001 0.00000 -0.00210 -0.00210 -2.99498 D71 2.97740 0.00002 0.00000 -0.00131 -0.00131 2.97608 D72 0.79782 0.00000 0.00000 -0.00127 -0.00127 0.79655 D73 -1.22413 0.00000 0.00000 -0.00119 -0.00119 -1.22532 D74 -0.00404 0.00002 0.00000 0.00409 0.00409 0.00005 D75 2.17168 -0.00001 0.00000 0.00378 0.00378 2.17545 D76 -2.06573 -0.00001 0.00000 0.00379 0.00379 -2.06194 D77 -2.17952 0.00001 0.00000 0.00414 0.00414 -2.17538 D78 -0.00380 -0.00001 0.00000 0.00383 0.00383 0.00002 D79 2.04198 -0.00001 0.00000 0.00384 0.00384 2.04581 D80 2.05780 0.00000 0.00000 0.00424 0.00424 2.06204 D81 -2.04967 -0.00002 0.00000 0.00393 0.00393 -2.04575 D82 -0.00389 -0.00002 0.00000 0.00394 0.00394 0.00004 D83 -0.14676 0.00001 0.00000 0.00026 0.00026 -0.14650 D84 3.00510 -0.00001 0.00000 -0.00050 -0.00050 3.00460 D85 0.14626 0.00000 0.00000 0.00022 0.00022 0.14648 D86 -3.00459 0.00000 0.00000 -0.00005 -0.00005 -3.00464 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.007662 0.001800 NO RMS Displacement 0.001800 0.001200 NO Predicted change in Energy=-9.096377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821477 0.780675 1.653795 2 1 0 -1.303749 0.979166 2.571481 3 6 0 -3.217460 0.755105 1.643624 4 1 0 -3.755449 0.934306 2.553595 5 6 0 -3.229443 2.842186 -0.185026 6 1 0 -3.862144 2.766098 -1.038429 7 6 0 -1.859549 2.867320 -0.175073 8 1 0 -1.212223 2.814719 -1.019225 9 6 0 -1.151774 0.848886 0.459772 10 1 0 -0.096131 1.046711 0.462141 11 6 0 -3.871708 0.799085 0.439916 12 1 0 -4.933833 0.957974 0.426817 13 6 0 -1.710230 0.153065 -0.767941 14 1 0 -1.322834 0.604234 -1.671485 15 1 0 -1.342482 -0.867444 -0.745385 16 6 0 -3.270126 0.124472 -0.779301 17 1 0 -3.660610 0.561360 -1.688517 18 1 0 -3.600513 -0.908831 -0.761784 19 6 0 -1.418989 3.538536 1.069141 20 6 0 -3.712311 3.496424 1.052491 21 8 0 -0.334126 3.840434 1.459104 22 8 0 -4.813100 3.758200 1.426718 23 8 0 -2.575908 3.783551 1.807257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072189 0.000000 3 C 1.396254 2.138553 0.000000 4 H 2.138571 2.452175 1.072190 0.000000 5 C 3.100557 3.844147 2.774890 3.378865 0.000000 6 H 3.918456 4.771788 3.413667 4.033545 1.065081 7 C 2.774940 3.378993 3.100489 3.844035 1.370161 8 H 3.413731 4.033708 3.918386 4.771687 2.183076 9 C 1.370711 2.121176 2.382721 3.342232 2.950545 10 H 2.113678 2.431506 3.350168 4.216328 3.668814 11 C 2.382706 3.342217 1.370726 2.121188 2.230990 12 H 3.350175 4.216343 2.113697 2.431529 2.613341 13 C 2.504212 3.464017 2.906861 3.978173 3.143114 14 H 3.367086 4.259543 3.821298 4.886498 3.294412 15 H 2.949881 3.796455 3.443191 4.466763 4.199521 16 C 2.906741 3.978050 2.504204 3.464038 2.782227 17 H 3.821198 4.886403 3.367058 4.259530 2.765603 18 H 3.443025 4.466577 2.949813 3.796432 3.813197 19 C 2.847738 2.969963 3.363334 3.800613 2.309887 20 C 3.363348 3.800669 2.847656 2.969785 1.480756 21 O 3.407675 3.219380 4.226928 4.620492 3.475992 22 O 4.226940 4.620504 3.407594 3.219139 2.438189 23 O 3.099996 3.172854 3.099976 3.172780 2.298362 6 7 8 9 10 6 H 0.000000 7 C 2.183122 0.000000 8 H 2.650437 1.065078 0.000000 9 C 3.642309 2.231154 2.460810 0.000000 10 H 4.403505 2.613484 2.562413 1.074021 0.000000 11 C 2.460637 2.950355 3.642079 2.720463 3.783754 12 H 2.562182 3.668665 4.403286 3.783776 4.838645 13 C 3.395856 2.782260 2.719478 1.517669 2.217436 14 H 3.394483 2.765660 2.307363 2.152062 2.500589 15 H 4.431388 3.813276 3.694628 2.105840 2.583699 16 C 2.719526 3.142935 3.395580 2.558807 3.530715 17 H 2.307402 3.294205 3.394139 3.315429 4.191229 18 H 3.694603 4.199346 4.431143 3.252398 4.195572 19 C 3.317758 1.480773 2.219895 2.770731 2.885757 20 C 2.219859 2.309851 3.317705 3.730566 4.407535 21 O 4.454075 2.438113 2.822279 3.258308 2.975814 22 O 2.822327 3.476042 4.454111 4.775395 5.525611 23 O 3.284440 2.298321 3.284398 3.529324 3.930512 11 12 13 14 15 11 C 0.000000 12 H 1.074024 0.000000 13 C 2.558954 3.530856 0.000000 14 H 3.315530 4.191339 1.081675 0.000000 15 H 3.252574 4.195713 1.084982 1.738931 0.000000 16 C 1.517726 2.217514 1.560200 2.195020 2.168146 17 H 2.152046 2.500608 2.195027 2.338231 2.881786 18 H 2.105851 2.583695 2.168140 2.881795 2.258469 19 C 3.730462 4.407494 3.862785 4.016268 4.765607 20 C 2.770612 2.885709 4.301203 4.636207 5.281267 21 O 4.775253 5.525532 4.522177 4.609894 5.295344 22 O 3.258275 2.975843 5.238447 5.632790 6.177361 23 O 3.529272 3.930561 4.534476 4.876464 5.446932 16 17 18 19 20 16 C 0.000000 17 H 1.081676 0.000000 18 H 1.084978 1.738939 0.000000 19 C 4.301079 4.636067 5.281137 0.000000 20 C 3.862777 4.016267 4.765539 2.293768 0.000000 21 O 5.238218 5.632525 6.177147 1.191697 3.419914 22 O 4.522307 4.610066 5.295383 3.419956 1.191767 23 O 4.534433 4.876426 5.446856 1.394026 1.394104 21 22 23 21 O 0.000000 22 O 4.479846 0.000000 23 O 2.269368 2.269468 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817445 -0.697999 -1.433852 2 1 0 0.273181 -1.225967 -2.191886 3 6 0 0.817295 0.698254 -1.433780 4 1 0 0.272883 1.226208 -2.191720 5 6 0 -0.345454 0.685080 1.085714 6 1 0 0.058593 1.325274 1.834910 7 6 0 -0.345333 -0.685081 1.085686 8 1 0 0.058846 -1.325163 1.834903 9 6 0 1.254018 -1.360134 -0.315894 10 1 0 1.093274 -2.419233 -0.238483 11 6 0 1.253722 1.360329 -0.315712 12 1 0 1.092898 2.419412 -0.238216 13 6 0 2.377799 -0.780022 0.523097 14 1 0 2.340870 -1.169079 1.531705 15 1 0 3.307985 -1.129051 0.087071 16 6 0 2.377647 0.780178 0.523163 17 1 0 2.340666 1.169152 1.531802 18 1 0 3.307745 1.129418 0.087127 19 6 0 -1.455686 -1.146986 0.221713 20 6 0 -1.455862 1.146782 0.221733 21 8 0 -1.868542 -2.240041 -0.012646 22 8 0 -1.868949 2.239805 -0.012721 23 8 0 -2.002571 -0.000186 -0.351937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366143 0.8950089 0.6725354 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6874195534 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000297 0.000046 0.000050 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610368208 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030421 0.000010767 0.000016197 2 1 -0.000000065 0.000000988 -0.000000258 3 6 0.000018845 0.000015219 0.000003088 4 1 0.000002991 -0.000004700 0.000000923 5 6 0.000023010 0.000010522 0.000004609 6 1 0.000004048 -0.000004213 -0.000000485 7 6 -0.000020436 0.000017619 -0.000011429 8 1 0.000004008 -0.000006608 0.000002538 9 6 0.000008847 -0.000009814 -0.000007328 10 1 0.000002149 -0.000002589 0.000002723 11 6 0.000023655 -0.000039592 -0.000002379 12 1 0.000001534 -0.000001554 -0.000003414 13 6 -0.000020227 -0.000002544 -0.000002717 14 1 -0.000003222 0.000001189 0.000000794 15 1 0.000002244 0.000002156 -0.000001016 16 6 -0.000017099 0.000002949 -0.000004702 17 1 0.000006886 -0.000003963 -0.000004487 18 1 -0.000004091 0.000000778 -0.000003390 19 6 -0.000012380 -0.000024322 -0.000054764 20 6 -0.000078577 0.000020737 0.000030005 21 8 0.000073953 0.000021260 0.000028111 22 8 0.000057880 -0.000012574 -0.000023025 23 8 -0.000043531 0.000008290 0.000030408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078577 RMS 0.000021440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081907 RMS 0.000010633 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 26 27 31 33 34 38 39 41 42 43 45 46 47 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06847 0.00048 0.00496 0.01100 0.01163 Eigenvalues --- 0.01573 0.01643 0.01843 0.02020 0.02624 Eigenvalues --- 0.02745 0.03091 0.03512 0.03771 0.03989 Eigenvalues --- 0.04319 0.04653 0.04898 0.05042 0.05190 Eigenvalues --- 0.05606 0.05734 0.06034 0.06224 0.07068 Eigenvalues --- 0.07313 0.08119 0.08355 0.09242 0.10156 Eigenvalues --- 0.11693 0.12906 0.13325 0.13377 0.15588 Eigenvalues --- 0.16339 0.19238 0.21363 0.23394 0.25266 Eigenvalues --- 0.26661 0.28382 0.29587 0.30366 0.31514 Eigenvalues --- 0.34606 0.37824 0.38065 0.39789 0.39948 Eigenvalues --- 0.39952 0.40167 0.40512 0.40598 0.40726 Eigenvalues --- 0.41006 0.41682 0.42991 0.45980 0.59404 Eigenvalues --- 0.64210 0.75225 0.86190 Eigenvectors required to have negative eigenvalues: R8 R11 R7 D23 D19 1 0.58095 0.56772 -0.14792 -0.14608 0.13553 R2 D35 D52 D7 D10 1 0.12577 -0.12210 0.10910 0.10833 0.10720 RFO step: Lambda0=9.869195447D-09 Lambda=-5.39421388D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040255 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R2 2.63854 -0.00002 0.00000 -0.00015 -0.00015 2.63839 R3 2.59027 0.00001 0.00000 0.00011 0.00011 2.59038 R4 2.02615 0.00000 0.00000 0.00000 0.00000 2.02614 R5 2.59030 0.00001 0.00000 0.00005 0.00005 2.59035 R6 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R7 2.58923 -0.00001 0.00000 0.00004 0.00004 2.58927 R8 4.21596 0.00002 0.00000 0.00005 0.00005 4.21601 R9 2.79822 0.00002 0.00000 -0.00001 -0.00001 2.79822 R10 2.01271 0.00000 0.00000 0.00001 0.00001 2.01271 R11 4.21627 0.00001 0.00000 -0.00065 -0.00065 4.21562 R12 2.79826 0.00001 0.00000 0.00002 0.00002 2.79828 R13 2.02961 0.00000 0.00000 0.00001 0.00001 2.02962 R14 2.86798 0.00001 0.00000 0.00014 0.00014 2.86812 R15 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R16 2.86809 -0.00001 0.00000 -0.00004 -0.00004 2.86804 R17 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R18 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05031 R19 2.94835 -0.00001 0.00000 -0.00001 -0.00001 2.94834 R20 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R21 2.05031 0.00000 0.00000 0.00000 0.00000 2.05032 R22 2.25198 0.00008 0.00000 0.00011 0.00011 2.25209 R23 2.63433 0.00006 0.00000 0.00008 0.00008 2.63440 R24 2.25211 -0.00006 0.00000 -0.00009 -0.00009 2.25202 R25 2.63447 0.00000 0.00000 0.00006 0.00006 2.63453 A1 2.08564 0.00000 0.00000 0.00007 0.00007 2.08571 A2 2.09490 0.00000 0.00000 -0.00004 -0.00004 2.09486 A3 2.07493 0.00000 0.00000 -0.00004 -0.00004 2.07489 A4 2.08567 0.00000 0.00000 0.00002 0.00002 2.08569 A5 2.07489 0.00000 0.00000 -0.00004 -0.00004 2.07486 A6 2.09490 0.00000 0.00000 0.00004 0.00004 2.09494 A7 2.21562 0.00000 0.00000 -0.00008 -0.00008 2.21553 A8 1.55881 0.00000 0.00000 0.00011 0.00011 1.55891 A9 2.10306 0.00000 0.00000 0.00004 0.00004 2.10310 A10 1.87821 0.00000 0.00000 -0.00001 -0.00001 1.87820 A11 1.88794 0.00001 0.00000 0.00004 0.00004 1.88799 A12 1.64751 0.00000 0.00000 -0.00010 -0.00010 1.64741 A13 2.21554 0.00000 0.00000 -0.00006 -0.00006 2.21548 A14 1.87825 -0.00001 0.00000 -0.00002 -0.00002 1.87823 A15 1.88797 0.00001 0.00000 -0.00002 -0.00002 1.88795 A16 1.55883 0.00000 0.00000 -0.00010 -0.00010 1.55873 A17 2.10310 0.00000 0.00000 0.00000 0.00000 2.10310 A18 1.64748 0.00000 0.00000 0.00036 0.00036 1.64785 A19 1.70913 0.00000 0.00000 0.00002 0.00002 1.70914 A20 2.07998 0.00000 0.00000 -0.00006 -0.00006 2.07992 A21 2.09679 0.00000 0.00000 0.00002 0.00002 2.09681 A22 1.71711 0.00000 0.00000 0.00012 0.00012 1.71723 A23 1.63871 0.00000 0.00000 0.00008 0.00008 1.63879 A24 2.03522 0.00000 0.00000 -0.00004 -0.00004 2.03518 A25 1.70920 -0.00001 0.00000 0.00000 0.00000 1.70920 A26 2.07999 0.00000 0.00000 -0.00006 -0.00006 2.07992 A27 2.09669 0.00001 0.00000 0.00007 0.00007 2.09676 A28 1.71712 0.00000 0.00000 -0.00009 -0.00009 1.71703 A29 1.63877 0.00001 0.00000 0.00012 0.00012 1.63889 A30 2.03526 -0.00001 0.00000 -0.00002 -0.00002 2.03524 A31 1.93126 0.00000 0.00000 -0.00010 -0.00010 1.93117 A32 1.86471 0.00000 0.00000 0.00003 0.00003 1.86474 A33 1.96296 0.00001 0.00000 0.00005 0.00005 1.96302 A34 1.86324 0.00000 0.00000 -0.00002 -0.00002 1.86322 A35 1.93868 0.00000 0.00000 -0.00002 -0.00002 1.93866 A36 1.89842 0.00000 0.00000 0.00005 0.00005 1.89847 A37 1.96308 -0.00001 0.00000 -0.00016 -0.00016 1.96292 A38 1.93117 0.00001 0.00000 0.00017 0.00017 1.93134 A39 1.86466 0.00000 0.00000 0.00001 0.00001 1.86466 A40 1.93868 0.00000 0.00000 -0.00008 -0.00008 1.93861 A41 1.89841 0.00000 0.00000 0.00008 0.00008 1.89849 A42 1.86325 0.00000 0.00000 -0.00001 -0.00001 1.86324 A43 2.29246 0.00001 0.00000 0.00001 0.00001 2.29248 A44 1.85215 -0.00001 0.00000 -0.00001 -0.00001 1.85214 A45 2.13853 0.00000 0.00000 -0.00001 -0.00001 2.13852 A46 2.29252 0.00000 0.00000 0.00004 0.00004 2.29256 A47 1.85214 0.00000 0.00000 -0.00003 -0.00003 1.85211 A48 2.13848 0.00000 0.00000 -0.00001 -0.00001 2.13847 A49 1.93226 0.00000 0.00000 0.00000 0.00000 1.93225 D1 0.00006 0.00000 0.00000 0.00003 0.00003 0.00008 D2 2.89104 0.00000 0.00000 0.00014 0.00014 2.89119 D3 -2.89100 0.00000 0.00000 0.00009 0.00009 -2.89091 D4 -0.00002 0.00000 0.00000 0.00021 0.00021 0.00019 D5 -1.75876 0.00001 0.00000 0.00012 0.00012 -1.75864 D6 0.06091 0.00000 0.00000 0.00026 0.00026 0.06116 D7 2.79289 0.00000 0.00000 0.00002 0.00002 2.79290 D8 1.13094 0.00001 0.00000 0.00007 0.00007 1.13101 D9 2.95061 0.00000 0.00000 0.00021 0.00021 2.95081 D10 -0.60060 0.00001 0.00000 -0.00003 -0.00003 -0.60063 D11 -1.13104 -0.00001 0.00000 0.00002 0.00002 -1.13102 D12 -2.95076 0.00000 0.00000 0.00014 0.00014 -2.95062 D13 0.60059 0.00000 0.00000 0.00018 0.00018 0.60077 D14 1.75859 0.00000 0.00000 0.00014 0.00014 1.75873 D15 -0.06113 0.00000 0.00000 0.00026 0.00026 -0.06088 D16 -2.79297 0.00000 0.00000 0.00029 0.00029 -2.79267 D17 0.00001 0.00000 0.00000 0.00025 0.00025 0.00026 D18 -1.79574 0.00000 0.00000 0.00043 0.00043 -1.79530 D19 2.72668 0.00000 0.00000 0.00004 0.00004 2.72672 D20 1.79572 -0.00001 0.00000 0.00035 0.00035 1.79606 D21 -0.00003 0.00000 0.00000 0.00053 0.00053 0.00050 D22 -1.76079 -0.00001 0.00000 0.00014 0.00014 -1.76065 D23 -2.72670 0.00000 0.00000 0.00025 0.00025 -2.72645 D24 1.76074 0.00000 0.00000 0.00043 0.00043 1.76117 D25 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D26 -3.05349 0.00000 0.00000 -0.00048 -0.00048 -3.05397 D27 -0.93816 0.00000 0.00000 -0.00056 -0.00056 -0.93872 D28 1.11499 -0.00001 0.00000 -0.00057 -0.00057 1.11441 D29 0.98139 0.00001 0.00000 -0.00043 -0.00043 0.98096 D30 3.09672 0.00001 0.00000 -0.00051 -0.00051 3.09620 D31 -1.13333 0.00000 0.00000 -0.00052 -0.00052 -1.13385 D32 -0.94972 0.00000 0.00000 -0.00043 -0.00043 -0.95015 D33 1.16561 -0.00001 0.00000 -0.00052 -0.00052 1.16509 D34 -3.06443 -0.00002 0.00000 -0.00053 -0.00053 -3.06496 D35 0.30646 0.00000 0.00000 -0.00007 -0.00007 0.30639 D36 -2.84584 0.00000 0.00000 -0.00007 -0.00007 -2.84591 D37 3.06488 0.00000 0.00000 -0.00011 -0.00011 3.06477 D38 -0.08742 0.00000 0.00000 -0.00010 -0.00010 -0.08752 D39 -1.29566 0.00000 0.00000 -0.00014 -0.00014 -1.29580 D40 1.83523 0.00000 0.00000 -0.00014 -0.00014 1.83509 D41 -0.98131 0.00000 0.00000 -0.00052 -0.00052 -0.98183 D42 -3.09662 0.00000 0.00000 -0.00049 -0.00049 -3.09711 D43 1.13348 0.00000 0.00000 -0.00048 -0.00048 1.13300 D44 3.05363 0.00000 0.00000 -0.00041 -0.00041 3.05322 D45 0.93832 0.00000 0.00000 -0.00038 -0.00038 0.93794 D46 -1.11477 0.00000 0.00000 -0.00037 -0.00037 -1.11514 D47 0.94982 0.00000 0.00000 -0.00041 -0.00041 0.94941 D48 -1.16549 0.00000 0.00000 -0.00038 -0.00038 -1.16587 D49 3.06461 0.00000 0.00000 -0.00037 -0.00037 3.06424 D50 -3.06479 0.00000 0.00000 -0.00002 -0.00002 -3.06481 D51 0.08747 0.00000 0.00000 0.00004 0.00004 0.08751 D52 -0.30644 0.00000 0.00000 -0.00023 -0.00023 -0.30667 D53 2.84583 0.00000 0.00000 -0.00018 -0.00018 2.84565 D54 1.29570 0.00000 0.00000 -0.00013 -0.00013 1.29557 D55 -1.83522 0.00000 0.00000 -0.00008 -0.00008 -1.83530 D56 2.74457 0.00000 0.00000 -0.00046 -0.00046 2.74411 D57 -1.51669 0.00000 0.00000 -0.00052 -0.00052 -1.51721 D58 0.56506 0.00000 0.00000 -0.00040 -0.00040 0.56466 D59 0.97313 0.00000 0.00000 -0.00053 -0.00053 0.97260 D60 2.99506 0.00000 0.00000 -0.00058 -0.00058 2.99447 D61 -1.20638 0.00000 0.00000 -0.00047 -0.00047 -1.20684 D62 -0.79649 0.00000 0.00000 -0.00070 -0.00070 -0.79719 D63 1.22543 0.00000 0.00000 -0.00075 -0.00075 1.22468 D64 -2.97600 0.00000 0.00000 -0.00064 -0.00064 -2.97664 D65 -0.56513 0.00000 0.00000 -0.00059 -0.00059 -0.56572 D66 -2.74466 0.00000 0.00000 -0.00051 -0.00051 -2.74516 D67 1.51666 0.00000 0.00000 -0.00058 -0.00058 1.51608 D68 1.20642 0.00000 0.00000 -0.00051 -0.00051 1.20591 D69 -0.97311 0.00000 0.00000 -0.00042 -0.00042 -0.97353 D70 -2.99498 0.00000 0.00000 -0.00050 -0.00050 -2.99548 D71 2.97608 0.00000 0.00000 -0.00055 -0.00055 2.97553 D72 0.79655 0.00000 0.00000 -0.00046 -0.00046 0.79609 D73 -1.22532 0.00000 0.00000 -0.00054 -0.00054 -1.22586 D74 0.00005 0.00000 0.00000 0.00064 0.00064 0.00069 D75 2.17545 0.00000 0.00000 0.00068 0.00068 2.17614 D76 -2.06194 0.00000 0.00000 0.00067 0.00067 -2.06127 D77 -2.17538 0.00000 0.00000 0.00074 0.00074 -2.17464 D78 0.00002 0.00000 0.00000 0.00078 0.00078 0.00081 D79 2.04581 0.00000 0.00000 0.00077 0.00077 2.04658 D80 2.06204 0.00000 0.00000 0.00074 0.00074 2.06278 D81 -2.04575 0.00000 0.00000 0.00079 0.00079 -2.04496 D82 0.00004 0.00000 0.00000 0.00078 0.00078 0.00082 D83 -0.14650 0.00000 0.00000 -0.00010 -0.00010 -0.14660 D84 3.00460 0.00000 0.00000 -0.00005 -0.00005 3.00454 D85 0.14648 0.00000 0.00000 0.00012 0.00012 0.14661 D86 -3.00464 0.00000 0.00000 0.00013 0.00013 -3.00451 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001549 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-2.203661D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3707 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0722 -DE/DX = 0.0 ! ! R5 R(3,11) 1.3707 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0651 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3702 -DE/DX = 0.0 ! ! R8 R(5,11) 2.231 -DE/DX = 0.0 ! ! R9 R(5,20) 1.4808 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0651 -DE/DX = 0.0 ! ! R11 R(7,9) 2.2312 -DE/DX = 0.0 ! ! R12 R(7,19) 1.4808 -DE/DX = 0.0 ! ! R13 R(9,10) 1.074 -DE/DX = 0.0 ! ! R14 R(9,13) 1.5177 -DE/DX = 0.0 ! ! R15 R(11,12) 1.074 -DE/DX = 0.0 ! ! R16 R(11,16) 1.5177 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0817 -DE/DX = 0.0 ! ! R18 R(13,15) 1.085 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5602 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0817 -DE/DX = 0.0 ! ! R21 R(16,18) 1.085 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1917 -DE/DX = 0.0001 ! ! R23 R(19,23) 1.394 -DE/DX = 0.0001 ! ! R24 R(20,22) 1.1918 -DE/DX = -0.0001 ! ! R25 R(20,23) 1.3941 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.4986 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.029 -DE/DX = 0.0 ! ! A3 A(3,1,9) 118.8849 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.5001 -DE/DX = 0.0 ! ! A5 A(1,3,11) 118.8827 -DE/DX = 0.0 ! ! A6 A(4,3,11) 120.0288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 126.9456 -DE/DX = 0.0 ! ! A8 A(6,5,11) 89.313 -DE/DX = 0.0 ! ! A9 A(6,5,20) 120.4965 -DE/DX = 0.0 ! ! A10 A(7,5,11) 107.6133 -DE/DX = 0.0 ! ! A11 A(7,5,20) 108.1711 -DE/DX = 0.0 ! ! A12 A(11,5,20) 94.3952 -DE/DX = 0.0 ! ! A13 A(5,7,8) 126.9409 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.6159 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.1726 -DE/DX = 0.0 ! ! A16 A(8,7,9) 89.3146 -DE/DX = 0.0 ! ! A17 A(8,7,19) 120.4987 -DE/DX = 0.0 ! ! A18 A(9,7,19) 94.3937 -DE/DX = 0.0 ! ! A19 A(1,9,7) 97.9257 -DE/DX = 0.0 ! ! A20 A(1,9,10) 119.1741 -DE/DX = 0.0 ! ! A21 A(1,9,13) 120.1372 -DE/DX = 0.0 ! ! A22 A(7,9,10) 98.3832 -DE/DX = 0.0 ! ! A23 A(7,9,13) 93.8914 -DE/DX = 0.0 ! ! A24 A(10,9,13) 116.6094 -DE/DX = 0.0 ! ! A25 A(3,11,5) 97.93 -DE/DX = 0.0 ! ! A26 A(3,11,12) 119.1744 -DE/DX = 0.0 ! ! A27 A(3,11,16) 120.1316 -DE/DX = 0.0 ! ! A28 A(5,11,12) 98.3835 -DE/DX = 0.0 ! ! A29 A(5,11,16) 93.8947 -DE/DX = 0.0 ! ! A30 A(12,11,16) 116.6115 -DE/DX = 0.0 ! ! A31 A(9,13,14) 110.6531 -DE/DX = 0.0 ! ! A32 A(9,13,15) 106.8398 -DE/DX = 0.0 ! ! A33 A(9,13,16) 112.4694 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.7557 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.0779 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.7713 -DE/DX = 0.0 ! ! A37 A(11,16,13) 112.4761 -DE/DX = 0.0 ! ! A38 A(11,16,17) 110.6477 -DE/DX = 0.0 ! ! A39 A(11,16,18) 106.8371 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.0785 -DE/DX = 0.0 ! ! A41 A(13,16,18) 108.771 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.7565 -DE/DX = 0.0 ! ! A43 A(7,19,21) 131.3485 -DE/DX = 0.0 ! ! A44 A(7,19,23) 106.1202 -DE/DX = 0.0 ! ! A45 A(21,19,23) 122.5286 -DE/DX = 0.0 ! ! A46 A(5,20,22) 131.3517 -DE/DX = 0.0 ! ! A47 A(5,20,23) 106.1198 -DE/DX = 0.0 ! ! A48 A(22,20,23) 122.5257 -DE/DX = 0.0 ! ! A49 A(19,23,20) 110.7101 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0032 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) 165.6445 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -165.6422 -DE/DX = 0.0 ! ! D4 D(9,1,3,11) -0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,9,7) -100.7695 -DE/DX = 0.0 ! ! D6 D(2,1,9,10) 3.4898 -DE/DX = 0.0 ! ! D7 D(2,1,9,13) 160.0206 -DE/DX = 0.0 ! ! D8 D(3,1,9,7) 64.7981 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) 169.0573 -DE/DX = 0.0 ! ! D10 D(3,1,9,13) -34.4119 -DE/DX = 0.0 ! ! D11 D(1,3,11,5) -64.804 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) -169.0663 -DE/DX = 0.0 ! ! D13 D(1,3,11,16) 34.4112 -DE/DX = 0.0 ! ! D14 D(4,3,11,5) 100.7597 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) -3.5027 -DE/DX = 0.0 ! ! D16 D(4,3,11,16) -160.0252 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.0004 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -102.8882 -DE/DX = 0.0 ! ! D19 D(6,5,7,19) 156.2275 -DE/DX = 0.0 ! ! D20 D(11,5,7,8) 102.8869 -DE/DX = 0.0 ! ! D21 D(11,5,7,9) -0.0016 -DE/DX = 0.0 ! ! D22 D(11,5,7,19) -100.8859 -DE/DX = 0.0 ! ! D23 D(20,5,7,8) -156.2286 -DE/DX = 0.0 ! ! D24 D(20,5,7,9) 100.8828 -DE/DX = 0.0 ! ! D25 D(20,5,7,19) -0.0015 -DE/DX = 0.0 ! ! D26 D(6,5,11,3) -174.952 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) -53.7524 -DE/DX = 0.0 ! ! D28 D(6,5,11,16) 63.8839 -DE/DX = 0.0 ! ! D29 D(7,5,11,3) 56.2293 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 177.4289 -DE/DX = 0.0 ! ! D31 D(7,5,11,16) -64.9347 -DE/DX = 0.0 ! ! D32 D(20,5,11,3) -54.4148 -DE/DX = 0.0 ! ! D33 D(20,5,11,12) 66.7848 -DE/DX = 0.0 ! ! D34 D(20,5,11,16) -175.5788 -DE/DX = 0.0 ! ! D35 D(6,5,20,22) 17.5588 -DE/DX = 0.0 ! ! D36 D(6,5,20,23) -163.0547 -DE/DX = 0.0 ! ! D37 D(7,5,20,22) 175.6045 -DE/DX = 0.0 ! ! D38 D(7,5,20,23) -5.009 -DE/DX = 0.0 ! ! D39 D(11,5,20,22) -74.2356 -DE/DX = 0.0 ! ! D40 D(11,5,20,23) 105.1509 -DE/DX = 0.0 ! ! D41 D(5,7,9,1) -56.2251 -DE/DX = 0.0 ! ! D42 D(5,7,9,10) -177.4232 -DE/DX = 0.0 ! ! D43 D(5,7,9,13) 64.9434 -DE/DX = 0.0 ! ! D44 D(8,7,9,1) 174.96 -DE/DX = 0.0 ! ! D45 D(8,7,9,10) 53.7619 -DE/DX = 0.0 ! ! D46 D(8,7,9,13) -63.8715 -DE/DX = 0.0 ! ! D47 D(19,7,9,1) 54.4205 -DE/DX = 0.0 ! ! D48 D(19,7,9,10) -66.7776 -DE/DX = 0.0 ! ! D49 D(19,7,9,13) 175.589 -DE/DX = 0.0 ! ! D50 D(5,7,19,21) -175.5997 -DE/DX = 0.0 ! ! D51 D(5,7,19,23) 5.0118 -DE/DX = 0.0 ! ! D52 D(8,7,19,21) -17.5576 -DE/DX = 0.0 ! ! D53 D(8,7,19,23) 163.0539 -DE/DX = 0.0 ! ! D54 D(9,7,19,21) 74.238 -DE/DX = 0.0 ! ! D55 D(9,7,19,23) -105.1506 -DE/DX = 0.0 ! ! D56 D(1,9,13,14) 157.2521 -DE/DX = 0.0 ! ! D57 D(1,9,13,15) -86.9 -DE/DX = 0.0 ! ! D58 D(1,9,13,16) 32.3758 -DE/DX = 0.0 ! ! D59 D(7,9,13,14) 55.7561 -DE/DX = 0.0 ! ! D60 D(7,9,13,15) 171.604 -DE/DX = 0.0 ! ! D61 D(7,9,13,16) -69.1202 -DE/DX = 0.0 ! ! D62 D(10,9,13,14) -45.6358 -DE/DX = 0.0 ! ! D63 D(10,9,13,15) 70.2121 -DE/DX = 0.0 ! ! D64 D(10,9,13,16) -170.5121 -DE/DX = 0.0 ! ! D65 D(3,11,16,13) -32.3793 -DE/DX = 0.0 ! ! D66 D(3,11,16,17) -157.2573 -DE/DX = 0.0 ! ! D67 D(3,11,16,18) 86.8981 -DE/DX = 0.0 ! ! D68 D(5,11,16,13) 69.1227 -DE/DX = 0.0 ! ! D69 D(5,11,16,17) -55.7553 -DE/DX = 0.0 ! ! D70 D(5,11,16,18) -171.5999 -DE/DX = 0.0 ! ! D71 D(12,11,16,13) 170.517 -DE/DX = 0.0 ! ! D72 D(12,11,16,17) 45.639 -DE/DX = 0.0 ! ! D73 D(12,11,16,18) -70.2055 -DE/DX = 0.0 ! ! D74 D(9,13,16,11) 0.0029 -DE/DX = 0.0 ! ! D75 D(9,13,16,17) 124.6443 -DE/DX = 0.0 ! ! D76 D(9,13,16,18) -118.1406 -DE/DX = 0.0 ! ! D77 D(14,13,16,11) -124.6401 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0013 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 117.2164 -DE/DX = 0.0 ! ! D80 D(15,13,16,11) 118.146 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -117.2126 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0025 -DE/DX = 0.0 ! ! D83 D(7,19,23,20) -8.3937 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 172.1507 -DE/DX = 0.0 ! ! D85 D(5,20,23,19) 8.3929 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -172.1533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821477 0.780675 1.653795 2 1 0 -1.303749 0.979166 2.571481 3 6 0 -3.217460 0.755105 1.643624 4 1 0 -3.755449 0.934306 2.553595 5 6 0 -3.229443 2.842186 -0.185026 6 1 0 -3.862144 2.766098 -1.038429 7 6 0 -1.859549 2.867320 -0.175073 8 1 0 -1.212223 2.814719 -1.019225 9 6 0 -1.151774 0.848886 0.459772 10 1 0 -0.096131 1.046711 0.462141 11 6 0 -3.871708 0.799085 0.439916 12 1 0 -4.933833 0.957974 0.426817 13 6 0 -1.710230 0.153065 -0.767941 14 1 0 -1.322834 0.604234 -1.671485 15 1 0 -1.342482 -0.867444 -0.745385 16 6 0 -3.270126 0.124472 -0.779301 17 1 0 -3.660610 0.561360 -1.688517 18 1 0 -3.600513 -0.908831 -0.761784 19 6 0 -1.418989 3.538536 1.069141 20 6 0 -3.712311 3.496424 1.052491 21 8 0 -0.334126 3.840434 1.459104 22 8 0 -4.813100 3.758200 1.426718 23 8 0 -2.575908 3.783551 1.807257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072189 0.000000 3 C 1.396254 2.138553 0.000000 4 H 2.138571 2.452175 1.072190 0.000000 5 C 3.100557 3.844147 2.774890 3.378865 0.000000 6 H 3.918456 4.771788 3.413667 4.033545 1.065081 7 C 2.774940 3.378993 3.100489 3.844035 1.370161 8 H 3.413731 4.033708 3.918386 4.771687 2.183076 9 C 1.370711 2.121176 2.382721 3.342232 2.950545 10 H 2.113678 2.431506 3.350168 4.216328 3.668814 11 C 2.382706 3.342217 1.370726 2.121188 2.230990 12 H 3.350175 4.216343 2.113697 2.431529 2.613341 13 C 2.504212 3.464017 2.906861 3.978173 3.143114 14 H 3.367086 4.259543 3.821298 4.886498 3.294412 15 H 2.949881 3.796455 3.443191 4.466763 4.199521 16 C 2.906741 3.978050 2.504204 3.464038 2.782227 17 H 3.821198 4.886403 3.367058 4.259530 2.765603 18 H 3.443025 4.466577 2.949813 3.796432 3.813197 19 C 2.847738 2.969963 3.363334 3.800613 2.309887 20 C 3.363348 3.800669 2.847656 2.969785 1.480756 21 O 3.407675 3.219380 4.226928 4.620492 3.475992 22 O 4.226940 4.620504 3.407594 3.219139 2.438189 23 O 3.099996 3.172854 3.099976 3.172780 2.298362 6 7 8 9 10 6 H 0.000000 7 C 2.183122 0.000000 8 H 2.650437 1.065078 0.000000 9 C 3.642309 2.231154 2.460810 0.000000 10 H 4.403505 2.613484 2.562413 1.074021 0.000000 11 C 2.460637 2.950355 3.642079 2.720463 3.783754 12 H 2.562182 3.668665 4.403286 3.783776 4.838645 13 C 3.395856 2.782260 2.719478 1.517669 2.217436 14 H 3.394483 2.765660 2.307363 2.152062 2.500589 15 H 4.431388 3.813276 3.694628 2.105840 2.583699 16 C 2.719526 3.142935 3.395580 2.558807 3.530715 17 H 2.307402 3.294205 3.394139 3.315429 4.191229 18 H 3.694603 4.199346 4.431143 3.252398 4.195572 19 C 3.317758 1.480773 2.219895 2.770731 2.885757 20 C 2.219859 2.309851 3.317705 3.730566 4.407535 21 O 4.454075 2.438113 2.822279 3.258308 2.975814 22 O 2.822327 3.476042 4.454111 4.775395 5.525611 23 O 3.284440 2.298321 3.284398 3.529324 3.930512 11 12 13 14 15 11 C 0.000000 12 H 1.074024 0.000000 13 C 2.558954 3.530856 0.000000 14 H 3.315530 4.191339 1.081675 0.000000 15 H 3.252574 4.195713 1.084982 1.738931 0.000000 16 C 1.517726 2.217514 1.560200 2.195020 2.168146 17 H 2.152046 2.500608 2.195027 2.338231 2.881786 18 H 2.105851 2.583695 2.168140 2.881795 2.258469 19 C 3.730462 4.407494 3.862785 4.016268 4.765607 20 C 2.770612 2.885709 4.301203 4.636207 5.281267 21 O 4.775253 5.525532 4.522177 4.609894 5.295344 22 O 3.258275 2.975843 5.238447 5.632790 6.177361 23 O 3.529272 3.930561 4.534476 4.876464 5.446932 16 17 18 19 20 16 C 0.000000 17 H 1.081676 0.000000 18 H 1.084978 1.738939 0.000000 19 C 4.301079 4.636067 5.281137 0.000000 20 C 3.862777 4.016267 4.765539 2.293768 0.000000 21 O 5.238218 5.632525 6.177147 1.191697 3.419914 22 O 4.522307 4.610066 5.295383 3.419956 1.191767 23 O 4.534433 4.876426 5.446856 1.394026 1.394104 21 22 23 21 O 0.000000 22 O 4.479846 0.000000 23 O 2.269368 2.269468 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817445 -0.697999 -1.433852 2 1 0 0.273181 -1.225967 -2.191886 3 6 0 0.817295 0.698254 -1.433780 4 1 0 0.272883 1.226208 -2.191720 5 6 0 -0.345454 0.685080 1.085714 6 1 0 0.058593 1.325274 1.834910 7 6 0 -0.345333 -0.685081 1.085686 8 1 0 0.058846 -1.325163 1.834903 9 6 0 1.254018 -1.360134 -0.315894 10 1 0 1.093274 -2.419233 -0.238483 11 6 0 1.253722 1.360329 -0.315712 12 1 0 1.092898 2.419412 -0.238216 13 6 0 2.377799 -0.780022 0.523097 14 1 0 2.340870 -1.169079 1.531705 15 1 0 3.307985 -1.129051 0.087071 16 6 0 2.377647 0.780178 0.523163 17 1 0 2.340666 1.169152 1.531802 18 1 0 3.307745 1.129418 0.087127 19 6 0 -1.455686 -1.146986 0.221713 20 6 0 -1.455862 1.146782 0.221733 21 8 0 -1.868542 -2.240041 -0.012646 22 8 0 -1.868949 2.239805 -0.012721 23 8 0 -2.002571 -0.000186 -0.351937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366143 0.8950089 0.6725354 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52171 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22470 -11.22390 -11.22312 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50191 -1.43502 Alpha occ. eigenvalues -- -1.38488 -1.18286 -1.11700 -1.05029 -1.04823 Alpha occ. eigenvalues -- -0.94033 -0.88085 -0.85106 -0.83646 -0.79766 Alpha occ. eigenvalues -- -0.73420 -0.69781 -0.69369 -0.68646 -0.65463 Alpha occ. eigenvalues -- -0.65387 -0.63351 -0.61813 -0.61790 -0.60771 Alpha occ. eigenvalues -- -0.57948 -0.57135 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48346 -0.46608 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36232 -0.32442 Alpha virt. eigenvalues -- 0.07335 0.09472 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26850 0.27712 0.28220 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32820 0.32987 0.36296 0.36594 0.36870 Alpha virt. eigenvalues -- 0.38871 0.41150 0.41331 0.42259 0.45865 Alpha virt. eigenvalues -- 0.47900 0.48370 0.56227 0.57576 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68664 0.70562 0.84613 0.86099 Alpha virt. eigenvalues -- 0.87236 0.92485 0.93679 0.94055 0.96626 Alpha virt. eigenvalues -- 0.96727 0.99868 1.00623 1.02604 1.03191 Alpha virt. eigenvalues -- 1.05228 1.09013 1.09029 1.10978 1.13461 Alpha virt. eigenvalues -- 1.15773 1.16327 1.17333 1.20256 1.23271 Alpha virt. eigenvalues -- 1.27397 1.27413 1.27707 1.29187 1.30511 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36655 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41432 1.45457 1.49111 1.52617 Alpha virt. eigenvalues -- 1.59566 1.62064 1.69677 1.73429 1.77575 Alpha virt. eigenvalues -- 1.83152 1.87392 1.91083 1.91430 1.94418 Alpha virt. eigenvalues -- 1.94515 1.99510 2.03816 2.04683 2.09438 Alpha virt. eigenvalues -- 2.14128 2.16333 2.42470 2.46499 2.52188 Alpha virt. eigenvalues -- 2.61846 3.24365 3.57058 3.76559 3.94613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308950 0.401367 0.407254 -0.032206 -0.030391 0.000050 2 H 0.401367 0.395694 -0.032209 -0.001394 -0.000164 0.000000 3 C 0.407254 -0.032209 5.308987 0.401366 -0.016634 0.000214 4 H -0.032206 -0.001394 0.401366 0.395694 0.000984 -0.000006 5 C -0.030391 -0.000164 -0.016634 0.000984 6.011357 0.388048 6 H 0.000050 0.000000 0.000214 -0.000006 0.388048 0.374410 7 C -0.016625 0.000985 -0.030402 -0.000164 0.177636 -0.024382 8 H 0.000214 -0.000006 0.000050 0.000000 -0.024393 -0.000081 9 C 0.439911 -0.035675 -0.108408 0.002503 -0.020839 0.000753 10 H -0.037539 -0.001859 0.003348 -0.000031 0.000593 -0.000007 11 C -0.108412 0.002503 0.439888 -0.035677 0.047353 -0.009061 12 H 0.003348 -0.000031 -0.037539 -0.001859 -0.011960 -0.000102 13 C -0.103358 0.001771 0.010143 0.000025 -0.005435 -0.000225 14 H 0.003981 -0.000021 -0.000345 0.000001 0.001097 -0.000145 15 H -0.001003 -0.000041 0.000042 -0.000005 0.000032 0.000008 16 C 0.010141 0.000025 -0.103365 0.001771 -0.031933 -0.001202 17 H -0.000346 0.000001 0.003981 -0.000021 -0.003351 0.002415 18 H 0.000042 -0.000005 -0.001003 -0.000041 0.001583 0.000019 19 C -0.021876 0.000659 0.002642 0.000058 -0.071522 0.002091 20 C 0.002642 0.000058 -0.021884 0.000660 0.140783 -0.022233 21 O -0.001949 0.000295 0.000119 0.000000 0.003748 -0.000002 22 O 0.000119 0.000000 -0.001949 0.000296 -0.083326 -0.000966 23 O 0.002774 -0.000208 0.002774 -0.000208 -0.106650 0.001387 7 8 9 10 11 12 1 C -0.016625 0.000214 0.439911 -0.037539 -0.108412 0.003348 2 H 0.000985 -0.000006 -0.035675 -0.001859 0.002503 -0.000031 3 C -0.030402 0.000050 -0.108408 0.003348 0.439888 -0.037539 4 H -0.000164 0.000000 0.002503 -0.000031 -0.035677 -0.001859 5 C 0.177636 -0.024393 -0.020839 0.000593 0.047353 -0.011960 6 H -0.024382 -0.000081 0.000753 -0.000007 -0.009061 -0.000102 7 C 6.011261 0.388048 0.047379 -0.011955 -0.020855 0.000593 8 H 0.388048 0.374429 -0.009055 -0.000102 0.000754 -0.000007 9 C 0.047379 -0.009055 5.483374 0.395518 -0.041149 0.000054 10 H -0.011955 -0.000102 0.395518 0.412468 0.000054 0.000001 11 C -0.020855 0.000754 -0.041149 0.000054 5.483452 0.395519 12 H 0.000593 -0.000007 0.000054 0.000001 0.395519 0.412464 13 C -0.031925 -0.001201 0.266982 -0.031457 -0.061986 0.002132 14 H -0.003352 0.002414 -0.046015 -0.000993 0.002996 -0.000045 15 H 0.001583 0.000019 -0.051856 -0.001020 0.003450 -0.000017 16 C -0.005441 -0.000225 -0.062015 0.002133 0.267003 -0.031449 17 H 0.001097 -0.000145 0.002997 -0.000045 -0.046023 -0.000993 18 H 0.000032 0.000008 0.003450 -0.000017 -0.051852 -0.001019 19 C 0.140854 -0.022229 -0.016325 0.001456 0.001844 -0.000045 20 C -0.071528 0.002092 0.001843 -0.000045 -0.016334 0.001456 21 O -0.083340 -0.000966 -0.001873 0.002108 0.000004 0.000000 22 O 0.003747 -0.000002 0.000004 0.000000 -0.001873 0.002108 23 O -0.106669 0.001387 -0.001000 0.000036 -0.001000 0.000036 13 14 15 16 17 18 1 C -0.103358 0.003981 -0.001003 0.010141 -0.000346 0.000042 2 H 0.001771 -0.000021 -0.000041 0.000025 0.000001 -0.000005 3 C 0.010143 -0.000345 0.000042 -0.103365 0.003981 -0.001003 4 H 0.000025 0.000001 -0.000005 0.001771 -0.000021 -0.000041 5 C -0.005435 0.001097 0.000032 -0.031933 -0.003351 0.001583 6 H -0.000225 -0.000145 0.000008 -0.001202 0.002415 0.000019 7 C -0.031925 -0.003352 0.001583 -0.005441 0.001097 0.000032 8 H -0.001201 0.002414 0.000019 -0.000225 -0.000145 0.000008 9 C 0.266982 -0.046015 -0.051856 -0.062015 0.002997 0.003450 10 H -0.031457 -0.000993 -0.001020 0.002133 -0.000045 -0.000017 11 C -0.061986 0.002996 0.003450 0.267003 -0.046023 -0.051852 12 H 0.002132 -0.000045 -0.000017 -0.031449 -0.000993 -0.001019 13 C 5.441391 0.387063 0.396798 0.231162 -0.037059 -0.042569 14 H 0.387063 0.495917 -0.026089 -0.037058 -0.004336 0.002062 15 H 0.396798 -0.026089 0.473370 -0.042569 0.002062 -0.005572 16 C 0.231162 -0.037058 -0.042569 5.441390 0.387060 0.396792 17 H -0.037059 -0.004336 0.002062 0.387060 0.495931 -0.026086 18 H -0.042569 0.002062 -0.005572 0.396792 -0.026086 0.473369 19 C 0.000390 0.000054 -0.000021 -0.000004 0.000000 0.000002 20 C -0.000004 0.000000 0.000002 0.000391 0.000055 -0.000021 21 O 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 23 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 19 20 21 22 23 1 C -0.021876 0.002642 -0.001949 0.000119 0.002774 2 H 0.000659 0.000058 0.000295 0.000000 -0.000208 3 C 0.002642 -0.021884 0.000119 -0.001949 0.002774 4 H 0.000058 0.000660 0.000000 0.000296 -0.000208 5 C -0.071522 0.140783 0.003748 -0.083326 -0.106650 6 H 0.002091 -0.022233 -0.000002 -0.000966 0.001387 7 C 0.140854 -0.071528 -0.083340 0.003747 -0.106669 8 H -0.022229 0.002092 -0.000966 -0.000002 0.001387 9 C -0.016325 0.001843 -0.001873 0.000004 -0.001000 10 H 0.001456 -0.000045 0.002108 0.000000 0.000036 11 C 0.001844 -0.016334 0.000004 -0.001873 -0.001000 12 H -0.000045 0.001456 0.000000 0.002108 0.000036 13 C 0.000390 -0.000004 0.000014 0.000000 -0.000012 14 H 0.000054 0.000000 0.000001 0.000000 0.000000 15 H -0.000021 0.000002 0.000000 0.000000 0.000000 16 C -0.000004 0.000391 0.000000 0.000014 -0.000012 17 H 0.000000 0.000055 0.000000 0.000001 0.000000 18 H 0.000002 -0.000021 0.000000 0.000000 0.000000 19 C 4.384139 -0.082758 0.576651 -0.001265 0.189900 20 C -0.082758 4.384291 -0.001265 0.576619 0.189925 21 O 0.576651 -0.001265 8.142079 -0.000001 -0.045242 22 O -0.001265 0.576619 -0.000001 8.142090 -0.045230 23 O 0.189900 0.189925 -0.045242 -0.045230 8.630564 Mulliken charges: 1 1 C -0.227085 2 H 0.268254 3 C -0.227067 4 H 0.268253 5 C -0.366616 6 H 0.289019 7 C -0.366576 8 H 0.289000 9 C -0.250556 10 H 0.267356 11 C -0.250597 12 H 0.267357 13 C -0.422641 14 H 0.222814 15 H 0.250827 16 C -0.422610 17 H 0.222805 18 H 0.250826 19 C 0.915306 20 C 0.915255 21 O -0.590382 22 O -0.590385 23 O -0.712555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041169 3 C 0.041186 5 C -0.077596 7 C -0.077576 9 C 0.016800 11 C 0.016760 13 C 0.051000 16 C 0.051020 19 C 0.915306 20 C 0.915255 21 O -0.590382 22 O -0.590385 23 O -0.712555 Electronic spatial extent (au): = 1863.5588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3195 Y= 0.0005 Z= 2.2659 Tot= 6.7135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1145 YY= -85.0862 ZZ= -71.4834 XY= -0.0004 XZ= -0.4998 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5531 YY= -4.5248 ZZ= 9.0779 XY= -0.0004 XZ= -0.4998 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1180 YYY= 0.0069 ZZZ= -0.4068 XYY= 31.8093 XXY= -0.0069 XXZ= 12.6537 XZZ= -9.4480 YZZ= -0.0012 YYZ= 2.8888 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6516 YYYY= -860.8742 ZZZZ= -368.3875 XXXY= 0.0111 XXXZ= -4.7169 YYYX= -0.0067 YYYZ= 0.0041 ZZZX= 24.6961 ZZZY= 0.0029 XXYY= -394.5433 XXZZ= -276.8345 YYZZ= -179.7785 XXYZ= -0.0001 YYXZ= 2.3077 ZZXY= -0.0037 N-N= 8.246874195534D+02 E-N=-3.066526551757D+03 KE= 6.044490667575D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RHF|3-21G|C10H10O3|QL811|19-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||qlodat sOPTFREQ||0,1|C,-1.8214774817,0.7806752715,1.6537950632|H,-1.303749249 7,0.9791660927,2.5714813222|C,-3.2174598189,0.7551045079,1.6436239458| H,-3.7554486196,0.9343058307,2.5535948906|C,-3.2294427371,2.8421859871 ,-0.185025718|H,-3.8621442907,2.7660983036,-1.0384288613|C,-1.85954852 49,2.8673201401,-0.1750725438|H,-1.212222808,2.8147192712,-1.019224865 5|C,-1.1517739329,0.84888644,0.4597716752|H,-0.0961311812,1.0467110288 ,0.46214104|C,-3.8717083233,0.799085012,0.4399157864|H,-4.9338333919,0 .9579740794,0.4268169973|C,-1.7102302369,0.1530650684,-0.767941271|H,- 1.3228341292,0.6042335469,-1.6714852144|H,-1.3424823945,-0.8674435632, -0.7453850035|C,-3.2701263823,0.1244720084,-0.7793007963|H,-3.66060958 49,0.5613599614,-1.6885170183|H,-3.6005127269,-0.9088311552,-0.7617841 148|C,-1.4189894916,3.5385358799,1.069140904|C,-3.712310694,3.49642390 1,1.0524913534|O,-0.3341258853,3.8404344179,1.4591036064|O,-4.81310011 49,3.7581996129,1.4267175095|O,-2.5759076896,3.7835508665,1.8072573229 ||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6103682|RMSD=5.054e-009|R MSF=2.144e-005|Dipole=0.0482703,-1.9082333,-1.8255593|Quadrupole=-3.36 40497,-1.4322338,4.7962835,-0.0068699,0.0150167,-4.0144085|PG=C01 [X(C 10H10O3)]||@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 4 minutes 45.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 15:07:18 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" -------------- qlodatsOPTFREQ -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8214774817,0.7806752715,1.6537950632 H,0,-1.3037492497,0.9791660927,2.5714813222 C,0,-3.2174598189,0.7551045079,1.6436239458 H,0,-3.7554486196,0.9343058307,2.5535948906 C,0,-3.2294427371,2.8421859871,-0.185025718 H,0,-3.8621442907,2.7660983036,-1.0384288613 C,0,-1.8595485249,2.8673201401,-0.1750725438 H,0,-1.212222808,2.8147192712,-1.0192248655 C,0,-1.1517739329,0.84888644,0.4597716752 H,0,-0.0961311812,1.0467110288,0.46214104 C,0,-3.8717083233,0.799085012,0.4399157864 H,0,-4.9338333919,0.9579740794,0.4268169973 C,0,-1.7102302369,0.1530650684,-0.767941271 H,0,-1.3228341292,0.6042335469,-1.6714852144 H,0,-1.3424823945,-0.8674435632,-0.7453850035 C,0,-3.2701263823,0.1244720084,-0.7793007963 H,0,-3.6606095849,0.5613599614,-1.6885170183 H,0,-3.6005127269,-0.9088311552,-0.7617841148 C,0,-1.4189894916,3.5385358799,1.069140904 C,0,-3.712310694,3.496423901,1.0524913534 O,0,-0.3341258853,3.8404344179,1.4591036064 O,0,-4.8131001149,3.7581996129,1.4267175095 O,0,-2.5759076896,3.7835508665,1.8072573229 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3963 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3707 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,11) 1.3707 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0651 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3702 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.231 calculate D2E/DX2 analytically ! ! R9 R(5,20) 1.4808 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0651 calculate D2E/DX2 analytically ! ! R11 R(7,9) 2.2312 calculate D2E/DX2 analytically ! ! R12 R(7,19) 1.4808 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.5177 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.074 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.5177 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0817 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.085 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5602 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0817 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.085 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1917 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.394 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.1918 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3941 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.4986 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.029 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 118.8849 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.5001 calculate D2E/DX2 analytically ! ! A5 A(1,3,11) 118.8827 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 120.0288 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 126.9456 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 89.313 calculate D2E/DX2 analytically ! ! A9 A(6,5,20) 120.4965 calculate D2E/DX2 analytically ! ! A10 A(7,5,11) 107.6133 calculate D2E/DX2 analytically ! ! A11 A(7,5,20) 108.1711 calculate D2E/DX2 analytically ! ! A12 A(11,5,20) 94.3952 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 126.9409 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.6159 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 108.1726 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 89.3146 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 120.4987 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 94.3937 calculate D2E/DX2 analytically ! ! A19 A(1,9,7) 97.9257 calculate D2E/DX2 analytically ! ! A20 A(1,9,10) 119.1741 calculate D2E/DX2 analytically ! ! A21 A(1,9,13) 120.1372 calculate D2E/DX2 analytically ! ! A22 A(7,9,10) 98.3832 calculate D2E/DX2 analytically ! ! A23 A(7,9,13) 93.8914 calculate D2E/DX2 analytically ! ! A24 A(10,9,13) 116.6094 calculate D2E/DX2 analytically ! ! A25 A(3,11,5) 97.93 calculate D2E/DX2 analytically ! ! A26 A(3,11,12) 119.1744 calculate D2E/DX2 analytically ! ! A27 A(3,11,16) 120.1316 calculate D2E/DX2 analytically ! ! A28 A(5,11,12) 98.3835 calculate D2E/DX2 analytically ! ! A29 A(5,11,16) 93.8947 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 116.6115 calculate D2E/DX2 analytically ! ! A31 A(9,13,14) 110.6531 calculate D2E/DX2 analytically ! ! A32 A(9,13,15) 106.8398 calculate D2E/DX2 analytically ! ! A33 A(9,13,16) 112.4694 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.7557 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.0779 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 108.7713 calculate D2E/DX2 analytically ! ! A37 A(11,16,13) 112.4761 calculate D2E/DX2 analytically ! ! A38 A(11,16,17) 110.6477 calculate D2E/DX2 analytically ! ! A39 A(11,16,18) 106.8371 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.0785 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 108.771 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.7565 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 131.3485 calculate D2E/DX2 analytically ! ! A44 A(7,19,23) 106.1202 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 122.5286 calculate D2E/DX2 analytically ! ! A46 A(5,20,22) 131.3517 calculate D2E/DX2 analytically ! ! A47 A(5,20,23) 106.1198 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 122.5257 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 110.7101 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0032 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,11) 165.6445 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -165.6422 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,11) -0.0009 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,7) -100.7695 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,10) 3.4898 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,13) 160.0206 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,7) 64.7981 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,10) 169.0573 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,13) -34.4119 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,5) -64.804 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,12) -169.0663 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,16) 34.4112 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,5) 100.7597 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,12) -3.5027 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,16) -160.0252 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 0.0004 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,9) -102.8882 calculate D2E/DX2 analytically ! ! D19 D(6,5,7,19) 156.2275 calculate D2E/DX2 analytically ! ! D20 D(11,5,7,8) 102.8869 calculate D2E/DX2 analytically ! ! D21 D(11,5,7,9) -0.0016 calculate D2E/DX2 analytically ! ! D22 D(11,5,7,19) -100.8859 calculate D2E/DX2 analytically ! ! D23 D(20,5,7,8) -156.2286 calculate D2E/DX2 analytically ! ! D24 D(20,5,7,9) 100.8828 calculate D2E/DX2 analytically ! ! D25 D(20,5,7,19) -0.0015 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,3) -174.952 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) -53.7524 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,16) 63.8839 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,3) 56.2293 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 177.4289 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,16) -64.9347 calculate D2E/DX2 analytically ! ! D32 D(20,5,11,3) -54.4148 calculate D2E/DX2 analytically ! ! D33 D(20,5,11,12) 66.7848 calculate D2E/DX2 analytically ! ! D34 D(20,5,11,16) -175.5788 calculate D2E/DX2 analytically ! ! D35 D(6,5,20,22) 17.5588 calculate D2E/DX2 analytically ! ! D36 D(6,5,20,23) -163.0547 calculate D2E/DX2 analytically ! ! D37 D(7,5,20,22) 175.6045 calculate D2E/DX2 analytically ! ! D38 D(7,5,20,23) -5.009 calculate D2E/DX2 analytically ! ! D39 D(11,5,20,22) -74.2356 calculate D2E/DX2 analytically ! ! D40 D(11,5,20,23) 105.1509 calculate D2E/DX2 analytically ! ! D41 D(5,7,9,1) -56.2251 calculate D2E/DX2 analytically ! ! D42 D(5,7,9,10) -177.4232 calculate D2E/DX2 analytically ! ! D43 D(5,7,9,13) 64.9434 calculate D2E/DX2 analytically ! ! D44 D(8,7,9,1) 174.96 calculate D2E/DX2 analytically ! ! D45 D(8,7,9,10) 53.7619 calculate D2E/DX2 analytically ! ! D46 D(8,7,9,13) -63.8715 calculate D2E/DX2 analytically ! ! D47 D(19,7,9,1) 54.4205 calculate D2E/DX2 analytically ! ! D48 D(19,7,9,10) -66.7776 calculate D2E/DX2 analytically ! ! D49 D(19,7,9,13) 175.589 calculate D2E/DX2 analytically ! ! D50 D(5,7,19,21) -175.5997 calculate D2E/DX2 analytically ! ! D51 D(5,7,19,23) 5.0118 calculate D2E/DX2 analytically ! ! D52 D(8,7,19,21) -17.5576 calculate D2E/DX2 analytically ! ! D53 D(8,7,19,23) 163.0539 calculate D2E/DX2 analytically ! ! D54 D(9,7,19,21) 74.238 calculate D2E/DX2 analytically ! ! D55 D(9,7,19,23) -105.1506 calculate D2E/DX2 analytically ! ! D56 D(1,9,13,14) 157.2521 calculate D2E/DX2 analytically ! ! D57 D(1,9,13,15) -86.9 calculate D2E/DX2 analytically ! ! D58 D(1,9,13,16) 32.3758 calculate D2E/DX2 analytically ! ! D59 D(7,9,13,14) 55.7561 calculate D2E/DX2 analytically ! ! D60 D(7,9,13,15) 171.604 calculate D2E/DX2 analytically ! ! D61 D(7,9,13,16) -69.1202 calculate D2E/DX2 analytically ! ! D62 D(10,9,13,14) -45.6358 calculate D2E/DX2 analytically ! ! D63 D(10,9,13,15) 70.2121 calculate D2E/DX2 analytically ! ! D64 D(10,9,13,16) -170.5121 calculate D2E/DX2 analytically ! ! D65 D(3,11,16,13) -32.3793 calculate D2E/DX2 analytically ! ! D66 D(3,11,16,17) -157.2573 calculate D2E/DX2 analytically ! ! D67 D(3,11,16,18) 86.8981 calculate D2E/DX2 analytically ! ! D68 D(5,11,16,13) 69.1227 calculate D2E/DX2 analytically ! ! D69 D(5,11,16,17) -55.7553 calculate D2E/DX2 analytically ! ! D70 D(5,11,16,18) -171.5999 calculate D2E/DX2 analytically ! ! D71 D(12,11,16,13) 170.517 calculate D2E/DX2 analytically ! ! D72 D(12,11,16,17) 45.639 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,18) -70.2055 calculate D2E/DX2 analytically ! ! D74 D(9,13,16,11) 0.0029 calculate D2E/DX2 analytically ! ! D75 D(9,13,16,17) 124.6443 calculate D2E/DX2 analytically ! ! D76 D(9,13,16,18) -118.1406 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,11) -124.6401 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0013 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 117.2164 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,11) 118.146 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -117.2126 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0025 calculate D2E/DX2 analytically ! ! D83 D(7,19,23,20) -8.3937 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 172.1507 calculate D2E/DX2 analytically ! ! D85 D(5,20,23,19) 8.3929 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -172.1533 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821477 0.780675 1.653795 2 1 0 -1.303749 0.979166 2.571481 3 6 0 -3.217460 0.755105 1.643624 4 1 0 -3.755449 0.934306 2.553595 5 6 0 -3.229443 2.842186 -0.185026 6 1 0 -3.862144 2.766098 -1.038429 7 6 0 -1.859549 2.867320 -0.175073 8 1 0 -1.212223 2.814719 -1.019225 9 6 0 -1.151774 0.848886 0.459772 10 1 0 -0.096131 1.046711 0.462141 11 6 0 -3.871708 0.799085 0.439916 12 1 0 -4.933833 0.957974 0.426817 13 6 0 -1.710230 0.153065 -0.767941 14 1 0 -1.322834 0.604234 -1.671485 15 1 0 -1.342482 -0.867444 -0.745385 16 6 0 -3.270126 0.124472 -0.779301 17 1 0 -3.660610 0.561360 -1.688517 18 1 0 -3.600513 -0.908831 -0.761784 19 6 0 -1.418989 3.538536 1.069141 20 6 0 -3.712311 3.496424 1.052491 21 8 0 -0.334126 3.840434 1.459104 22 8 0 -4.813100 3.758200 1.426718 23 8 0 -2.575908 3.783551 1.807257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072189 0.000000 3 C 1.396254 2.138553 0.000000 4 H 2.138571 2.452175 1.072190 0.000000 5 C 3.100557 3.844147 2.774890 3.378865 0.000000 6 H 3.918456 4.771788 3.413667 4.033545 1.065081 7 C 2.774940 3.378993 3.100489 3.844035 1.370161 8 H 3.413731 4.033708 3.918386 4.771687 2.183076 9 C 1.370711 2.121176 2.382721 3.342232 2.950545 10 H 2.113678 2.431506 3.350168 4.216328 3.668814 11 C 2.382706 3.342217 1.370726 2.121188 2.230990 12 H 3.350175 4.216343 2.113697 2.431529 2.613341 13 C 2.504212 3.464017 2.906861 3.978173 3.143114 14 H 3.367086 4.259543 3.821298 4.886498 3.294412 15 H 2.949881 3.796455 3.443191 4.466763 4.199521 16 C 2.906741 3.978050 2.504204 3.464038 2.782227 17 H 3.821198 4.886403 3.367058 4.259530 2.765603 18 H 3.443025 4.466577 2.949813 3.796432 3.813197 19 C 2.847738 2.969963 3.363334 3.800613 2.309887 20 C 3.363348 3.800669 2.847656 2.969785 1.480756 21 O 3.407675 3.219380 4.226928 4.620492 3.475992 22 O 4.226940 4.620504 3.407594 3.219139 2.438189 23 O 3.099996 3.172854 3.099976 3.172780 2.298362 6 7 8 9 10 6 H 0.000000 7 C 2.183122 0.000000 8 H 2.650437 1.065078 0.000000 9 C 3.642309 2.231154 2.460810 0.000000 10 H 4.403505 2.613484 2.562413 1.074021 0.000000 11 C 2.460637 2.950355 3.642079 2.720463 3.783754 12 H 2.562182 3.668665 4.403286 3.783776 4.838645 13 C 3.395856 2.782260 2.719478 1.517669 2.217436 14 H 3.394483 2.765660 2.307363 2.152062 2.500589 15 H 4.431388 3.813276 3.694628 2.105840 2.583699 16 C 2.719526 3.142935 3.395580 2.558807 3.530715 17 H 2.307402 3.294205 3.394139 3.315429 4.191229 18 H 3.694603 4.199346 4.431143 3.252398 4.195572 19 C 3.317758 1.480773 2.219895 2.770731 2.885757 20 C 2.219859 2.309851 3.317705 3.730566 4.407535 21 O 4.454075 2.438113 2.822279 3.258308 2.975814 22 O 2.822327 3.476042 4.454111 4.775395 5.525611 23 O 3.284440 2.298321 3.284398 3.529324 3.930512 11 12 13 14 15 11 C 0.000000 12 H 1.074024 0.000000 13 C 2.558954 3.530856 0.000000 14 H 3.315530 4.191339 1.081675 0.000000 15 H 3.252574 4.195713 1.084982 1.738931 0.000000 16 C 1.517726 2.217514 1.560200 2.195020 2.168146 17 H 2.152046 2.500608 2.195027 2.338231 2.881786 18 H 2.105851 2.583695 2.168140 2.881795 2.258469 19 C 3.730462 4.407494 3.862785 4.016268 4.765607 20 C 2.770612 2.885709 4.301203 4.636207 5.281267 21 O 4.775253 5.525532 4.522177 4.609894 5.295344 22 O 3.258275 2.975843 5.238447 5.632790 6.177361 23 O 3.529272 3.930561 4.534476 4.876464 5.446932 16 17 18 19 20 16 C 0.000000 17 H 1.081676 0.000000 18 H 1.084978 1.738939 0.000000 19 C 4.301079 4.636067 5.281137 0.000000 20 C 3.862777 4.016267 4.765539 2.293768 0.000000 21 O 5.238218 5.632525 6.177147 1.191697 3.419914 22 O 4.522307 4.610066 5.295383 3.419956 1.191767 23 O 4.534433 4.876426 5.446856 1.394026 1.394104 21 22 23 21 O 0.000000 22 O 4.479846 0.000000 23 O 2.269368 2.269468 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817445 -0.697999 -1.433852 2 1 0 0.273181 -1.225967 -2.191886 3 6 0 0.817295 0.698254 -1.433780 4 1 0 0.272883 1.226208 -2.191720 5 6 0 -0.345454 0.685080 1.085714 6 1 0 0.058593 1.325274 1.834910 7 6 0 -0.345333 -0.685081 1.085686 8 1 0 0.058846 -1.325163 1.834903 9 6 0 1.254018 -1.360134 -0.315894 10 1 0 1.093274 -2.419233 -0.238483 11 6 0 1.253722 1.360329 -0.315712 12 1 0 1.092898 2.419412 -0.238216 13 6 0 2.377799 -0.780022 0.523097 14 1 0 2.340870 -1.169079 1.531705 15 1 0 3.307985 -1.129051 0.087071 16 6 0 2.377647 0.780178 0.523163 17 1 0 2.340666 1.169152 1.531802 18 1 0 3.307745 1.129418 0.087127 19 6 0 -1.455686 -1.146986 0.221713 20 6 0 -1.455862 1.146782 0.221733 21 8 0 -1.868542 -2.240041 -0.012646 22 8 0 -1.868949 2.239805 -0.012721 23 8 0 -2.002571 -0.000186 -0.351937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366143 0.8950089 0.6725354 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6874195534 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\Partiii\qlodatsOPTFREQ34endo1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610368208 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.92D-03 1.86D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.58D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.87D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.68D-11 2.28D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.50D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.16D-13 9.96D-08. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.43D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 40 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+00 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 9.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-02 3.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-06 1.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-08 1.58D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.60D-11 1.18D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.20D-13 7.77D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.99D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 468 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52171 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22470 -11.22390 -11.22312 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50191 -1.43502 Alpha occ. eigenvalues -- -1.38488 -1.18286 -1.11700 -1.05029 -1.04823 Alpha occ. eigenvalues -- -0.94033 -0.88085 -0.85106 -0.83646 -0.79766 Alpha occ. eigenvalues -- -0.73420 -0.69781 -0.69369 -0.68646 -0.65463 Alpha occ. eigenvalues -- -0.65387 -0.63351 -0.61813 -0.61790 -0.60771 Alpha occ. eigenvalues -- -0.57948 -0.57135 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48346 -0.46608 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36232 -0.32442 Alpha virt. eigenvalues -- 0.07335 0.09472 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26850 0.27712 0.28220 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32820 0.32987 0.36296 0.36594 0.36870 Alpha virt. eigenvalues -- 0.38871 0.41150 0.41331 0.42259 0.45865 Alpha virt. eigenvalues -- 0.47900 0.48370 0.56227 0.57576 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68664 0.70562 0.84613 0.86099 Alpha virt. eigenvalues -- 0.87236 0.92485 0.93679 0.94055 0.96626 Alpha virt. eigenvalues -- 0.96727 0.99868 1.00623 1.02604 1.03191 Alpha virt. eigenvalues -- 1.05228 1.09013 1.09029 1.10978 1.13461 Alpha virt. eigenvalues -- 1.15773 1.16327 1.17333 1.20256 1.23271 Alpha virt. eigenvalues -- 1.27397 1.27413 1.27707 1.29187 1.30511 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36655 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41432 1.45457 1.49111 1.52617 Alpha virt. eigenvalues -- 1.59566 1.62064 1.69677 1.73429 1.77575 Alpha virt. eigenvalues -- 1.83152 1.87392 1.91083 1.91430 1.94418 Alpha virt. eigenvalues -- 1.94515 1.99510 2.03816 2.04683 2.09438 Alpha virt. eigenvalues -- 2.14128 2.16333 2.42470 2.46499 2.52188 Alpha virt. eigenvalues -- 2.61846 3.24365 3.57058 3.76559 3.94613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308949 0.401367 0.407254 -0.032206 -0.030391 0.000050 2 H 0.401367 0.395694 -0.032209 -0.001394 -0.000164 0.000000 3 C 0.407254 -0.032209 5.308987 0.401366 -0.016634 0.000214 4 H -0.032206 -0.001394 0.401366 0.395694 0.000984 -0.000006 5 C -0.030391 -0.000164 -0.016634 0.000984 6.011357 0.388048 6 H 0.000050 0.000000 0.000214 -0.000006 0.388048 0.374410 7 C -0.016625 0.000985 -0.030402 -0.000164 0.177636 -0.024382 8 H 0.000214 -0.000006 0.000050 0.000000 -0.024393 -0.000081 9 C 0.439911 -0.035675 -0.108408 0.002503 -0.020839 0.000753 10 H -0.037539 -0.001859 0.003348 -0.000031 0.000593 -0.000007 11 C -0.108412 0.002503 0.439888 -0.035677 0.047353 -0.009061 12 H 0.003348 -0.000031 -0.037539 -0.001859 -0.011960 -0.000102 13 C -0.103358 0.001771 0.010143 0.000025 -0.005435 -0.000225 14 H 0.003981 -0.000021 -0.000345 0.000001 0.001097 -0.000145 15 H -0.001003 -0.000041 0.000042 -0.000005 0.000032 0.000008 16 C 0.010141 0.000025 -0.103365 0.001771 -0.031933 -0.001202 17 H -0.000346 0.000001 0.003981 -0.000021 -0.003351 0.002415 18 H 0.000042 -0.000005 -0.001003 -0.000041 0.001583 0.000019 19 C -0.021876 0.000659 0.002642 0.000058 -0.071522 0.002091 20 C 0.002642 0.000058 -0.021884 0.000660 0.140783 -0.022233 21 O -0.001949 0.000295 0.000119 0.000000 0.003748 -0.000002 22 O 0.000119 0.000000 -0.001949 0.000296 -0.083326 -0.000966 23 O 0.002774 -0.000208 0.002774 -0.000208 -0.106650 0.001387 7 8 9 10 11 12 1 C -0.016625 0.000214 0.439911 -0.037539 -0.108412 0.003348 2 H 0.000985 -0.000006 -0.035675 -0.001859 0.002503 -0.000031 3 C -0.030402 0.000050 -0.108408 0.003348 0.439888 -0.037539 4 H -0.000164 0.000000 0.002503 -0.000031 -0.035677 -0.001859 5 C 0.177636 -0.024393 -0.020839 0.000593 0.047353 -0.011960 6 H -0.024382 -0.000081 0.000753 -0.000007 -0.009061 -0.000102 7 C 6.011261 0.388048 0.047379 -0.011955 -0.020855 0.000593 8 H 0.388048 0.374429 -0.009055 -0.000102 0.000754 -0.000007 9 C 0.047379 -0.009055 5.483374 0.395518 -0.041149 0.000054 10 H -0.011955 -0.000102 0.395518 0.412468 0.000054 0.000001 11 C -0.020855 0.000754 -0.041149 0.000054 5.483452 0.395519 12 H 0.000593 -0.000007 0.000054 0.000001 0.395519 0.412464 13 C -0.031925 -0.001201 0.266982 -0.031457 -0.061986 0.002132 14 H -0.003352 0.002414 -0.046015 -0.000993 0.002996 -0.000045 15 H 0.001583 0.000019 -0.051856 -0.001020 0.003450 -0.000017 16 C -0.005441 -0.000225 -0.062015 0.002133 0.267003 -0.031449 17 H 0.001097 -0.000145 0.002997 -0.000045 -0.046023 -0.000993 18 H 0.000032 0.000008 0.003450 -0.000017 -0.051852 -0.001019 19 C 0.140854 -0.022229 -0.016325 0.001456 0.001844 -0.000045 20 C -0.071528 0.002092 0.001843 -0.000045 -0.016334 0.001456 21 O -0.083340 -0.000966 -0.001873 0.002108 0.000004 0.000000 22 O 0.003747 -0.000002 0.000004 0.000000 -0.001873 0.002108 23 O -0.106669 0.001387 -0.001000 0.000036 -0.001000 0.000036 13 14 15 16 17 18 1 C -0.103358 0.003981 -0.001003 0.010141 -0.000346 0.000042 2 H 0.001771 -0.000021 -0.000041 0.000025 0.000001 -0.000005 3 C 0.010143 -0.000345 0.000042 -0.103365 0.003981 -0.001003 4 H 0.000025 0.000001 -0.000005 0.001771 -0.000021 -0.000041 5 C -0.005435 0.001097 0.000032 -0.031933 -0.003351 0.001583 6 H -0.000225 -0.000145 0.000008 -0.001202 0.002415 0.000019 7 C -0.031925 -0.003352 0.001583 -0.005441 0.001097 0.000032 8 H -0.001201 0.002414 0.000019 -0.000225 -0.000145 0.000008 9 C 0.266982 -0.046015 -0.051856 -0.062015 0.002997 0.003450 10 H -0.031457 -0.000993 -0.001020 0.002133 -0.000045 -0.000017 11 C -0.061986 0.002996 0.003450 0.267003 -0.046023 -0.051852 12 H 0.002132 -0.000045 -0.000017 -0.031449 -0.000993 -0.001019 13 C 5.441391 0.387063 0.396798 0.231162 -0.037059 -0.042569 14 H 0.387063 0.495917 -0.026089 -0.037058 -0.004336 0.002062 15 H 0.396798 -0.026089 0.473370 -0.042569 0.002062 -0.005572 16 C 0.231162 -0.037058 -0.042569 5.441390 0.387060 0.396792 17 H -0.037059 -0.004336 0.002062 0.387060 0.495931 -0.026086 18 H -0.042569 0.002062 -0.005572 0.396792 -0.026086 0.473369 19 C 0.000390 0.000054 -0.000021 -0.000004 0.000000 0.000002 20 C -0.000004 0.000000 0.000002 0.000391 0.000055 -0.000021 21 O 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 23 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 19 20 21 22 23 1 C -0.021876 0.002642 -0.001949 0.000119 0.002774 2 H 0.000659 0.000058 0.000295 0.000000 -0.000208 3 C 0.002642 -0.021884 0.000119 -0.001949 0.002774 4 H 0.000058 0.000660 0.000000 0.000296 -0.000208 5 C -0.071522 0.140783 0.003748 -0.083326 -0.106650 6 H 0.002091 -0.022233 -0.000002 -0.000966 0.001387 7 C 0.140854 -0.071528 -0.083340 0.003747 -0.106669 8 H -0.022229 0.002092 -0.000966 -0.000002 0.001387 9 C -0.016325 0.001843 -0.001873 0.000004 -0.001000 10 H 0.001456 -0.000045 0.002108 0.000000 0.000036 11 C 0.001844 -0.016334 0.000004 -0.001873 -0.001000 12 H -0.000045 0.001456 0.000000 0.002108 0.000036 13 C 0.000390 -0.000004 0.000014 0.000000 -0.000012 14 H 0.000054 0.000000 0.000001 0.000000 0.000000 15 H -0.000021 0.000002 0.000000 0.000000 0.000000 16 C -0.000004 0.000391 0.000000 0.000014 -0.000012 17 H 0.000000 0.000055 0.000000 0.000001 0.000000 18 H 0.000002 -0.000021 0.000000 0.000000 0.000000 19 C 4.384139 -0.082758 0.576651 -0.001265 0.189900 20 C -0.082758 4.384291 -0.001265 0.576619 0.189925 21 O 0.576651 -0.001265 8.142079 -0.000001 -0.045242 22 O -0.001265 0.576619 -0.000001 8.142090 -0.045230 23 O 0.189900 0.189925 -0.045242 -0.045230 8.630564 Mulliken charges: 1 1 C -0.227085 2 H 0.268254 3 C -0.227067 4 H 0.268253 5 C -0.366616 6 H 0.289019 7 C -0.366576 8 H 0.289000 9 C -0.250556 10 H 0.267356 11 C -0.250597 12 H 0.267357 13 C -0.422641 14 H 0.222814 15 H 0.250827 16 C -0.422610 17 H 0.222805 18 H 0.250826 19 C 0.915306 20 C 0.915255 21 O -0.590382 22 O -0.590385 23 O -0.712555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041169 3 C 0.041186 5 C -0.077596 7 C -0.077576 9 C 0.016800 11 C 0.016760 13 C 0.051000 16 C 0.051020 19 C 0.915306 20 C 0.915255 21 O -0.590382 22 O -0.590385 23 O -0.712555 APT charges: 1 1 C -0.135066 2 H 0.078239 3 C -0.135089 4 H 0.078242 5 C -0.115432 6 H 0.073811 7 C -0.115469 8 H 0.073794 9 C -0.004852 10 H 0.038538 11 C -0.004921 12 H 0.038559 13 C 0.079856 14 H -0.005785 15 H -0.002773 16 C 0.079840 17 H -0.005794 18 H -0.002773 19 C 1.195215 20 C 1.195142 21 O -0.769321 22 O -0.769267 23 O -0.864693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056827 3 C -0.056846 5 C -0.041621 7 C -0.041674 9 C 0.033686 11 C 0.033638 13 C 0.071298 16 C 0.071272 19 C 1.195215 20 C 1.195142 21 O -0.769321 22 O -0.769267 23 O -0.864693 Electronic spatial extent (au): = 1863.5588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3195 Y= 0.0005 Z= 2.2659 Tot= 6.7135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1145 YY= -85.0862 ZZ= -71.4834 XY= -0.0004 XZ= -0.4998 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5531 YY= -4.5248 ZZ= 9.0779 XY= -0.0004 XZ= -0.4998 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1180 YYY= 0.0069 ZZZ= -0.4068 XYY= 31.8093 XXY= -0.0069 XXZ= 12.6537 XZZ= -9.4480 YZZ= -0.0011 YYZ= 2.8888 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6516 YYYY= -860.8742 ZZZZ= -368.3875 XXXY= 0.0111 XXXZ= -4.7169 YYYX= -0.0067 YYYZ= 0.0041 ZZZX= 24.6961 ZZZY= 0.0029 XXYY= -394.5433 XXZZ= -276.8345 YYZZ= -179.7785 XXYZ= -0.0001 YYXZ= 2.3077 ZZXY= -0.0037 N-N= 8.246874195534D+02 E-N=-3.066526551913D+03 KE= 6.044490668571D+02 Exact polarizability: 93.863 -0.004 108.792 0.030 -0.001 82.190 Approx polarizability: 81.079 -0.006 119.004 -0.667 -0.001 88.447 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 --- -643.2919 -2.3300 -1.5619 -0.5572 -0.0008 -0.0007 Low frequencies --- -0.0003 64.9573 142.0379 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.7087653 27.4649298 8.8872508 Diagonal vibrational hyperpolarizability: 242.5517587 0.0472943 -9.4117025 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 -- -643.2919 64.9572 142.0379 Red. masses -- 7.6037 4.1870 7.2220 Frc consts -- 1.8539 0.0104 0.0858 IR Inten -- 36.5670 2.2402 0.6310 Raman Activ -- 83.7527 0.7506 2.3558 Depolar (P) -- 0.5918 0.7500 0.7500 Depolar (U) -- 0.7436 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.04 0.06 -0.15 0.05 0.07 0.09 -0.04 2 1 0.21 0.00 -0.14 0.11 -0.26 0.09 0.15 0.08 -0.09 3 6 -0.01 -0.09 -0.04 -0.06 -0.15 -0.05 -0.07 0.09 0.04 4 1 0.21 0.00 -0.14 -0.11 -0.26 -0.09 -0.15 0.08 0.09 5 6 0.26 0.11 -0.25 0.02 -0.06 0.03 0.02 -0.17 0.04 6 1 -0.21 -0.04 0.15 0.07 -0.11 0.04 0.02 -0.23 0.08 7 6 0.26 -0.11 -0.25 -0.02 -0.06 -0.03 -0.02 -0.17 -0.04 8 1 -0.21 0.04 0.15 -0.07 -0.11 -0.04 -0.02 -0.23 -0.09 9 6 -0.25 0.10 0.27 0.08 -0.03 0.12 0.12 0.07 -0.07 10 1 -0.11 0.06 0.11 0.16 -0.04 0.19 0.26 0.04 -0.15 11 6 -0.25 -0.10 0.27 -0.08 -0.03 -0.12 -0.12 0.07 0.07 12 1 -0.11 -0.06 0.11 -0.16 -0.04 -0.19 -0.26 0.04 0.15 13 6 0.01 0.00 0.01 0.00 0.11 0.13 0.02 0.13 0.03 14 1 0.12 0.01 0.01 -0.09 0.28 0.19 -0.08 0.16 0.03 15 1 -0.07 -0.03 -0.14 0.05 0.04 0.28 0.07 0.14 0.14 16 6 0.01 0.00 0.01 0.00 0.11 -0.13 -0.02 0.13 -0.03 17 1 0.12 -0.01 0.01 0.09 0.28 -0.19 0.08 0.16 -0.03 18 1 -0.07 0.03 -0.14 -0.05 0.04 -0.28 -0.07 0.14 -0.14 19 6 0.02 -0.01 0.00 -0.02 0.02 -0.09 -0.12 -0.08 0.03 20 6 0.02 0.01 0.00 0.02 0.02 0.09 0.11 -0.08 -0.03 21 8 -0.02 0.00 0.00 -0.03 0.05 -0.18 -0.33 -0.02 0.15 22 8 -0.02 0.00 0.00 0.03 0.05 0.18 0.32 -0.02 -0.15 23 8 0.01 0.00 0.03 0.00 0.07 0.00 0.00 -0.03 0.00 4 5 6 A A A Frequencies -- 152.5029 191.6551 200.5465 Red. masses -- 6.9910 14.8749 2.2411 Frc consts -- 0.0958 0.3219 0.0531 IR Inten -- 6.0871 1.0186 0.8966 Raman Activ -- 0.7445 0.2310 0.6872 Depolar (P) -- 0.2359 0.3733 0.7500 Depolar (U) -- 0.3817 0.5437 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 -0.10 0.08 0.00 -0.02 -0.01 0.08 -0.01 2 1 0.35 0.00 -0.17 0.10 -0.01 -0.04 0.01 0.10 -0.03 3 6 0.25 0.00 -0.10 0.08 0.00 -0.02 0.01 0.08 0.01 4 1 0.35 0.00 -0.17 0.10 0.01 -0.04 -0.01 0.10 0.03 5 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 -0.01 0.01 6 1 0.06 -0.01 -0.17 0.08 0.01 -0.10 0.01 -0.02 0.01 7 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 -0.01 -0.01 8 1 0.06 0.01 -0.17 0.08 -0.01 -0.10 -0.01 -0.02 -0.01 9 6 0.14 -0.01 -0.06 0.03 0.00 0.00 -0.09 0.05 0.01 10 1 0.16 -0.01 -0.09 0.00 0.01 0.00 -0.12 0.05 -0.03 11 6 0.14 0.01 -0.06 0.03 0.00 0.00 0.09 0.05 -0.01 12 1 0.16 0.01 -0.09 0.00 -0.01 0.00 0.12 0.05 0.03 13 6 0.05 0.00 0.07 0.01 0.00 0.03 -0.13 -0.02 0.13 14 1 -0.06 0.00 0.06 -0.02 0.00 0.03 -0.39 0.14 0.18 15 1 0.10 0.00 0.17 0.02 0.00 0.06 -0.11 -0.25 0.37 16 6 0.05 0.00 0.07 0.01 0.00 0.03 0.13 -0.02 -0.13 17 1 -0.06 0.00 0.06 -0.02 0.00 0.03 0.39 0.14 -0.18 18 1 0.10 0.00 0.17 0.02 0.00 0.06 0.11 -0.25 -0.37 19 6 -0.11 0.01 0.01 -0.09 -0.01 0.05 0.00 -0.03 0.00 20 6 -0.11 -0.01 0.01 -0.09 0.01 0.05 0.00 -0.03 0.00 21 8 -0.22 0.02 0.16 0.24 -0.07 -0.28 0.02 -0.04 0.01 22 8 -0.23 -0.02 0.16 0.24 0.07 -0.28 -0.02 -0.04 -0.01 23 8 -0.17 0.00 0.06 -0.55 0.00 0.55 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 260.7306 262.9455 405.1985 Red. masses -- 3.6177 3.9816 3.3761 Frc consts -- 0.1449 0.1622 0.3266 IR Inten -- 1.0007 4.2621 0.7861 Raman Activ -- 1.6006 4.9921 12.0057 Depolar (P) -- 0.7500 0.6498 0.4775 Depolar (U) -- 0.8571 0.7878 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 2 1 0.21 -0.01 -0.15 -0.18 0.00 0.24 0.34 0.01 -0.21 3 6 -0.11 -0.01 0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 4 1 -0.20 -0.01 0.15 -0.18 0.00 0.24 0.34 -0.01 -0.21 5 6 0.03 0.07 -0.05 -0.04 0.01 -0.03 -0.09 0.01 0.16 6 1 -0.03 0.08 -0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 7 6 -0.03 0.07 0.05 -0.04 -0.01 -0.02 -0.09 -0.01 0.16 8 1 0.03 0.08 0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 9 6 0.19 -0.09 -0.16 0.08 0.00 0.10 -0.10 0.02 0.05 10 1 0.22 -0.10 -0.24 0.11 0.00 0.12 -0.17 0.03 0.09 11 6 -0.19 -0.09 0.16 0.08 0.00 0.10 -0.10 -0.02 0.05 12 1 -0.22 -0.10 0.23 0.10 0.00 0.12 -0.17 -0.03 0.09 13 6 0.00 -0.08 0.06 0.23 0.00 -0.09 0.03 -0.01 -0.11 14 1 -0.25 -0.01 0.07 0.39 0.00 -0.08 0.22 -0.01 -0.10 15 1 0.11 -0.11 0.33 0.15 -0.01 -0.26 -0.06 0.01 -0.30 16 6 0.00 -0.08 -0.06 0.23 0.00 -0.09 0.03 0.01 -0.11 17 1 0.25 -0.01 -0.07 0.40 0.00 -0.08 0.22 0.01 -0.10 18 1 -0.11 -0.11 -0.32 0.14 0.01 -0.26 -0.06 -0.01 -0.30 19 6 0.04 0.05 0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 20 6 -0.04 0.05 -0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 21 8 0.06 0.04 0.03 -0.10 0.02 -0.07 -0.03 0.02 -0.05 22 8 -0.06 0.04 -0.03 -0.10 -0.02 -0.07 -0.03 -0.02 -0.05 23 8 0.00 0.04 0.00 -0.06 0.00 -0.02 0.05 0.00 0.02 10 11 12 A A A Frequencies -- 438.4287 492.1750 594.3260 Red. masses -- 9.3405 6.0662 5.4975 Frc consts -- 1.0578 0.8658 1.1441 IR Inten -- 13.0836 1.9520 1.4404 Raman Activ -- 1.2372 9.6678 2.2562 Depolar (P) -- 0.7460 0.7500 0.7500 Depolar (U) -- 0.8546 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.02 0.07 -0.01 0.00 0.06 0.18 0.18 2 1 0.09 0.01 -0.01 0.15 -0.06 -0.02 0.00 0.04 0.31 3 6 0.06 0.00 0.02 -0.07 -0.01 0.00 -0.06 0.18 -0.18 4 1 0.09 -0.01 -0.01 -0.15 -0.06 0.02 0.00 0.04 -0.31 5 6 -0.18 -0.03 -0.08 -0.22 -0.04 0.30 -0.05 0.06 -0.05 6 1 -0.27 0.01 -0.07 -0.19 -0.20 0.41 -0.09 0.16 -0.11 7 6 -0.18 0.03 -0.09 0.22 -0.04 -0.30 0.05 0.06 0.05 8 1 -0.27 -0.01 -0.07 0.19 -0.20 -0.41 0.09 0.16 0.11 9 6 -0.04 0.00 0.07 0.00 -0.01 0.05 0.11 0.06 0.12 10 1 -0.12 0.02 0.12 0.00 -0.02 0.00 -0.08 0.08 -0.07 11 6 -0.04 0.00 0.07 0.00 -0.01 -0.05 -0.11 0.06 -0.12 12 1 -0.12 -0.02 0.12 0.00 -0.02 0.00 0.08 0.08 0.07 13 6 0.05 0.00 -0.06 0.03 -0.07 0.02 0.16 -0.20 0.10 14 1 0.20 0.00 -0.06 0.05 -0.06 0.03 0.20 -0.15 0.13 15 1 -0.02 0.00 -0.21 0.03 -0.07 0.01 0.18 -0.13 0.08 16 6 0.05 0.00 -0.06 -0.03 -0.07 -0.02 -0.16 -0.20 -0.10 17 1 0.20 0.00 -0.06 -0.05 -0.06 -0.03 -0.20 -0.15 -0.13 18 1 -0.02 0.00 -0.21 -0.03 -0.07 -0.01 -0.18 -0.13 -0.08 19 6 -0.08 -0.01 -0.09 0.12 0.07 -0.16 0.02 -0.05 0.03 20 6 -0.08 0.02 -0.09 -0.12 0.07 0.16 -0.02 -0.05 -0.03 21 8 0.25 -0.22 0.25 0.03 0.04 0.14 -0.08 0.00 -0.06 22 8 0.25 0.22 0.25 -0.03 0.04 -0.14 0.08 0.00 0.06 23 8 -0.21 0.00 -0.24 0.00 0.06 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 618.4575 636.1711 649.5976 Red. masses -- 2.7265 5.6508 4.4126 Frc consts -- 0.6144 1.3474 1.0971 IR Inten -- 0.1323 0.0793 5.3408 Raman Activ -- 3.7667 13.8047 2.0703 Depolar (P) -- 0.7500 0.2682 0.7500 Depolar (U) -- 0.8571 0.4230 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.02 -0.10 -0.12 0.03 -0.20 -0.12 -0.06 -0.02 2 1 0.48 -0.07 -0.27 -0.04 -0.20 -0.09 -0.25 0.02 0.02 3 6 -0.20 -0.02 0.10 -0.12 -0.03 -0.20 0.12 -0.06 0.02 4 1 -0.48 -0.07 0.27 -0.04 0.20 -0.09 0.25 0.02 -0.02 5 6 -0.05 0.05 -0.03 -0.06 0.02 0.06 -0.19 0.12 0.01 6 1 -0.05 0.14 -0.11 -0.14 -0.01 0.14 -0.38 0.28 -0.03 7 6 0.05 0.05 0.03 -0.06 -0.02 0.06 0.19 0.12 -0.01 8 1 0.05 0.14 0.11 -0.14 0.01 0.14 0.38 0.28 0.03 9 6 -0.10 0.03 0.06 0.03 0.29 -0.02 0.01 -0.04 -0.08 10 1 -0.03 0.02 0.02 0.17 0.27 -0.05 0.02 -0.03 0.03 11 6 0.10 0.03 -0.06 0.03 -0.29 -0.02 -0.01 -0.04 0.08 12 1 0.03 0.02 -0.02 0.17 -0.27 -0.05 -0.02 -0.03 -0.03 13 6 -0.03 -0.01 -0.01 0.16 0.06 0.12 -0.04 0.05 -0.02 14 1 0.14 -0.05 -0.02 -0.09 -0.02 0.08 -0.19 0.07 -0.02 15 1 -0.13 -0.02 -0.21 0.15 -0.11 0.22 0.02 0.02 0.14 16 6 0.04 -0.01 0.02 0.16 -0.06 0.12 0.04 0.05 0.02 17 1 -0.14 -0.05 0.02 -0.09 0.02 0.08 0.19 0.07 0.02 18 1 0.13 -0.02 0.21 0.15 0.11 0.22 -0.02 0.02 -0.14 19 6 0.02 -0.03 0.04 -0.04 -0.05 0.04 0.15 -0.09 0.04 20 6 -0.02 -0.03 -0.04 -0.04 0.05 0.04 -0.15 -0.09 -0.04 21 8 -0.04 0.01 -0.04 0.00 -0.07 -0.01 -0.13 0.04 -0.08 22 8 0.04 0.01 0.04 0.00 0.07 -0.01 0.13 0.04 0.08 23 8 0.00 -0.04 0.00 0.03 0.00 -0.01 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 684.6316 799.7727 815.9990 Red. masses -- 10.3722 8.4737 3.2269 Frc consts -- 2.8644 3.1934 1.2660 IR Inten -- 2.7244 15.0854 59.4280 Raman Activ -- 11.0846 0.5312 2.4687 Depolar (P) -- 0.1365 0.7500 0.3549 Depolar (U) -- 0.2403 0.8571 0.5239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 0.01 -0.03 -0.02 -0.04 0.01 0.01 2 1 -0.05 -0.07 0.01 0.03 -0.03 -0.04 0.22 -0.04 -0.14 3 6 -0.02 0.00 -0.06 -0.01 -0.03 0.02 -0.04 -0.01 0.01 4 1 -0.05 0.07 0.01 -0.03 -0.03 0.04 0.22 0.04 -0.14 5 6 0.00 -0.05 0.05 0.13 0.36 0.14 -0.04 0.01 0.04 6 1 -0.21 0.22 -0.07 0.04 0.31 0.24 -0.42 -0.03 0.29 7 6 0.00 0.05 0.05 -0.13 0.36 -0.14 -0.04 -0.01 0.05 8 1 -0.21 -0.22 -0.07 -0.04 0.31 -0.24 -0.42 0.03 0.29 9 6 -0.02 0.11 0.01 0.02 0.00 -0.02 0.01 0.00 0.00 10 1 -0.11 0.14 0.11 -0.07 0.02 0.09 0.22 -0.05 -0.12 11 6 -0.02 -0.11 0.01 -0.02 0.00 0.02 0.01 0.00 0.00 12 1 -0.11 -0.14 0.11 0.07 0.02 -0.09 0.22 0.05 -0.12 13 6 0.04 0.02 0.03 0.00 0.00 -0.02 -0.02 0.03 -0.01 14 1 0.01 -0.02 0.01 -0.05 -0.02 -0.02 0.02 0.01 -0.02 15 1 0.01 -0.02 0.00 0.03 0.00 0.03 -0.03 0.03 -0.04 16 6 0.04 -0.02 0.03 0.00 0.00 0.02 -0.02 -0.03 -0.01 17 1 0.01 0.02 0.01 0.05 -0.02 0.02 0.02 -0.01 -0.02 18 1 0.01 0.02 0.00 -0.03 0.00 -0.03 -0.03 -0.03 -0.04 19 6 0.04 0.35 -0.07 -0.17 -0.04 -0.26 0.18 -0.04 -0.20 20 6 0.04 -0.35 -0.07 0.17 -0.04 0.26 0.18 0.04 -0.20 21 8 0.10 0.39 0.07 -0.08 -0.22 -0.01 -0.05 -0.01 0.05 22 8 0.10 -0.39 0.07 0.08 -0.22 0.01 -0.05 0.01 0.05 23 8 -0.23 0.00 -0.12 0.00 -0.03 0.00 -0.05 0.00 0.13 19 20 21 A A A Frequencies -- 832.0339 844.5738 862.1171 Red. masses -- 1.4308 7.7657 3.5198 Frc consts -- 0.5836 3.2637 1.5414 IR Inten -- 20.7776 0.2420 2.6924 Raman Activ -- 8.0219 13.4968 19.8699 Depolar (P) -- 0.2259 0.7500 0.0035 Depolar (U) -- 0.3685 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 0.00 -0.02 -0.02 0.04 0.00 0.07 2 1 0.35 -0.02 -0.22 -0.04 0.00 0.00 0.08 -0.09 0.11 3 6 -0.05 -0.02 0.03 0.00 -0.02 0.02 0.04 0.00 0.07 4 1 0.35 0.02 -0.22 0.04 0.00 0.00 0.08 0.09 0.11 5 6 0.02 0.03 0.01 -0.15 0.02 0.19 0.00 -0.02 -0.01 6 1 -0.16 0.01 0.12 -0.33 0.05 0.27 0.23 0.03 -0.18 7 6 0.02 -0.03 0.01 0.15 0.02 -0.19 0.00 0.02 -0.01 8 1 -0.16 -0.01 0.12 0.33 0.05 -0.27 0.23 -0.03 -0.18 9 6 0.01 -0.05 -0.01 0.01 -0.01 -0.01 0.08 0.16 0.06 10 1 0.41 -0.13 -0.29 0.00 -0.01 0.00 0.31 0.14 0.14 11 6 0.01 0.05 -0.01 -0.01 -0.01 0.01 0.08 -0.16 0.06 12 1 0.41 0.13 -0.29 0.00 -0.01 0.01 0.31 -0.14 0.14 13 6 0.00 0.02 -0.01 0.03 0.00 0.00 -0.15 0.20 -0.10 14 1 0.00 0.04 0.00 -0.04 0.02 0.01 -0.03 0.16 -0.11 15 1 0.00 0.00 0.01 0.07 0.01 0.08 -0.18 0.21 -0.16 16 6 0.00 -0.02 -0.01 -0.03 0.00 0.00 -0.15 -0.20 -0.10 17 1 0.00 -0.04 0.00 0.04 0.02 -0.01 -0.03 -0.16 -0.11 18 1 0.00 0.00 0.01 -0.07 0.01 -0.08 -0.18 -0.21 -0.16 19 6 -0.06 0.02 0.06 -0.34 0.04 0.32 0.00 0.00 0.00 20 6 -0.06 -0.02 0.06 0.34 0.04 -0.32 0.00 0.00 0.00 21 8 0.03 0.01 -0.01 0.08 -0.04 -0.09 0.00 0.00 0.00 22 8 0.03 -0.01 -0.01 -0.08 -0.04 0.09 0.00 0.00 0.00 23 8 0.00 0.00 -0.05 0.00 0.01 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 886.8712 932.1695 952.8838 Red. masses -- 1.2229 7.8966 1.7308 Frc consts -- 0.5667 4.0428 0.9259 IR Inten -- 24.0998 1.4305 7.0697 Raman Activ -- 5.7930 5.1587 3.1865 Depolar (P) -- 0.6525 0.6500 0.7500 Depolar (U) -- 0.7897 0.7878 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.11 2 1 0.11 -0.06 -0.07 -0.01 0.01 0.00 0.19 -0.10 0.05 3 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.03 -0.11 4 1 0.11 0.06 -0.07 -0.01 -0.01 0.00 -0.19 -0.10 -0.05 5 6 0.00 -0.01 0.00 0.29 0.02 0.28 -0.01 0.02 0.01 6 1 0.21 0.03 -0.15 0.38 0.18 0.13 -0.02 0.02 0.02 7 6 0.00 0.01 0.00 0.29 -0.02 0.28 0.01 0.02 -0.01 8 1 0.21 -0.03 -0.15 0.38 -0.18 0.13 0.03 0.02 -0.02 9 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.02 0.02 10 1 0.04 0.00 -0.08 -0.05 0.01 0.03 0.48 -0.11 -0.29 11 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.02 12 1 0.04 0.00 -0.08 -0.05 -0.01 0.03 -0.48 -0.11 0.29 13 6 -0.02 -0.02 0.08 -0.01 0.00 -0.01 -0.13 0.01 -0.03 14 1 0.35 -0.33 -0.02 -0.09 0.07 0.01 0.02 -0.08 -0.06 15 1 -0.10 0.24 -0.31 0.02 -0.04 0.09 -0.20 -0.04 -0.18 16 6 -0.02 0.02 0.08 -0.01 0.00 -0.01 0.13 0.00 0.03 17 1 0.35 0.33 -0.02 -0.09 -0.07 0.01 -0.02 -0.08 0.06 18 1 -0.10 -0.24 -0.31 0.02 0.04 0.09 0.20 -0.04 0.18 19 6 0.01 0.00 -0.01 0.01 -0.07 -0.09 -0.01 0.00 0.01 20 6 0.01 0.00 -0.01 0.01 0.07 -0.09 0.01 0.00 -0.01 21 8 0.00 0.00 0.00 -0.07 -0.09 -0.03 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.07 0.09 -0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 960.9854 962.0227 1014.1441 Red. masses -- 2.3745 1.2661 7.5463 Frc consts -- 1.2920 0.6904 4.5728 IR Inten -- 0.6166 69.5330 95.4507 Raman Activ -- 3.0366 10.5369 0.2234 Depolar (P) -- 0.7500 0.4152 0.7500 Depolar (U) -- 0.8571 0.5867 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.01 -0.04 -0.01 0.03 0.02 0.01 0.01 2 1 -0.12 -0.20 0.21 0.32 -0.06 -0.19 0.02 0.02 0.01 3 6 -0.04 -0.07 0.01 -0.04 0.01 0.03 -0.02 0.01 -0.01 4 1 0.12 -0.20 -0.21 0.32 0.06 -0.19 -0.02 0.02 -0.01 5 6 0.02 -0.01 0.00 -0.03 -0.02 0.00 0.15 0.05 0.12 6 1 -0.04 -0.06 0.08 0.37 0.08 -0.32 0.26 -0.27 0.34 7 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 -0.15 0.05 -0.12 8 1 0.04 -0.06 -0.08 0.37 -0.08 -0.32 -0.26 -0.27 -0.34 9 6 0.10 0.16 0.01 -0.05 0.00 0.01 -0.01 -0.03 0.00 10 1 -0.09 0.22 0.31 -0.04 0.00 0.02 -0.05 -0.03 -0.03 11 6 -0.10 0.16 -0.01 -0.05 0.00 0.01 0.01 -0.03 0.00 12 1 0.08 0.22 -0.31 -0.04 0.00 0.02 0.05 -0.03 0.03 13 6 -0.08 -0.05 -0.09 0.05 0.00 -0.01 0.00 0.01 0.01 14 1 -0.27 -0.21 -0.16 -0.09 0.17 0.05 0.06 0.02 0.02 15 1 -0.07 -0.17 0.00 0.03 -0.20 0.12 -0.01 0.04 -0.04 16 6 0.08 -0.05 0.09 0.05 0.00 -0.01 0.00 0.01 -0.01 17 1 0.27 -0.21 0.16 -0.09 -0.17 0.05 -0.06 0.02 -0.02 18 1 0.07 -0.17 0.00 0.03 0.20 0.12 0.01 0.04 0.04 19 6 0.01 0.00 0.02 0.02 0.00 -0.03 0.01 0.12 0.03 20 6 -0.01 0.00 -0.02 0.02 0.00 -0.03 -0.01 0.12 -0.03 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.17 -0.03 22 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.17 0.03 23 8 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 -0.54 0.00 28 29 30 A A A Frequencies -- 1072.4888 1073.5690 1105.5316 Red. masses -- 2.8714 1.5569 2.1421 Frc consts -- 1.9459 1.0572 1.5425 IR Inten -- 9.6902 16.0088 31.0175 Raman Activ -- 8.8641 8.9936 0.0224 Depolar (P) -- 0.2973 0.7500 0.7499 Depolar (U) -- 0.4583 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.12 -0.10 -0.05 -0.03 -0.03 0.13 0.05 0.04 2 1 -0.04 -0.13 -0.13 0.07 -0.03 -0.12 -0.32 0.11 0.32 3 6 -0.05 0.13 -0.10 0.05 -0.03 0.03 -0.13 0.05 -0.04 4 1 -0.04 0.13 -0.13 -0.07 -0.03 0.12 0.32 0.11 -0.32 5 6 0.01 -0.01 -0.01 -0.07 -0.01 0.01 -0.07 -0.02 0.00 6 1 -0.02 -0.08 0.07 0.38 0.15 -0.39 0.22 0.14 -0.30 7 6 0.01 0.01 -0.01 0.07 -0.01 -0.01 0.07 -0.02 0.00 8 1 -0.02 0.08 0.07 -0.38 0.15 0.39 -0.22 0.14 0.30 9 6 -0.01 -0.14 0.02 -0.01 0.06 0.02 0.01 -0.11 0.00 10 1 -0.04 -0.11 0.44 0.28 0.01 -0.09 -0.21 -0.07 0.07 11 6 -0.01 0.14 0.02 0.01 0.06 -0.02 -0.01 -0.11 0.00 12 1 -0.04 0.11 0.44 -0.28 0.01 0.09 0.21 -0.07 -0.07 13 6 0.04 0.18 0.05 0.05 -0.03 -0.02 -0.06 0.04 -0.07 14 1 0.19 0.24 0.08 -0.15 -0.03 -0.03 -0.10 0.06 -0.07 15 1 0.05 0.25 0.03 0.10 -0.06 0.12 -0.01 0.06 0.03 16 6 0.04 -0.18 0.05 -0.05 -0.03 0.02 0.06 0.04 0.07 17 1 0.19 -0.24 0.08 0.15 -0.03 0.03 0.10 0.06 0.07 18 1 0.05 -0.25 0.03 -0.10 -0.06 -0.12 0.01 0.06 -0.03 19 6 0.00 0.00 0.01 -0.05 0.03 -0.04 -0.04 0.03 -0.04 20 6 0.00 0.00 0.01 0.05 0.03 0.04 0.04 0.03 0.04 21 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.03 0.00 31 32 33 A A A Frequencies -- 1119.9472 1148.3957 1164.4423 Red. masses -- 1.3558 1.5188 1.4038 Frc consts -- 1.0019 1.1801 1.1215 IR Inten -- 5.4651 0.3516 18.3194 Raman Activ -- 1.4144 0.9221 18.1553 Depolar (P) -- 0.1764 0.7500 0.3004 Depolar (U) -- 0.2999 0.8571 0.4620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.03 0.03 0.08 -0.02 -0.02 -0.01 2 1 0.33 -0.14 -0.15 0.45 -0.07 -0.18 0.09 -0.10 -0.04 3 6 -0.05 0.01 0.03 0.03 0.03 -0.08 -0.02 0.02 -0.01 4 1 0.33 0.14 -0.15 -0.45 -0.07 0.18 0.09 0.10 -0.04 5 6 0.02 -0.04 -0.02 -0.01 -0.02 -0.03 0.03 0.07 0.02 6 1 -0.04 -0.27 0.21 -0.17 0.01 0.04 -0.25 0.54 -0.22 7 6 0.02 0.04 -0.02 0.01 -0.02 0.03 0.03 -0.07 0.02 8 1 -0.04 0.27 0.21 0.17 0.01 -0.04 -0.25 -0.54 -0.22 9 6 0.07 0.02 -0.02 0.00 -0.04 0.00 0.05 -0.01 0.01 10 1 -0.30 0.11 0.29 -0.24 0.01 0.13 -0.09 0.03 0.20 11 6 0.07 -0.02 -0.02 0.00 -0.04 0.00 0.05 0.01 0.01 12 1 -0.30 -0.11 0.29 0.24 0.01 -0.13 -0.09 -0.03 0.20 13 6 -0.02 -0.05 -0.02 0.02 0.02 -0.10 -0.02 -0.03 -0.02 14 1 -0.08 -0.12 -0.05 -0.25 0.07 -0.08 -0.04 -0.07 -0.03 15 1 0.02 0.03 0.01 0.14 -0.03 0.20 0.02 0.05 0.01 16 6 -0.02 0.05 -0.02 -0.02 0.02 0.10 -0.02 0.03 -0.02 17 1 -0.08 0.12 -0.05 0.25 0.07 0.08 -0.04 0.07 -0.03 18 1 0.02 -0.03 0.01 -0.14 -0.03 -0.20 0.02 -0.05 0.01 19 6 0.00 0.00 0.02 -0.02 0.02 -0.02 -0.05 0.02 -0.03 20 6 0.00 0.00 0.02 0.02 0.02 0.02 -0.05 -0.02 -0.03 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 23 8 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.05 0.00 0.04 34 35 36 A A A Frequencies -- 1167.2705 1181.7637 1185.9999 Red. masses -- 2.4022 1.8471 1.6201 Frc consts -- 1.9284 1.5199 1.3427 IR Inten -- 64.7957 1.5910 1.9220 Raman Activ -- 0.9687 9.7882 1.3220 Depolar (P) -- 0.7496 0.3953 0.7500 Depolar (U) -- 0.8569 0.5666 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 0.11 0.07 -0.06 0.01 0.02 2 1 0.11 0.01 -0.04 0.08 0.37 -0.15 0.23 -0.03 -0.16 3 6 0.00 0.02 -0.03 0.00 -0.11 0.07 0.06 0.01 -0.02 4 1 -0.11 0.01 0.04 0.08 -0.37 -0.15 -0.23 -0.03 0.16 5 6 0.05 0.05 0.12 0.01 0.01 0.00 -0.04 -0.01 0.02 6 1 0.61 -0.14 -0.02 -0.09 0.10 -0.01 0.20 0.07 -0.19 7 6 -0.05 0.05 -0.12 0.01 -0.01 0.00 0.04 -0.01 -0.02 8 1 -0.60 -0.14 0.02 -0.09 -0.10 -0.01 -0.20 0.08 0.18 9 6 -0.01 -0.03 0.01 -0.01 0.01 -0.08 0.09 -0.01 -0.05 10 1 -0.06 -0.02 0.05 -0.42 0.07 -0.11 -0.32 0.08 0.24 11 6 0.01 -0.03 -0.01 -0.01 -0.01 -0.08 -0.09 -0.01 0.05 12 1 0.06 -0.02 -0.05 -0.42 -0.07 -0.11 0.32 0.08 -0.24 13 6 0.02 0.01 -0.05 0.03 0.11 0.03 -0.07 0.00 0.08 14 1 -0.14 0.04 -0.04 0.07 0.08 0.02 0.23 -0.11 0.04 15 1 0.07 -0.01 0.08 0.09 0.25 0.04 -0.16 0.09 -0.21 16 6 -0.02 0.01 0.05 0.03 -0.11 0.03 0.07 0.00 -0.08 17 1 0.14 0.03 0.04 0.07 -0.08 0.02 -0.23 -0.11 -0.04 18 1 -0.07 -0.01 -0.08 0.09 -0.25 0.04 0.16 0.09 0.21 19 6 0.10 -0.09 0.12 -0.01 0.01 0.00 -0.01 0.01 0.00 20 6 -0.10 -0.09 -0.12 -0.01 -0.01 0.00 0.01 0.01 0.00 21 8 -0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.09 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1301.8393 1310.5716 1324.9316 Red. masses -- 1.2274 2.4186 1.4286 Frc consts -- 1.2257 2.4475 1.4776 IR Inten -- 1.7895 234.2876 85.0953 Raman Activ -- 12.0451 49.5784 2.7442 Depolar (P) -- 0.7500 0.2578 0.2455 Depolar (U) -- 0.8571 0.4099 0.3942 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 -0.02 0.04 -0.02 0.00 0.02 -0.01 2 1 0.07 -0.35 0.21 -0.06 0.37 -0.22 -0.09 0.38 -0.20 3 6 -0.01 -0.04 -0.03 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 4 1 -0.07 -0.35 -0.21 -0.06 -0.37 -0.22 -0.09 -0.38 -0.20 5 6 -0.01 0.00 0.00 -0.07 0.05 -0.03 0.02 -0.02 0.03 6 1 0.05 0.01 -0.03 -0.02 0.17 -0.16 0.14 -0.14 0.06 7 6 0.01 0.00 0.00 -0.07 -0.05 -0.03 0.02 0.02 0.03 8 1 -0.05 0.01 0.03 -0.02 -0.17 -0.16 0.14 0.14 0.06 9 6 -0.03 0.04 -0.06 0.02 -0.01 0.03 -0.01 0.00 0.01 10 1 -0.29 0.06 -0.46 0.18 -0.02 0.31 0.26 -0.02 0.29 11 6 0.03 0.04 0.06 0.02 0.01 0.03 -0.01 0.00 0.01 12 1 0.29 0.06 0.46 0.18 0.02 0.31 0.26 0.02 0.29 13 6 0.01 0.01 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 14 1 0.02 0.03 0.02 -0.11 -0.19 -0.08 -0.14 -0.25 -0.10 15 1 0.03 0.09 0.00 0.05 0.05 0.04 0.02 -0.02 0.03 16 6 -0.01 0.01 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 17 1 -0.02 0.04 -0.02 -0.11 0.19 -0.08 -0.14 0.25 -0.10 18 1 -0.03 0.09 0.00 0.05 -0.05 0.04 0.02 0.02 0.03 19 6 0.00 0.00 0.00 0.14 -0.07 0.12 -0.08 0.04 -0.08 20 6 0.00 0.00 0.00 0.14 0.07 0.12 -0.08 -0.04 -0.08 21 8 0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 22 8 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.01 0.01 23 8 0.00 0.00 0.00 -0.09 0.00 -0.08 0.05 0.00 0.05 40 41 42 A A A Frequencies -- 1381.9658 1411.6092 1430.0292 Red. masses -- 1.1093 1.7967 1.0827 Frc consts -- 1.2482 2.1094 1.3045 IR Inten -- 4.0235 17.9393 1.2362 Raman Activ -- 10.0030 39.7060 5.5585 Depolar (P) -- 0.6898 0.2819 0.7500 Depolar (U) -- 0.8165 0.4398 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.07 -0.07 -0.01 0.00 -0.01 2 1 0.02 -0.16 0.09 -0.05 0.13 -0.10 0.00 -0.03 0.01 3 6 0.01 0.01 0.00 -0.04 -0.07 -0.07 0.01 0.00 0.01 4 1 0.02 0.16 0.09 -0.05 -0.13 -0.10 0.00 -0.03 -0.01 5 6 -0.02 0.01 0.01 -0.02 0.03 0.02 0.00 -0.01 0.01 6 1 0.09 -0.04 -0.01 0.18 -0.10 0.02 0.00 0.06 -0.04 7 6 -0.02 -0.01 0.01 -0.02 -0.03 0.02 0.00 -0.01 -0.01 8 1 0.09 0.04 -0.01 0.18 0.10 0.02 0.00 0.06 0.04 9 6 -0.03 -0.01 0.03 0.08 0.00 0.07 0.02 0.00 -0.02 10 1 -0.01 -0.03 -0.14 -0.02 0.00 -0.04 -0.03 0.01 -0.01 11 6 -0.03 0.01 0.03 0.08 0.00 0.07 -0.02 0.00 0.02 12 1 -0.01 0.03 -0.14 -0.02 0.00 -0.04 0.03 0.01 0.01 13 6 0.02 0.00 -0.04 -0.05 -0.09 -0.02 0.03 0.00 -0.04 14 1 -0.18 -0.22 -0.13 0.26 0.44 0.19 0.13 0.45 0.13 15 1 0.30 0.43 0.23 0.12 0.25 0.09 -0.18 -0.45 -0.12 16 6 0.02 0.00 -0.04 -0.05 0.09 -0.02 -0.03 0.00 0.04 17 1 -0.18 0.22 -0.13 0.26 -0.44 0.19 -0.14 0.45 -0.13 18 1 0.30 -0.43 0.23 0.12 -0.25 0.09 0.18 -0.45 0.12 19 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.00 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 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1456.9967 1517.2668 1533.1919 Red. masses -- 1.6118 1.3734 1.4124 Frc consts -- 2.0160 1.8628 1.9561 IR Inten -- 0.0003 5.6829 2.7784 Raman Activ -- 0.5623 0.2050 0.5693 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.06 0.01 2 1 0.01 -0.02 0.01 -0.02 0.11 -0.04 -0.09 0.42 -0.26 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.06 -0.01 4 1 -0.01 -0.02 -0.01 0.02 0.11 0.04 0.09 0.42 0.26 5 6 0.10 -0.07 0.10 -0.01 0.00 -0.01 0.01 0.00 0.01 6 1 -0.26 0.58 -0.24 0.01 -0.02 0.01 -0.02 0.02 0.00 7 6 -0.10 -0.07 -0.10 0.01 0.00 0.01 -0.01 0.00 -0.01 8 1 0.26 0.58 0.24 -0.01 -0.02 -0.01 0.02 0.02 0.00 9 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 0.08 10 1 0.02 0.00 0.00 -0.09 -0.02 -0.11 -0.25 0.03 -0.39 11 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 -0.08 12 1 -0.02 0.00 0.00 0.09 -0.02 0.11 0.25 0.03 0.39 13 6 0.01 0.01 0.01 0.07 0.09 0.05 -0.04 -0.01 -0.03 14 1 -0.03 -0.08 -0.03 -0.21 -0.40 -0.15 0.03 0.07 0.00 15 1 0.02 0.03 0.01 -0.20 -0.41 -0.14 0.03 0.06 0.05 16 6 -0.01 0.01 -0.01 -0.07 0.09 -0.05 0.04 -0.01 0.03 17 1 0.03 -0.08 0.03 0.21 -0.40 0.15 -0.03 0.07 0.00 18 1 -0.02 0.03 -0.01 0.20 -0.41 0.14 -0.03 0.06 -0.05 19 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1549.2007 1606.6080 1653.2284 Red. masses -- 2.4016 1.7325 1.1183 Frc consts -- 3.3960 2.6347 1.8008 IR Inten -- 40.8442 5.1549 7.5724 Raman Activ -- 84.6335 2.3621 19.2130 Depolar (P) -- 0.3085 0.7364 0.7500 Depolar (U) -- 0.4716 0.8482 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.04 0.02 0.09 0.03 0.01 -0.02 0.03 2 1 0.02 -0.18 0.12 0.10 -0.26 0.24 -0.01 0.09 -0.03 3 6 -0.01 -0.08 -0.04 0.02 -0.09 0.03 -0.01 -0.02 -0.03 4 1 0.02 0.18 0.12 0.10 0.25 0.24 0.01 0.10 0.03 5 6 -0.04 0.19 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 6 1 0.32 -0.15 0.13 0.04 -0.03 0.05 -0.01 0.00 0.00 7 6 -0.04 -0.19 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 8 1 0.32 0.15 0.13 0.04 0.03 0.05 0.01 0.00 0.00 9 6 0.06 -0.06 0.03 -0.07 0.00 -0.11 0.00 0.01 -0.02 10 1 -0.21 -0.04 -0.07 0.28 0.00 0.44 0.02 0.01 0.03 11 6 0.06 0.06 0.03 -0.07 0.00 -0.11 0.00 0.01 0.02 12 1 -0.21 0.04 -0.07 0.28 0.00 0.44 -0.02 0.01 -0.03 13 6 0.00 0.07 0.01 0.01 -0.03 0.01 0.03 -0.04 0.03 14 1 -0.08 -0.24 -0.11 0.09 0.15 0.09 -0.44 0.21 0.08 15 1 -0.17 -0.31 -0.07 0.07 0.11 0.02 -0.10 0.24 -0.42 16 6 0.00 -0.07 0.01 0.01 0.03 0.01 -0.04 -0.04 -0.03 17 1 -0.08 0.24 -0.11 0.09 -0.15 0.09 0.44 0.21 -0.08 18 1 -0.17 0.31 -0.07 0.07 -0.11 0.02 0.10 0.24 0.42 19 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1661.3936 1685.2042 1721.7355 Red. masses -- 2.7384 1.2834 2.9342 Frc consts -- 4.4534 2.1475 5.1248 IR Inten -- 12.8104 4.9455 12.9236 Raman Activ -- 16.7897 18.4918 7.8249 Depolar (P) -- 0.5642 0.6609 0.7500 Depolar (U) -- 0.7214 0.7958 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.18 -0.07 0.01 -0.07 0.03 0.08 -0.11 0.17 2 1 0.05 -0.23 0.17 -0.01 0.08 -0.06 -0.01 0.46 -0.13 3 6 -0.02 -0.18 -0.07 0.01 0.07 0.03 -0.08 -0.11 -0.17 4 1 0.05 0.23 0.17 -0.01 -0.08 -0.06 0.01 0.46 0.13 5 6 0.01 -0.17 0.01 0.00 0.05 -0.01 -0.01 0.00 0.00 6 1 -0.12 0.07 -0.15 0.01 -0.01 0.05 0.03 0.00 -0.02 7 6 0.01 0.17 0.01 0.00 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.12 -0.07 -0.15 0.01 0.01 0.05 -0.03 0.00 0.02 9 6 0.02 -0.07 0.05 -0.02 0.03 -0.03 -0.09 0.07 -0.16 10 1 0.00 -0.07 0.07 0.00 0.04 -0.01 0.16 0.09 0.20 11 6 0.02 0.07 0.05 -0.02 -0.03 -0.03 0.09 0.07 0.16 12 1 0.00 0.07 0.07 0.00 -0.04 -0.01 -0.16 0.09 -0.20 13 6 -0.03 0.05 -0.02 -0.04 0.01 -0.03 0.00 -0.01 0.01 14 1 0.26 -0.24 -0.10 0.47 -0.15 -0.05 0.27 0.00 0.03 15 1 0.03 -0.25 0.29 0.12 -0.18 0.42 0.06 -0.06 0.17 16 6 -0.03 -0.05 -0.02 -0.04 -0.01 -0.03 0.00 -0.01 -0.01 17 1 0.26 0.24 -0.10 0.47 0.15 -0.05 -0.27 0.00 -0.03 18 1 0.03 0.25 0.29 0.12 0.18 0.42 -0.06 -0.06 -0.17 19 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.1666 2064.7129 3203.9780 Red. masses -- 12.7500 12.3289 1.0681 Frc consts -- 29.4554 30.9666 6.4600 IR Inten -- 656.0145 253.2166 14.9415 Raman Activ -- 21.6704 81.6406 53.2334 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2623 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 4 1 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 5 6 0.02 -0.06 0.02 -0.04 0.05 -0.02 0.00 0.00 0.00 6 1 -0.06 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 7 6 -0.02 -0.06 -0.02 -0.04 -0.05 -0.02 0.00 0.00 0.00 8 1 0.06 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 9 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 10 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 0.02 0.00 11 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 14 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.06 0.19 15 1 0.01 0.01 0.01 0.01 0.02 0.00 0.58 -0.20 -0.28 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.06 -0.19 18 1 -0.01 0.01 -0.01 0.01 -0.02 0.00 -0.58 -0.20 0.28 19 6 0.24 0.51 0.15 0.21 0.54 0.12 0.00 0.00 0.00 20 6 -0.24 0.51 -0.15 0.20 -0.54 0.12 0.00 0.00 0.00 21 8 -0.14 -0.34 -0.08 -0.12 -0.31 -0.07 0.00 0.00 0.00 22 8 0.14 -0.34 0.08 -0.12 0.31 -0.07 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.1076 3245.7280 3268.1021 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5140 6.7915 6.9139 IR Inten -- 28.1813 8.5009 26.9988 Raman Activ -- 207.1577 32.5680 78.9823 Depolar (P) -- 0.1380 0.7500 0.7169 Depolar (U) -- 0.2425 0.8571 0.8351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 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 -0.01 0.01 -0.01 -0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 13 6 -0.04 0.02 0.00 0.02 0.01 -0.06 0.02 0.01 -0.06 14 1 -0.03 -0.09 0.26 -0.03 -0.24 0.64 -0.03 -0.23 0.61 15 1 0.55 -0.19 -0.27 -0.16 0.06 0.06 -0.23 0.09 0.10 16 6 -0.04 -0.03 0.00 -0.02 0.01 0.06 0.02 -0.01 -0.06 17 1 -0.03 0.09 0.26 0.03 -0.24 -0.64 -0.03 0.23 0.61 18 1 0.56 0.19 -0.27 0.16 0.06 -0.06 -0.23 -0.09 0.10 19 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3351.6479 3355.8929 3369.9701 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1926 7.2221 7.3134 IR Inten -- 0.5960 0.6197 5.4148 Raman Activ -- 18.1067 98.0632 28.4340 Depolar (P) -- 0.7500 0.5649 0.7500 Depolar (U) -- 0.8571 0.7220 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 2 1 -0.22 -0.22 -0.31 -0.14 -0.14 -0.19 0.28 0.27 0.40 3 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 4 1 0.22 -0.22 0.31 -0.14 0.14 -0.19 -0.28 0.27 -0.40 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 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 0.01 -0.01 0.01 9 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.04 0.01 10 1 0.08 0.54 -0.04 0.10 0.64 -0.05 0.07 0.43 -0.04 11 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.04 -0.01 12 1 -0.08 0.55 0.04 0.10 -0.64 -0.05 -0.07 0.43 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3384.8180 3454.8399 3473.2116 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4109 7.6701 7.8209 IR Inten -- 3.2196 0.5711 2.0948 Raman Activ -- 150.2405 43.0005 76.3320 Depolar (P) -- 0.1576 0.7500 0.1333 Depolar (U) -- 0.2722 0.8571 0.2353 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 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 -0.02 -0.04 -0.04 6 1 0.00 0.00 0.00 0.28 0.42 0.49 0.28 0.42 0.49 7 6 0.00 0.00 0.00 0.03 -0.04 0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 -0.28 0.42 -0.49 0.28 -0.42 0.49 9 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 -0.01 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 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 6 and mass 12.00000 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.421212016.450672683.48863 X 0.99983 0.00000 0.01856 Y 0.00000 1.00000 0.00000 Z -0.01856 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03228 Rotational constants (GHZ): 1.23661 0.89501 0.67254 1 imaginary frequencies ignored. Zero-point vibrational energy 513193.7 (Joules/Mol) 122.65624 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.46 204.36 219.42 275.75 288.54 (Kelvin) 375.13 378.32 582.99 630.80 708.13 855.10 889.82 915.31 934.62 985.03 1150.69 1174.04 1197.11 1215.15 1240.39 1276.01 1341.18 1370.99 1382.64 1384.13 1459.13 1543.07 1544.62 1590.61 1611.35 1652.28 1675.37 1679.44 1700.29 1706.39 1873.05 1885.62 1906.28 1988.34 2030.99 2057.49 2096.29 2183.01 2205.92 2228.95 2311.55 2378.62 2390.37 2424.63 2477.19 2849.01 2970.66 4609.80 4637.33 4669.87 4702.06 4822.27 4828.38 4848.63 4869.99 4970.74 4997.17 Zero-point correction= 0.195465 (Hartree/Particle) Thermal correction to Energy= 0.204891 Thermal correction to Enthalpy= 0.205835 Thermal correction to Gibbs Free Energy= 0.160236 Sum of electronic and zero-point Energies= -605.414903 Sum of electronic and thermal Energies= -605.405477 Sum of electronic and thermal Enthalpies= -605.404533 Sum of electronic and thermal Free Energies= -605.450132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.571 36.965 95.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.794 31.003 24.087 Vibration 1 0.597 1.971 4.301 Vibration 2 0.616 1.911 2.776 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.212 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.197957D-73 -73.703429 -169.708417 Total V=0 0.159998D+17 16.204115 37.311355 Vib (Bot) 0.210705D-87 -87.676325 -201.882199 Vib (Bot) 1 0.317715D+01 0.502038 1.155985 Vib (Bot) 2 0.143077D+01 0.155569 0.358211 Vib (Bot) 3 0.132864D+01 0.123407 0.284156 Vib (Bot) 4 0.104364D+01 0.018552 0.042717 Vib (Bot) 5 0.994052D+00 -0.002591 -0.005966 Vib (Bot) 6 0.744684D+00 -0.128028 -0.294795 Vib (Bot) 7 0.737602D+00 -0.132178 -0.304351 Vib (Bot) 8 0.438194D+00 -0.358333 -0.825093 Vib (Bot) 9 0.394790D+00 -0.403634 -0.929402 Vib (Bot) 10 0.336244D+00 -0.473345 -1.089918 Vib (Bot) 11 0.252707D+00 -0.597382 -1.375524 Vib (Bot) 12 0.236845D+00 -0.625535 -1.440348 Vib (V=0) 0.170302D+03 2.231219 5.137572 Vib (V=0) 1 0.371625D+01 0.570105 1.312716 Vib (V=0) 2 0.201562D+01 0.304408 0.700926 Vib (V=0) 3 0.191961D+01 0.283212 0.652121 Vib (V=0) 4 0.165723D+01 0.219384 0.505150 Vib (V=0) 5 0.161272D+01 0.207558 0.477920 Vib (V=0) 6 0.139697D+01 0.145187 0.334305 Vib (V=0) 7 0.139110D+01 0.143358 0.330094 Vib (V=0) 8 0.116484D+01 0.066267 0.152585 Vib (V=0) 9 0.113707D+01 0.055787 0.128455 Vib (V=0) 10 0.110254D+01 0.042396 0.097621 Vib (V=0) 11 0.106023D+01 0.025401 0.058489 Vib (V=0) 12 0.105326D+01 0.022535 0.051889 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100596D+07 6.002580 13.821452 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030428 0.000010765 0.000016207 2 1 -0.000000066 0.000000988 -0.000000263 3 6 0.000018854 0.000015215 0.000003091 4 1 0.000002992 -0.000004702 0.000000920 5 6 0.000023014 0.000010523 0.000004607 6 1 0.000004048 -0.000004213 -0.000000486 7 6 -0.000020434 0.000017621 -0.000011431 8 1 0.000004007 -0.000006608 0.000002540 9 6 0.000008838 -0.000009816 -0.000007324 10 1 0.000002153 -0.000002587 0.000002722 11 6 0.000023657 -0.000039585 -0.000002380 12 1 0.000001530 -0.000001553 -0.000003415 13 6 -0.000020228 -0.000002550 -0.000002720 14 1 -0.000003222 0.000001191 0.000000795 15 1 0.000002243 0.000002158 -0.000001018 16 6 -0.000017093 0.000002949 -0.000004703 17 1 0.000006885 -0.000003964 -0.000004487 18 1 -0.000004091 0.000000777 -0.000003389 19 6 -0.000012389 -0.000024331 -0.000054777 20 6 -0.000078596 0.000020745 0.000030014 21 8 0.000073965 0.000021264 0.000028116 22 8 0.000057895 -0.000012580 -0.000023028 23 8 -0.000043535 0.000008292 0.000030408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078596 RMS 0.000021444 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081921 RMS 0.000010634 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 --- -0.04459 0.00129 0.00504 0.01156 0.01175 Eigenvalues --- 0.01632 0.01664 0.01886 0.02216 0.02234 Eigenvalues --- 0.02454 0.02958 0.03228 0.03449 0.03621 Eigenvalues --- 0.04164 0.04583 0.04721 0.05129 0.05258 Eigenvalues --- 0.05529 0.05558 0.05757 0.06084 0.07549 Eigenvalues --- 0.07942 0.08309 0.08831 0.09370 0.09998 Eigenvalues --- 0.10968 0.12727 0.13407 0.14086 0.14244 Eigenvalues --- 0.16536 0.16920 0.21273 0.21468 0.24798 Eigenvalues --- 0.26532 0.27401 0.28111 0.29877 0.31418 Eigenvalues --- 0.35926 0.36259 0.36335 0.36855 0.37321 Eigenvalues --- 0.37696 0.38023 0.39791 0.39813 0.40095 Eigenvalues --- 0.40136 0.42118 0.42284 0.47683 0.48395 Eigenvalues --- 0.51519 1.01398 1.02676 Eigenvectors required to have negative eigenvalues: R11 R8 D19 D23 D10 1 0.56111 0.56110 0.14148 -0.14147 0.13365 D13 R2 R7 D58 D65 1 -0.13364 0.12683 -0.12624 -0.12575 0.12574 Angle between quadratic step and forces= 69.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008139 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 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R2 2.63854 -0.00002 0.00000 -0.00012 -0.00012 2.63842 R3 2.59027 0.00001 0.00000 0.00007 0.00007 2.59034 R4 2.02615 0.00000 0.00000 0.00000 0.00000 2.02614 R5 2.59030 0.00001 0.00000 0.00005 0.00005 2.59034 R6 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R7 2.58923 -0.00001 0.00000 0.00003 0.00003 2.58926 R8 4.21596 0.00002 0.00000 -0.00001 -0.00001 4.21595 R9 2.79822 0.00002 0.00000 0.00003 0.00003 2.79825 R10 2.01271 0.00000 0.00000 0.00001 0.00001 2.01271 R11 4.21627 0.00001 0.00000 -0.00032 -0.00032 4.21595 R12 2.79826 0.00001 0.00000 0.00000 0.00000 2.79825 R13 2.02961 0.00000 0.00000 0.00001 0.00001 2.02961 R14 2.86798 0.00001 0.00000 0.00006 0.00006 2.86804 R15 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R16 2.86809 -0.00001 0.00000 -0.00005 -0.00005 2.86804 R17 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R18 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R19 2.94835 -0.00001 0.00000 -0.00004 -0.00004 2.94830 R20 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R21 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R22 2.25198 0.00008 0.00000 0.00007 0.00007 2.25205 R23 2.63433 0.00006 0.00000 0.00017 0.00017 2.63450 R24 2.25211 -0.00006 0.00000 -0.00006 -0.00006 2.25205 R25 2.63447 0.00000 0.00000 0.00002 0.00002 2.63450 A1 2.08564 0.00000 0.00000 0.00005 0.00005 2.08570 A2 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A3 2.07493 0.00000 0.00000 -0.00004 -0.00004 2.07489 A4 2.08567 0.00000 0.00000 0.00003 0.00003 2.08570 A5 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A6 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A7 2.21562 0.00000 0.00000 -0.00008 -0.00008 2.21554 A8 1.55881 0.00000 0.00000 -0.00001 -0.00001 1.55880 A9 2.10306 0.00000 0.00000 0.00000 0.00000 2.10306 A10 1.87821 0.00000 0.00000 0.00001 0.00001 1.87822 A11 1.88794 0.00001 0.00000 0.00003 0.00003 1.88798 A12 1.64751 0.00000 0.00000 0.00012 0.00012 1.64762 A13 2.21554 0.00000 0.00000 0.00000 0.00000 2.21554 A14 1.87825 -0.00001 0.00000 -0.00003 -0.00003 1.87822 A15 1.88797 0.00001 0.00000 0.00001 0.00001 1.88798 A16 1.55883 0.00000 0.00000 -0.00003 -0.00003 1.55880 A17 2.10310 0.00000 0.00000 -0.00004 -0.00004 2.10306 A18 1.64748 0.00000 0.00000 0.00014 0.00014 1.64762 A19 1.70913 0.00000 0.00000 -0.00002 -0.00002 1.70911 A20 2.07998 0.00000 0.00000 -0.00003 -0.00003 2.07995 A21 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A22 1.71711 0.00000 0.00000 0.00007 0.00007 1.71718 A23 1.63871 0.00000 0.00000 0.00008 0.00008 1.63880 A24 2.03522 0.00000 0.00000 -0.00003 -0.00003 2.03519 A25 1.70920 -0.00001 0.00000 -0.00009 -0.00009 1.70911 A26 2.07999 0.00000 0.00000 -0.00004 -0.00004 2.07995 A27 2.09669 0.00001 0.00000 0.00010 0.00010 2.09679 A28 1.71712 0.00000 0.00000 0.00007 0.00007 1.71718 A29 1.63877 0.00001 0.00000 0.00003 0.00003 1.63880 A30 2.03526 -0.00001 0.00000 -0.00006 -0.00006 2.03519 A31 1.93126 0.00000 0.00000 -0.00004 -0.00004 1.93122 A32 1.86471 0.00000 0.00000 -0.00001 -0.00001 1.86469 A33 1.96296 0.00001 0.00000 0.00004 0.00004 1.96300 A34 1.86324 0.00000 0.00000 0.00000 0.00000 1.86323 A35 1.93868 0.00000 0.00000 -0.00003 -0.00003 1.93864 A36 1.89842 0.00000 0.00000 0.00005 0.00005 1.89847 A37 1.96308 -0.00001 0.00000 -0.00008 -0.00008 1.96300 A38 1.93117 0.00001 0.00000 0.00005 0.00005 1.93122 A39 1.86466 0.00000 0.00000 0.00003 0.00003 1.86469 A40 1.93868 0.00000 0.00000 -0.00004 -0.00004 1.93864 A41 1.89841 0.00000 0.00000 0.00006 0.00006 1.89847 A42 1.86325 0.00000 0.00000 -0.00002 -0.00002 1.86323 A43 2.29246 0.00001 0.00000 0.00005 0.00005 2.29252 A44 1.85215 -0.00001 0.00000 -0.00002 -0.00002 1.85212 A45 2.13853 0.00000 0.00000 -0.00003 -0.00003 2.13850 A46 2.29252 0.00000 0.00000 0.00000 0.00000 2.29252 A47 1.85214 0.00000 0.00000 -0.00002 -0.00002 1.85212 A48 2.13848 0.00000 0.00000 0.00002 0.00002 2.13850 A49 1.93226 0.00000 0.00000 -0.00001 -0.00001 1.93225 D1 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D2 2.89104 0.00000 0.00000 0.00007 0.00007 2.89112 D3 -2.89100 0.00000 0.00000 -0.00011 -0.00011 -2.89112 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -1.75876 0.00001 0.00000 0.00004 0.00004 -1.75872 D6 0.06091 0.00000 0.00000 0.00011 0.00011 0.06102 D7 2.79289 0.00000 0.00000 -0.00005 -0.00005 2.79284 D8 1.13094 0.00001 0.00000 0.00011 0.00011 1.13105 D9 2.95061 0.00000 0.00000 0.00018 0.00018 2.95078 D10 -0.60060 0.00001 0.00000 0.00002 0.00002 -0.60058 D11 -1.13104 -0.00001 0.00000 0.00000 0.00000 -1.13105 D12 -2.95076 0.00000 0.00000 -0.00002 -0.00002 -2.95078 D13 0.60059 0.00000 0.00000 0.00000 0.00000 0.60058 D14 1.75859 0.00000 0.00000 0.00013 0.00013 1.75872 D15 -0.06113 0.00000 0.00000 0.00012 0.00012 -0.06102 D16 -2.79297 0.00000 0.00000 0.00013 0.00013 -2.79284 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -1.79574 0.00000 0.00000 0.00006 0.00006 -1.79567 D19 2.72668 0.00000 0.00000 -0.00008 -0.00008 2.72660 D20 1.79572 -0.00001 0.00000 -0.00004 -0.00004 1.79567 D21 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D22 -1.76079 -0.00001 0.00000 -0.00012 -0.00012 -1.76091 D23 -2.72670 0.00000 0.00000 0.00010 0.00010 -2.72660 D24 1.76074 0.00000 0.00000 0.00017 0.00017 1.76091 D25 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D26 -3.05349 0.00000 0.00000 -0.00007 -0.00007 -3.05356 D27 -0.93816 0.00000 0.00000 -0.00011 -0.00011 -0.93827 D28 1.11499 -0.00001 0.00000 -0.00016 -0.00016 1.11482 D29 0.98139 0.00001 0.00000 0.00002 0.00002 0.98140 D30 3.09672 0.00001 0.00000 -0.00003 -0.00003 3.09669 D31 -1.13333 0.00000 0.00000 -0.00008 -0.00008 -1.13340 D32 -0.94972 0.00000 0.00000 -0.00006 -0.00006 -0.94978 D33 1.16561 -0.00001 0.00000 -0.00011 -0.00011 1.16551 D34 -3.06443 -0.00002 0.00000 -0.00016 -0.00016 -3.06459 D35 0.30646 0.00000 0.00000 0.00005 0.00005 0.30651 D36 -2.84584 0.00000 0.00000 0.00006 0.00006 -2.84578 D37 3.06488 0.00000 0.00000 -0.00007 -0.00007 3.06480 D38 -0.08742 0.00000 0.00000 -0.00006 -0.00006 -0.08749 D39 -1.29566 0.00000 0.00000 -0.00001 -0.00001 -1.29567 D40 1.83523 0.00000 0.00000 0.00000 0.00000 1.83523 D41 -0.98131 0.00000 0.00000 -0.00009 -0.00009 -0.98140 D42 -3.09662 0.00000 0.00000 -0.00007 -0.00007 -3.09669 D43 1.13348 0.00000 0.00000 -0.00007 -0.00007 1.13340 D44 3.05363 0.00000 0.00000 -0.00007 -0.00007 3.05356 D45 0.93832 0.00000 0.00000 -0.00005 -0.00005 0.93827 D46 -1.11477 0.00000 0.00000 -0.00005 -0.00005 -1.11482 D47 0.94982 0.00000 0.00000 -0.00004 -0.00004 0.94978 D48 -1.16549 0.00000 0.00000 -0.00002 -0.00002 -1.16551 D49 3.06461 0.00000 0.00000 -0.00002 -0.00002 3.06459 D50 -3.06479 0.00000 0.00000 -0.00001 -0.00001 -3.06480 D51 0.08747 0.00000 0.00000 0.00002 0.00002 0.08749 D52 -0.30644 0.00000 0.00000 -0.00007 -0.00007 -0.30651 D53 2.84583 0.00000 0.00000 -0.00005 -0.00005 2.84578 D54 1.29570 0.00000 0.00000 -0.00003 -0.00003 1.29567 D55 -1.83522 0.00000 0.00000 -0.00001 -0.00001 -1.83523 D56 2.74457 0.00000 0.00000 -0.00002 -0.00002 2.74455 D57 -1.51669 0.00000 0.00000 -0.00005 -0.00005 -1.51675 D58 0.56506 0.00000 0.00000 0.00002 0.00002 0.56509 D59 0.97313 0.00000 0.00000 -0.00006 -0.00006 0.97307 D60 2.99506 0.00000 0.00000 -0.00009 -0.00009 2.99497 D61 -1.20638 0.00000 0.00000 -0.00001 -0.00001 -1.20639 D62 -0.79649 0.00000 0.00000 -0.00018 -0.00018 -0.79667 D63 1.22543 0.00000 0.00000 -0.00021 -0.00021 1.22522 D64 -2.97600 0.00000 0.00000 -0.00013 -0.00013 -2.97613 D65 -0.56513 0.00000 0.00000 0.00004 0.00004 -0.56509 D66 -2.74466 0.00000 0.00000 0.00011 0.00011 -2.74455 D67 1.51666 0.00000 0.00000 0.00009 0.00009 1.51675 D68 1.20642 0.00000 0.00000 -0.00003 -0.00003 1.20639 D69 -0.97311 0.00000 0.00000 0.00004 0.00004 -0.97307 D70 -2.99498 0.00000 0.00000 0.00002 0.00002 -2.99497 D71 2.97608 0.00000 0.00000 0.00005 0.00005 2.97613 D72 0.79655 0.00000 0.00000 0.00012 0.00012 0.79667 D73 -1.22532 0.00000 0.00000 0.00010 0.00010 -1.22522 D74 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D75 2.17545 0.00000 0.00000 -0.00007 -0.00007 2.17538 D76 -2.06194 0.00000 0.00000 -0.00008 -0.00008 -2.06203 D77 -2.17538 0.00000 0.00000 0.00000 0.00000 -2.17538 D78 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D79 2.04581 0.00000 0.00000 -0.00004 -0.00004 2.04578 D80 2.06204 0.00000 0.00000 -0.00001 -0.00001 2.06203 D81 -2.04575 0.00000 0.00000 -0.00003 -0.00003 -2.04578 D82 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D83 -0.14650 0.00000 0.00000 -0.00006 -0.00006 -0.14655 D84 3.00460 0.00000 0.00000 -0.00003 -0.00003 3.00456 D85 0.14648 0.00000 0.00000 0.00007 0.00007 0.14655 D86 -3.00464 0.00000 0.00000 0.00008 0.00008 -3.00456 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-2.155112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3707 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0722 -DE/DX = 0.0 ! ! R5 R(3,11) 1.3707 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0651 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3702 -DE/DX = 0.0 ! ! R8 R(5,11) 2.231 -DE/DX = 0.0 ! ! R9 R(5,20) 1.4808 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0651 -DE/DX = 0.0 ! ! R11 R(7,9) 2.2312 -DE/DX = 0.0 ! ! R12 R(7,19) 1.4808 -DE/DX = 0.0 ! ! R13 R(9,10) 1.074 -DE/DX = 0.0 ! ! R14 R(9,13) 1.5177 -DE/DX = 0.0 ! ! R15 R(11,12) 1.074 -DE/DX = 0.0 ! ! R16 R(11,16) 1.5177 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0817 -DE/DX = 0.0 ! ! R18 R(13,15) 1.085 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5602 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0817 -DE/DX = 0.0 ! ! R21 R(16,18) 1.085 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1917 -DE/DX = 0.0001 ! ! R23 R(19,23) 1.394 -DE/DX = 0.0001 ! ! R24 R(20,22) 1.1918 -DE/DX = -0.0001 ! ! R25 R(20,23) 1.3941 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.4986 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.029 -DE/DX = 0.0 ! ! A3 A(3,1,9) 118.8849 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.5001 -DE/DX = 0.0 ! ! A5 A(1,3,11) 118.8827 -DE/DX = 0.0 ! ! A6 A(4,3,11) 120.0288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 126.9456 -DE/DX = 0.0 ! ! A8 A(6,5,11) 89.313 -DE/DX = 0.0 ! ! A9 A(6,5,20) 120.4965 -DE/DX = 0.0 ! ! A10 A(7,5,11) 107.6133 -DE/DX = 0.0 ! ! A11 A(7,5,20) 108.1711 -DE/DX = 0.0 ! ! A12 A(11,5,20) 94.3952 -DE/DX = 0.0 ! ! A13 A(5,7,8) 126.9409 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.6159 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.1726 -DE/DX = 0.0 ! ! A16 A(8,7,9) 89.3146 -DE/DX = 0.0 ! ! A17 A(8,7,19) 120.4987 -DE/DX = 0.0 ! ! A18 A(9,7,19) 94.3937 -DE/DX = 0.0 ! ! A19 A(1,9,7) 97.9257 -DE/DX = 0.0 ! ! A20 A(1,9,10) 119.1741 -DE/DX = 0.0 ! ! A21 A(1,9,13) 120.1372 -DE/DX = 0.0 ! ! A22 A(7,9,10) 98.3832 -DE/DX = 0.0 ! ! A23 A(7,9,13) 93.8914 -DE/DX = 0.0 ! ! A24 A(10,9,13) 116.6094 -DE/DX = 0.0 ! ! A25 A(3,11,5) 97.93 -DE/DX = 0.0 ! ! A26 A(3,11,12) 119.1744 -DE/DX = 0.0 ! ! A27 A(3,11,16) 120.1316 -DE/DX = 0.0 ! ! A28 A(5,11,12) 98.3835 -DE/DX = 0.0 ! ! A29 A(5,11,16) 93.8947 -DE/DX = 0.0 ! ! A30 A(12,11,16) 116.6115 -DE/DX = 0.0 ! ! A31 A(9,13,14) 110.6531 -DE/DX = 0.0 ! ! A32 A(9,13,15) 106.8398 -DE/DX = 0.0 ! ! A33 A(9,13,16) 112.4694 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.7557 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.0779 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.7713 -DE/DX = 0.0 ! ! A37 A(11,16,13) 112.4761 -DE/DX = 0.0 ! ! A38 A(11,16,17) 110.6477 -DE/DX = 0.0 ! ! A39 A(11,16,18) 106.8371 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.0785 -DE/DX = 0.0 ! ! A41 A(13,16,18) 108.771 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.7565 -DE/DX = 0.0 ! ! A43 A(7,19,21) 131.3485 -DE/DX = 0.0 ! ! A44 A(7,19,23) 106.1202 -DE/DX = 0.0 ! ! A45 A(21,19,23) 122.5286 -DE/DX = 0.0 ! ! A46 A(5,20,22) 131.3517 -DE/DX = 0.0 ! ! A47 A(5,20,23) 106.1198 -DE/DX = 0.0 ! ! A48 A(22,20,23) 122.5257 -DE/DX = 0.0 ! ! A49 A(19,23,20) 110.7101 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0032 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) 165.6445 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) -165.6422 -DE/DX = 0.0 ! ! D4 D(9,1,3,11) -0.0009 -DE/DX = 0.0 ! ! D5 D(2,1,9,7) -100.7695 -DE/DX = 0.0 ! ! D6 D(2,1,9,10) 3.4898 -DE/DX = 0.0 ! ! D7 D(2,1,9,13) 160.0206 -DE/DX = 0.0 ! ! D8 D(3,1,9,7) 64.7981 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) 169.0573 -DE/DX = 0.0 ! ! D10 D(3,1,9,13) -34.4119 -DE/DX = 0.0 ! ! D11 D(1,3,11,5) -64.804 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) -169.0663 -DE/DX = 0.0 ! ! D13 D(1,3,11,16) 34.4112 -DE/DX = 0.0 ! ! D14 D(4,3,11,5) 100.7597 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) -3.5027 -DE/DX = 0.0 ! ! D16 D(4,3,11,16) -160.0252 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.0004 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -102.8882 -DE/DX = 0.0 ! ! D19 D(6,5,7,19) 156.2275 -DE/DX = 0.0 ! ! D20 D(11,5,7,8) 102.8869 -DE/DX = 0.0 ! ! D21 D(11,5,7,9) -0.0016 -DE/DX = 0.0 ! ! D22 D(11,5,7,19) -100.8859 -DE/DX = 0.0 ! ! D23 D(20,5,7,8) -156.2286 -DE/DX = 0.0 ! ! D24 D(20,5,7,9) 100.8828 -DE/DX = 0.0 ! ! D25 D(20,5,7,19) -0.0015 -DE/DX = 0.0 ! ! D26 D(6,5,11,3) -174.952 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) -53.7524 -DE/DX = 0.0 ! ! D28 D(6,5,11,16) 63.8839 -DE/DX = 0.0 ! ! D29 D(7,5,11,3) 56.2293 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 177.4289 -DE/DX = 0.0 ! ! D31 D(7,5,11,16) -64.9347 -DE/DX = 0.0 ! ! D32 D(20,5,11,3) -54.4148 -DE/DX = 0.0 ! ! D33 D(20,5,11,12) 66.7848 -DE/DX = 0.0 ! ! D34 D(20,5,11,16) -175.5788 -DE/DX = 0.0 ! ! D35 D(6,5,20,22) 17.5588 -DE/DX = 0.0 ! ! D36 D(6,5,20,23) -163.0547 -DE/DX = 0.0 ! ! D37 D(7,5,20,22) 175.6045 -DE/DX = 0.0 ! ! D38 D(7,5,20,23) -5.009 -DE/DX = 0.0 ! ! D39 D(11,5,20,22) -74.2356 -DE/DX = 0.0 ! ! D40 D(11,5,20,23) 105.1509 -DE/DX = 0.0 ! ! D41 D(5,7,9,1) -56.2251 -DE/DX = 0.0 ! ! D42 D(5,7,9,10) -177.4232 -DE/DX = 0.0 ! ! D43 D(5,7,9,13) 64.9434 -DE/DX = 0.0 ! ! D44 D(8,7,9,1) 174.96 -DE/DX = 0.0 ! ! D45 D(8,7,9,10) 53.7619 -DE/DX = 0.0 ! ! D46 D(8,7,9,13) -63.8715 -DE/DX = 0.0 ! ! D47 D(19,7,9,1) 54.4205 -DE/DX = 0.0 ! ! D48 D(19,7,9,10) -66.7776 -DE/DX = 0.0 ! ! D49 D(19,7,9,13) 175.589 -DE/DX = 0.0 ! ! D50 D(5,7,19,21) -175.5997 -DE/DX = 0.0 ! ! D51 D(5,7,19,23) 5.0118 -DE/DX = 0.0 ! ! D52 D(8,7,19,21) -17.5576 -DE/DX = 0.0 ! ! D53 D(8,7,19,23) 163.0539 -DE/DX = 0.0 ! ! D54 D(9,7,19,21) 74.238 -DE/DX = 0.0 ! ! D55 D(9,7,19,23) -105.1506 -DE/DX = 0.0 ! ! D56 D(1,9,13,14) 157.2521 -DE/DX = 0.0 ! ! D57 D(1,9,13,15) -86.9 -DE/DX = 0.0 ! ! D58 D(1,9,13,16) 32.3758 -DE/DX = 0.0 ! ! D59 D(7,9,13,14) 55.7561 -DE/DX = 0.0 ! ! D60 D(7,9,13,15) 171.604 -DE/DX = 0.0 ! ! D61 D(7,9,13,16) -69.1202 -DE/DX = 0.0 ! ! D62 D(10,9,13,14) -45.6358 -DE/DX = 0.0 ! ! D63 D(10,9,13,15) 70.2121 -DE/DX = 0.0 ! ! D64 D(10,9,13,16) -170.5121 -DE/DX = 0.0 ! ! D65 D(3,11,16,13) -32.3793 -DE/DX = 0.0 ! ! D66 D(3,11,16,17) -157.2573 -DE/DX = 0.0 ! ! D67 D(3,11,16,18) 86.8981 -DE/DX = 0.0 ! ! D68 D(5,11,16,13) 69.1227 -DE/DX = 0.0 ! ! D69 D(5,11,16,17) -55.7553 -DE/DX = 0.0 ! ! D70 D(5,11,16,18) -171.5999 -DE/DX = 0.0 ! ! D71 D(12,11,16,13) 170.517 -DE/DX = 0.0 ! ! D72 D(12,11,16,17) 45.639 -DE/DX = 0.0 ! ! D73 D(12,11,16,18) -70.2055 -DE/DX = 0.0 ! ! D74 D(9,13,16,11) 0.0029 -DE/DX = 0.0 ! ! D75 D(9,13,16,17) 124.6443 -DE/DX = 0.0 ! ! D76 D(9,13,16,18) -118.1406 -DE/DX = 0.0 ! ! D77 D(14,13,16,11) -124.6401 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0013 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 117.2164 -DE/DX = 0.0 ! ! D80 D(15,13,16,11) 118.146 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -117.2126 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0025 -DE/DX = 0.0 ! ! D83 D(7,19,23,20) -8.3937 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 172.1507 -DE/DX = 0.0 ! ! D85 D(5,20,23,19) 8.3929 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -172.1533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RHF|3-21G|C10H10O3|QL811|19-Mar-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| qlodatsOPTFREQ||0,1|C,-1.8214774817,0.7806752715,1.6537950632|H,-1.303 7492497,0.9791660927,2.5714813222|C,-3.2174598189,0.7551045079,1.64362 39458|H,-3.7554486196,0.9343058307,2.5535948906|C,-3.2294427371,2.8421 859871,-0.185025718|H,-3.8621442907,2.7660983036,-1.0384288613|C,-1.85 95485249,2.8673201401,-0.1750725438|H,-1.212222808,2.8147192712,-1.019 2248655|C,-1.1517739329,0.84888644,0.4597716752|H,-0.0961311812,1.0467 110288,0.46214104|C,-3.8717083233,0.799085012,0.4399157864|H,-4.933833 3919,0.9579740794,0.4268169973|C,-1.7102302369,0.1530650684,-0.7679412 71|H,-1.3228341292,0.6042335469,-1.6714852144|H,-1.3424823945,-0.86744 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 15:07:52 2014.