Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4152. 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 13-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ENDOTSreop6-31G.c hk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84606 -0.69903 1.43583 C 1.30367 -1.35728 0.2966 C 1.30326 1.35719 0.29725 C 0.84595 0.69822 1.43617 H 0.34891 -1.25504 2.24521 H 0.34878 1.25371 2.24589 H 1.15296 2.4442 0.19231 H 1.15376 -2.4443 0.19113 C 2.4017 0.76182 -0.51556 H 2.35252 1.14494 -1.56943 H 3.37619 1.12994 -0.0878 C 2.40191 -0.76115 -0.51591 H 2.35291 -1.14375 -1.56998 H 3.3765 -1.12919 -0.08828 C -1.46693 -1.1396 -0.24326 C -0.27729 -0.70421 -1.02619 C -0.27729 0.70428 -1.02615 C -1.46698 1.13963 -0.24329 O -2.15484 0.00002 0.21854 H 0.14222 -1.34883 -1.80271 H 0.14237 1.34902 -1.8025 O -1.94951 -2.21958 0.05778 O -1.94958 2.21957 0.05785 Add virtual bond connecting atoms C16 and C2 Dist= 4.09D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.09D+00. Add virtual bond connecting atoms H20 and H13 Dist= 4.22D+00. Add virtual bond connecting atoms H21 and H10 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1623 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.1624 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(10,21) 2.2318 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R18 R(13,20) 2.2323 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2128 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7348 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3289 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9683 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9244 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 96.742 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 116.2584 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 98.0396 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 94.8446 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.9689 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.9218 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 96.7529 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 116.2601 calculate D2E/DX2 analytically ! ! A14 A(7,3,17) 98.0371 calculate D2E/DX2 analytically ! ! A15 A(9,3,17) 94.8365 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2181 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3251 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7328 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.0827 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 107.4578 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 113.5573 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4389 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9452 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.0785 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 99.9425 calculate D2E/DX2 analytically ! ! A26 A(2,12,9) 113.5602 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 110.0854 calculate D2E/DX2 analytically ! ! A28 A(2,12,14) 107.4552 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.9427 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.0779 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.4388 calculate D2E/DX2 analytically ! ! A32 A(12,13,20) 99.9303 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.0178 calculate D2E/DX2 analytically ! ! A34 A(16,15,22) 134.762 calculate D2E/DX2 analytically ! ! A35 A(19,15,22) 116.218 calculate D2E/DX2 analytically ! ! A36 A(2,16,15) 100.0289 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 107.5778 calculate D2E/DX2 analytically ! ! A38 A(2,16,20) 88.6171 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 106.998 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 120.5117 calculate D2E/DX2 analytically ! ! A41 A(17,16,20) 126.1451 calculate D2E/DX2 analytically ! ! A42 A(3,17,16) 107.5752 calculate D2E/DX2 analytically ! ! A43 A(3,17,18) 100.016 calculate D2E/DX2 analytically ! ! A44 A(3,17,21) 88.6221 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 106.9988 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 126.149 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 120.5113 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 109.0186 calculate D2E/DX2 analytically ! ! A49 A(17,18,23) 134.765 calculate D2E/DX2 analytically ! ! A50 A(19,18,23) 116.2143 calculate D2E/DX2 analytically ! ! A51 A(15,19,18) 107.964 calculate D2E/DX2 analytically ! ! A52 A(13,20,16) 104.5876 calculate D2E/DX2 analytically ! ! A53 A(10,21,17) 104.6036 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -169.2334 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 33.6717 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -65.8933 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 1.0529 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -156.042 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 104.393 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0088 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3327 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3184 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0055 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -32.2117 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -155.9668 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 88.5124 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 169.8724 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 46.1174 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -69.4035 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) 68.4336 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) -55.3215 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) -170.8423 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) -54.0103 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 57.5475 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,20) -174.7723 calculate D2E/DX2 analytically ! ! D23 D(8,2,16,15) 67.6371 calculate D2E/DX2 analytically ! ! D24 D(8,2,16,17) 179.1948 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,20) -53.125 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,15) -174.951 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) -63.3932 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,20) 64.287 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.2206 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -1.0621 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -33.6849 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 156.0323 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) 65.8766 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,6) -104.4062 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) 155.9686 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -88.5105 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 32.2144 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -46.1161 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 69.4048 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -169.8703 calculate D2E/DX2 analytically ! ! D41 D(17,3,9,10) 55.316 calculate D2E/DX2 analytically ! ! D42 D(17,3,9,11) 170.8369 calculate D2E/DX2 analytically ! ! D43 D(17,3,9,12) -68.4382 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,16) -57.5097 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,18) 54.0429 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,21) 174.8045 calculate D2E/DX2 analytically ! ! D47 D(7,3,17,16) -179.1597 calculate D2E/DX2 analytically ! ! D48 D(7,3,17,18) -67.6071 calculate D2E/DX2 analytically ! ! D49 D(7,3,17,21) 53.1544 calculate D2E/DX2 analytically ! ! D50 D(9,3,17,16) 63.4287 calculate D2E/DX2 analytically ! ! D51 D(9,3,17,18) 174.9812 calculate D2E/DX2 analytically ! ! D52 D(9,3,17,21) -64.2572 calculate D2E/DX2 analytically ! ! D53 D(3,9,10,21) -33.8074 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) -149.9694 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 92.0215 calculate D2E/DX2 analytically ! ! D56 D(3,9,12,2) 0.0002 calculate D2E/DX2 analytically ! ! D57 D(3,9,12,13) 123.8329 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,14) -119.806 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,2) -123.8288 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0039 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 116.365 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,2) 119.8082 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -116.3591 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.002 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,17) -20.1172 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,20) 33.7944 calculate D2E/DX2 analytically ! ! D67 D(9,12,13,20) -92.0383 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,20) 149.9548 calculate D2E/DX2 analytically ! ! D69 D(12,13,20,16) 20.1462 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,2) 111.6849 calculate D2E/DX2 analytically ! ! D71 D(19,15,16,17) -0.3245 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,20) -153.9695 calculate D2E/DX2 analytically ! ! D73 D(22,15,16,2) -68.9038 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,17) 179.0868 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,20) 25.4418 calculate D2E/DX2 analytically ! ! D76 D(16,15,19,18) 0.5319 calculate D2E/DX2 analytically ! ! D77 D(22,15,19,18) -179.0022 calculate D2E/DX2 analytically ! ! D78 D(2,16,17,3) -0.0193 calculate D2E/DX2 analytically ! ! D79 D(2,16,17,18) -106.7339 calculate D2E/DX2 analytically ! ! D80 D(2,16,17,21) 101.5265 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,3) 106.7107 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) -0.004 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) -151.7435 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,3) -101.5587 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,18) 151.7267 calculate D2E/DX2 analytically ! ! D86 D(20,16,17,21) -0.0129 calculate D2E/DX2 analytically ! ! D87 D(2,16,20,13) -38.8002 calculate D2E/DX2 analytically ! ! D88 D(15,16,20,13) -139.6345 calculate D2E/DX2 analytically ! ! D89 D(17,16,20,13) 72.0827 calculate D2E/DX2 analytically ! ! D90 D(3,17,18,19) -111.6704 calculate D2E/DX2 analytically ! ! D91 D(3,17,18,23) 68.908 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,19) 0.3312 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,23) -179.0904 calculate D2E/DX2 analytically ! ! D94 D(21,17,18,19) 153.986 calculate D2E/DX2 analytically ! ! D95 D(21,17,18,23) -25.4357 calculate D2E/DX2 analytically ! ! D96 D(3,17,21,10) 38.7848 calculate D2E/DX2 analytically ! ! D97 D(16,17,21,10) -72.0997 calculate D2E/DX2 analytically ! ! D98 D(18,17,21,10) 139.6069 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,15) -0.5344 calculate D2E/DX2 analytically ! ! D100 D(23,18,19,15) 179.0079 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.846058 -0.699025 1.435832 2 6 0 1.303668 -1.357275 0.296595 3 6 0 1.303262 1.357189 0.297248 4 6 0 0.845954 0.698221 1.436167 5 1 0 0.348907 -1.255035 2.245207 6 1 0 0.348780 1.253705 2.245885 7 1 0 1.152955 2.444199 0.192311 8 1 0 1.153756 -2.444301 0.191126 9 6 0 2.401698 0.761817 -0.515560 10 1 0 2.352518 1.144939 -1.569431 11 1 0 3.376191 1.129941 -0.087796 12 6 0 2.401912 -0.761151 -0.515913 13 1 0 2.352910 -1.143752 -1.569982 14 1 0 3.376501 -1.129189 -0.088282 15 6 0 -1.466933 -1.139599 -0.243259 16 6 0 -0.277289 -0.704214 -1.026194 17 6 0 -0.277294 0.704281 -1.026152 18 6 0 -1.466976 1.139628 -0.243286 19 8 0 -2.154839 0.000019 0.218538 20 1 0 0.142217 -1.348832 -1.802706 21 1 0 0.142366 1.349018 -1.802502 22 8 0 -1.949509 -2.219579 0.057776 23 8 0 -1.949584 2.219570 0.057849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393040 0.000000 3 C 2.394457 2.714464 0.000000 4 C 1.397246 2.394408 1.393020 0.000000 5 H 1.100634 2.172351 3.395446 2.171822 0.000000 6 H 2.171779 3.395403 2.172310 1.100631 2.508740 7 H 3.394170 3.805889 1.102359 2.165610 4.306415 8 H 2.165631 1.102371 3.805909 3.394159 2.506269 9 C 2.891713 2.521074 1.490532 2.496722 3.987916 10 H 3.834218 3.292904 2.151855 3.391594 4.932119 11 H 3.473922 3.260269 2.120598 2.985121 4.505048 12 C 2.496768 1.490528 2.521037 2.891607 3.475994 13 H 3.391652 2.151885 3.292873 3.834151 4.310926 14 H 2.985148 2.120564 3.260219 3.473765 3.824570 15 C 2.891951 2.831087 3.768299 3.398161 3.082704 16 C 2.706198 2.162333 2.915308 3.048232 3.376032 17 C 3.048369 2.915324 2.162368 2.706425 3.864303 18 C 3.398560 3.768616 2.830853 2.892239 3.901851 19 O 3.312982 3.716128 3.715719 3.312833 3.457064 20 H 3.377243 2.399188 3.616681 3.895635 4.054272 21 H 3.895699 3.616470 2.399312 3.377506 4.817437 22 O 3.467898 3.373983 4.840572 4.269442 3.316311 23 O 4.269971 4.840916 3.373725 3.468328 4.705367 6 7 8 9 10 6 H 0.000000 7 H 2.506220 0.000000 8 H 4.306422 4.888500 0.000000 9 C 3.475918 2.211527 3.512258 0.000000 10 H 4.310851 2.496150 4.173636 1.122428 0.000000 11 H 3.824474 2.597790 4.218083 1.126115 1.800937 12 C 3.987797 3.512228 2.211513 1.522968 2.178421 13 H 4.932056 4.173603 2.496177 2.178389 2.288691 14 H 4.504843 4.218055 2.597727 2.169956 2.900690 15 C 3.901353 4.460621 2.959552 4.319240 4.643926 16 C 3.864183 3.666450 2.560793 3.096283 3.260423 17 C 3.376398 2.560777 3.666502 2.727822 2.721258 18 C 3.083173 2.959001 4.461109 3.896603 4.043170 19 O 3.456873 4.112931 4.113667 4.677741 4.982363 20 H 4.817360 4.403268 2.489705 3.349155 3.340470 21 H 4.054766 2.489978 4.403037 2.665634 2.231758 22 O 4.704642 5.603053 3.114247 5.305699 5.698703 23 O 3.317058 3.113565 5.603586 4.624662 4.723447 11 12 13 14 15 11 H 0.000000 12 C 2.169961 0.000000 13 H 2.900631 1.122429 0.000000 14 H 2.259130 1.126119 1.800940 0.000000 15 C 5.350779 3.896861 4.043688 4.845924 0.000000 16 C 4.194357 2.727956 2.721552 3.796112 1.489228 17 C 3.796005 3.096123 3.260207 4.194214 2.329819 18 C 4.845672 4.319211 4.643864 5.350778 2.279227 19 O 5.653570 4.677903 4.982652 5.653757 1.408971 20 H 4.420839 2.665976 2.232349 3.667163 2.250559 21 H 3.666856 3.348682 3.339831 4.420372 3.348775 22 O 6.293136 4.625040 4.724173 5.438443 1.220598 23 O 5.438050 5.305603 5.698528 6.293069 3.406998 16 17 18 19 20 16 C 0.000000 17 C 1.408495 0.000000 18 C 2.329818 1.489211 0.000000 19 O 2.360190 2.360172 1.408952 0.000000 20 H 1.092927 2.234793 3.348690 3.343844 0.000000 21 H 2.234844 1.092941 2.250551 3.343883 2.697850 22 O 2.503526 3.538384 3.407015 2.234865 2.931708 23 O 3.538394 2.503540 1.220601 2.234806 4.535503 21 22 23 21 H 0.000000 22 O 4.535577 0.000000 23 O 2.931727 4.439149 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 -0.846058 0.699025 1.435832 2 6 0 -1.303668 1.357275 0.296595 3 6 0 -1.303262 -1.357189 0.297248 4 6 0 -0.845954 -0.698221 1.436167 5 1 0 -0.348907 1.255035 2.245207 6 1 0 -0.348780 -1.253705 2.245885 7 1 0 -1.152955 -2.444199 0.192311 8 1 0 -1.153756 2.444301 0.191126 9 6 0 -2.401698 -0.761817 -0.515560 10 1 0 -2.352518 -1.144939 -1.569431 11 1 0 -3.376191 -1.129941 -0.087796 12 6 0 -2.401912 0.761151 -0.515913 13 1 0 -2.352910 1.143752 -1.569982 14 1 0 -3.376501 1.129189 -0.088282 15 6 0 1.466933 1.139599 -0.243259 16 6 0 0.277289 0.704214 -1.026194 17 6 0 0.277294 -0.704281 -1.026152 18 6 0 1.466976 -1.139628 -0.243286 19 8 0 2.154839 -0.000019 0.218538 20 1 0 -0.142217 1.348832 -1.802706 21 1 0 -0.142366 -1.349018 -1.802502 22 8 0 1.949509 2.219579 0.057776 23 8 0 1.949584 -2.219570 0.057849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578265 0.8580957 0.6509479 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.5145737563 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.671558571 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.20D-01 1.49D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.99D-02 5.17D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.07D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.08D-07 1.19D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.81D-10 3.72D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.83D-13 1.01D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.33D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 398 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19842 -19.14154 -19.14152 -10.32382 -10.32380 Alpha occ. eigenvalues -- -10.23793 -10.23791 -10.23271 -10.23220 -10.22244 Alpha occ. eigenvalues -- -10.22222 -10.21136 -10.21082 -1.11399 -1.04309 Alpha occ. eigenvalues -- -1.00114 -0.88519 -0.81590 -0.77803 -0.77768 Alpha occ. eigenvalues -- -0.68095 -0.64027 -0.62702 -0.60723 -0.57686 Alpha occ. eigenvalues -- -0.53904 -0.50093 -0.49578 -0.48873 -0.46703 Alpha occ. eigenvalues -- -0.46129 -0.45216 -0.43710 -0.43248 -0.42402 Alpha occ. eigenvalues -- -0.42108 -0.39533 -0.39228 -0.37645 -0.36893 Alpha occ. eigenvalues -- -0.36102 -0.34773 -0.30567 -0.29583 -0.26611 Alpha occ. eigenvalues -- -0.26136 -0.24773 Alpha virt. eigenvalues -- -0.06252 -0.05625 0.01073 0.04501 0.05223 Alpha virt. eigenvalues -- 0.08421 0.09717 0.09847 0.12428 0.13494 Alpha virt. eigenvalues -- 0.13558 0.14865 0.16614 0.16977 0.17183 Alpha virt. eigenvalues -- 0.19118 0.21459 0.21595 0.22228 0.25200 Alpha virt. eigenvalues -- 0.27490 0.28179 0.29996 0.31301 0.38226 Alpha virt. eigenvalues -- 0.39912 0.41624 0.44838 0.45190 0.46609 Alpha virt. eigenvalues -- 0.48350 0.50126 0.52745 0.53591 0.54225 Alpha virt. eigenvalues -- 0.55816 0.56412 0.57448 0.59502 0.61923 Alpha virt. eigenvalues -- 0.62182 0.64067 0.65035 0.65398 0.67184 Alpha virt. eigenvalues -- 0.69723 0.71830 0.73809 0.75506 0.77844 Alpha virt. eigenvalues -- 0.77930 0.78048 0.80655 0.81106 0.81905 Alpha virt. eigenvalues -- 0.82647 0.83118 0.83545 0.84204 0.85170 Alpha virt. eigenvalues -- 0.85876 0.86679 0.89545 0.89675 0.91168 Alpha virt. eigenvalues -- 0.93861 0.94791 0.98150 1.00027 1.02019 Alpha virt. eigenvalues -- 1.03843 1.05673 1.06832 1.07408 1.08326 Alpha virt. eigenvalues -- 1.13800 1.16527 1.18808 1.20714 1.23724 Alpha virt. eigenvalues -- 1.24799 1.34644 1.35169 1.35396 1.38804 Alpha virt. eigenvalues -- 1.41221 1.41815 1.42893 1.45459 1.49300 Alpha virt. eigenvalues -- 1.50457 1.53759 1.55060 1.63601 1.63894 Alpha virt. eigenvalues -- 1.67078 1.72683 1.74107 1.74498 1.75813 Alpha virt. eigenvalues -- 1.76637 1.79673 1.80884 1.81909 1.83504 Alpha virt. eigenvalues -- 1.83508 1.85629 1.86089 1.87628 1.90424 Alpha virt. eigenvalues -- 1.92789 1.94042 1.97983 1.99224 2.02164 Alpha virt. eigenvalues -- 2.03922 2.04558 2.06165 2.07397 2.11823 Alpha virt. eigenvalues -- 2.12718 2.14607 2.21586 2.21691 2.26784 Alpha virt. eigenvalues -- 2.26856 2.28631 2.30128 2.32533 2.34740 Alpha virt. eigenvalues -- 2.38047 2.39141 2.41982 2.42178 2.44307 Alpha virt. eigenvalues -- 2.52342 2.57024 2.58454 2.62078 2.64500 Alpha virt. eigenvalues -- 2.65601 2.66219 2.67682 2.68542 2.70080 Alpha virt. eigenvalues -- 2.71776 2.76364 2.81116 2.87460 2.91526 Alpha virt. eigenvalues -- 2.99010 3.02164 3.10647 3.13158 3.21272 Alpha virt. eigenvalues -- 4.03966 4.09917 4.12339 4.18837 4.23809 Alpha virt. eigenvalues -- 4.36258 4.41475 4.42520 4.52072 4.54427 Alpha virt. eigenvalues -- 4.56304 4.76867 4.93632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902249 0.524847 -0.041437 0.542498 0.371827 -0.043630 2 C 0.524847 4.996287 -0.022787 -0.041449 -0.046667 0.005409 3 C -0.041437 -0.022787 4.996299 0.524864 0.005407 -0.046667 4 C 0.542498 -0.041449 0.524864 4.902241 -0.043624 0.371824 5 H 0.371827 -0.046667 0.005407 -0.043624 0.551747 -0.005981 6 H -0.043630 0.005409 -0.046667 0.371824 -0.005981 0.551782 7 H 0.006226 0.000205 0.365020 -0.035906 -0.000111 -0.006022 8 H -0.035908 0.365022 0.000205 0.006226 -0.006020 -0.000111 9 C -0.028822 -0.034007 0.373111 -0.032823 -0.000099 0.004942 10 H 0.000720 0.001793 -0.036347 0.003855 0.000013 -0.000143 11 H 0.001894 0.001863 -0.036548 -0.005293 0.000003 -0.000089 12 C -0.032818 0.373114 -0.034016 -0.028823 0.004941 -0.000099 13 H 0.003854 -0.036338 0.001794 0.000720 -0.000143 0.000013 14 H -0.005291 -0.036552 0.001863 0.001894 -0.000089 0.000003 15 C -0.004646 -0.012071 0.000402 -0.001314 0.001817 -0.000083 16 C -0.008361 0.126058 -0.023933 -0.039007 0.000768 0.000054 17 C -0.039010 -0.023935 0.126063 -0.008373 0.000054 0.000768 18 C -0.001309 0.000404 -0.012064 -0.004646 -0.000083 0.001815 19 O 0.002512 -0.001258 -0.001264 0.002522 -0.000332 -0.000332 20 H 0.000249 -0.013891 0.001358 0.000961 -0.000099 0.000009 21 H 0.000961 0.001357 -0.013893 0.000251 0.000009 -0.000099 22 O -0.002489 -0.002203 0.000021 0.000150 0.000361 0.000002 23 O 0.000151 0.000021 -0.002207 -0.002488 0.000002 0.000359 7 8 9 10 11 12 1 C 0.006226 -0.035908 -0.028822 0.000720 0.001894 -0.032818 2 C 0.000205 0.365022 -0.034007 0.001793 0.001863 0.373114 3 C 0.365020 0.000205 0.373111 -0.036347 -0.036548 -0.034016 4 C -0.035906 0.006226 -0.032823 0.003855 -0.005293 -0.028823 5 H -0.000111 -0.006020 -0.000099 0.000013 0.000003 0.004941 6 H -0.006022 -0.000111 0.004942 -0.000143 -0.000089 -0.000099 7 H 0.555315 0.000000 -0.045551 -0.001693 -0.001212 0.005079 8 H 0.000000 0.555334 0.005078 -0.000168 -0.000108 -0.045554 9 C -0.045551 0.005078 5.076319 0.364405 0.371554 0.326598 10 H -0.001693 -0.000168 0.364405 0.596069 -0.033847 -0.033347 11 H -0.001212 -0.000108 0.371554 -0.033847 0.576383 -0.033671 12 C 0.005079 -0.045554 0.326598 -0.033347 -0.033671 5.076314 13 H -0.000168 -0.001694 -0.033349 -0.011639 0.004485 0.364402 14 H -0.000108 -0.001211 -0.033670 0.004485 -0.012930 0.371555 15 C -0.000036 -0.000022 0.000131 -0.000031 0.000005 0.001277 16 C 0.001804 -0.016986 -0.012850 0.001528 0.000193 -0.019751 17 C -0.016996 0.001804 -0.019754 -0.007594 0.002831 -0.012851 18 C -0.000020 -0.000036 0.001277 0.000374 -0.000045 0.000132 19 O 0.000080 0.000080 -0.000014 0.000000 0.000000 -0.000014 20 H -0.000056 -0.000488 -0.000567 -0.000402 0.000019 -0.004226 21 H -0.000486 -0.000056 -0.004227 0.006167 0.000080 -0.000568 22 O 0.000000 0.002966 0.000000 0.000000 0.000000 0.000091 23 O 0.002972 0.000000 0.000091 0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.003854 -0.005291 -0.004646 -0.008361 -0.039010 -0.001309 2 C -0.036338 -0.036552 -0.012071 0.126058 -0.023935 0.000404 3 C 0.001794 0.001863 0.000402 -0.023933 0.126063 -0.012064 4 C 0.000720 0.001894 -0.001314 -0.039007 -0.008373 -0.004646 5 H -0.000143 -0.000089 0.001817 0.000768 0.000054 -0.000083 6 H 0.000013 0.000003 -0.000083 0.000054 0.000768 0.001815 7 H -0.000168 -0.000108 -0.000036 0.001804 -0.016996 -0.000020 8 H -0.001694 -0.001211 -0.000022 -0.016986 0.001804 -0.000036 9 C -0.033349 -0.033670 0.000131 -0.012850 -0.019754 0.001277 10 H -0.011639 0.004485 -0.000031 0.001528 -0.007594 0.000374 11 H 0.004485 -0.012930 0.000005 0.000193 0.002831 -0.000045 12 C 0.364402 0.371555 0.001277 -0.019751 -0.012851 0.000132 13 H 0.596053 -0.033844 0.000373 -0.007586 0.001528 -0.000031 14 H -0.033844 0.576372 -0.000045 0.002830 0.000193 0.000005 15 C 0.000373 -0.000045 4.347895 0.303235 -0.026986 -0.026908 16 C -0.007586 0.002830 0.303235 5.427766 0.360594 -0.026976 17 C 0.001528 0.000193 -0.026986 0.360594 5.427752 0.303244 18 C -0.000031 0.000005 -0.026908 -0.026976 0.303244 4.347884 19 O 0.000000 0.000000 0.219058 -0.091176 -0.091154 0.219039 20 H 0.006163 0.000080 -0.023722 0.355228 -0.028811 0.003185 21 H -0.000402 0.000019 0.003186 -0.028812 0.355226 -0.023725 22 O 0.000003 -0.000001 0.598564 -0.066708 0.002923 0.000584 23 O 0.000000 0.000000 0.000584 0.002923 -0.066710 0.598577 19 20 21 22 23 1 C 0.002512 0.000249 0.000961 -0.002489 0.000151 2 C -0.001258 -0.013891 0.001357 -0.002203 0.000021 3 C -0.001264 0.001358 -0.013893 0.000021 -0.002207 4 C 0.002522 0.000961 0.000251 0.000150 -0.002488 5 H -0.000332 -0.000099 0.000009 0.000361 0.000002 6 H -0.000332 0.000009 -0.000099 0.000002 0.000359 7 H 0.000080 -0.000056 -0.000486 0.000000 0.002972 8 H 0.000080 -0.000488 -0.000056 0.002966 0.000000 9 C -0.000014 -0.000567 -0.004227 0.000000 0.000091 10 H 0.000000 -0.000402 0.006167 0.000000 0.000003 11 H 0.000000 0.000019 0.000080 0.000000 -0.000001 12 C -0.000014 -0.004226 -0.000568 0.000091 0.000000 13 H 0.000000 0.006163 -0.000402 0.000003 0.000000 14 H 0.000000 0.000080 0.000019 -0.000001 0.000000 15 C 0.219058 -0.023722 0.003186 0.598564 0.000584 16 C -0.091176 0.355228 -0.028812 -0.066708 0.002923 17 C -0.091154 -0.028811 0.355226 0.002923 -0.066710 18 C 0.219039 0.003185 -0.023725 0.000584 0.598577 19 O 8.345049 0.002134 0.002134 -0.078189 -0.078204 20 H 0.002134 0.520856 -0.002786 0.000168 -0.000026 21 H 0.002134 -0.002786 0.520872 -0.000026 0.000169 22 O -0.078189 0.000168 -0.000026 8.012570 -0.000041 23 O -0.078204 -0.000026 0.000169 -0.000041 8.012587 Mulliken charges: 1 1 C -0.114268 2 C -0.125221 3 C -0.125242 4 C -0.114261 5 H 0.166300 6 H 0.166277 7 H 0.171664 8 H 0.171648 9 C -0.277772 10 H 0.145800 11 H 0.164434 12 C -0.277762 13 H 0.145807 14 H 0.164442 15 C 0.619335 16 C -0.240834 17 C -0.240807 18 C 0.619325 19 O -0.450671 20 H 0.184666 21 H 0.184650 22 O -0.468747 23 O -0.468762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052032 2 C 0.046427 3 C 0.046422 4 C 0.052015 9 C 0.032462 12 C 0.032487 15 C 0.619335 16 C -0.056168 17 C -0.056157 18 C 0.619325 19 O -0.450671 22 O -0.468747 23 O -0.468762 APT charges: 1 1 C -0.510465 2 C -0.450393 3 C -0.450381 4 C -0.510530 5 H 0.517381 6 H 0.517368 7 H 0.506199 8 H 0.506276 9 C -0.992946 10 H 0.409456 11 H 0.628367 12 C -0.993026 13 H 0.409514 14 H 0.628374 15 C -0.425867 16 C -0.565834 17 C -0.565714 18 C -0.425928 19 O -0.074050 20 H 0.523655 21 H 0.523619 22 O 0.397465 23 O 0.397460 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006916 2 C 0.055883 3 C 0.055817 4 C 0.006838 9 C 0.044877 12 C 0.044862 15 C -0.425867 16 C -0.042179 17 C -0.042095 18 C -0.425928 19 O -0.074050 22 O 0.397465 23 O 0.397460 Electronic spatial extent (au): = 1899.7891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5288 Y= 0.0005 Z= -1.5906 Tot= 6.7198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4599 YY= -82.2010 ZZ= -69.3104 XY= 0.0004 XZ= -0.6197 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4695 YY= -4.2106 ZZ= 8.6800 XY= 0.0004 XZ= -0.6197 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4437 YYY= 0.0027 ZZZ= 1.9444 XYY= -27.9529 XXY= 0.0022 XXZ= -8.4514 XZZ= 8.4974 YZZ= 0.0016 YYZ= -1.8201 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.3001 YYYY= -838.6782 ZZZZ= -357.5667 XXXY= 0.0036 XXXZ= -7.6643 YYYX= -0.0010 YYYZ= 0.0000 ZZZX= 15.3232 ZZZY= -0.0002 XXYY= -393.0568 XXZZ= -278.4745 YYZZ= -179.0925 XXYZ= -0.0023 YYXZ= -0.8496 ZZXY= 0.0013 N-N= 8.175145737563D+02 E-N=-3.062180719643D+03 KE= 6.068795281004D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.288 -0.013 225.962 -13.706 0.001 167.637 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 0.002484797 0.003270265 0.021398530 2 6 -0.019299091 -0.012920726 -0.007520312 3 6 -0.019276910 0.012908915 -0.007524792 4 6 0.002451290 -0.003275882 0.021423752 5 1 0.002369365 0.004866797 -0.008303598 6 1 0.002360838 -0.004858870 -0.008307180 7 1 0.002243690 -0.009135252 0.004294791 8 1 0.002237642 0.009141945 0.004297940 9 6 0.023795351 0.020328112 -0.014118351 10 1 0.003632154 -0.002424794 0.015858299 11 1 -0.013870126 -0.003038211 -0.007575727 12 6 0.023808763 -0.020308379 -0.014128500 13 1 0.003623669 0.002412026 0.015861009 14 1 -0.013871848 0.003037954 -0.007577543 15 6 -0.035781801 -0.020612905 0.012660809 16 6 0.000720579 -0.010383323 0.001289415 17 6 0.000712103 0.010394377 0.001304466 18 6 -0.035776106 0.020620282 0.012684977 19 8 0.032205998 -0.000020520 -0.011703844 20 1 -0.007122307 0.004839916 0.003320255 21 1 -0.007127535 -0.004851110 0.003324459 22 8 0.024738340 0.015933194 -0.015472568 23 8 0.024741145 -0.015923810 -0.015486289 ------------------------------------------------------------------- Cartesian Forces: Max 0.035781801 RMS 0.013975088 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027695256 RMS 0.005997881 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 --- -0.02768 0.00074 0.00163 0.00521 0.00708 Eigenvalues --- 0.00837 0.00992 0.01411 0.01429 0.01496 Eigenvalues --- 0.01503 0.01656 0.02010 0.02179 0.02631 Eigenvalues --- 0.02869 0.02873 0.03232 0.03658 0.03815 Eigenvalues --- 0.03883 0.04027 0.04148 0.04425 0.04576 Eigenvalues --- 0.05128 0.05737 0.06038 0.07040 0.07280 Eigenvalues --- 0.07939 0.09271 0.10660 0.11613 0.11948 Eigenvalues --- 0.12504 0.13134 0.15144 0.16612 0.22757 Eigenvalues --- 0.23065 0.23266 0.24432 0.25526 0.25681 Eigenvalues --- 0.26149 0.27746 0.28192 0.28930 0.29240 Eigenvalues --- 0.31307 0.32626 0.32733 0.32937 0.33000 Eigenvalues --- 0.33374 0.33450 0.34109 0.40293 0.41609 Eigenvalues --- 0.43899 0.80568 0.81731 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D31 D11 1 0.51371 0.51364 -0.15038 0.15034 0.14413 D37 D5 D32 D85 D83 1 -0.14413 -0.14222 0.14221 0.13962 -0.13955 RFO step: Lambda0=1.504376562D-03 Lambda=-2.09925606D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.02887659 RMS(Int)= 0.00071010 Iteration 2 RMS(Cart)= 0.00075211 RMS(Int)= 0.00018264 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00018264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 0.01146 0.00000 -0.00259 -0.00268 2.62979 R2 2.64041 -0.00319 0.00000 0.00709 0.00691 2.64732 R3 2.07990 -0.00963 0.00000 -0.02315 -0.02315 2.05675 R4 2.08318 -0.00973 0.00000 -0.02468 -0.02468 2.05850 R5 2.81669 0.01094 0.00000 0.03512 0.03506 2.85175 R6 4.08622 0.00074 0.00000 0.13883 0.13891 4.22513 R7 2.63243 0.01148 0.00000 -0.00256 -0.00265 2.62978 R8 2.08316 -0.00972 0.00000 -0.02466 -0.02466 2.05850 R9 2.81670 0.01094 0.00000 0.03511 0.03505 2.85175 R10 4.08628 0.00074 0.00000 0.13887 0.13895 4.22523 R11 2.07989 -0.00963 0.00000 -0.02314 -0.02314 2.05675 R12 2.12108 -0.01488 0.00000 -0.04524 -0.04530 2.07579 R13 2.12805 -0.01587 0.00000 -0.04739 -0.04739 2.08066 R14 2.87799 0.01301 0.00000 0.04905 0.04912 2.92712 R15 4.21741 0.00304 0.00000 0.05504 0.05506 4.27247 R16 2.12108 -0.01487 0.00000 -0.04523 -0.04529 2.07579 R17 2.12806 -0.01587 0.00000 -0.04740 -0.04740 2.08066 R18 4.21853 0.00304 0.00000 0.05490 0.05492 4.27345 R19 2.81423 -0.00874 0.00000 -0.01695 -0.01698 2.79726 R20 2.66257 -0.00563 0.00000 -0.01708 -0.01702 2.64555 R21 2.30660 -0.02770 0.00000 -0.03314 -0.03314 2.27346 R22 2.66167 0.00577 0.00000 -0.02255 -0.02252 2.63915 R23 2.06533 -0.00735 0.00000 -0.01871 -0.01868 2.04665 R24 2.81420 -0.00873 0.00000 -0.01695 -0.01697 2.79723 R25 2.06536 -0.00736 0.00000 -0.01874 -0.01870 2.04666 R26 2.66253 -0.00562 0.00000 -0.01702 -0.01696 2.64558 R27 2.30660 -0.02769 0.00000 -0.03315 -0.03315 2.27346 A1 2.06320 0.00024 0.00000 0.00580 0.00565 2.06885 A2 2.10722 -0.00047 0.00000 -0.00728 -0.00750 2.09972 A3 2.10014 -0.00019 0.00000 -0.00417 -0.00443 2.09570 A4 2.09384 -0.00047 0.00000 -0.00884 -0.00902 2.08482 A5 2.09308 0.00081 0.00000 0.00324 0.00344 2.09652 A6 1.68847 0.00436 0.00000 0.02104 0.02101 1.70947 A7 2.02909 -0.00143 0.00000 0.00392 0.00392 2.03301 A8 1.71111 0.00047 0.00000 0.00131 0.00156 1.71267 A9 1.65535 -0.00218 0.00000 -0.01859 -0.01877 1.63658 A10 2.09385 -0.00047 0.00000 -0.00886 -0.00904 2.08481 A11 2.09303 0.00082 0.00000 0.00327 0.00348 2.09651 A12 1.68866 0.00436 0.00000 0.02098 0.02095 1.70960 A13 2.02912 -0.00143 0.00000 0.00391 0.00391 2.03303 A14 1.71107 0.00047 0.00000 0.00134 0.00158 1.71265 A15 1.65521 -0.00218 0.00000 -0.01858 -0.01877 1.63644 A16 2.06330 0.00023 0.00000 0.00573 0.00558 2.06888 A17 2.10007 -0.00018 0.00000 -0.00412 -0.00439 2.09568 A18 2.10718 -0.00046 0.00000 -0.00725 -0.00748 2.09971 A19 1.92131 0.00037 0.00000 0.00289 0.00297 1.92427 A20 1.87549 0.00025 0.00000 -0.00317 -0.00316 1.87233 A21 1.98195 -0.00252 0.00000 -0.00885 -0.00892 1.97303 A22 1.85771 -0.00155 0.00000 -0.00787 -0.00790 1.84981 A23 1.91891 0.00153 0.00000 0.01064 0.01053 1.92943 A24 1.90378 0.00195 0.00000 0.00604 0.00616 1.90994 A25 1.74433 0.00201 0.00000 0.02238 0.02234 1.76667 A26 1.98200 -0.00252 0.00000 -0.00886 -0.00894 1.97306 A27 1.92135 0.00037 0.00000 0.00286 0.00294 1.92429 A28 1.87545 0.00025 0.00000 -0.00316 -0.00315 1.87230 A29 1.91886 0.00153 0.00000 0.01067 0.01056 1.92942 A30 1.90377 0.00195 0.00000 0.00604 0.00616 1.90993 A31 1.85771 -0.00155 0.00000 -0.00788 -0.00790 1.84980 A32 1.74411 0.00202 0.00000 0.02242 0.02238 1.76650 A33 1.90272 -0.00738 0.00000 -0.01902 -0.01947 1.88325 A34 2.35204 -0.01750 0.00000 -0.05801 -0.05788 2.29416 A35 2.02839 0.02490 0.00000 0.07721 0.07732 2.10571 A36 1.74583 -0.00055 0.00000 -0.01340 -0.01338 1.73245 A37 1.87759 0.00032 0.00000 -0.00385 -0.00386 1.87373 A38 1.54666 0.00039 0.00000 -0.00844 -0.00838 1.53828 A39 1.86747 0.00156 0.00000 0.00747 0.00733 1.87479 A40 2.10333 -0.00287 0.00000 -0.00722 -0.00734 2.09599 A41 2.20165 0.00102 0.00000 0.01175 0.01165 2.21329 A42 1.87754 0.00033 0.00000 -0.00383 -0.00384 1.87370 A43 1.74561 -0.00055 0.00000 -0.01338 -0.01336 1.73224 A44 1.54675 0.00039 0.00000 -0.00845 -0.00840 1.53835 A45 1.86748 0.00157 0.00000 0.00747 0.00733 1.87481 A46 2.20172 0.00101 0.00000 0.01169 0.01159 2.21331 A47 2.10332 -0.00287 0.00000 -0.00718 -0.00730 2.09602 A48 1.90273 -0.00739 0.00000 -0.01905 -0.01949 1.88325 A49 2.35209 -0.01751 0.00000 -0.05803 -0.05790 2.29419 A50 2.02832 0.02491 0.00000 0.07725 0.07736 2.10568 A51 1.88433 0.01162 0.00000 0.02257 0.02215 1.90648 A52 1.82540 0.00031 0.00000 0.00544 0.00543 1.83083 A53 1.82568 0.00031 0.00000 0.00544 0.00543 1.83111 D1 -2.95368 0.00013 0.00000 -0.00127 -0.00112 -2.95480 D2 0.58768 0.00353 0.00000 0.00263 0.00270 0.59038 D3 -1.15006 0.00327 0.00000 0.01106 0.01127 -1.13879 D4 0.01838 -0.00263 0.00000 -0.03920 -0.03913 -0.02076 D5 -2.72345 0.00077 0.00000 -0.03530 -0.03532 -2.75876 D6 1.82200 0.00051 0.00000 -0.02688 -0.02675 1.79525 D7 0.00015 -0.00001 0.00000 -0.00007 -0.00007 0.00008 D8 2.97287 -0.00278 0.00000 -0.03813 -0.03827 2.93459 D9 -2.97262 0.00277 0.00000 0.03802 0.03817 -2.93445 D10 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00006 D11 -0.56220 -0.00256 0.00000 0.00193 0.00182 -0.56038 D12 -2.72213 -0.00302 0.00000 -0.00780 -0.00774 -2.72987 D13 1.54483 -0.00151 0.00000 0.00180 0.00184 1.54667 D14 2.96483 0.00053 0.00000 0.00853 0.00841 2.97324 D15 0.80490 0.00007 0.00000 -0.00121 -0.00116 0.80374 D16 -1.21132 0.00158 0.00000 0.00840 0.00842 -1.20289 D17 1.19439 0.00139 0.00000 0.01600 0.01573 1.21012 D18 -0.96554 0.00094 0.00000 0.00626 0.00617 -0.95937 D19 -2.98176 0.00244 0.00000 0.01587 0.01575 -2.96601 D20 -0.94266 -0.00393 0.00000 -0.01604 -0.01589 -0.95855 D21 1.00439 -0.00234 0.00000 -0.01457 -0.01450 0.98989 D22 -3.05035 -0.00104 0.00000 -0.00604 -0.00602 -3.05637 D23 1.18049 -0.00326 0.00000 -0.01987 -0.01972 1.16077 D24 3.12754 -0.00167 0.00000 -0.01840 -0.01833 3.10921 D25 -0.92721 -0.00037 0.00000 -0.00987 -0.00985 -0.93706 D26 -3.05347 -0.00509 0.00000 -0.01940 -0.01921 -3.07268 D27 -1.10642 -0.00350 0.00000 -0.01794 -0.01782 -1.12424 D28 1.12202 -0.00220 0.00000 -0.00941 -0.00934 1.11268 D29 2.95346 -0.00012 0.00000 0.00134 0.00119 2.95465 D30 -0.01854 0.00264 0.00000 0.03924 0.03917 0.02063 D31 -0.58791 -0.00352 0.00000 -0.00253 -0.00260 -0.59051 D32 2.72328 -0.00076 0.00000 0.03537 0.03538 2.75866 D33 1.14976 -0.00327 0.00000 -0.01097 -0.01119 1.13858 D34 -1.82223 -0.00051 0.00000 0.02692 0.02679 -1.79544 D35 2.72217 0.00301 0.00000 0.00777 0.00771 2.72987 D36 -1.54480 0.00151 0.00000 -0.00182 -0.00186 -1.54666 D37 0.56225 0.00256 0.00000 -0.00195 -0.00184 0.56040 D38 -0.80488 -0.00008 0.00000 0.00120 0.00115 -0.80373 D39 1.21134 -0.00158 0.00000 -0.00839 -0.00842 1.20292 D40 -2.96480 -0.00053 0.00000 -0.00852 -0.00840 -2.97320 D41 0.96545 -0.00094 0.00000 -0.00624 -0.00614 0.95930 D42 2.98167 -0.00244 0.00000 -0.01583 -0.01571 2.96595 D43 -1.19447 -0.00139 0.00000 -0.01596 -0.01570 -1.21017 D44 -1.00373 0.00233 0.00000 0.01447 0.01440 -0.98933 D45 0.94323 0.00392 0.00000 0.01596 0.01581 0.95904 D46 3.05091 0.00103 0.00000 0.00600 0.00598 3.05689 D47 -3.12693 0.00167 0.00000 0.01832 0.01826 -3.10867 D48 -1.17997 0.00326 0.00000 0.01981 0.01967 -1.16030 D49 0.92772 0.00037 0.00000 0.00985 0.00983 0.93755 D50 1.10704 0.00350 0.00000 0.01786 0.01774 1.12478 D51 3.05400 0.00509 0.00000 0.01935 0.01915 3.07315 D52 -1.12150 0.00220 0.00000 0.00939 0.00932 -1.11218 D53 -0.59005 -0.00025 0.00000 -0.01780 -0.01785 -0.60790 D54 -2.61746 0.00011 0.00000 -0.01118 -0.01127 -2.62873 D55 1.60608 -0.00213 0.00000 -0.01950 -0.01962 1.58646 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 2.16129 -0.00017 0.00000 0.00549 0.00541 2.16670 D58 -2.09101 -0.00005 0.00000 0.00552 0.00549 -2.08552 D59 -2.16122 0.00017 0.00000 -0.00551 -0.00542 -2.16664 D60 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D61 2.03095 0.00012 0.00000 0.00001 0.00007 2.03102 D62 2.09105 0.00005 0.00000 -0.00552 -0.00550 2.08555 D63 -2.03085 -0.00012 0.00000 -0.00003 -0.00009 -2.03094 D64 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D65 -0.35111 0.00089 0.00000 0.00061 0.00089 -0.35022 D66 0.58982 0.00025 0.00000 0.01780 0.01784 0.60767 D67 -1.60637 0.00213 0.00000 0.01950 0.01963 -1.58674 D68 2.61720 -0.00011 0.00000 0.01118 0.01126 2.62847 D69 0.35162 -0.00089 0.00000 -0.00062 -0.00090 0.35072 D70 1.94927 -0.00103 0.00000 -0.03901 -0.03904 1.91023 D71 -0.00566 -0.00166 0.00000 -0.03177 -0.03170 -0.03737 D72 -2.68727 -0.00154 0.00000 -0.05869 -0.05843 -2.74570 D73 -1.20260 0.00099 0.00000 -0.01543 -0.01583 -1.21843 D74 3.12565 0.00037 0.00000 -0.00820 -0.00849 3.11716 D75 0.44404 0.00048 0.00000 -0.03511 -0.03522 0.40882 D76 0.00928 0.00276 0.00000 0.05178 0.05237 0.06165 D77 -3.12418 0.00140 0.00000 0.03390 0.03297 -3.09121 D78 -0.00034 0.00000 0.00000 0.00005 0.00005 -0.00029 D79 -1.86286 -0.00018 0.00000 0.01357 0.01364 -1.84922 D80 1.77197 0.00126 0.00000 -0.00873 -0.00881 1.76316 D81 1.86245 0.00018 0.00000 -0.01351 -0.01358 1.84888 D82 -0.00007 0.00000 0.00000 0.00002 0.00001 -0.00005 D83 -2.64842 0.00143 0.00000 -0.02229 -0.02244 -2.67086 D84 -1.77253 -0.00126 0.00000 0.00880 0.00888 -1.76365 D85 2.64813 -0.00143 0.00000 0.02233 0.02248 2.67061 D86 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D87 -0.67719 -0.00031 0.00000 0.00997 0.00984 -0.66735 D88 -2.43708 0.00035 0.00000 0.03124 0.03087 -2.40621 D89 1.25808 0.00066 0.00000 0.00155 0.00130 1.25938 D90 -1.94902 0.00103 0.00000 0.03894 0.03898 -1.91004 D91 1.20267 -0.00099 0.00000 0.01548 0.01588 1.21855 D92 0.00578 0.00165 0.00000 0.03175 0.03168 0.03746 D93 -3.12572 -0.00036 0.00000 0.00828 0.00858 -3.11714 D94 2.68756 0.00154 0.00000 0.05862 0.05836 2.74593 D95 -0.44394 -0.00048 0.00000 0.03516 0.03527 -0.40867 D96 0.67692 0.00031 0.00000 -0.00997 -0.00984 0.66709 D97 -1.25838 -0.00066 0.00000 -0.00155 -0.00130 -1.25968 D98 2.43660 -0.00035 0.00000 -0.03121 -0.03085 2.40575 D99 -0.00933 -0.00276 0.00000 -0.05177 -0.05236 -0.06169 D100 3.12428 -0.00140 0.00000 -0.03397 -0.03304 3.09123 Item Value Threshold Converged? Maximum Force 0.027695 0.000450 NO RMS Force 0.005998 0.000300 NO Maximum Displacement 0.131443 0.001800 NO RMS Displacement 0.028839 0.001200 NO Predicted change in Energy=-1.056053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878721 -0.700828 1.471409 2 6 0 1.310997 -1.365302 0.327633 3 6 0 1.310631 1.365230 0.328297 4 6 0 0.878585 0.700073 1.471758 5 1 0 0.371787 -1.246498 2.265035 6 1 0 0.371588 1.245231 2.265696 7 1 0 1.154540 2.439891 0.242627 8 1 0 1.155259 -2.439974 0.241444 9 6 0 2.408785 0.774813 -0.521873 10 1 0 2.344078 1.160605 -1.548318 11 1 0 3.366184 1.141134 -0.120033 12 6 0 2.408985 -0.774150 -0.522240 13 1 0 2.344432 -1.159464 -1.548876 14 1 0 3.366471 -1.140403 -0.120544 15 6 0 -1.491332 -1.141389 -0.265911 16 6 0 -0.317569 -0.698247 -1.051423 17 6 0 -0.317578 0.698332 -1.051346 18 6 0 -1.491372 1.141395 -0.265863 19 8 0 -2.136074 -0.000025 0.225520 20 1 0 0.105788 -1.347158 -1.808169 21 1 0 0.105917 1.347345 -1.807929 22 8 0 -1.910751 -2.239962 -0.011781 23 8 0 -1.910843 2.239927 -0.011643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391623 0.000000 3 C 2.400385 2.730532 0.000000 4 C 1.400901 2.400370 1.391619 0.000000 5 H 1.088384 2.156330 3.384303 2.162237 0.000000 6 H 2.162226 3.384297 2.156321 1.088385 2.491729 7 H 3.383799 3.809357 1.089311 2.147995 4.276949 8 H 2.148003 1.089312 3.809365 3.383802 2.476516 9 C 2.914067 2.550861 1.509080 2.514292 4.000240 10 H 3.838093 3.311594 2.152107 3.388306 4.921965 11 H 3.480371 3.272067 2.115778 2.986048 4.511735 12 C 2.514303 1.509080 2.550832 2.914016 3.484565 13 H 3.388330 2.152125 3.311586 3.838074 4.294743 14 H 2.986041 2.115754 3.272023 3.480280 3.830192 15 C 2.971452 2.873235 3.806207 3.467994 3.144510 16 C 2.792096 2.235841 2.968602 3.122903 3.431426 17 C 3.122992 2.968574 2.235896 2.792287 3.905890 18 C 3.468319 3.806447 2.873038 2.971664 3.947003 19 O 3.336519 3.709004 3.708674 3.336378 3.464489 20 H 3.430861 2.452450 3.656936 3.942879 4.083121 21 H 3.942879 3.656678 2.452573 3.431082 4.836088 22 O 3.514248 3.355576 4.846685 4.315679 3.373550 23 O 4.316150 4.846962 3.355376 3.514618 4.748560 6 7 8 9 10 6 H 0.000000 7 H 2.476496 0.000000 8 H 4.276970 4.879865 0.000000 9 C 3.484539 2.220377 3.533955 0.000000 10 H 4.294716 2.501810 4.192936 1.098458 0.000000 11 H 3.830163 2.590301 4.224120 1.101035 1.756438 12 C 4.000185 3.533938 2.220363 1.548964 2.190965 13 H 4.921954 4.192932 2.501816 2.190959 2.320069 14 H 4.511620 4.224102 2.590247 2.178596 2.894558 15 C 3.946575 4.481608 2.991349 4.352959 4.653398 16 C 3.905806 3.699942 2.621896 3.143777 3.284296 17 C 3.431737 2.621931 3.699935 2.778353 2.746833 18 C 3.144867 2.990903 4.481988 3.925703 4.044222 19 O 3.464296 4.096538 4.097130 4.670623 4.956342 20 H 4.836064 4.432537 2.548833 3.385427 3.371401 21 H 4.083556 2.549126 4.432249 2.699061 2.260892 22 O 4.747898 5.600156 3.082943 5.292207 5.659361 23 O 3.374194 3.082403 5.600580 4.589779 4.650877 11 12 13 14 15 11 H 0.000000 12 C 2.178603 0.000000 13 H 2.894532 1.098460 0.000000 14 H 2.281537 1.101036 1.756434 0.000000 15 C 5.369045 3.925944 4.044676 4.859977 0.000000 16 C 4.221474 2.778470 2.747076 3.825465 1.480244 17 C 3.825378 3.143614 3.284089 4.221322 2.319306 18 C 4.859744 4.352910 4.653328 5.369018 2.282784 19 O 5.629964 4.670758 4.956583 5.630118 1.399967 20 H 4.435266 2.699384 2.261413 3.677347 2.229729 21 H 3.677071 3.384946 3.370778 4.434791 3.335089 22 O 6.268139 4.590130 4.651528 5.391653 1.203062 23 O 5.391299 5.292096 5.659178 6.268056 3.416714 16 17 18 19 20 16 C 0.000000 17 C 1.396579 0.000000 18 C 2.319310 1.480230 0.000000 19 O 2.329176 2.329167 1.399978 0.000000 20 H 1.083043 2.221723 3.335045 3.313096 0.000000 21 H 2.221731 1.083043 2.229734 3.313133 2.694504 22 O 2.448667 3.500353 3.416725 2.263714 2.844387 23 O 3.500361 2.448671 1.203061 2.263705 4.490154 21 22 23 21 H 0.000000 22 O 4.490197 0.000000 23 O 2.844409 4.479889 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 -0.908923 0.700802 1.458395 2 6 0 -1.313423 1.365311 0.304523 3 6 0 -1.313112 -1.365221 0.305127 4 6 0 -0.908816 -0.700099 1.458712 5 1 0 -0.421307 1.246445 2.264053 6 1 0 -0.421160 -1.245284 2.264656 7 1 0 -1.155012 -2.439882 0.223227 8 1 0 -1.155632 2.439982 0.222150 9 6 0 -2.390392 -0.774767 -0.571318 10 1 0 -2.300905 -1.160535 -1.595908 11 1 0 -3.357227 -1.141083 -0.192740 12 6 0 -2.390562 0.774197 -0.571650 13 1 0 -2.301212 1.159534 -1.596416 14 1 0 -3.357470 1.140454 -0.193200 15 6 0 1.502427 1.141371 -0.221133 16 6 0 0.347983 0.698266 -1.034791 17 6 0 0.347971 -0.698313 -1.034750 18 6 0 1.502433 -1.141413 -0.221142 19 8 0 2.135090 -0.000015 0.285706 20 1 0 -0.056953 1.347202 -1.801531 21 1 0 -0.057127 -1.347301 -1.801362 22 8 0 1.915598 2.239931 0.043086 23 8 0 1.915623 -2.239957 0.043112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2329118 0.8528960 0.6482202 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0723431242 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ENDOTSreop6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.000010 0.009373 0.000005 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682050456 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0092 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 0.003560901 0.000466785 0.005236843 2 6 -0.006357609 -0.001200001 -0.002513865 3 6 -0.006345800 0.001198861 -0.002514921 4 6 0.003546498 -0.000465410 0.005241492 5 1 -0.000613516 0.000738764 -0.001720420 6 1 -0.000617724 -0.000737866 -0.001722807 7 1 0.000781051 -0.001073673 0.001637894 8 1 0.000778176 0.001074255 0.001638715 9 6 0.004279298 0.003629949 -0.002174816 10 1 0.001355779 0.000450545 0.002352703 11 1 -0.001577236 -0.000252975 -0.000874701 12 6 0.004283553 -0.003627583 -0.002177861 13 1 0.001350891 -0.000452780 0.002353121 14 1 -0.001577027 0.000252540 -0.000875682 15 6 -0.006245517 -0.001942186 0.001600378 16 6 0.000596943 -0.001741893 -0.000644343 17 6 0.000590894 0.001743982 -0.000635000 18 6 -0.006242585 0.001940794 0.001609216 19 8 0.007181781 -0.000003902 0.000256253 20 1 -0.002010815 0.000935962 -0.000076687 21 1 -0.002014980 -0.000937059 -0.000076420 22 8 0.002648804 -0.000092260 -0.002957509 23 8 0.002648240 0.000095153 -0.002961582 ------------------------------------------------------------------- Cartesian Forces: Max 0.007181781 RMS 0.002634931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004804620 RMS 0.001048115 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 --- -0.02759 0.00074 0.00163 0.00521 0.00697 Eigenvalues --- 0.00834 0.00992 0.01411 0.01428 0.01496 Eigenvalues --- 0.01500 0.01656 0.02009 0.02170 0.02630 Eigenvalues --- 0.02868 0.02870 0.03231 0.03672 0.03815 Eigenvalues --- 0.03890 0.04022 0.04142 0.04424 0.04574 Eigenvalues --- 0.05126 0.05736 0.06040 0.06945 0.07278 Eigenvalues --- 0.07872 0.09235 0.10657 0.11604 0.11938 Eigenvalues --- 0.12496 0.13131 0.15143 0.16608 0.22664 Eigenvalues --- 0.23055 0.23262 0.24426 0.25522 0.25705 Eigenvalues --- 0.26206 0.27746 0.28359 0.28937 0.29235 Eigenvalues --- 0.31375 0.32605 0.32730 0.32937 0.33072 Eigenvalues --- 0.33373 0.33451 0.34092 0.40289 0.41597 Eigenvalues --- 0.43841 0.80566 0.82066 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D31 D37 1 0.52012 0.52005 -0.14690 0.14688 -0.14015 D11 D5 D32 D85 D83 1 0.14015 -0.13963 0.13962 0.13935 -0.13928 RFO step: Lambda0=5.727855054D-05 Lambda=-2.48137274D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02064895 RMS(Int)= 0.00085293 Iteration 2 RMS(Cart)= 0.00098112 RMS(Int)= 0.00026577 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00026576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62979 0.00229 0.00000 -0.00065 -0.00069 2.62910 R2 2.64732 -0.00056 0.00000 0.00280 0.00273 2.65005 R3 2.05675 -0.00134 0.00000 -0.00304 -0.00304 2.05371 R4 2.05850 -0.00130 0.00000 -0.00330 -0.00330 2.05520 R5 2.85175 0.00247 0.00000 0.01094 0.01078 2.86253 R6 4.22513 0.00107 0.00000 0.04971 0.04979 4.27492 R7 2.62978 0.00229 0.00000 -0.00065 -0.00068 2.62909 R8 2.05850 -0.00130 0.00000 -0.00330 -0.00330 2.05520 R9 2.85175 0.00247 0.00000 0.01093 0.01077 2.86252 R10 4.22523 0.00107 0.00000 0.04981 0.04989 4.27513 R11 2.05675 -0.00133 0.00000 -0.00304 -0.00304 2.05371 R12 2.07579 -0.00173 0.00000 -0.00545 -0.00552 2.07027 R13 2.08066 -0.00177 0.00000 -0.00449 -0.00449 2.07617 R14 2.92712 0.00317 0.00000 0.01679 0.01700 2.94412 R15 4.27247 0.00127 0.00000 0.11198 0.11205 4.38451 R16 2.07579 -0.00173 0.00000 -0.00545 -0.00552 2.07027 R17 2.08066 -0.00177 0.00000 -0.00449 -0.00449 2.07617 R18 4.27345 0.00127 0.00000 0.11144 0.11150 4.38495 R19 2.79726 -0.00051 0.00000 -0.00154 -0.00156 2.79569 R20 2.64555 -0.00037 0.00000 -0.00094 -0.00087 2.64468 R21 2.27346 -0.00147 0.00000 -0.00109 -0.00109 2.27237 R22 2.63915 0.00145 0.00000 -0.00499 -0.00521 2.63394 R23 2.04665 -0.00098 0.00000 -0.00272 -0.00272 2.04393 R24 2.79723 -0.00051 0.00000 -0.00154 -0.00156 2.79567 R25 2.04666 -0.00098 0.00000 -0.00272 -0.00272 2.04393 R26 2.64558 -0.00036 0.00000 -0.00094 -0.00087 2.64470 R27 2.27346 -0.00146 0.00000 -0.00109 -0.00109 2.27237 A1 2.06885 0.00006 0.00000 -0.00003 -0.00012 2.06873 A2 2.09972 -0.00022 0.00000 -0.00376 -0.00415 2.09557 A3 2.09570 -0.00006 0.00000 -0.00436 -0.00478 2.09092 A4 2.08482 -0.00027 0.00000 -0.00810 -0.00843 2.07639 A5 2.09652 -0.00008 0.00000 -0.00790 -0.00801 2.08850 A6 1.70947 0.00152 0.00000 0.01784 0.01795 1.72742 A7 2.03301 -0.00016 0.00000 0.00312 0.00294 2.03594 A8 1.71267 0.00019 0.00000 0.00906 0.00912 1.72179 A9 1.63658 -0.00045 0.00000 0.00584 0.00581 1.64239 A10 2.08481 -0.00027 0.00000 -0.00810 -0.00842 2.07639 A11 2.09651 -0.00008 0.00000 -0.00788 -0.00799 2.08851 A12 1.70960 0.00152 0.00000 0.01773 0.01784 1.72744 A13 2.03303 -0.00016 0.00000 0.00311 0.00293 2.03596 A14 1.71265 0.00019 0.00000 0.00908 0.00915 1.72180 A15 1.63644 -0.00045 0.00000 0.00588 0.00585 1.64229 A16 2.06888 0.00005 0.00000 -0.00005 -0.00013 2.06874 A17 2.09568 -0.00006 0.00000 -0.00435 -0.00476 2.09092 A18 2.09971 -0.00022 0.00000 -0.00375 -0.00414 2.09557 A19 1.92427 0.00000 0.00000 0.00285 0.00261 1.92688 A20 1.87233 0.00007 0.00000 -0.00353 -0.00345 1.86888 A21 1.97303 -0.00061 0.00000 -0.00444 -0.00453 1.96850 A22 1.84981 -0.00033 0.00000 -0.00455 -0.00458 1.84524 A23 1.92943 0.00045 0.00000 0.00986 0.01019 1.93962 A24 1.90994 0.00044 0.00000 -0.00069 -0.00079 1.90915 A25 1.76667 0.00042 0.00000 -0.00416 -0.00424 1.76243 A26 1.97306 -0.00061 0.00000 -0.00446 -0.00455 1.96851 A27 1.92429 0.00000 0.00000 0.00284 0.00260 1.92689 A28 1.87230 0.00007 0.00000 -0.00351 -0.00343 1.86887 A29 1.92942 0.00045 0.00000 0.00986 0.01019 1.93961 A30 1.90993 0.00044 0.00000 -0.00069 -0.00079 1.90914 A31 1.84980 -0.00033 0.00000 -0.00454 -0.00457 1.84524 A32 1.76650 0.00042 0.00000 -0.00406 -0.00414 1.76236 A33 1.88325 -0.00147 0.00000 -0.00750 -0.00876 1.87449 A34 2.29416 -0.00333 0.00000 -0.01144 -0.01081 2.28335 A35 2.10571 0.00480 0.00000 0.01895 0.01957 2.12528 A36 1.73245 -0.00017 0.00000 -0.01686 -0.01684 1.71561 A37 1.87373 -0.00003 0.00000 -0.00282 -0.00282 1.87090 A38 1.53828 0.00033 0.00000 0.01756 0.01762 1.55589 A39 1.87479 0.00031 0.00000 0.00202 0.00157 1.87636 A40 2.09599 -0.00065 0.00000 -0.00074 -0.00022 2.09576 A41 2.21329 0.00022 0.00000 -0.00171 -0.00178 2.21151 A42 1.87370 -0.00002 0.00000 -0.00281 -0.00282 1.87088 A43 1.73224 -0.00017 0.00000 -0.01678 -0.01676 1.71548 A44 1.53835 0.00033 0.00000 0.01752 0.01757 1.55593 A45 1.87481 0.00031 0.00000 0.00202 0.00157 1.87638 A46 2.21331 0.00022 0.00000 -0.00173 -0.00180 2.21151 A47 2.09602 -0.00065 0.00000 -0.00073 -0.00022 2.09580 A48 1.88325 -0.00147 0.00000 -0.00751 -0.00876 1.87449 A49 2.29419 -0.00334 0.00000 -0.01145 -0.01083 2.28337 A50 2.10568 0.00480 0.00000 0.01896 0.01959 2.12527 A51 1.90648 0.00222 0.00000 0.00419 0.00237 1.90885 A52 1.83083 0.00000 0.00000 -0.01663 -0.01672 1.81411 A53 1.83111 0.00000 0.00000 -0.01674 -0.01683 1.81428 D1 -2.95480 -0.00008 0.00000 -0.01098 -0.01078 -2.96558 D2 0.59038 0.00138 0.00000 0.02437 0.02435 0.61473 D3 -1.13879 0.00100 0.00000 0.00845 0.00857 -1.13022 D4 -0.02076 -0.00130 0.00000 -0.05563 -0.05549 -0.07624 D5 -2.75876 0.00017 0.00000 -0.02028 -0.02036 -2.77912 D6 1.79525 -0.00021 0.00000 -0.03620 -0.03614 1.75912 D7 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D8 2.93459 -0.00123 0.00000 -0.04453 -0.04457 2.89002 D9 -2.93445 0.00123 0.00000 0.04437 0.04441 -2.89004 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 -0.56038 -0.00111 0.00000 -0.02159 -0.02150 -0.58188 D12 -2.72987 -0.00125 0.00000 -0.03343 -0.03353 -2.76340 D13 1.54667 -0.00089 0.00000 -0.02758 -0.02756 1.51911 D14 2.97324 0.00034 0.00000 0.01517 0.01531 2.98855 D15 0.80374 0.00019 0.00000 0.00333 0.00329 0.80703 D16 -1.20289 0.00055 0.00000 0.00918 0.00925 -1.19365 D17 1.21012 0.00039 0.00000 0.00138 0.00144 1.21157 D18 -0.95937 0.00024 0.00000 -0.01046 -0.01058 -0.96995 D19 -2.96601 0.00060 0.00000 -0.00461 -0.00462 -2.97063 D20 -0.95855 -0.00103 0.00000 -0.00192 -0.00158 -0.96013 D21 0.98989 -0.00076 0.00000 -0.00732 -0.00734 0.98255 D22 -3.05637 -0.00041 0.00000 -0.00319 -0.00320 -3.05957 D23 1.16077 -0.00087 0.00000 -0.00357 -0.00325 1.15752 D24 3.10921 -0.00061 0.00000 -0.00897 -0.00901 3.10019 D25 -0.93706 -0.00025 0.00000 -0.00484 -0.00487 -0.94193 D26 -3.07268 -0.00109 0.00000 0.00210 0.00234 -3.07034 D27 -1.12424 -0.00083 0.00000 -0.00330 -0.00342 -1.12766 D28 1.11268 -0.00048 0.00000 0.00083 0.00072 1.11340 D29 2.95465 0.00008 0.00000 0.01107 0.01087 2.96552 D30 0.02063 0.00130 0.00000 0.05567 0.05554 0.07617 D31 -0.59051 -0.00138 0.00000 -0.02422 -0.02421 -0.61472 D32 2.75866 -0.00016 0.00000 0.02039 0.02046 2.77912 D33 1.13858 -0.00100 0.00000 -0.00831 -0.00844 1.13014 D34 -1.79544 0.00021 0.00000 0.03629 0.03623 -1.75921 D35 2.72987 0.00125 0.00000 0.03342 0.03352 2.76339 D36 -1.54666 0.00089 0.00000 0.02755 0.02754 -1.51912 D37 0.56040 0.00111 0.00000 0.02156 0.02148 0.58188 D38 -0.80373 -0.00019 0.00000 -0.00328 -0.00323 -0.80697 D39 1.20292 -0.00055 0.00000 -0.00914 -0.00921 1.19371 D40 -2.97320 -0.00033 0.00000 -0.01514 -0.01528 -2.98848 D41 0.95930 -0.00024 0.00000 0.01055 0.01068 0.96998 D42 2.96595 -0.00060 0.00000 0.00469 0.00470 2.97065 D43 -1.21017 -0.00038 0.00000 -0.00131 -0.00137 -1.21154 D44 -0.98933 0.00076 0.00000 0.00706 0.00708 -0.98225 D45 0.95904 0.00102 0.00000 0.00170 0.00135 0.96039 D46 3.05689 0.00041 0.00000 0.00297 0.00298 3.05987 D47 -3.10867 0.00061 0.00000 0.00873 0.00877 -3.09991 D48 -1.16030 0.00087 0.00000 0.00336 0.00304 -1.15727 D49 0.93755 0.00025 0.00000 0.00463 0.00466 0.94221 D50 1.12478 0.00083 0.00000 0.00305 0.00317 1.12795 D51 3.07315 0.00109 0.00000 -0.00231 -0.00256 3.07059 D52 -1.11218 0.00048 0.00000 -0.00104 -0.00093 -1.11311 D53 -0.60790 -0.00015 0.00000 -0.01449 -0.01447 -0.62237 D54 -2.62873 -0.00005 0.00000 -0.00926 -0.00920 -2.63793 D55 1.58646 -0.00062 0.00000 -0.01101 -0.01096 1.57549 D56 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D57 2.16670 -0.00011 0.00000 0.00799 0.00788 2.17457 D58 -2.08552 0.00001 0.00000 0.00778 0.00777 -2.07774 D59 -2.16664 0.00010 0.00000 -0.00804 -0.00792 -2.17456 D60 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D61 2.03102 0.00011 0.00000 -0.00025 -0.00014 2.03088 D62 2.08555 -0.00001 0.00000 -0.00782 -0.00780 2.07775 D63 -2.03094 -0.00011 0.00000 0.00019 0.00008 -2.03086 D64 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D65 -0.35022 0.00042 0.00000 0.02336 0.02325 -0.32697 D66 0.60767 0.00015 0.00000 0.01451 0.01449 0.62215 D67 -1.58674 0.00062 0.00000 0.01106 0.01102 -1.57573 D68 2.62847 0.00005 0.00000 0.00930 0.00924 2.63770 D69 0.35072 -0.00042 0.00000 -0.02350 -0.02340 0.32732 D70 1.91023 -0.00082 0.00000 -0.06681 -0.06673 1.84350 D71 -0.03737 -0.00082 0.00000 -0.05757 -0.05741 -0.09477 D72 -2.74570 -0.00066 0.00000 -0.05631 -0.05607 -2.80178 D73 -1.21843 -0.00031 0.00000 -0.06744 -0.06747 -1.28590 D74 3.11716 -0.00031 0.00000 -0.05820 -0.05815 3.05901 D75 0.40882 -0.00015 0.00000 -0.05694 -0.05682 0.35201 D76 0.06165 0.00144 0.00000 0.09507 0.09512 0.15677 D77 -3.09121 0.00093 0.00000 0.09538 0.09554 -2.99567 D78 -0.00029 0.00000 0.00000 0.00013 0.00013 -0.00016 D79 -1.84922 0.00007 0.00000 0.01937 0.01952 -1.82970 D80 1.76316 0.00052 0.00000 0.02035 0.02040 1.78356 D81 1.84888 -0.00007 0.00000 -0.01920 -0.01934 1.82953 D82 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00002 D83 -2.67086 0.00045 0.00000 0.00102 0.00092 -2.66994 D84 -1.76365 -0.00052 0.00000 -0.02015 -0.02020 -1.78385 D85 2.67061 -0.00045 0.00000 -0.00091 -0.00082 2.66979 D86 -0.00020 0.00000 0.00000 0.00007 0.00007 -0.00013 D87 -0.66735 0.00007 0.00000 0.01898 0.01864 -0.64871 D88 -2.40621 0.00011 0.00000 0.02833 0.02789 -2.37832 D89 1.25938 0.00035 0.00000 0.02879 0.02850 1.28788 D90 -1.91004 0.00082 0.00000 0.06670 0.06663 -1.84341 D91 1.21855 0.00031 0.00000 0.06742 0.06745 1.28601 D92 0.03746 0.00082 0.00000 0.05750 0.05734 0.09480 D93 -3.11714 0.00031 0.00000 0.05822 0.05817 -3.05897 D94 2.74593 0.00066 0.00000 0.05621 0.05597 2.80190 D95 -0.40867 0.00015 0.00000 0.05692 0.05680 -0.35187 D96 0.66709 -0.00007 0.00000 -0.01891 -0.01857 0.64852 D97 -1.25968 -0.00035 0.00000 -0.02868 -0.02839 -1.28807 D98 2.40575 -0.00011 0.00000 -0.02818 -0.02774 2.37801 D99 -0.06169 -0.00144 0.00000 -0.09505 -0.09510 -0.15678 D100 3.09123 -0.00094 0.00000 -0.09543 -0.09559 2.99565 Item Value Threshold Converged? Maximum Force 0.004805 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.135664 0.001800 NO RMS Displacement 0.020646 0.001200 NO Predicted change in Energy=-1.388944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899532 -0.701481 1.480645 2 6 0 1.309292 -1.365668 0.328882 3 6 0 1.309039 1.365657 0.329506 4 6 0 0.899393 0.700865 1.480957 5 1 0 0.372271 -1.241825 2.262380 6 1 0 0.372026 1.240752 2.262936 7 1 0 1.157050 2.440265 0.259422 8 1 0 1.157565 -2.440284 0.258336 9 6 0 2.417230 0.779280 -0.520573 10 1 0 2.365580 1.174472 -1.541044 11 1 0 3.367859 1.143953 -0.107813 12 6 0 2.417372 -0.778680 -0.520931 13 1 0 2.365809 -1.173405 -1.541587 14 1 0 3.368066 -1.143364 -0.108332 15 6 0 -1.496341 -1.142031 -0.263135 16 6 0 -0.338510 -0.696838 -1.069300 17 6 0 -0.338574 0.696984 -1.069153 18 6 0 -1.496442 1.141921 -0.262922 19 8 0 -2.079950 -0.000140 0.297311 20 1 0 0.070182 -1.343291 -1.834112 21 1 0 0.070160 1.343630 -1.833776 22 8 0 -1.930577 -2.243379 -0.052318 23 8 0 -1.930803 2.243182 -0.051907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391260 0.000000 3 C 2.401223 2.731325 0.000000 4 C 1.402345 2.401218 1.391257 0.000000 5 H 1.086777 2.152152 3.378238 2.159287 0.000000 6 H 2.159284 3.378232 2.152149 1.086778 2.482577 7 H 3.380572 3.809610 1.087564 2.141039 4.264447 8 H 2.141041 1.087565 3.809619 3.380572 2.463571 9 C 2.915636 2.559278 1.514781 2.513185 4.001443 10 H 3.846960 3.326362 2.156800 3.392122 4.927251 11 H 3.467198 3.275149 2.116398 2.968811 4.503698 12 C 2.513185 1.514787 2.559262 2.915624 3.484789 13 H 3.392133 2.156815 3.326348 3.846951 4.295235 14 H 2.968799 2.116395 3.275131 3.467184 3.821617 15 C 2.995840 2.876121 3.809183 3.489650 3.143230 16 C 2.834606 2.262189 2.987468 3.160662 3.449973 17 C 3.160708 2.987389 2.262299 2.834719 3.919616 18 C 3.489820 3.809249 2.876066 2.995942 3.943537 19 O 3.281687 3.654124 3.653995 3.281601 3.378855 20 H 3.476687 2.492878 3.681631 3.981940 4.108868 21 H 3.981924 3.681417 2.493009 3.476812 4.853281 22 O 3.568885 3.378230 4.864775 4.362136 3.415266 23 O 4.362401 4.864875 3.378180 3.569092 4.775494 6 7 8 9 10 6 H 0.000000 7 H 2.463567 0.000000 8 H 4.264448 4.880550 0.000000 9 C 3.484786 2.226054 3.543875 0.000000 10 H 4.295219 2.510867 4.214681 1.095539 0.000000 11 H 3.821627 2.589008 4.226845 1.098660 1.749184 12 C 4.001432 3.543863 2.226050 1.557960 2.204113 13 H 4.927242 4.214658 2.510888 2.204108 2.347877 14 H 4.503685 4.226847 2.588969 2.184169 2.903448 15 C 3.943283 4.488473 3.000102 4.367350 4.681204 16 C 3.919556 3.720702 2.653387 3.173977 3.322115 17 C 3.450138 2.653494 3.720633 2.811079 2.786238 18 C 3.143390 2.999927 4.488614 3.938873 4.068153 19 O 3.378710 4.054032 4.054297 4.636923 4.951969 20 H 4.853266 4.458639 2.600796 3.426270 3.419631 21 H 4.109106 2.601041 4.458406 2.748040 2.320185 22 O 4.775097 5.618464 3.109968 5.315934 5.688143 23 O 3.415609 3.109759 5.618640 4.611728 4.671035 11 12 13 14 15 11 H 0.000000 12 C 2.184172 0.000000 13 H 2.903439 1.095540 0.000000 14 H 2.287317 1.098659 1.749184 0.000000 15 C 5.376828 3.938988 4.068369 4.866870 0.000000 16 C 4.248546 2.811101 2.786308 3.855068 1.479416 17 C 3.855074 3.173856 3.321932 4.248439 2.317772 18 C 4.866774 4.367289 4.681100 5.376790 2.283952 19 O 5.581370 4.636975 4.952057 5.581432 1.399505 20 H 4.476736 2.748187 2.320417 3.727510 2.227660 21 H 3.727416 3.425954 3.419187 4.476436 3.331568 22 O 6.288920 4.611897 4.671370 5.411911 1.202486 23 O 5.411769 5.315849 5.687977 6.288870 3.419509 16 17 18 19 20 16 C 0.000000 17 C 1.393822 0.000000 18 C 2.317776 1.479404 0.000000 19 O 2.320695 2.320689 1.399516 0.000000 20 H 1.081604 2.216972 3.331550 3.312111 0.000000 21 H 2.216967 1.081602 2.227669 3.312132 2.686921 22 O 2.441458 3.494876 3.419515 2.275230 2.826302 23 O 3.494882 2.441457 1.202486 2.275234 4.476938 21 22 23 21 H 0.000000 22 O 4.476960 0.000000 23 O 2.826323 4.486561 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 -0.937354 0.701369 1.462628 2 6 0 -1.312152 1.365691 0.299096 3 6 0 -1.312066 -1.365634 0.299458 4 6 0 -0.937301 -0.700977 1.462805 5 1 0 -0.433883 1.241607 2.259964 6 1 0 -0.433789 -1.240970 2.260282 7 1 0 -1.158091 -2.440244 0.233883 8 1 0 -1.158309 2.440305 0.233264 9 6 0 -2.394081 -0.779111 -0.583602 10 1 0 -2.311698 -1.174208 -1.602089 11 1 0 -3.356747 -1.143770 -0.199738 12 6 0 -2.394128 0.778849 -0.583810 13 1 0 -2.311782 1.173670 -1.602408 14 1 0 -3.356815 1.143547 -0.200038 15 6 0 1.510048 1.141951 -0.208051 16 6 0 0.377035 0.696903 -1.048816 17 6 0 0.377019 -0.696919 -1.048804 18 6 0 1.510019 -1.142001 -0.208061 19 8 0 2.076425 -0.000028 0.369629 20 1 0 -0.008368 1.343453 -1.825543 21 1 0 -0.008502 -1.343468 -1.825471 22 8 0 1.937787 2.243254 0.015876 23 8 0 1.937757 -2.243307 0.015850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243630 0.8475978 0.6463271 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4339914235 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ENDOTSreop6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000027 0.003661 0.000012 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683364827 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0092 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 0.000120084 -0.000244359 0.000472261 2 6 -0.000487132 0.000138461 -0.000187982 3 6 -0.000487096 -0.000139831 -0.000187804 4 6 0.000118924 0.000245971 0.000472451 5 1 0.000030997 0.000052287 -0.000038572 6 1 0.000030419 -0.000052175 -0.000038859 7 1 0.000115576 -0.000038800 0.000043706 8 1 0.000115033 0.000039157 0.000044196 9 6 0.000498383 0.000345010 -0.000140833 10 1 0.000325070 -0.000048390 0.000261403 11 1 -0.000355708 -0.000205835 -0.000129459 12 6 0.000497914 -0.000344953 -0.000141892 13 1 0.000323076 0.000047481 0.000261688 14 1 -0.000355984 0.000205502 -0.000129647 15 6 -0.000208258 -0.001008029 0.000434684 16 6 0.000241891 -0.000764388 -0.000217506 17 6 0.000240351 0.000764271 -0.000215168 18 6 -0.000209101 0.001007770 0.000433660 19 8 -0.000446141 -0.000000605 0.000362898 20 1 -0.000507843 0.000102236 -0.000272955 21 1 -0.000509917 -0.000100471 -0.000272437 22 8 0.000454398 0.001138151 -0.000406966 23 8 0.000455064 -0.001138458 -0.000406868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138458 RMS 0.000398333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280022 RMS 0.000170250 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02746 0.00074 0.00163 0.00521 0.00657 Eigenvalues --- 0.00968 0.00992 0.01410 0.01431 0.01495 Eigenvalues --- 0.01506 0.01690 0.02009 0.02167 0.02629 Eigenvalues --- 0.02867 0.02867 0.03230 0.03681 0.03815 Eigenvalues --- 0.03888 0.04019 0.04139 0.04423 0.04572 Eigenvalues --- 0.05123 0.05735 0.06041 0.06943 0.07278 Eigenvalues --- 0.07865 0.09225 0.10650 0.11570 0.11913 Eigenvalues --- 0.12467 0.13120 0.15137 0.16606 0.22660 Eigenvalues --- 0.22973 0.23259 0.24381 0.25518 0.25699 Eigenvalues --- 0.26196 0.27746 0.28361 0.28929 0.29214 Eigenvalues --- 0.31372 0.32599 0.32730 0.32937 0.33070 Eigenvalues --- 0.33373 0.33451 0.34069 0.40285 0.41583 Eigenvalues --- 0.43822 0.80559 0.82131 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D31 D37 1 -0.52063 -0.52055 0.14706 -0.14703 0.13991 D11 D85 D83 D5 D32 1 -0.13991 -0.13889 0.13882 0.13816 -0.13815 RFO step: Lambda0=1.938588166D-06 Lambda=-6.32985700D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00510830 RMS(Int)= 0.00002735 Iteration 2 RMS(Cart)= 0.00002726 RMS(Int)= 0.00001327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62910 0.00029 0.00000 -0.00025 -0.00025 2.62885 R2 2.65005 0.00013 0.00000 0.00168 0.00167 2.65172 R3 2.05371 -0.00007 0.00000 -0.00018 -0.00018 2.05353 R4 2.05520 -0.00006 0.00000 -0.00014 -0.00014 2.05506 R5 2.86253 0.00018 0.00000 0.00037 0.00034 2.86287 R6 4.27492 0.00009 0.00000 0.01245 0.01245 4.28737 R7 2.62909 0.00029 0.00000 -0.00023 -0.00023 2.62886 R8 2.05520 -0.00006 0.00000 -0.00014 -0.00014 2.05506 R9 2.86252 0.00018 0.00000 0.00038 0.00035 2.86287 R10 4.27513 0.00009 0.00000 0.01217 0.01217 4.28730 R11 2.05371 -0.00007 0.00000 -0.00018 -0.00018 2.05353 R12 2.07027 -0.00018 0.00000 -0.00097 -0.00098 2.06929 R13 2.07617 -0.00042 0.00000 -0.00134 -0.00134 2.07482 R14 2.94412 0.00007 0.00000 0.00081 0.00082 2.94494 R15 4.38451 0.00028 0.00000 0.04736 0.04737 4.43188 R16 2.07027 -0.00018 0.00000 -0.00097 -0.00098 2.06929 R17 2.07617 -0.00042 0.00000 -0.00134 -0.00134 2.07483 R18 4.38495 0.00028 0.00000 0.04700 0.04701 4.43196 R19 2.79569 0.00001 0.00000 0.00031 0.00031 2.79600 R20 2.64468 0.00026 0.00000 0.00129 0.00130 2.64598 R21 2.27237 -0.00128 0.00000 -0.00163 -0.00163 2.27074 R22 2.63394 0.00032 0.00000 -0.00008 -0.00009 2.63385 R23 2.04393 -0.00003 0.00000 0.00005 0.00006 2.04399 R24 2.79567 0.00001 0.00000 0.00034 0.00034 2.79601 R25 2.04393 -0.00003 0.00000 0.00006 0.00006 2.04400 R26 2.64470 0.00026 0.00000 0.00126 0.00127 2.64597 R27 2.27237 -0.00128 0.00000 -0.00163 -0.00163 2.27074 A1 2.06873 -0.00005 0.00000 -0.00022 -0.00023 2.06851 A2 2.09557 0.00005 0.00000 0.00045 0.00045 2.09602 A3 2.09092 0.00000 0.00000 -0.00055 -0.00055 2.09037 A4 2.07639 -0.00005 0.00000 0.00022 0.00021 2.07660 A5 2.08850 0.00001 0.00000 -0.00110 -0.00110 2.08741 A6 1.72742 0.00017 0.00000 0.00025 0.00025 1.72767 A7 2.03594 -0.00002 0.00000 -0.00040 -0.00041 2.03554 A8 1.72179 0.00001 0.00000 -0.00034 -0.00033 1.72146 A9 1.64239 -0.00005 0.00000 0.00309 0.00309 1.64547 A10 2.07639 -0.00005 0.00000 0.00020 0.00020 2.07659 A11 2.08851 0.00001 0.00000 -0.00111 -0.00111 2.08740 A12 1.72744 0.00017 0.00000 0.00025 0.00025 1.72769 A13 2.03596 -0.00002 0.00000 -0.00042 -0.00042 2.03553 A14 1.72180 0.00001 0.00000 -0.00033 -0.00033 1.72147 A15 1.64229 -0.00005 0.00000 0.00318 0.00317 1.64547 A16 2.06874 -0.00005 0.00000 -0.00023 -0.00024 2.06851 A17 2.09092 0.00000 0.00000 -0.00055 -0.00055 2.09037 A18 2.09557 0.00005 0.00000 0.00045 0.00045 2.09602 A19 1.92688 0.00005 0.00000 0.00212 0.00209 1.92897 A20 1.86888 0.00000 0.00000 -0.00150 -0.00149 1.86739 A21 1.96850 -0.00001 0.00000 -0.00013 -0.00013 1.96836 A22 1.84524 0.00000 0.00000 -0.00069 -0.00069 1.84455 A23 1.93962 -0.00001 0.00000 0.00153 0.00156 1.94118 A24 1.90915 -0.00002 0.00000 -0.00155 -0.00155 1.90759 A25 1.76243 0.00005 0.00000 -0.00309 -0.00310 1.75934 A26 1.96851 -0.00001 0.00000 -0.00014 -0.00014 1.96837 A27 1.92689 0.00005 0.00000 0.00212 0.00208 1.92897 A28 1.86887 0.00000 0.00000 -0.00150 -0.00149 1.86738 A29 1.93961 -0.00001 0.00000 0.00154 0.00156 1.94117 A30 1.90914 -0.00002 0.00000 -0.00155 -0.00155 1.90759 A31 1.84524 0.00000 0.00000 -0.00069 -0.00069 1.84455 A32 1.76236 0.00005 0.00000 -0.00304 -0.00305 1.75930 A33 1.87449 0.00020 0.00000 0.00070 0.00070 1.87519 A34 2.28335 -0.00023 0.00000 -0.00117 -0.00117 2.28218 A35 2.12528 0.00004 0.00000 0.00051 0.00051 2.12579 A36 1.71561 -0.00006 0.00000 -0.00690 -0.00693 1.70868 A37 1.87090 -0.00003 0.00000 -0.00085 -0.00085 1.87005 A38 1.55589 0.00014 0.00000 0.00899 0.00901 1.56490 A39 1.87636 -0.00006 0.00000 -0.00010 -0.00009 1.87627 A40 2.09576 0.00007 0.00000 -0.00075 -0.00072 2.09504 A41 2.21151 -0.00004 0.00000 -0.00040 -0.00044 2.21107 A42 1.87088 -0.00003 0.00000 -0.00081 -0.00081 1.87007 A43 1.71548 -0.00006 0.00000 -0.00679 -0.00682 1.70866 A44 1.55593 0.00014 0.00000 0.00900 0.00902 1.56494 A45 1.87638 -0.00006 0.00000 -0.00012 -0.00011 1.87626 A46 2.21151 -0.00004 0.00000 -0.00042 -0.00046 2.21105 A47 2.09580 0.00007 0.00000 -0.00079 -0.00076 2.09504 A48 1.87449 0.00020 0.00000 0.00071 0.00070 1.87519 A49 2.28337 -0.00023 0.00000 -0.00119 -0.00119 2.28218 A50 2.12527 0.00004 0.00000 0.00053 0.00052 2.12579 A51 1.90885 -0.00027 0.00000 -0.00166 -0.00166 1.90719 A52 1.81411 -0.00013 0.00000 -0.01069 -0.01069 1.80342 A53 1.81428 -0.00013 0.00000 -0.01088 -0.01088 1.80340 D1 -2.96558 -0.00004 0.00000 -0.00073 -0.00074 -2.96632 D2 0.61473 0.00011 0.00000 0.00259 0.00259 0.61732 D3 -1.13022 0.00006 0.00000 -0.00091 -0.00092 -1.13113 D4 -0.07624 -0.00008 0.00000 -0.00226 -0.00227 -0.07851 D5 -2.77912 0.00007 0.00000 0.00106 0.00106 -2.77806 D6 1.75912 0.00002 0.00000 -0.00244 -0.00244 1.75667 D7 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D8 2.89002 -0.00003 0.00000 -0.00138 -0.00138 2.88865 D9 -2.89004 0.00003 0.00000 0.00142 0.00141 -2.88863 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.58188 -0.00012 0.00000 -0.00249 -0.00248 -0.58436 D12 -2.76340 -0.00013 0.00000 -0.00604 -0.00605 -2.76946 D13 1.51911 -0.00015 0.00000 -0.00548 -0.00548 1.51363 D14 2.98855 0.00004 0.00000 0.00061 0.00061 2.98916 D15 0.80703 0.00002 0.00000 -0.00295 -0.00296 0.80407 D16 -1.19365 0.00000 0.00000 -0.00239 -0.00239 -1.19603 D17 1.21157 0.00006 0.00000 -0.00057 -0.00057 1.21100 D18 -0.96995 0.00004 0.00000 -0.00412 -0.00414 -0.97409 D19 -2.97063 0.00002 0.00000 -0.00357 -0.00356 -2.97419 D20 -0.96013 0.00008 0.00000 0.00336 0.00335 -0.95678 D21 0.98255 -0.00001 0.00000 0.00033 0.00034 0.98288 D22 -3.05957 0.00000 0.00000 0.00315 0.00314 -3.05643 D23 1.15752 0.00008 0.00000 0.00356 0.00355 1.16107 D24 3.10019 -0.00001 0.00000 0.00053 0.00053 3.10073 D25 -0.94193 0.00000 0.00000 0.00335 0.00334 -0.93858 D26 -3.07034 0.00005 0.00000 0.00374 0.00373 -3.06661 D27 -1.12766 -0.00004 0.00000 0.00072 0.00071 -1.12695 D28 1.11340 -0.00003 0.00000 0.00353 0.00352 1.11692 D29 2.96552 0.00004 0.00000 0.00080 0.00080 2.96632 D30 0.07617 0.00008 0.00000 0.00237 0.00237 0.07854 D31 -0.61472 -0.00011 0.00000 -0.00264 -0.00263 -0.61735 D32 2.77912 -0.00007 0.00000 -0.00107 -0.00107 2.77805 D33 1.13014 -0.00006 0.00000 0.00097 0.00097 1.13111 D34 -1.75921 -0.00002 0.00000 0.00254 0.00254 -1.75667 D35 2.76339 0.00013 0.00000 0.00604 0.00605 2.76944 D36 -1.51912 0.00015 0.00000 0.00548 0.00548 -1.51364 D37 0.58188 0.00012 0.00000 0.00248 0.00248 0.58435 D38 -0.80697 -0.00002 0.00000 0.00283 0.00285 -0.80412 D39 1.19371 0.00000 0.00000 0.00228 0.00227 1.19598 D40 -2.98848 -0.00004 0.00000 -0.00073 -0.00073 -2.98920 D41 0.96998 -0.00004 0.00000 0.00406 0.00408 0.97406 D42 2.97065 -0.00002 0.00000 0.00351 0.00350 2.97416 D43 -1.21154 -0.00006 0.00000 0.00050 0.00050 -1.21103 D44 -0.98225 0.00001 0.00000 -0.00060 -0.00061 -0.98285 D45 0.96039 -0.00008 0.00000 -0.00359 -0.00359 0.95680 D46 3.05987 0.00000 0.00000 -0.00341 -0.00341 3.05646 D47 -3.09991 0.00001 0.00000 -0.00079 -0.00080 -3.10070 D48 -1.15727 -0.00008 0.00000 -0.00379 -0.00378 -1.16105 D49 0.94221 0.00000 0.00000 -0.00361 -0.00360 0.93861 D50 1.12795 0.00004 0.00000 -0.00098 -0.00098 1.12698 D51 3.07059 -0.00006 0.00000 -0.00397 -0.00396 3.06663 D52 -1.11311 0.00003 0.00000 -0.00379 -0.00378 -1.11689 D53 -0.62237 0.00000 0.00000 -0.00332 -0.00333 -0.62570 D54 -2.63793 -0.00002 0.00000 -0.00222 -0.00222 -2.64015 D55 1.57549 0.00001 0.00000 -0.00077 -0.00078 1.57472 D56 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D57 2.17457 0.00005 0.00000 0.00391 0.00389 2.17846 D58 -2.07774 0.00003 0.00000 0.00303 0.00302 -2.07472 D59 -2.17456 -0.00005 0.00000 -0.00389 -0.00387 -2.17843 D60 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D61 2.03088 -0.00002 0.00000 -0.00087 -0.00086 2.03002 D62 2.07775 -0.00003 0.00000 -0.00300 -0.00299 2.07475 D63 -2.03086 0.00002 0.00000 0.00089 0.00088 -2.02998 D64 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D65 -0.32697 0.00005 0.00000 0.00601 0.00598 -0.32099 D66 0.62215 0.00000 0.00000 0.00355 0.00356 0.62571 D67 -1.57573 -0.00001 0.00000 0.00101 0.00102 -1.57471 D68 2.63770 0.00002 0.00000 0.00245 0.00245 2.64016 D69 0.32732 -0.00005 0.00000 -0.00633 -0.00630 0.32101 D70 1.84350 -0.00006 0.00000 -0.00529 -0.00529 1.83821 D71 -0.09477 0.00000 0.00000 -0.00162 -0.00162 -0.09639 D72 -2.80178 0.00007 0.00000 0.00101 0.00102 -2.80075 D73 -1.28590 -0.00015 0.00000 -0.00961 -0.00961 -1.29550 D74 3.05901 -0.00008 0.00000 -0.00593 -0.00594 3.05307 D75 0.35201 -0.00001 0.00000 -0.00330 -0.00329 0.34871 D76 0.15677 -0.00004 0.00000 0.00250 0.00250 0.15927 D77 -2.99567 0.00004 0.00000 0.00632 0.00633 -2.98934 D78 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00001 D79 -1.82970 0.00010 0.00000 0.00816 0.00818 -1.82153 D80 1.78356 0.00014 0.00000 0.01129 0.01130 1.79486 D81 1.82953 -0.00010 0.00000 -0.00800 -0.00802 1.82151 D82 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D83 -2.66994 0.00004 0.00000 0.00315 0.00314 -2.66680 D84 -1.78385 -0.00014 0.00000 -0.01096 -0.01097 -1.79482 D85 2.66979 -0.00004 0.00000 -0.00295 -0.00294 2.66685 D86 -0.00013 0.00000 0.00000 0.00019 0.00019 0.00005 D87 -0.64871 0.00003 0.00000 0.00566 0.00561 -0.64310 D88 -2.37832 0.00001 0.00000 0.00846 0.00843 -2.36989 D89 1.28788 0.00009 0.00000 0.01159 0.01155 1.29944 D90 -1.84341 0.00006 0.00000 0.00519 0.00519 -1.83823 D91 1.28601 0.00015 0.00000 0.00949 0.00949 1.29549 D92 0.09480 0.00000 0.00000 0.00160 0.00160 0.09640 D93 -3.05897 0.00008 0.00000 0.00590 0.00590 -3.05307 D94 2.80190 -0.00007 0.00000 -0.00119 -0.00120 2.80070 D95 -0.35187 0.00001 0.00000 0.00311 0.00310 -0.34877 D96 0.64852 -0.00003 0.00000 -0.00549 -0.00543 0.64309 D97 -1.28807 -0.00009 0.00000 -0.01147 -0.01144 -1.29951 D98 2.37801 -0.00001 0.00000 -0.00816 -0.00813 2.36988 D99 -0.15678 0.00004 0.00000 -0.00249 -0.00249 -0.15928 D100 2.99565 -0.00004 0.00000 -0.00630 -0.00631 2.98934 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.025750 0.001800 NO RMS Displacement 0.005110 0.001200 NO Predicted change in Energy=-3.090840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899316 -0.701868 1.479103 2 6 0 1.309470 -1.365763 0.327470 3 6 0 1.309231 1.365759 0.327970 4 6 0 0.899205 0.701363 1.479367 5 1 0 0.370583 -1.241606 2.260129 6 1 0 0.370387 1.240722 2.260597 7 1 0 1.158161 2.440410 0.257679 8 1 0 1.158567 -2.440410 0.256760 9 6 0 2.420235 0.779449 -0.518811 10 1 0 2.375741 1.175991 -1.538540 11 1 0 3.368238 1.142294 -0.100329 12 6 0 2.420374 -0.778945 -0.519088 13 1 0 2.375972 -1.175130 -1.538960 14 1 0 3.368436 -1.141769 -0.100718 15 6 0 -1.494941 -1.141956 -0.259443 16 6 0 -0.343577 -0.696756 -1.075108 17 6 0 -0.343670 0.697020 -1.074846 18 6 0 -1.495102 1.141758 -0.259014 19 8 0 -2.073550 -0.000244 0.308217 20 1 0 0.056748 -1.342772 -1.844743 21 1 0 0.056534 1.343360 -1.844274 22 8 0 -1.929411 -2.242605 -0.050392 23 8 0 -1.929719 2.242271 -0.049555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391129 0.000000 3 C 2.401712 2.731523 0.000000 4 C 1.403231 2.401707 1.391135 0.000000 5 H 1.086682 2.152230 3.378262 2.159667 0.000000 6 H 2.159665 3.378257 2.152234 1.086682 2.482328 7 H 3.381240 3.809819 1.087491 2.140996 4.264660 8 H 2.140995 1.087491 3.809816 3.381238 2.464048 9 C 2.915330 2.559673 1.514968 2.512437 4.001030 10 H 3.848682 3.328580 2.158082 3.393109 4.929028 11 H 3.462819 3.272903 2.114920 2.964116 4.498964 12 C 2.512434 1.514967 2.559669 2.915319 3.484213 13 H 3.393109 2.158085 3.328585 3.848683 4.296403 14 H 2.964102 2.114914 3.272888 3.462788 3.817157 15 C 2.991436 2.873896 3.807502 3.486148 3.136615 16 C 2.840564 2.268779 2.992386 3.166163 3.454083 17 C 3.166158 2.992396 2.268741 2.840556 3.923071 18 C 3.486150 3.807525 2.873849 2.991424 3.937928 19 O 3.271266 3.648265 3.648227 3.271256 3.365223 20 H 3.488357 2.507658 3.691279 3.992234 4.118094 21 H 3.992251 3.691296 2.507667 3.488386 4.860740 22 O 3.565799 3.376681 4.863358 4.359837 3.410348 23 O 4.359838 4.863373 3.376624 3.565783 4.771103 6 7 8 9 10 6 H 0.000000 7 H 2.464046 0.000000 8 H 4.264659 4.880820 0.000000 9 C 3.484215 2.225884 3.544123 0.000000 10 H 4.296403 2.511506 4.216986 1.095022 0.000000 11 H 3.817168 2.587995 4.224444 1.097950 1.747751 12 C 4.001018 3.544121 2.225885 1.558394 2.205232 13 H 4.929031 4.217002 2.511498 2.205230 2.351121 14 H 4.498930 4.224425 2.588007 2.182879 2.902548 15 C 3.937919 4.487729 2.998925 4.368944 4.689473 16 C 3.923072 3.724694 2.659067 3.182342 3.334163 17 C 3.454081 2.659046 3.724695 2.820485 2.799933 18 C 3.136604 2.998878 4.487750 3.940637 4.076982 19 O 3.365206 4.050099 4.050140 4.635299 4.958854 20 H 4.860723 4.466067 2.614408 3.442091 3.437391 21 H 4.118131 2.614441 4.466065 2.768019 2.345252 22 O 4.771091 5.617708 3.109513 5.317108 5.695237 23 O 3.410336 3.109445 5.617725 4.613257 4.678784 11 12 13 14 15 11 H 0.000000 12 C 2.182880 0.000000 13 H 2.902534 1.095022 0.000000 14 H 2.284063 1.097951 1.747752 0.000000 15 C 5.375280 3.940671 4.077037 4.865967 0.000000 16 C 4.255569 2.820521 2.799991 3.863484 1.479578 17 C 3.863446 3.182338 3.334186 4.255561 2.317788 18 C 4.865928 4.368946 4.689503 5.375272 2.283714 19 O 5.575425 4.635317 4.958898 5.575439 1.400190 20 H 4.492716 2.768030 2.345295 3.748240 2.227385 21 H 3.748220 3.442097 3.437412 4.492721 3.331000 22 O 6.286901 4.613307 4.678852 5.411243 1.201622 23 O 5.411181 5.317096 5.695255 6.286874 3.418490 16 17 18 19 20 16 C 0.000000 17 C 1.393776 0.000000 18 C 2.317790 1.479584 0.000000 19 O 2.321966 2.321966 1.400186 0.000000 20 H 1.081635 2.216715 3.331015 3.312973 0.000000 21 H 2.216704 1.081636 2.227390 3.312966 2.686132 22 O 2.440197 3.493634 3.418488 2.275426 2.823867 23 O 3.493634 2.440199 1.201621 2.275425 4.474515 21 22 23 21 H 0.000000 22 O 4.474498 0.000000 23 O 2.823873 4.484876 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 -0.935320 0.701629 1.461130 2 6 0 -1.311436 1.365767 0.298074 3 6 0 -1.311406 -1.365756 0.298074 4 6 0 -0.935316 -0.701602 1.461136 5 1 0 -0.429708 1.241184 2.257443 6 1 0 -0.429702 -1.241144 2.257457 7 1 0 -1.158413 -2.440405 0.232049 8 1 0 -1.158446 2.440415 0.232025 9 6 0 -2.397027 -0.779205 -0.580853 10 1 0 -2.322640 -1.175564 -1.598910 11 1 0 -3.356934 -1.142055 -0.190454 12 6 0 -2.397047 0.779189 -0.580845 13 1 0 -2.322692 1.175557 -1.598900 14 1 0 -3.356959 1.142008 -0.190425 15 6 0 1.508982 1.141854 -0.206287 16 6 0 0.382032 0.696891 -1.055488 17 6 0 0.382018 -0.696885 -1.055482 18 6 0 1.508968 -1.141860 -0.206277 19 8 0 2.070594 -0.000007 0.377905 20 1 0 0.004522 1.343079 -1.836426 21 1 0 0.004532 -1.343053 -1.836448 22 8 0 1.937204 2.242432 0.015635 23 8 0 1.937170 -2.242444 0.015648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239538 0.8474639 0.6465286 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3123351213 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ENDOTSreop6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000042 0.000003 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396562 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0092 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 -0.000028521 0.000007262 0.000003416 2 6 0.000024162 0.000031549 0.000087303 3 6 0.000025031 -0.000033183 0.000090404 4 6 -0.000028924 -0.000005692 0.000000257 5 1 0.000011013 0.000002281 -0.000001028 6 1 0.000010989 -0.000002012 -0.000000913 7 1 0.000002750 -0.000002749 0.000009797 8 1 0.000003301 0.000002572 0.000010454 9 6 0.000009363 -0.000067866 0.000005441 10 1 0.000010475 -0.000021908 -0.000083460 11 1 0.000040036 0.000005944 0.000007281 12 6 0.000009975 0.000067844 0.000005166 13 1 0.000009931 0.000021495 -0.000083437 14 1 0.000039887 -0.000005905 0.000006819 15 6 0.000057380 0.000190024 -0.000098661 16 6 -0.000052722 0.000011830 0.000019483 17 6 -0.000055313 -0.000011674 0.000018715 18 6 0.000058445 -0.000190909 -0.000101577 19 8 0.000101337 -0.000000328 -0.000025928 20 1 -0.000059011 -0.000007937 -0.000024259 21 1 -0.000057972 0.000009073 -0.000022487 22 8 -0.000065591 -0.000130298 0.000088358 23 8 -0.000066020 0.000130588 0.000088856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190909 RMS 0.000058087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157332 RMS 0.000026916 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02764 0.00074 0.00163 0.00521 0.00602 Eigenvalues --- 0.00976 0.00991 0.01410 0.01423 0.01495 Eigenvalues --- 0.01505 0.01696 0.02009 0.02168 0.02629 Eigenvalues --- 0.02861 0.02867 0.03230 0.03683 0.03815 Eigenvalues --- 0.03891 0.04019 0.04137 0.04423 0.04571 Eigenvalues --- 0.05122 0.05735 0.06041 0.06946 0.07278 Eigenvalues --- 0.07865 0.09218 0.10649 0.11568 0.11912 Eigenvalues --- 0.12466 0.13118 0.15137 0.16606 0.22658 Eigenvalues --- 0.22976 0.23259 0.24379 0.25517 0.25693 Eigenvalues --- 0.26196 0.27745 0.28363 0.28930 0.29212 Eigenvalues --- 0.31370 0.32598 0.32728 0.32937 0.33070 Eigenvalues --- 0.33373 0.33450 0.34069 0.40285 0.41580 Eigenvalues --- 0.43822 0.80559 0.82132 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D31 D37 1 0.52264 0.52252 -0.14623 0.14620 -0.13909 D11 D5 D32 D85 D83 1 0.13909 -0.13775 0.13774 0.13741 -0.13732 RFO step: Lambda0=1.532900931D-07 Lambda=-1.10597227D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063403 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62885 0.00000 0.00000 0.00020 0.00020 2.62905 R2 2.65172 -0.00003 0.00000 -0.00026 -0.00026 2.65146 R3 2.05353 0.00000 0.00000 -0.00003 -0.00003 2.05350 R4 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R5 2.86287 0.00005 0.00000 0.00018 0.00018 2.86305 R6 4.28737 0.00005 0.00000 -0.00044 -0.00044 4.28693 R7 2.62886 0.00000 0.00000 0.00017 0.00017 2.62904 R8 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R9 2.86287 0.00005 0.00000 0.00017 0.00017 2.86305 R10 4.28730 0.00005 0.00000 -0.00024 -0.00024 4.28706 R11 2.05353 0.00000 0.00000 -0.00003 -0.00003 2.05350 R12 2.06929 0.00007 0.00000 0.00020 0.00020 2.06949 R13 2.07482 0.00004 0.00000 0.00015 0.00015 2.07498 R14 2.94494 -0.00008 0.00000 -0.00024 -0.00024 2.94469 R15 4.43188 0.00003 0.00000 0.00485 0.00485 4.43674 R16 2.06929 0.00007 0.00000 0.00020 0.00020 2.06949 R17 2.07483 0.00004 0.00000 0.00015 0.00015 2.07498 R18 4.43196 0.00003 0.00000 0.00480 0.00480 4.43676 R19 2.79600 -0.00006 0.00000 -0.00016 -0.00016 2.79584 R20 2.64598 -0.00008 0.00000 -0.00032 -0.00032 2.64565 R21 2.27074 0.00016 0.00000 0.00025 0.00025 2.27098 R22 2.63385 -0.00002 0.00000 0.00033 0.00033 2.63419 R23 2.04399 0.00001 0.00000 0.00005 0.00005 2.04405 R24 2.79601 -0.00006 0.00000 -0.00018 -0.00018 2.79583 R25 2.04400 0.00001 0.00000 0.00005 0.00005 2.04405 R26 2.64597 -0.00007 0.00000 -0.00030 -0.00030 2.64567 R27 2.27074 0.00016 0.00000 0.00025 0.00025 2.27098 A1 2.06851 -0.00001 0.00000 -0.00013 -0.00013 2.06838 A2 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A3 2.09037 0.00001 0.00000 0.00015 0.00015 2.09052 A4 2.07660 -0.00002 0.00000 -0.00024 -0.00024 2.07636 A5 2.08741 0.00002 0.00000 0.00005 0.00005 2.08745 A6 1.72767 0.00001 0.00000 -0.00003 -0.00003 1.72764 A7 2.03554 0.00000 0.00000 -0.00006 -0.00006 2.03548 A8 1.72146 0.00000 0.00000 0.00013 0.00013 1.72159 A9 1.64547 -0.00001 0.00000 0.00051 0.00051 1.64598 A10 2.07659 -0.00002 0.00000 -0.00022 -0.00022 2.07637 A11 2.08740 0.00002 0.00000 0.00006 0.00006 2.08746 A12 1.72769 0.00001 0.00000 -0.00007 -0.00007 1.72762 A13 2.03553 0.00000 0.00000 -0.00005 -0.00005 2.03548 A14 1.72147 -0.00001 0.00000 0.00011 0.00011 1.72158 A15 1.64547 -0.00001 0.00000 0.00049 0.00049 1.64595 A16 2.06851 -0.00001 0.00000 -0.00013 -0.00013 2.06838 A17 2.09037 0.00001 0.00000 0.00015 0.00015 2.09052 A18 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A19 1.92897 0.00001 0.00000 0.00027 0.00027 1.92924 A20 1.86739 0.00001 0.00000 0.00001 0.00001 1.86740 A21 1.96836 -0.00001 0.00000 -0.00010 -0.00010 1.96826 A22 1.84455 0.00001 0.00000 0.00007 0.00007 1.84462 A23 1.94118 -0.00001 0.00000 -0.00029 -0.00029 1.94089 A24 1.90759 -0.00001 0.00000 0.00006 0.00006 1.90765 A25 1.75934 0.00000 0.00000 -0.00021 -0.00021 1.75913 A26 1.96837 -0.00001 0.00000 -0.00011 -0.00011 1.96826 A27 1.92897 0.00001 0.00000 0.00026 0.00026 1.92924 A28 1.86738 0.00001 0.00000 0.00003 0.00003 1.86740 A29 1.94117 -0.00001 0.00000 -0.00028 -0.00028 1.94089 A30 1.90759 -0.00001 0.00000 0.00006 0.00006 1.90765 A31 1.84455 0.00001 0.00000 0.00007 0.00007 1.84462 A32 1.75930 0.00000 0.00000 -0.00018 -0.00018 1.75913 A33 1.87519 -0.00002 0.00000 -0.00006 -0.00006 1.87513 A34 2.28218 0.00006 0.00000 0.00023 0.00023 2.28241 A35 2.12579 -0.00004 0.00000 -0.00017 -0.00017 2.12562 A36 1.70868 -0.00002 0.00000 -0.00054 -0.00054 1.70814 A37 1.87005 -0.00001 0.00000 -0.00007 -0.00007 1.86998 A38 1.56490 0.00002 0.00000 0.00163 0.00163 1.56653 A39 1.87627 0.00000 0.00000 -0.00009 -0.00009 1.87617 A40 2.09504 0.00000 0.00000 -0.00028 -0.00028 2.09476 A41 2.21107 0.00000 0.00000 -0.00021 -0.00021 2.21086 A42 1.87007 -0.00001 0.00000 -0.00012 -0.00012 1.86995 A43 1.70866 -0.00001 0.00000 -0.00054 -0.00054 1.70812 A44 1.56494 0.00002 0.00000 0.00156 0.00156 1.56651 A45 1.87626 0.00000 0.00000 -0.00008 -0.00008 1.87618 A46 2.21105 0.00000 0.00000 -0.00017 -0.00017 2.21088 A47 2.09504 0.00000 0.00000 -0.00027 -0.00027 2.09477 A48 1.87519 -0.00002 0.00000 -0.00007 -0.00007 1.87513 A49 2.28218 0.00006 0.00000 0.00024 0.00024 2.28242 A50 2.12579 -0.00004 0.00000 -0.00018 -0.00018 2.12561 A51 1.90719 0.00004 0.00000 0.00018 0.00018 1.90738 A52 1.80342 0.00000 0.00000 -0.00176 -0.00176 1.80166 A53 1.80340 0.00000 0.00000 -0.00170 -0.00170 1.80170 D1 -2.96632 0.00000 0.00000 -0.00026 -0.00026 -2.96658 D2 0.61732 -0.00001 0.00000 0.00039 0.00039 0.61771 D3 -1.13113 -0.00001 0.00000 -0.00020 -0.00020 -1.13133 D4 -0.07851 0.00000 0.00000 -0.00012 -0.00012 -0.07863 D5 -2.77806 -0.00001 0.00000 0.00053 0.00053 -2.77753 D6 1.75667 0.00000 0.00000 -0.00007 -0.00007 1.75661 D7 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D8 2.88865 0.00001 0.00000 0.00011 0.00011 2.88876 D9 -2.88863 -0.00001 0.00000 -0.00016 -0.00016 -2.88879 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.58436 0.00001 0.00000 -0.00035 -0.00035 -0.58471 D12 -2.76946 0.00002 0.00000 -0.00009 -0.00009 -2.76955 D13 1.51363 0.00000 0.00000 -0.00033 -0.00033 1.51330 D14 2.98916 0.00001 0.00000 0.00033 0.00033 2.98949 D15 0.80407 0.00001 0.00000 0.00059 0.00059 0.80465 D16 -1.19603 0.00000 0.00000 0.00035 0.00035 -1.19568 D17 1.21100 0.00002 0.00000 -0.00007 -0.00007 1.21093 D18 -0.97409 0.00003 0.00000 0.00018 0.00018 -0.97391 D19 -2.97419 0.00001 0.00000 -0.00005 -0.00005 -2.97424 D20 -0.95678 0.00002 0.00000 0.00054 0.00054 -0.95624 D21 0.98288 0.00001 0.00000 0.00021 0.00021 0.98310 D22 -3.05643 0.00001 0.00000 0.00061 0.00061 -3.05582 D23 1.16107 0.00000 0.00000 0.00032 0.00032 1.16139 D24 3.10073 -0.00001 0.00000 -0.00001 -0.00001 3.10072 D25 -0.93858 0.00000 0.00000 0.00038 0.00038 -0.93820 D26 -3.06661 0.00000 0.00000 0.00038 0.00038 -3.06623 D27 -1.12695 -0.00001 0.00000 0.00006 0.00006 -1.12689 D28 1.11692 -0.00001 0.00000 0.00045 0.00045 1.11737 D29 2.96632 0.00000 0.00000 0.00023 0.00023 2.96656 D30 0.07854 0.00000 0.00000 0.00005 0.00005 0.07859 D31 -0.61735 0.00001 0.00000 -0.00033 -0.00033 -0.61768 D32 2.77805 0.00001 0.00000 -0.00051 -0.00051 2.77754 D33 1.13111 0.00001 0.00000 0.00022 0.00022 1.13133 D34 -1.75667 0.00000 0.00000 0.00004 0.00004 -1.75664 D35 2.76944 -0.00002 0.00000 0.00010 0.00010 2.76954 D36 -1.51364 0.00000 0.00000 0.00033 0.00033 -1.51331 D37 0.58435 -0.00001 0.00000 0.00035 0.00035 0.58470 D38 -0.80412 -0.00001 0.00000 -0.00049 -0.00049 -0.80461 D39 1.19598 0.00000 0.00000 -0.00026 -0.00026 1.19573 D40 -2.98920 -0.00001 0.00000 -0.00024 -0.00024 -2.98945 D41 0.97406 -0.00003 0.00000 -0.00012 -0.00012 0.97394 D42 2.97416 -0.00001 0.00000 0.00011 0.00011 2.97427 D43 -1.21103 -0.00002 0.00000 0.00013 0.00013 -1.21090 D44 -0.98285 -0.00001 0.00000 -0.00020 -0.00020 -0.98305 D45 0.95680 -0.00002 0.00000 -0.00053 -0.00053 0.95627 D46 3.05646 -0.00001 0.00000 -0.00060 -0.00060 3.05586 D47 -3.10070 0.00001 0.00000 0.00002 0.00002 -3.10068 D48 -1.16105 0.00000 0.00000 -0.00031 -0.00031 -1.16135 D49 0.93861 0.00000 0.00000 -0.00038 -0.00038 0.93823 D50 1.12698 0.00001 0.00000 -0.00004 -0.00004 1.12693 D51 3.06663 0.00000 0.00000 -0.00037 -0.00037 3.06626 D52 -1.11689 0.00001 0.00000 -0.00044 -0.00044 -1.11734 D53 -0.62570 0.00001 0.00000 0.00028 0.00028 -0.62542 D54 -2.64015 0.00000 0.00000 0.00009 0.00009 -2.64006 D55 1.57472 0.00001 0.00000 0.00013 0.00013 1.57485 D56 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D57 2.17846 0.00000 0.00000 0.00003 0.00003 2.17849 D58 -2.07472 0.00000 0.00000 -0.00001 -0.00001 -2.07474 D59 -2.17843 0.00000 0.00000 -0.00007 -0.00006 -2.17850 D60 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D61 2.03002 0.00000 0.00000 -0.00007 -0.00007 2.02995 D62 2.07475 0.00000 0.00000 -0.00002 -0.00002 2.07473 D63 -2.02998 0.00000 0.00000 0.00002 0.00002 -2.02996 D64 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D65 -0.32099 -0.00001 0.00000 0.00040 0.00040 -0.32059 D66 0.62571 -0.00001 0.00000 -0.00036 -0.00036 0.62535 D67 -1.57471 -0.00001 0.00000 -0.00020 -0.00020 -1.57491 D68 2.64016 0.00000 0.00000 -0.00016 -0.00016 2.64000 D69 0.32101 0.00001 0.00000 -0.00037 -0.00037 0.32064 D70 1.83821 -0.00002 0.00000 -0.00071 -0.00071 1.83750 D71 -0.09639 -0.00001 0.00000 -0.00040 -0.00040 -0.09679 D72 -2.80075 -0.00001 0.00000 0.00083 0.00083 -2.79993 D73 -1.29550 0.00001 0.00000 0.00012 0.00012 -1.29539 D74 3.05307 0.00002 0.00000 0.00043 0.00043 3.05351 D75 0.34871 0.00002 0.00000 0.00165 0.00165 0.35037 D76 0.15927 0.00002 0.00000 0.00067 0.00067 0.15994 D77 -2.98934 -0.00001 0.00000 -0.00006 -0.00006 -2.98940 D78 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D79 -1.82153 0.00002 0.00000 0.00068 0.00068 -1.82085 D80 1.79486 0.00002 0.00000 0.00190 0.00190 1.79676 D81 1.82151 -0.00002 0.00000 -0.00068 -0.00068 1.82083 D82 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D83 -2.66680 0.00000 0.00000 0.00123 0.00123 -2.66557 D84 -1.79482 -0.00002 0.00000 -0.00203 -0.00203 -1.79685 D85 2.66685 0.00000 0.00000 -0.00134 -0.00134 2.66551 D86 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00007 D87 -0.64310 -0.00001 0.00000 0.00039 0.00039 -0.64271 D88 -2.36989 0.00000 0.00000 0.00009 0.00009 -2.36980 D89 1.29944 0.00000 0.00000 0.00154 0.00153 1.30097 D90 -1.83823 0.00002 0.00000 0.00075 0.00075 -1.83748 D91 1.29549 -0.00001 0.00000 -0.00007 -0.00007 1.29542 D92 0.09640 0.00001 0.00000 0.00038 0.00038 0.09678 D93 -3.05307 -0.00002 0.00000 -0.00044 -0.00044 -3.05351 D94 2.80070 0.00001 0.00000 -0.00071 -0.00071 2.79999 D95 -0.34877 -0.00002 0.00000 -0.00153 -0.00153 -0.35030 D96 0.64309 0.00001 0.00000 -0.00041 -0.00041 0.64268 D97 -1.29951 0.00000 0.00000 -0.00145 -0.00145 -1.30095 D98 2.36988 0.00000 0.00000 -0.00015 -0.00015 2.36974 D99 -0.15928 -0.00002 0.00000 -0.00066 -0.00066 -0.15994 D100 2.98934 0.00001 0.00000 0.00006 0.00006 2.98940 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002763 0.001800 NO RMS Displacement 0.000634 0.001200 YES Predicted change in Energy=-4.763392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898694 -0.701794 1.478826 2 6 0 1.309203 -1.365574 0.327129 3 6 0 1.309008 1.365592 0.327671 4 6 0 0.898581 0.701300 1.479097 5 1 0 0.369904 -1.241667 2.259701 6 1 0 0.369703 1.240788 2.260178 7 1 0 1.158102 2.440270 0.257523 8 1 0 1.158483 -2.440253 0.256582 9 6 0 2.420595 0.779390 -0.518582 10 1 0 2.376731 1.175699 -1.538541 11 1 0 3.368415 1.142296 -0.099526 12 6 0 2.420708 -0.778876 -0.518893 13 1 0 2.376897 -1.174785 -1.539010 14 1 0 3.368581 -1.141811 -0.099985 15 6 0 -1.494458 -1.141902 -0.259120 16 6 0 -0.343623 -0.696856 -1.075466 17 6 0 -0.343739 0.697096 -1.075238 18 6 0 -1.494634 1.141690 -0.258744 19 8 0 -2.072209 -0.000249 0.309109 20 1 0 0.055286 -1.342720 -1.846005 21 1 0 0.055107 1.343294 -1.845526 22 8 0 -1.928875 -2.242555 -0.049227 23 8 0 -1.929232 2.242202 -0.048482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391233 0.000000 3 C 2.401583 2.731166 0.000000 4 C 1.403094 2.401585 1.391228 0.000000 5 H 1.086668 2.152317 3.378232 2.159621 0.000000 6 H 2.159622 3.378233 2.152313 1.086668 2.482455 7 H 3.381042 3.809479 1.087487 2.140937 4.264579 8 H 2.140937 1.087487 3.809484 3.381042 2.463929 9 C 2.915429 2.559549 1.515059 2.512637 4.001107 10 H 3.848906 3.328425 2.158434 3.393540 4.929265 11 H 3.462858 3.272889 2.115069 2.964221 4.498922 12 C 2.512638 1.515062 2.559549 2.915433 3.484330 13 H 3.393543 2.158436 3.328423 3.848906 4.296824 14 H 2.964221 2.115073 3.272889 3.462868 3.817087 15 C 2.990206 2.873018 3.806740 3.485029 3.135324 16 C 2.840385 2.268544 2.992269 3.166023 3.453879 17 C 3.166035 2.992233 2.268614 2.840423 3.922997 18 C 3.485055 3.806721 2.873051 2.990236 3.936935 19 O 3.269047 3.646696 3.646710 3.269042 3.363011 20 H 3.489502 2.509052 3.692105 3.993177 4.118982 21 H 3.993163 3.692040 2.509094 3.489516 4.861483 22 O 3.564273 3.375780 4.862578 4.358505 3.408418 23 O 4.358549 4.862571 3.375816 3.564324 4.769809 6 7 8 9 10 6 H 0.000000 7 H 2.463931 0.000000 8 H 4.264578 4.880523 0.000000 9 C 3.484330 2.225927 3.543996 0.000000 10 H 4.296820 2.511979 4.216836 1.095126 0.000000 11 H 3.817090 2.587993 4.224366 1.098031 1.747946 12 C 4.001112 3.543994 2.225927 1.558265 2.204990 13 H 4.929264 4.216825 2.511990 2.204990 2.350484 14 H 4.498935 4.224374 2.587978 2.182868 2.902423 15 C 3.936898 4.487199 2.998293 4.368790 4.689808 16 C 3.922986 3.724728 2.658967 3.182816 3.334850 17 C 3.453925 2.659028 3.724698 2.821025 2.800833 18 C 3.135369 2.998308 4.487194 3.940533 4.077561 19 O 3.363001 4.048914 4.048920 4.634458 4.958804 20 H 4.861492 4.466771 2.615816 3.443848 3.438906 21 H 4.119015 2.615869 4.466714 2.770253 2.347821 22 O 4.769747 5.617150 3.108759 5.316986 5.695679 23 O 3.408495 3.108778 5.617155 4.613222 4.679639 11 12 13 14 15 11 H 0.000000 12 C 2.182869 0.000000 13 H 2.902427 1.095126 0.000000 14 H 2.284106 1.098030 1.747946 0.000000 15 C 5.374994 3.940532 4.077571 4.865642 0.000000 16 C 4.256073 2.820997 2.800806 3.863937 1.479496 17 C 3.863975 3.182794 3.334799 4.256057 2.317783 18 C 4.865655 4.368771 4.689764 5.374983 2.283592 19 O 5.574297 4.634453 4.958793 5.574292 1.400019 20 H 4.494698 2.770265 2.347834 3.750583 2.227159 21 H 3.750590 3.443781 3.438805 4.494638 3.330771 22 O 6.286575 4.613222 4.679664 5.410847 1.201753 23 O 5.410866 5.316971 5.695632 6.286575 3.418414 16 17 18 19 20 16 C 0.000000 17 C 1.393952 0.000000 18 C 2.317782 1.479488 0.000000 19 O 2.321707 2.321706 1.400027 0.000000 20 H 1.081664 2.216788 3.330757 3.312549 0.000000 21 H 2.216798 1.081663 2.227155 3.312558 2.686014 22 O 2.440364 3.493838 3.418418 2.275277 2.824006 23 O 3.493840 2.440362 1.201753 2.275280 4.474490 21 22 23 21 H 0.000000 22 O 4.474505 0.000000 23 O 2.824006 4.484757 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 -0.934052 0.701577 1.460980 2 6 0 -1.310888 1.365587 0.297961 3 6 0 -1.310915 -1.365579 0.298036 4 6 0 -0.934053 -0.701517 1.461011 5 1 0 -0.428124 1.241274 2.256976 6 1 0 -0.428125 -1.241181 2.257030 7 1 0 -1.158117 -2.440258 0.232114 8 1 0 -1.158101 2.440265 0.232007 9 6 0 -2.397411 -0.779143 -0.580044 10 1 0 -2.323972 -1.175283 -1.598366 11 1 0 -3.357029 -1.142044 -0.188756 12 6 0 -2.397397 0.779122 -0.580088 13 1 0 -2.323946 1.175202 -1.598434 14 1 0 -3.357010 1.142062 -0.188825 15 6 0 1.508600 1.141788 -0.206651 16 6 0 0.381926 0.696974 -1.056154 17 6 0 0.381930 -0.696978 -1.056163 18 6 0 1.508592 -1.141804 -0.206665 19 8 0 2.069518 -0.000008 0.377922 20 1 0 0.005614 1.343002 -1.837842 21 1 0 0.005576 -1.343012 -1.837823 22 8 0 1.936821 2.242370 0.015961 23 8 0 1.936817 -2.242386 0.015941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240144 0.8477143 0.6467041 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3600064396 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ENDOTSreop6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000100 0.000001 Ang= 0.01 deg. 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(RB3LYP) = -612.683396788 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0092 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 0.000002486 -0.000008980 -0.000016649 2 6 0.000012212 -0.000002276 0.000017494 3 6 0.000011154 0.000002567 0.000015232 4 6 0.000002966 0.000008602 -0.000014656 5 1 0.000007110 -0.000001271 0.000002017 6 1 0.000007115 0.000001102 0.000001931 7 1 0.000000043 0.000001400 -0.000002676 8 1 -0.000000221 -0.000001292 -0.000003056 9 6 0.000010323 -0.000009695 -0.000012359 10 1 -0.000008171 -0.000008179 -0.000002299 11 1 -0.000007277 -0.000000144 -0.000013678 12 6 0.000009422 0.000009815 -0.000012705 13 1 -0.000008088 0.000008359 -0.000002126 14 1 -0.000007173 -0.000000072 -0.000013370 15 6 0.000005011 -0.000036694 0.000022721 16 6 -0.000016395 0.000012307 -0.000009109 17 6 -0.000015104 -0.000012072 -0.000007712 18 6 0.000003672 0.000036893 0.000024300 19 8 -0.000023866 0.000000521 0.000014029 20 1 -0.000001533 -0.000002206 0.000005896 21 1 -0.000002240 0.000001652 0.000004946 22 8 0.000009097 0.000032038 0.000001027 23 8 0.000009456 -0.000032376 0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036893 RMS 0.000012594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034577 RMS 0.000004730 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02704 0.00074 0.00163 0.00521 0.00562 Eigenvalues --- 0.00966 0.00991 0.01403 0.01410 0.01495 Eigenvalues --- 0.01507 0.01672 0.02009 0.02167 0.02629 Eigenvalues --- 0.02860 0.02867 0.03230 0.03694 0.03814 Eigenvalues --- 0.03920 0.04019 0.04139 0.04423 0.04571 Eigenvalues --- 0.05127 0.05735 0.06041 0.06936 0.07278 Eigenvalues --- 0.07865 0.09227 0.10649 0.11568 0.11911 Eigenvalues --- 0.12466 0.13118 0.15137 0.16606 0.22654 Eigenvalues --- 0.22978 0.23259 0.24379 0.25517 0.25684 Eigenvalues --- 0.26195 0.27745 0.28369 0.28942 0.29212 Eigenvalues --- 0.31385 0.32598 0.32727 0.32937 0.33070 Eigenvalues --- 0.33373 0.33450 0.34065 0.40285 0.41584 Eigenvalues --- 0.43819 0.80559 0.82158 Eigenvectors required to have negative eigenvalues: R10 R6 D31 D2 D37 1 0.52681 0.52579 0.14595 -0.14560 -0.13872 D11 D32 D5 D83 D85 1 0.13866 0.13624 -0.13613 -0.13326 0.13276 RFO step: Lambda0=9.136620526D-09 Lambda=-1.66897525D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005801 RMS(Int)= 0.00000001 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 2.62905 -0.00001 0.00000 0.00002 0.00002 2.62906 R2 2.65146 0.00001 0.00000 -0.00003 -0.00003 2.65143 R3 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R4 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R5 2.86305 0.00000 0.00000 0.00002 0.00002 2.86307 R6 4.28693 0.00000 0.00000 -0.00023 -0.00023 4.28670 R7 2.62904 -0.00001 0.00000 0.00003 0.00003 2.62907 R8 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.86305 0.00000 0.00000 0.00003 0.00003 2.86308 R10 4.28706 0.00000 0.00000 -0.00046 -0.00046 4.28660 R11 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R12 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R13 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07494 R14 2.94469 -0.00001 0.00000 -0.00006 -0.00006 2.94464 R15 4.43674 0.00000 0.00000 -0.00016 -0.00016 4.43657 R16 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R17 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R18 4.43676 0.00000 0.00000 -0.00020 -0.00020 4.43657 R19 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R20 2.64565 0.00001 0.00000 0.00006 0.00006 2.64571 R21 2.27098 -0.00003 0.00000 -0.00005 -0.00005 2.27093 R22 2.63419 -0.00001 0.00000 0.00004 0.00004 2.63423 R23 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R24 2.79583 0.00000 0.00000 0.00003 0.00003 2.79586 R25 2.04405 0.00000 0.00000 0.00001 0.00001 2.04405 R26 2.64567 0.00001 0.00000 0.00003 0.00003 2.64570 R27 2.27098 -0.00003 0.00000 -0.00005 -0.00005 2.27093 A1 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06837 A2 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A3 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A4 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A5 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A6 1.72764 0.00000 0.00000 -0.00003 -0.00003 1.72761 A7 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A8 1.72159 0.00000 0.00000 0.00002 0.00002 1.72161 A9 1.64598 0.00000 0.00000 0.00002 0.00002 1.64600 A10 2.07637 0.00000 0.00000 -0.00002 -0.00002 2.07636 A11 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08745 A12 1.72762 0.00000 0.00000 0.00001 0.00001 1.72763 A13 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A14 1.72158 0.00000 0.00000 0.00003 0.00003 1.72161 A15 1.64595 0.00000 0.00000 0.00007 0.00007 1.64602 A16 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A17 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A18 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A19 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A20 1.86740 0.00000 0.00000 0.00002 0.00002 1.86742 A21 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A22 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A23 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94083 A24 1.90765 0.00000 0.00000 0.00005 0.00005 1.90770 A25 1.75913 0.00000 0.00000 0.00002 0.00002 1.75914 A26 1.96826 0.00000 0.00000 0.00000 0.00000 1.96826 A27 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A28 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A29 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94083 A30 1.90765 0.00000 0.00000 0.00005 0.00005 1.90770 A31 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A32 1.75913 0.00000 0.00000 0.00001 0.00001 1.75914 A33 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A34 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A35 2.12562 0.00000 0.00000 -0.00002 -0.00002 2.12560 A36 1.70814 0.00000 0.00000 0.00005 0.00005 1.70819 A37 1.86998 0.00000 0.00000 -0.00001 -0.00001 1.86997 A38 1.56653 0.00000 0.00000 -0.00002 -0.00002 1.56651 A39 1.87617 0.00000 0.00000 0.00001 0.00001 1.87618 A40 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A41 2.21086 0.00000 0.00000 0.00001 0.00001 2.21088 A42 1.86995 0.00000 0.00000 0.00004 0.00004 1.86999 A43 1.70812 0.00000 0.00000 0.00008 0.00008 1.70820 A44 1.56651 0.00000 0.00000 0.00003 0.00003 1.56653 A45 1.87618 0.00000 0.00000 -0.00001 -0.00001 1.87618 A46 2.21088 0.00000 0.00000 -0.00002 -0.00002 2.21086 A47 2.09477 0.00000 0.00000 -0.00004 -0.00004 2.09473 A48 1.87513 0.00000 0.00000 0.00003 0.00003 1.87515 A49 2.28242 0.00000 0.00000 -0.00002 -0.00002 2.28240 A50 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A51 1.90738 -0.00001 0.00000 -0.00001 -0.00001 1.90736 A52 1.80166 0.00000 0.00000 0.00002 0.00002 1.80168 A53 1.80170 0.00000 0.00000 -0.00006 -0.00006 1.80165 D1 -2.96658 0.00000 0.00000 0.00000 0.00000 -2.96658 D2 0.61771 0.00000 0.00000 0.00001 0.00001 0.61773 D3 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D4 -0.07863 0.00000 0.00000 0.00003 0.00003 -0.07860 D5 -2.77753 0.00000 0.00000 0.00004 0.00004 -2.77748 D6 1.75661 0.00000 0.00000 0.00003 0.00003 1.75664 D7 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D8 2.88876 0.00000 0.00000 0.00003 0.00003 2.88880 D9 -2.88879 0.00000 0.00000 0.00002 0.00002 -2.88877 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.58471 0.00000 0.00000 -0.00004 -0.00004 -0.58475 D12 -2.76955 0.00001 0.00000 0.00006 0.00006 -2.76949 D13 1.51330 0.00000 0.00000 0.00003 0.00003 1.51333 D14 2.98949 0.00000 0.00000 -0.00002 -0.00002 2.98946 D15 0.80465 0.00000 0.00000 0.00007 0.00007 0.80472 D16 -1.19568 0.00000 0.00000 0.00005 0.00005 -1.19563 D17 1.21093 0.00000 0.00000 -0.00006 -0.00006 1.21087 D18 -0.97391 0.00000 0.00000 0.00004 0.00004 -0.97387 D19 -2.97424 0.00000 0.00000 0.00001 0.00001 -2.97423 D20 -0.95624 0.00000 0.00000 -0.00004 -0.00004 -0.95628 D21 0.98310 0.00000 0.00000 -0.00002 -0.00002 0.98308 D22 -3.05582 0.00000 0.00000 -0.00002 -0.00002 -3.05584 D23 1.16139 0.00000 0.00000 -0.00004 -0.00004 1.16134 D24 3.10072 0.00000 0.00000 -0.00002 -0.00002 3.10070 D25 -0.93820 0.00000 0.00000 -0.00002 -0.00002 -0.93822 D26 -3.06623 0.00000 0.00000 -0.00004 -0.00004 -3.06627 D27 -1.12689 0.00000 0.00000 -0.00002 -0.00002 -1.12691 D28 1.11737 0.00000 0.00000 -0.00002 -0.00002 1.11736 D29 2.96656 0.00000 0.00000 0.00004 0.00004 2.96659 D30 0.07859 0.00000 0.00000 0.00005 0.00005 0.07864 D31 -0.61768 0.00000 0.00000 -0.00008 -0.00008 -0.61775 D32 2.77754 0.00000 0.00000 -0.00007 -0.00007 2.77747 D33 1.13133 0.00000 0.00000 0.00000 0.00000 1.13133 D34 -1.75664 0.00000 0.00000 0.00001 0.00001 -1.75663 D35 2.76954 -0.00001 0.00000 -0.00005 -0.00005 2.76949 D36 -1.51331 0.00000 0.00000 -0.00002 -0.00002 -1.51333 D37 0.58470 0.00000 0.00000 0.00005 0.00005 0.58476 D38 -0.80461 0.00000 0.00000 -0.00016 -0.00016 -0.80477 D39 1.19573 0.00000 0.00000 -0.00013 -0.00013 1.19559 D40 -2.98945 0.00000 0.00000 -0.00006 -0.00006 -2.98950 D41 0.97394 0.00000 0.00000 -0.00009 -0.00009 0.97385 D42 2.97427 0.00000 0.00000 -0.00006 -0.00006 2.97421 D43 -1.21090 0.00000 0.00000 0.00001 0.00001 -1.21089 D44 -0.98305 0.00000 0.00000 -0.00005 -0.00005 -0.98310 D45 0.95627 0.00000 0.00000 -0.00002 -0.00002 0.95626 D46 3.05586 0.00000 0.00000 -0.00004 -0.00004 3.05582 D47 -3.10068 0.00000 0.00000 -0.00004 -0.00004 -3.10072 D48 -1.16135 0.00000 0.00000 -0.00001 -0.00001 -1.16136 D49 0.93823 0.00000 0.00000 -0.00004 -0.00004 0.93820 D50 1.12693 0.00000 0.00000 -0.00005 -0.00005 1.12689 D51 3.06626 0.00000 0.00000 -0.00001 -0.00001 3.06625 D52 -1.11734 0.00000 0.00000 -0.00004 -0.00004 -1.11738 D53 -0.62542 0.00000 0.00000 0.00017 0.00017 -0.62524 D54 -2.64006 0.00000 0.00000 0.00015 0.00015 -2.63991 D55 1.57485 0.00000 0.00000 0.00010 0.00010 1.57495 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 2.17849 0.00000 0.00000 -0.00007 -0.00007 2.17842 D58 -2.07474 0.00000 0.00000 -0.00004 -0.00004 -2.07478 D59 -2.17850 0.00000 0.00000 0.00008 0.00008 -2.17841 D60 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D61 2.02995 0.00000 0.00000 0.00004 0.00004 2.02999 D62 2.07473 0.00000 0.00000 0.00005 0.00005 2.07479 D63 -2.02996 0.00000 0.00000 -0.00002 -0.00002 -2.02998 D64 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D65 -0.32059 0.00000 0.00000 -0.00012 -0.00012 -0.32070 D66 0.62535 0.00000 0.00000 -0.00006 -0.00006 0.62529 D67 -1.57491 0.00000 0.00000 0.00000 0.00000 -1.57491 D68 2.64000 0.00000 0.00000 -0.00005 -0.00005 2.63995 D69 0.32064 0.00000 0.00000 0.00003 0.00003 0.32067 D70 1.83750 0.00000 0.00000 0.00014 0.00014 1.83764 D71 -0.09679 0.00000 0.00000 0.00013 0.00013 -0.09666 D72 -2.79993 0.00000 0.00000 0.00014 0.00014 -2.79979 D73 -1.29539 0.00000 0.00000 0.00002 0.00002 -1.29537 D74 3.05351 0.00000 0.00000 0.00001 0.00001 3.05352 D75 0.35037 0.00000 0.00000 0.00002 0.00002 0.35039 D76 0.15994 -0.00001 0.00000 -0.00020 -0.00020 0.15974 D77 -2.98940 0.00000 0.00000 -0.00010 -0.00010 -2.98950 D78 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D79 -1.82085 0.00000 0.00000 -0.00006 -0.00006 -1.82091 D80 1.79676 0.00000 0.00000 0.00009 0.00009 1.79685 D81 1.82083 0.00000 0.00000 0.00009 0.00009 1.82092 D82 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D83 -2.66557 0.00000 0.00000 0.00015 0.00015 -2.66543 D84 -1.79685 0.00000 0.00000 0.00007 0.00007 -1.79678 D85 2.66551 0.00000 0.00000 -0.00003 -0.00003 2.66548 D86 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00006 D87 -0.64271 0.00000 0.00000 -0.00003 -0.00003 -0.64274 D88 -2.36980 0.00000 0.00000 -0.00007 -0.00007 -2.36988 D89 1.30097 0.00000 0.00000 -0.00006 -0.00006 1.30091 D90 -1.83748 0.00000 0.00000 -0.00018 -0.00018 -1.83766 D91 1.29542 0.00000 0.00000 -0.00007 -0.00007 1.29534 D92 0.09678 0.00000 0.00000 -0.00011 -0.00011 0.09667 D93 -3.05351 0.00000 0.00000 0.00000 0.00000 -3.05351 D94 2.79999 0.00000 0.00000 -0.00025 -0.00025 2.79974 D95 -0.35030 0.00000 0.00000 -0.00015 -0.00015 -0.35045 D96 0.64268 0.00000 0.00000 0.00008 0.00008 0.64276 D97 -1.30095 0.00000 0.00000 0.00002 0.00002 -1.30094 D98 2.36974 0.00000 0.00000 0.00019 0.00019 2.36992 D99 -0.15994 0.00001 0.00000 0.00020 0.00020 -0.15974 D100 2.98940 0.00000 0.00000 0.00010 0.00010 2.98950 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-3.776555D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,16) 2.2685 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,17) 2.2686 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0951 -DE/DX = 0.0 ! ! R13 R(9,11) 1.098 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5583 -DE/DX = 0.0 ! ! R15 R(10,21) 2.3478 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0951 -DE/DX = 0.0 ! ! R17 R(12,14) 1.098 -DE/DX = 0.0 ! ! R18 R(13,20) 2.3478 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4795 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4 -DE/DX = 0.0 ! ! R21 R(15,22) 1.2018 -DE/DX = 0.0 ! ! R22 R(16,17) 1.394 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0817 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4795 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0817 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4 -DE/DX = 0.0 ! ! R27 R(18,23) 1.2018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5092 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0938 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7778 -DE/DX = 0.0 ! ! A4 A(1,2,8) 118.9669 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6023 -DE/DX = 0.0 ! ! A6 A(1,2,16) 98.9865 -DE/DX = 0.0 ! ! A7 A(8,2,12) 116.6242 -DE/DX = 0.0 ! ! A8 A(8,2,16) 98.6397 -DE/DX = 0.0 ! ! A9 A(12,2,16) 94.3077 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.9674 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.6027 -DE/DX = 0.0 ! ! A12 A(4,3,17) 98.9854 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.6245 -DE/DX = 0.0 ! ! A14 A(7,3,17) 98.6395 -DE/DX = 0.0 ! ! A15 A(9,3,17) 94.3062 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5094 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7778 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0939 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5372 -DE/DX = 0.0 ! ! A20 A(3,9,11) 106.9941 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.773 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6891 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.2048 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3003 -DE/DX = 0.0 ! ! A25 A(9,10,21) 100.7905 -DE/DX = 0.0 ! ! A26 A(2,12,9) 112.7729 -DE/DX = 0.0 ! ! A27 A(2,12,13) 110.5371 -DE/DX = 0.0 ! ! A28 A(2,12,14) 106.9943 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.2047 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.3003 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6892 -DE/DX = 0.0 ! ! A32 A(12,13,20) 100.7905 -DE/DX = 0.0 ! ! A33 A(16,15,19) 107.4368 -DE/DX = 0.0 ! ! A34 A(16,15,22) 130.7725 -DE/DX = 0.0 ! ! A35 A(19,15,22) 121.7888 -DE/DX = 0.0 ! ! A36 A(2,16,15) 97.8692 -DE/DX = 0.0 ! ! A37 A(2,16,17) 107.1418 -DE/DX = 0.0 ! ! A38 A(2,16,20) 89.7554 -DE/DX = 0.0 ! ! A39 A(15,16,17) 107.4969 -DE/DX = 0.0 ! ! A40 A(15,16,20) 120.0209 -DE/DX = 0.0 ! ! A41 A(17,16,20) 126.6732 -DE/DX = 0.0 ! ! A42 A(3,17,16) 107.1403 -DE/DX = 0.0 ! ! A43 A(3,17,18) 97.868 -DE/DX = 0.0 ! ! A44 A(3,17,21) 89.7542 -DE/DX = 0.0 ! ! A45 A(16,17,18) 107.4973 -DE/DX = 0.0 ! ! A46 A(16,17,21) 126.6742 -DE/DX = 0.0 ! ! A47 A(18,17,21) 120.0213 -DE/DX = 0.0 ! ! A48 A(17,18,19) 107.4368 -DE/DX = 0.0 ! ! A49 A(17,18,23) 130.7731 -DE/DX = 0.0 ! ! A50 A(19,18,23) 121.7883 -DE/DX = 0.0 ! ! A51 A(15,19,18) 109.2846 -DE/DX = 0.0 ! ! A52 A(13,20,16) 103.2274 -DE/DX = 0.0 ! ! A53 A(10,21,17) 103.23 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.9723 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 35.3923 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -64.8207 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -4.5053 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -159.1407 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 100.6463 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0013 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.514 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.5154 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -33.5016 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -158.6835 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 86.7059 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 171.2851 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 46.1032 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -68.5074 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) 69.381 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) -55.8009 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) -170.4115 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -54.7884 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 56.3273 -DE/DX = 0.0 ! ! D22 D(1,2,16,20) -175.0857 -DE/DX = 0.0 ! ! D23 D(8,2,16,15) 66.5425 -DE/DX = 0.0 ! ! D24 D(8,2,16,17) 177.6581 -DE/DX = 0.0 ! ! D25 D(8,2,16,20) -53.7548 -DE/DX = 0.0 ! ! D26 D(12,2,16,15) -175.6819 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) -64.5663 -DE/DX = 0.0 ! ! D28 D(12,2,16,20) 64.0208 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.9712 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) 4.503 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -35.3904 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 159.1414 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 64.8204 -DE/DX = 0.0 ! ! D34 D(17,3,4,6) -100.6479 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 158.6832 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -86.7063 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 33.5011 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -46.1005 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 68.51 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -171.2826 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 55.8026 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 170.4131 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -69.3795 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) -56.3248 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) 54.7904 -DE/DX = 0.0 ! ! D46 D(4,3,17,21) 175.0879 -DE/DX = 0.0 ! ! D47 D(7,3,17,16) -177.6558 -DE/DX = 0.0 ! ! D48 D(7,3,17,18) -66.5406 -DE/DX = 0.0 ! ! D49 D(7,3,17,21) 53.7568 -DE/DX = 0.0 ! ! D50 D(9,3,17,16) 64.5686 -DE/DX = 0.0 ! ! D51 D(9,3,17,18) 175.6838 -DE/DX = 0.0 ! ! D52 D(9,3,17,21) -64.0187 -DE/DX = 0.0 ! ! D53 D(3,9,10,21) -35.8337 -DE/DX = 0.0 ! ! D54 D(11,9,10,21) -151.264 -DE/DX = 0.0 ! ! D55 D(12,9,10,21) 90.2322 -DE/DX = 0.0 ! ! D56 D(3,9,12,2) 0.0 -DE/DX = 0.0 ! ! D57 D(3,9,12,13) 124.8183 -DE/DX = 0.0 ! ! D58 D(3,9,12,14) -118.8736 -DE/DX = 0.0 ! ! D59 D(10,9,12,2) -124.8186 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.0003 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 116.3078 -DE/DX = 0.0 ! ! D62 D(11,9,12,2) 118.8735 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -116.3082 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0002 -DE/DX = 0.0 ! ! D65 D(9,10,21,17) -18.3684 -DE/DX = 0.0 ! ! D66 D(2,12,13,20) 35.8301 -DE/DX = 0.0 ! ! D67 D(9,12,13,20) -90.2355 -DE/DX = 0.0 ! ! D68 D(14,12,13,20) 151.2607 -DE/DX = 0.0 ! ! D69 D(12,13,20,16) 18.3714 -DE/DX = 0.0 ! ! D70 D(19,15,16,2) 105.2812 -DE/DX = 0.0 ! ! D71 D(19,15,16,17) -5.5456 -DE/DX = 0.0 ! ! D72 D(19,15,16,20) -160.424 -DE/DX = 0.0 ! ! D73 D(22,15,16,2) -74.2202 -DE/DX = 0.0 ! ! D74 D(22,15,16,17) 174.953 -DE/DX = 0.0 ! ! D75 D(22,15,16,20) 20.0746 -DE/DX = 0.0 ! ! D76 D(16,15,19,18) 9.1641 -DE/DX = 0.0 ! ! D77 D(22,15,19,18) -171.2801 -DE/DX = 0.0 ! ! D78 D(2,16,17,3) -0.0013 -DE/DX = 0.0 ! ! D79 D(2,16,17,18) -104.3268 -DE/DX = 0.0 ! ! D80 D(2,16,17,21) 102.9467 -DE/DX = 0.0 ! ! D81 D(15,16,17,3) 104.3258 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) 0.0004 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) -152.7261 -DE/DX = 0.0 ! ! D84 D(20,16,17,3) -102.9519 -DE/DX = 0.0 ! ! D85 D(20,16,17,18) 152.7227 -DE/DX = 0.0 ! ! D86 D(20,16,17,21) -0.0038 -DE/DX = 0.0 ! ! D87 D(2,16,20,13) -36.8246 -DE/DX = 0.0 ! ! D88 D(15,16,20,13) -135.7797 -DE/DX = 0.0 ! ! D89 D(17,16,20,13) 74.5401 -DE/DX = 0.0 ! ! D90 D(3,17,18,19) -105.2798 -DE/DX = 0.0 ! ! D91 D(3,17,18,23) 74.2219 -DE/DX = 0.0 ! ! D92 D(16,17,18,19) 5.5449 -DE/DX = 0.0 ! ! D93 D(16,17,18,23) -174.9533 -DE/DX = 0.0 ! ! D94 D(21,17,18,19) 160.4274 -DE/DX = 0.0 ! ! D95 D(21,17,18,23) -20.0708 -DE/DX = 0.0 ! ! D96 D(3,17,21,10) 36.8229 -DE/DX = 0.0 ! ! D97 D(16,17,21,10) -74.5391 -DE/DX = 0.0 ! ! D98 D(18,17,21,10) 135.776 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) -9.1639 -DE/DX = 0.0 ! ! D100 D(23,18,19,15) 171.28 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898694 -0.701794 1.478826 2 6 0 1.309203 -1.365574 0.327129 3 6 0 1.309008 1.365592 0.327671 4 6 0 0.898581 0.701300 1.479097 5 1 0 0.369904 -1.241667 2.259701 6 1 0 0.369703 1.240788 2.260178 7 1 0 1.158102 2.440270 0.257523 8 1 0 1.158483 -2.440253 0.256582 9 6 0 2.420595 0.779390 -0.518582 10 1 0 2.376731 1.175699 -1.538541 11 1 0 3.368415 1.142296 -0.099526 12 6 0 2.420708 -0.778876 -0.518893 13 1 0 2.376897 -1.174785 -1.539010 14 1 0 3.368581 -1.141811 -0.099985 15 6 0 -1.494458 -1.141902 -0.259120 16 6 0 -0.343623 -0.696856 -1.075466 17 6 0 -0.343739 0.697096 -1.075238 18 6 0 -1.494634 1.141690 -0.258744 19 8 0 -2.072209 -0.000249 0.309109 20 1 0 0.055286 -1.342720 -1.846005 21 1 0 0.055107 1.343294 -1.845526 22 8 0 -1.928875 -2.242555 -0.049227 23 8 0 -1.929232 2.242202 -0.048482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391233 0.000000 3 C 2.401583 2.731166 0.000000 4 C 1.403094 2.401585 1.391228 0.000000 5 H 1.086668 2.152317 3.378232 2.159621 0.000000 6 H 2.159622 3.378233 2.152313 1.086668 2.482455 7 H 3.381042 3.809479 1.087487 2.140937 4.264579 8 H 2.140937 1.087487 3.809484 3.381042 2.463929 9 C 2.915429 2.559549 1.515059 2.512637 4.001107 10 H 3.848906 3.328425 2.158434 3.393540 4.929265 11 H 3.462858 3.272889 2.115069 2.964221 4.498922 12 C 2.512638 1.515062 2.559549 2.915433 3.484330 13 H 3.393543 2.158436 3.328423 3.848906 4.296824 14 H 2.964221 2.115073 3.272889 3.462868 3.817087 15 C 2.990206 2.873018 3.806740 3.485029 3.135324 16 C 2.840385 2.268544 2.992269 3.166023 3.453879 17 C 3.166035 2.992233 2.268614 2.840423 3.922997 18 C 3.485055 3.806721 2.873051 2.990236 3.936935 19 O 3.269047 3.646696 3.646710 3.269042 3.363011 20 H 3.489502 2.509052 3.692105 3.993177 4.118982 21 H 3.993163 3.692040 2.509094 3.489516 4.861483 22 O 3.564273 3.375780 4.862578 4.358505 3.408418 23 O 4.358549 4.862571 3.375816 3.564324 4.769809 6 7 8 9 10 6 H 0.000000 7 H 2.463931 0.000000 8 H 4.264578 4.880523 0.000000 9 C 3.484330 2.225927 3.543996 0.000000 10 H 4.296820 2.511979 4.216836 1.095126 0.000000 11 H 3.817090 2.587993 4.224366 1.098031 1.747946 12 C 4.001112 3.543994 2.225927 1.558265 2.204990 13 H 4.929264 4.216825 2.511990 2.204990 2.350484 14 H 4.498935 4.224374 2.587978 2.182868 2.902423 15 C 3.936898 4.487199 2.998293 4.368790 4.689808 16 C 3.922986 3.724728 2.658967 3.182816 3.334850 17 C 3.453925 2.659028 3.724698 2.821025 2.800833 18 C 3.135369 2.998308 4.487194 3.940533 4.077561 19 O 3.363001 4.048914 4.048920 4.634458 4.958804 20 H 4.861492 4.466771 2.615816 3.443848 3.438906 21 H 4.119015 2.615869 4.466714 2.770253 2.347821 22 O 4.769747 5.617150 3.108759 5.316986 5.695679 23 O 3.408495 3.108778 5.617155 4.613222 4.679639 11 12 13 14 15 11 H 0.000000 12 C 2.182869 0.000000 13 H 2.902427 1.095126 0.000000 14 H 2.284106 1.098030 1.747946 0.000000 15 C 5.374994 3.940532 4.077571 4.865642 0.000000 16 C 4.256073 2.820997 2.800806 3.863937 1.479496 17 C 3.863975 3.182794 3.334799 4.256057 2.317783 18 C 4.865655 4.368771 4.689764 5.374983 2.283592 19 O 5.574297 4.634453 4.958793 5.574292 1.400019 20 H 4.494698 2.770265 2.347834 3.750583 2.227159 21 H 3.750590 3.443781 3.438805 4.494638 3.330771 22 O 6.286575 4.613222 4.679664 5.410847 1.201753 23 O 5.410866 5.316971 5.695632 6.286575 3.418414 16 17 18 19 20 16 C 0.000000 17 C 1.393952 0.000000 18 C 2.317782 1.479488 0.000000 19 O 2.321707 2.321706 1.400027 0.000000 20 H 1.081664 2.216788 3.330757 3.312549 0.000000 21 H 2.216798 1.081663 2.227155 3.312558 2.686014 22 O 2.440364 3.493838 3.418418 2.275277 2.824006 23 O 3.493840 2.440362 1.201753 2.275280 4.474490 21 22 23 21 H 0.000000 22 O 4.474505 0.000000 23 O 2.824006 4.484757 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 -0.934052 0.701577 1.460980 2 6 0 -1.310888 1.365587 0.297961 3 6 0 -1.310915 -1.365579 0.298036 4 6 0 -0.934053 -0.701517 1.461011 5 1 0 -0.428124 1.241274 2.256976 6 1 0 -0.428125 -1.241181 2.257030 7 1 0 -1.158117 -2.440258 0.232114 8 1 0 -1.158101 2.440265 0.232007 9 6 0 -2.397411 -0.779143 -0.580044 10 1 0 -2.323972 -1.175283 -1.598366 11 1 0 -3.357029 -1.142044 -0.188756 12 6 0 -2.397397 0.779122 -0.580088 13 1 0 -2.323946 1.175202 -1.598434 14 1 0 -3.357010 1.142062 -0.188825 15 6 0 1.508600 1.141788 -0.206651 16 6 0 0.381926 0.696974 -1.056154 17 6 0 0.381930 -0.696978 -1.056163 18 6 0 1.508592 -1.141804 -0.206665 19 8 0 2.069518 -0.000008 0.377922 20 1 0 0.005614 1.343002 -1.837842 21 1 0 0.005576 -1.343012 -1.837823 22 8 0 1.936821 2.242370 0.015961 23 8 0 1.936817 -2.242386 0.015941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240144 0.8477143 0.6467041 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23147 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12095 -1.05652 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62294 -0.61481 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35778 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01827 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10259 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22064 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30572 0.32445 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45560 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61789 Alpha virt. eigenvalues -- 0.62010 0.63277 0.64372 0.65596 0.67822 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89301 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94388 0.97258 0.99760 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15944 1.18249 1.19677 1.23766 Alpha virt. eigenvalues -- 1.24275 1.31783 1.35069 1.35627 1.37405 Alpha virt. eigenvalues -- 1.38491 1.40375 1.43686 1.45296 1.48596 Alpha virt. eigenvalues -- 1.50205 1.51620 1.52380 1.61580 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71423 1.72023 1.73004 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79643 1.80455 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86522 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96029 1.98628 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05346 2.07175 2.08676 2.08811 Alpha virt. eigenvalues -- 2.13515 2.14458 2.22480 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29541 2.31459 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42273 2.46730 Alpha virt. eigenvalues -- 2.52134 2.57990 2.58159 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67076 2.67365 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72638 2.81354 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99338 3.03257 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09578 4.10945 4.17761 4.30257 Alpha virt. eigenvalues -- 4.34169 4.40750 4.41729 4.50915 4.54854 Alpha virt. eigenvalues -- 4.55466 4.74079 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895979 0.546502 -0.042801 0.512228 0.372194 -0.045389 2 C 0.546502 4.989186 -0.021649 -0.042801 -0.047013 0.005500 3 C -0.042801 -0.021649 4.989176 0.546508 0.005500 -0.047014 4 C 0.512228 -0.042801 0.546508 4.895967 -0.045389 0.372195 5 H 0.372194 -0.047013 0.005500 -0.045389 0.557649 -0.006169 6 H -0.045389 0.005500 -0.047014 0.372195 -0.006169 0.557650 7 H 0.006671 0.000227 0.364728 -0.038226 -0.000121 -0.006575 8 H -0.038226 0.364728 0.000227 0.006671 -0.006575 -0.000121 9 C -0.028370 -0.031952 0.372819 -0.031222 -0.000087 0.005056 10 H 0.000743 0.001400 -0.033832 0.003594 0.000012 -0.000151 11 H 0.001668 0.001682 -0.035601 -0.005809 -0.000002 -0.000088 12 C -0.031222 0.372818 -0.031952 -0.028370 0.005056 -0.000087 13 H 0.003594 -0.033833 0.001400 0.000743 -0.000151 0.000012 14 H -0.005809 -0.035600 0.001682 0.001668 -0.000088 -0.000002 15 C -0.002568 -0.005493 0.000234 -0.000912 0.001551 -0.000066 16 C -0.003731 0.100617 -0.018688 -0.030006 0.000664 -0.000077 17 C -0.030008 -0.018690 0.100608 -0.003727 -0.000077 0.000664 18 C -0.000912 0.000234 -0.005490 -0.002568 -0.000066 0.001551 19 O 0.003592 -0.002028 -0.002028 0.003592 -0.000306 -0.000306 20 H 0.000292 -0.009879 0.000942 0.000617 -0.000073 0.000007 21 H 0.000617 0.000942 -0.009877 0.000292 0.000007 -0.000073 22 O -0.002276 -0.002597 0.000023 0.000144 0.000300 0.000002 23 O 0.000144 0.000023 -0.002597 -0.002276 0.000002 0.000300 7 8 9 10 11 12 1 C 0.006671 -0.038226 -0.028370 0.000743 0.001668 -0.031222 2 C 0.000227 0.364728 -0.031952 0.001400 0.001682 0.372818 3 C 0.364728 0.000227 0.372819 -0.033832 -0.035601 -0.031952 4 C -0.038226 0.006671 -0.031222 0.003594 -0.005809 -0.028370 5 H -0.000121 -0.006575 -0.000087 0.000012 -0.000002 0.005056 6 H -0.006575 -0.000121 0.005056 -0.000151 -0.000088 -0.000087 7 H 0.559471 -0.000004 -0.045645 -0.001301 -0.000717 0.004711 8 H -0.000004 0.559472 0.004711 -0.000142 -0.000094 -0.045645 9 C -0.045645 0.004711 5.061521 0.364443 0.375141 0.327541 10 H -0.001301 -0.000142 0.364443 0.587027 -0.037927 -0.029462 11 H -0.000717 -0.000094 0.375141 -0.037927 0.570722 -0.032131 12 C 0.004711 -0.045645 0.327541 -0.029462 -0.032131 5.061522 13 H -0.000142 -0.001301 -0.029462 -0.009547 0.004233 0.364443 14 H -0.000094 -0.000718 -0.032131 0.004233 -0.011446 0.375141 15 C -0.000021 -0.000207 0.000133 -0.000019 0.000002 0.000742 16 C 0.001415 -0.013635 -0.010357 0.001199 0.000187 -0.012740 17 C -0.013634 0.001415 -0.012737 -0.005205 0.002100 -0.010357 18 C -0.000206 -0.000021 0.000741 0.000255 -0.000028 0.000133 19 O 0.000070 0.000070 -0.000007 0.000000 0.000000 -0.000007 20 H -0.000042 -0.000242 -0.000388 -0.000242 0.000014 -0.003138 21 H -0.000242 -0.000042 -0.003137 0.004556 0.000061 -0.000388 22 O 0.000000 0.002777 0.000000 0.000000 0.000000 0.000089 23 O 0.002777 0.000000 0.000089 0.000004 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.003594 -0.005809 -0.002568 -0.003731 -0.030008 -0.000912 2 C -0.033833 -0.035600 -0.005493 0.100617 -0.018690 0.000234 3 C 0.001400 0.001682 0.000234 -0.018688 0.100608 -0.005490 4 C 0.000743 0.001668 -0.000912 -0.030006 -0.003727 -0.002568 5 H -0.000151 -0.000088 0.001551 0.000664 -0.000077 -0.000066 6 H 0.000012 -0.000002 -0.000066 -0.000077 0.000664 0.001551 7 H -0.000142 -0.000094 -0.000021 0.001415 -0.013634 -0.000206 8 H -0.001301 -0.000718 -0.000207 -0.013635 0.001415 -0.000021 9 C -0.029462 -0.032131 0.000133 -0.010357 -0.012737 0.000741 10 H -0.009547 0.004233 -0.000019 0.001199 -0.005205 0.000255 11 H 0.004233 -0.011446 0.000002 0.000187 0.002100 -0.000028 12 C 0.364443 0.375141 0.000742 -0.012740 -0.010357 0.000133 13 H 0.587029 -0.037927 0.000255 -0.005205 0.001199 -0.000019 14 H -0.037927 0.570721 -0.000028 0.002100 0.000187 0.000002 15 C 0.000255 -0.000028 4.305776 0.325403 -0.030439 -0.025548 16 C -0.005205 0.002100 0.325403 5.397036 0.368534 -0.030438 17 C 0.001199 0.000187 -0.030439 0.368534 5.397021 0.325412 18 C -0.000019 0.000002 -0.025548 -0.030438 0.325412 4.305772 19 O 0.000000 0.000000 0.215546 -0.099419 -0.099417 0.215541 20 H 0.004556 0.000061 -0.026622 0.356128 -0.030384 0.003712 21 H -0.000242 0.000014 0.003713 -0.030385 0.356128 -0.026623 22 O 0.000004 -0.000001 0.610119 -0.074188 0.003664 0.000059 23 O 0.000000 0.000000 0.000059 0.003664 -0.074188 0.610121 19 20 21 22 23 1 C 0.003592 0.000292 0.000617 -0.002276 0.000144 2 C -0.002028 -0.009879 0.000942 -0.002597 0.000023 3 C -0.002028 0.000942 -0.009877 0.000023 -0.002597 4 C 0.003592 0.000617 0.000292 0.000144 -0.002276 5 H -0.000306 -0.000073 0.000007 0.000300 0.000002 6 H -0.000306 0.000007 -0.000073 0.000002 0.000300 7 H 0.000070 -0.000042 -0.000242 0.000000 0.002777 8 H 0.000070 -0.000242 -0.000042 0.002777 0.000000 9 C -0.000007 -0.000388 -0.003137 0.000000 0.000089 10 H 0.000000 -0.000242 0.004556 0.000000 0.000004 11 H 0.000000 0.000014 0.000061 0.000000 -0.000001 12 C -0.000007 -0.003138 -0.000388 0.000089 0.000000 13 H 0.000000 0.004556 -0.000242 0.000004 0.000000 14 H 0.000000 0.000061 0.000014 -0.000001 0.000000 15 C 0.215546 -0.026622 0.003713 0.610119 0.000059 16 C -0.099419 0.356128 -0.030385 -0.074188 0.003664 17 C -0.099417 -0.030384 0.356128 0.003664 -0.074188 18 C 0.215541 0.003712 -0.026623 0.000059 0.610121 19 O 8.360677 0.002655 0.002655 -0.065067 -0.065067 20 H 0.002655 0.527682 -0.002602 0.000418 -0.000034 21 H 0.002655 -0.002602 0.527683 -0.000034 0.000418 22 O -0.065067 0.000418 -0.000034 7.984641 -0.000027 23 O -0.065067 -0.000034 0.000418 -0.000027 7.984640 Mulliken charges: 1 1 C -0.112914 2 C -0.132323 3 C -0.132318 4 C -0.112914 5 H 0.163181 6 H 0.163180 7 H 0.166902 8 H 0.166902 9 C -0.286701 10 H 0.150363 11 H 0.168036 12 C -0.286697 13 H 0.150362 14 H 0.168036 15 C 0.628390 16 C -0.228079 17 C -0.228070 18 C 0.628386 19 O -0.470747 20 H 0.176562 21 H 0.176559 22 O -0.458048 23 O -0.458048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050267 2 C 0.034579 3 C 0.034584 4 C 0.050266 9 C 0.031698 12 C 0.031701 15 C 0.628390 16 C -0.051517 17 C -0.051511 18 C 0.628386 19 O -0.470747 22 O -0.458048 23 O -0.458048 Electronic spatial extent (au): = 1919.9543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9140 Y= 0.0000 Z= -1.5519 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1736 YY= -82.0846 ZZ= -69.1605 XY= 0.0002 XZ= -0.6979 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6117 ZZ= 8.3124 XY= 0.0002 XZ= -0.6979 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7856 YYY= 0.0002 ZZZ= 1.7530 XYY= -27.6206 XXY= -0.0001 XXZ= -9.5783 XZZ= 7.9224 YZZ= 0.0001 YYZ= -1.0048 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7520 YYYY= -846.9499 ZZZZ= -371.7604 XXXY= 0.0003 XXXZ= -3.5562 YYYX= 0.0009 YYYZ= -0.0005 ZZZX= 14.3643 ZZZY= 0.0000 XXYY= -393.4805 XXZZ= -282.8038 YYZZ= -183.2142 XXYZ= -0.0004 YYXZ= 1.2254 ZZXY= 0.0003 N-N= 8.133600064396D+02 E-N=-3.054090972765D+03 KE= 6.071003239428D+02 1|1| IMPERIAL COLLEGE-CHWS-126|FTS|RB3LYP|6-31G(d)|C10H10O3|HD1311|13- Feb-2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity||Title Card Required||0,1|C,0.8986942427,-0.7017940037,1.4788263 932|C,1.3092032891,-1.365574349,0.3271291501|C,1.3090078536,1.36559179 82,0.3276712314|C,0.8985812023,0.7012999123,1.4790965762|H,0.369904311 9,-1.2416670456,2.2597007834|H,0.3697027865,1.2407877918,2.2601776384| H,1.1581018467,2.4402701984,0.2575227146|H,1.1584828741,-2.4402530035, 0.2565824429|C,2.4205951451,0.7793895358,-0.5185822355|H,2.3767309852, 1.1756993008,-1.538540683|H,3.3684149693,1.1422956246,-0.099526464|C,2 .4207082734,-0.7788756955,-0.5188927022|H,2.3768968678,-1.1747848869,- 1.539009589|H,3.3685814257,-1.1418108089,-0.0999852694|C,-1.4944578729 ,-1.1419019854,-0.2591202095|C,-0.343622594,-0.696856031,-1.0754663072 |C,-0.343738792,0.6970960891,-1.0752377384|C,-1.49463403,1.14169026,-0 .258744261|O,-2.0722093348,-0.000248872,0.3091094733|H,0.0552858999,-1 .3427197527,-1.8460047039|H,0.0551073711,1.3432943189,-1.8455264359|O, -1.9288753309,-2.2425549819,-0.0492269766|O,-1.92923239,2.2422015861,- 0.048481828||Version=EM64W-G09RevD.01|State=1-A|HF=-612.6833968|RMSD=6 .376e-009|RMSF=1.259e-005|Dipole=2.3434978,0.0002685,-0.5427428|Quadru pole=-2.7739553,-3.4286901,6.2026454,0.0001268,0.2587297,-0.001529|PG= C01 [X(C10H10O3)]||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 24 minutes 14.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 22:13:04 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ENDOTSreop6-31G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8986942427,-0.7017940037,1.4788263932 C,0,1.3092032891,-1.365574349,0.3271291501 C,0,1.3090078536,1.3655917982,0.3276712314 C,0,0.8985812023,0.7012999123,1.4790965762 H,0,0.3699043119,-1.2416670456,2.2597007834 H,0,0.3697027865,1.2407877918,2.2601776384 H,0,1.1581018467,2.4402701984,0.2575227146 H,0,1.1584828741,-2.4402530035,0.2565824429 C,0,2.4205951451,0.7793895358,-0.5185822355 H,0,2.3767309852,1.1756993008,-1.538540683 H,0,3.3684149693,1.1422956246,-0.099526464 C,0,2.4207082734,-0.7788756955,-0.5188927022 H,0,2.3768968678,-1.1747848869,-1.539009589 H,0,3.3685814257,-1.1418108089,-0.0999852694 C,0,-1.4944578729,-1.1419019854,-0.2591202095 C,0,-0.343622594,-0.696856031,-1.0754663072 C,0,-0.343738792,0.6970960891,-1.0752377384 C,0,-1.49463403,1.14169026,-0.258744261 O,0,-2.0722093348,-0.000248872,0.3091094733 H,0,0.0552858999,-1.3427197527,-1.8460047039 H,0,0.0551073711,1.3432943189,-1.8455264359 O,0,-1.9288753309,-2.2425549819,-0.0492269766 O,0,-1.92923239,2.2422015861,-0.048481828 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4031 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2685 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3912 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.2686 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.098 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5583 calculate D2E/DX2 analytically ! ! R15 R(10,21) 2.3478 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0951 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.098 calculate D2E/DX2 analytically ! ! R18 R(13,20) 2.3478 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4795 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.2018 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.394 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0817 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4795 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0817 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.2018 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5092 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0938 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7778 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 118.9669 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.6023 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 98.9865 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 116.6242 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 98.6397 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 94.3077 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 118.9674 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.6027 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 98.9854 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 116.6245 calculate D2E/DX2 analytically ! ! A14 A(7,3,17) 98.6395 calculate D2E/DX2 analytically ! ! A15 A(9,3,17) 94.3062 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5094 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7778 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.0939 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.5372 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 106.9941 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.773 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6891 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.2048 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.3003 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 100.7905 calculate D2E/DX2 analytically ! ! A26 A(2,12,9) 112.7729 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 110.5371 calculate D2E/DX2 analytically ! ! A28 A(2,12,14) 106.9943 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 111.2047 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.3003 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6892 calculate D2E/DX2 analytically ! ! A32 A(12,13,20) 100.7905 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 107.4368 calculate D2E/DX2 analytically ! ! A34 A(16,15,22) 130.7725 calculate D2E/DX2 analytically ! ! A35 A(19,15,22) 121.7888 calculate D2E/DX2 analytically ! ! A36 A(2,16,15) 97.8692 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 107.1418 calculate D2E/DX2 analytically ! ! A38 A(2,16,20) 89.7554 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 107.4969 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 120.0209 calculate D2E/DX2 analytically ! ! A41 A(17,16,20) 126.6732 calculate D2E/DX2 analytically ! ! A42 A(3,17,16) 107.1403 calculate D2E/DX2 analytically ! ! A43 A(3,17,18) 97.868 calculate D2E/DX2 analytically ! ! A44 A(3,17,21) 89.7542 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 107.4973 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 126.6742 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 120.0213 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 107.4368 calculate D2E/DX2 analytically ! ! A49 A(17,18,23) 130.7731 calculate D2E/DX2 analytically ! ! A50 A(19,18,23) 121.7883 calculate D2E/DX2 analytically ! ! A51 A(15,19,18) 109.2846 calculate D2E/DX2 analytically ! ! A52 A(13,20,16) 103.2274 calculate D2E/DX2 analytically ! ! A53 A(10,21,17) 103.23 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -169.9723 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 35.3923 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -64.8207 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -4.5053 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -159.1407 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 100.6463 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0013 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.514 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.5154 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -33.5016 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -158.6835 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 86.7059 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 171.2851 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 46.1032 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -68.5074 calculate D2E/DX2 analytically ! ! D17 D(16,2,12,9) 69.381 calculate D2E/DX2 analytically ! ! D18 D(16,2,12,13) -55.8009 calculate D2E/DX2 analytically ! ! D19 D(16,2,12,14) -170.4115 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) -54.7884 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 56.3273 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,20) -175.0857 calculate D2E/DX2 analytically ! ! D23 D(8,2,16,15) 66.5425 calculate D2E/DX2 analytically ! ! D24 D(8,2,16,17) 177.6581 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,20) -53.7548 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,15) -175.6819 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) -64.5663 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,20) 64.0208 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.9712 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) 4.503 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -35.3904 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 159.1414 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) 64.8204 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,6) -100.6479 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) 158.6832 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -86.7063 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 33.5011 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -46.1005 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 68.51 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -171.2826 calculate D2E/DX2 analytically ! ! D41 D(17,3,9,10) 55.8026 calculate D2E/DX2 analytically ! ! D42 D(17,3,9,11) 170.4131 calculate D2E/DX2 analytically ! ! D43 D(17,3,9,12) -69.3795 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,16) -56.3248 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,18) 54.7904 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,21) 175.0879 calculate D2E/DX2 analytically ! ! D47 D(7,3,17,16) -177.6558 calculate D2E/DX2 analytically ! ! D48 D(7,3,17,18) -66.5406 calculate D2E/DX2 analytically ! ! D49 D(7,3,17,21) 53.7568 calculate D2E/DX2 analytically ! ! D50 D(9,3,17,16) 64.5686 calculate D2E/DX2 analytically ! ! D51 D(9,3,17,18) 175.6838 calculate D2E/DX2 analytically ! ! D52 D(9,3,17,21) -64.0187 calculate D2E/DX2 analytically ! ! D53 D(3,9,10,21) -35.8337 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) -151.264 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 90.2322 calculate D2E/DX2 analytically ! ! D56 D(3,9,12,2) 0.0 calculate D2E/DX2 analytically ! ! D57 D(3,9,12,13) 124.8183 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,14) -118.8736 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,2) -124.8186 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -0.0003 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 116.3078 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,2) 118.8735 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -116.3082 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -0.0002 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,17) -18.3684 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,20) 35.8301 calculate D2E/DX2 analytically ! ! D67 D(9,12,13,20) -90.2355 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,20) 151.2607 calculate D2E/DX2 analytically ! ! D69 D(12,13,20,16) 18.3714 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,2) 105.2812 calculate D2E/DX2 analytically ! ! D71 D(19,15,16,17) -5.5456 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,20) -160.424 calculate D2E/DX2 analytically ! ! D73 D(22,15,16,2) -74.2202 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,17) 174.953 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,20) 20.0746 calculate D2E/DX2 analytically ! ! D76 D(16,15,19,18) 9.1641 calculate D2E/DX2 analytically ! ! D77 D(22,15,19,18) -171.2801 calculate D2E/DX2 analytically ! ! D78 D(2,16,17,3) -0.0013 calculate D2E/DX2 analytically ! ! D79 D(2,16,17,18) -104.3268 calculate D2E/DX2 analytically ! ! D80 D(2,16,17,21) 102.9467 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,3) 104.3258 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) 0.0004 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) -152.7261 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,3) -102.9519 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,18) 152.7227 calculate D2E/DX2 analytically ! ! D86 D(20,16,17,21) -0.0038 calculate D2E/DX2 analytically ! ! D87 D(2,16,20,13) -36.8246 calculate D2E/DX2 analytically ! ! D88 D(15,16,20,13) -135.7797 calculate D2E/DX2 analytically ! ! D89 D(17,16,20,13) 74.5401 calculate D2E/DX2 analytically ! ! D90 D(3,17,18,19) -105.2798 calculate D2E/DX2 analytically ! ! D91 D(3,17,18,23) 74.2219 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,19) 5.5449 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,23) -174.9533 calculate D2E/DX2 analytically ! ! D94 D(21,17,18,19) 160.4274 calculate D2E/DX2 analytically ! ! D95 D(21,17,18,23) -20.0708 calculate D2E/DX2 analytically ! ! D96 D(3,17,21,10) 36.8229 calculate D2E/DX2 analytically ! ! D97 D(16,17,21,10) -74.5391 calculate D2E/DX2 analytically ! ! D98 D(18,17,21,10) 135.776 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,15) -9.1639 calculate D2E/DX2 analytically ! ! D100 D(23,18,19,15) 171.28 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 0.898694 -0.701794 1.478826 2 6 0 1.309203 -1.365574 0.327129 3 6 0 1.309008 1.365592 0.327671 4 6 0 0.898581 0.701300 1.479097 5 1 0 0.369904 -1.241667 2.259701 6 1 0 0.369703 1.240788 2.260178 7 1 0 1.158102 2.440270 0.257523 8 1 0 1.158483 -2.440253 0.256582 9 6 0 2.420595 0.779390 -0.518582 10 1 0 2.376731 1.175699 -1.538541 11 1 0 3.368415 1.142296 -0.099526 12 6 0 2.420708 -0.778876 -0.518893 13 1 0 2.376897 -1.174785 -1.539010 14 1 0 3.368581 -1.141811 -0.099985 15 6 0 -1.494458 -1.141902 -0.259120 16 6 0 -0.343623 -0.696856 -1.075466 17 6 0 -0.343739 0.697096 -1.075238 18 6 0 -1.494634 1.141690 -0.258744 19 8 0 -2.072209 -0.000249 0.309109 20 1 0 0.055286 -1.342720 -1.846005 21 1 0 0.055107 1.343294 -1.845526 22 8 0 -1.928875 -2.242555 -0.049227 23 8 0 -1.929232 2.242202 -0.048482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391233 0.000000 3 C 2.401583 2.731166 0.000000 4 C 1.403094 2.401585 1.391228 0.000000 5 H 1.086668 2.152317 3.378232 2.159621 0.000000 6 H 2.159622 3.378233 2.152313 1.086668 2.482455 7 H 3.381042 3.809479 1.087487 2.140937 4.264579 8 H 2.140937 1.087487 3.809484 3.381042 2.463929 9 C 2.915429 2.559549 1.515059 2.512637 4.001107 10 H 3.848906 3.328425 2.158434 3.393540 4.929265 11 H 3.462858 3.272889 2.115069 2.964221 4.498922 12 C 2.512638 1.515062 2.559549 2.915433 3.484330 13 H 3.393543 2.158436 3.328423 3.848906 4.296824 14 H 2.964221 2.115073 3.272889 3.462868 3.817087 15 C 2.990206 2.873018 3.806740 3.485029 3.135324 16 C 2.840385 2.268544 2.992269 3.166023 3.453879 17 C 3.166035 2.992233 2.268614 2.840423 3.922997 18 C 3.485055 3.806721 2.873051 2.990236 3.936935 19 O 3.269047 3.646696 3.646710 3.269042 3.363011 20 H 3.489502 2.509052 3.692105 3.993177 4.118982 21 H 3.993163 3.692040 2.509094 3.489516 4.861483 22 O 3.564273 3.375780 4.862578 4.358505 3.408418 23 O 4.358549 4.862571 3.375816 3.564324 4.769809 6 7 8 9 10 6 H 0.000000 7 H 2.463931 0.000000 8 H 4.264578 4.880523 0.000000 9 C 3.484330 2.225927 3.543996 0.000000 10 H 4.296820 2.511979 4.216836 1.095126 0.000000 11 H 3.817090 2.587993 4.224366 1.098031 1.747946 12 C 4.001112 3.543994 2.225927 1.558265 2.204990 13 H 4.929264 4.216825 2.511990 2.204990 2.350484 14 H 4.498935 4.224374 2.587978 2.182868 2.902423 15 C 3.936898 4.487199 2.998293 4.368790 4.689808 16 C 3.922986 3.724728 2.658967 3.182816 3.334850 17 C 3.453925 2.659028 3.724698 2.821025 2.800833 18 C 3.135369 2.998308 4.487194 3.940533 4.077561 19 O 3.363001 4.048914 4.048920 4.634458 4.958804 20 H 4.861492 4.466771 2.615816 3.443848 3.438906 21 H 4.119015 2.615869 4.466714 2.770253 2.347821 22 O 4.769747 5.617150 3.108759 5.316986 5.695679 23 O 3.408495 3.108778 5.617155 4.613222 4.679639 11 12 13 14 15 11 H 0.000000 12 C 2.182869 0.000000 13 H 2.902427 1.095126 0.000000 14 H 2.284106 1.098030 1.747946 0.000000 15 C 5.374994 3.940532 4.077571 4.865642 0.000000 16 C 4.256073 2.820997 2.800806 3.863937 1.479496 17 C 3.863975 3.182794 3.334799 4.256057 2.317783 18 C 4.865655 4.368771 4.689764 5.374983 2.283592 19 O 5.574297 4.634453 4.958793 5.574292 1.400019 20 H 4.494698 2.770265 2.347834 3.750583 2.227159 21 H 3.750590 3.443781 3.438805 4.494638 3.330771 22 O 6.286575 4.613222 4.679664 5.410847 1.201753 23 O 5.410866 5.316971 5.695632 6.286575 3.418414 16 17 18 19 20 16 C 0.000000 17 C 1.393952 0.000000 18 C 2.317782 1.479488 0.000000 19 O 2.321707 2.321706 1.400027 0.000000 20 H 1.081664 2.216788 3.330757 3.312549 0.000000 21 H 2.216798 1.081663 2.227155 3.312558 2.686014 22 O 2.440364 3.493838 3.418418 2.275277 2.824006 23 O 3.493840 2.440362 1.201753 2.275280 4.474490 21 22 23 21 H 0.000000 22 O 4.474505 0.000000 23 O 2.824006 4.484757 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 -0.934052 0.701577 1.460980 2 6 0 -1.310888 1.365587 0.297961 3 6 0 -1.310915 -1.365579 0.298036 4 6 0 -0.934053 -0.701517 1.461011 5 1 0 -0.428124 1.241274 2.256976 6 1 0 -0.428125 -1.241181 2.257030 7 1 0 -1.158117 -2.440258 0.232114 8 1 0 -1.158101 2.440265 0.232007 9 6 0 -2.397411 -0.779143 -0.580044 10 1 0 -2.323972 -1.175283 -1.598366 11 1 0 -3.357029 -1.142044 -0.188756 12 6 0 -2.397397 0.779122 -0.580088 13 1 0 -2.323946 1.175202 -1.598434 14 1 0 -3.357010 1.142062 -0.188825 15 6 0 1.508600 1.141788 -0.206651 16 6 0 0.381926 0.696974 -1.056154 17 6 0 0.381930 -0.696978 -1.056163 18 6 0 1.508592 -1.141804 -0.206665 19 8 0 2.069518 -0.000008 0.377922 20 1 0 0.005614 1.343002 -1.837842 21 1 0 0.005576 -1.343012 -1.837823 22 8 0 1.936821 2.242370 0.015961 23 8 0 1.936817 -2.242386 0.015941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240144 0.8477143 0.6467041 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3600064396 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ENDOTSreop6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -612.683396788 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.50D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.62D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.02D-15 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 110.25 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23149 -10.23147 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12095 -1.05652 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62294 -0.61481 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35778 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01827 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10259 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22064 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30572 0.32445 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45560 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61789 Alpha virt. eigenvalues -- 0.62010 0.63277 0.64372 0.65596 0.67822 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89301 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94388 0.97258 0.99760 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15944 1.18249 1.19677 1.23766 Alpha virt. eigenvalues -- 1.24275 1.31783 1.35069 1.35627 1.37405 Alpha virt. eigenvalues -- 1.38491 1.40375 1.43686 1.45296 1.48596 Alpha virt. eigenvalues -- 1.50205 1.51620 1.52380 1.61580 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71423 1.72023 1.73004 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79643 1.80455 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86522 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96029 1.98628 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05346 2.07175 2.08676 2.08811 Alpha virt. eigenvalues -- 2.13515 2.14458 2.22480 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29541 2.31459 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42273 2.46730 Alpha virt. eigenvalues -- 2.52134 2.57990 2.58159 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67076 2.67365 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72638 2.81354 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99338 3.03257 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09578 4.10945 4.17761 4.30257 Alpha virt. eigenvalues -- 4.34169 4.40750 4.41729 4.50915 4.54854 Alpha virt. eigenvalues -- 4.55466 4.74079 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895978 0.546502 -0.042801 0.512228 0.372194 -0.045389 2 C 0.546502 4.989186 -0.021649 -0.042801 -0.047013 0.005500 3 C -0.042801 -0.021649 4.989175 0.546508 0.005500 -0.047014 4 C 0.512228 -0.042801 0.546508 4.895966 -0.045389 0.372195 5 H 0.372194 -0.047013 0.005500 -0.045389 0.557649 -0.006169 6 H -0.045389 0.005500 -0.047014 0.372195 -0.006169 0.557650 7 H 0.006671 0.000227 0.364728 -0.038226 -0.000121 -0.006575 8 H -0.038226 0.364728 0.000227 0.006671 -0.006575 -0.000121 9 C -0.028370 -0.031952 0.372819 -0.031222 -0.000087 0.005056 10 H 0.000743 0.001400 -0.033832 0.003594 0.000012 -0.000151 11 H 0.001668 0.001682 -0.035601 -0.005809 -0.000002 -0.000088 12 C -0.031222 0.372818 -0.031952 -0.028370 0.005056 -0.000087 13 H 0.003594 -0.033833 0.001400 0.000743 -0.000151 0.000012 14 H -0.005809 -0.035600 0.001682 0.001668 -0.000088 -0.000002 15 C -0.002568 -0.005493 0.000234 -0.000912 0.001551 -0.000066 16 C -0.003731 0.100617 -0.018688 -0.030006 0.000664 -0.000077 17 C -0.030008 -0.018690 0.100608 -0.003727 -0.000077 0.000664 18 C -0.000912 0.000234 -0.005490 -0.002568 -0.000066 0.001551 19 O 0.003592 -0.002028 -0.002028 0.003592 -0.000306 -0.000306 20 H 0.000292 -0.009879 0.000942 0.000617 -0.000073 0.000007 21 H 0.000617 0.000942 -0.009877 0.000292 0.000007 -0.000073 22 O -0.002276 -0.002597 0.000023 0.000144 0.000300 0.000002 23 O 0.000144 0.000023 -0.002597 -0.002276 0.000002 0.000300 7 8 9 10 11 12 1 C 0.006671 -0.038226 -0.028370 0.000743 0.001668 -0.031222 2 C 0.000227 0.364728 -0.031952 0.001400 0.001682 0.372818 3 C 0.364728 0.000227 0.372819 -0.033832 -0.035601 -0.031952 4 C -0.038226 0.006671 -0.031222 0.003594 -0.005809 -0.028370 5 H -0.000121 -0.006575 -0.000087 0.000012 -0.000002 0.005056 6 H -0.006575 -0.000121 0.005056 -0.000151 -0.000088 -0.000087 7 H 0.559471 -0.000004 -0.045645 -0.001301 -0.000717 0.004711 8 H -0.000004 0.559472 0.004711 -0.000142 -0.000094 -0.045645 9 C -0.045645 0.004711 5.061521 0.364443 0.375141 0.327541 10 H -0.001301 -0.000142 0.364443 0.587027 -0.037927 -0.029462 11 H -0.000717 -0.000094 0.375141 -0.037927 0.570722 -0.032131 12 C 0.004711 -0.045645 0.327541 -0.029462 -0.032131 5.061522 13 H -0.000142 -0.001301 -0.029462 -0.009547 0.004233 0.364443 14 H -0.000094 -0.000718 -0.032131 0.004233 -0.011446 0.375141 15 C -0.000021 -0.000207 0.000133 -0.000019 0.000002 0.000742 16 C 0.001415 -0.013635 -0.010357 0.001199 0.000187 -0.012740 17 C -0.013634 0.001415 -0.012737 -0.005205 0.002100 -0.010357 18 C -0.000206 -0.000021 0.000741 0.000255 -0.000028 0.000133 19 O 0.000070 0.000070 -0.000007 0.000000 0.000000 -0.000007 20 H -0.000042 -0.000242 -0.000388 -0.000242 0.000014 -0.003138 21 H -0.000242 -0.000042 -0.003137 0.004556 0.000061 -0.000388 22 O 0.000000 0.002777 0.000000 0.000000 0.000000 0.000089 23 O 0.002777 0.000000 0.000089 0.000004 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.003594 -0.005809 -0.002568 -0.003731 -0.030008 -0.000912 2 C -0.033833 -0.035600 -0.005493 0.100617 -0.018690 0.000234 3 C 0.001400 0.001682 0.000234 -0.018688 0.100608 -0.005490 4 C 0.000743 0.001668 -0.000912 -0.030006 -0.003727 -0.002568 5 H -0.000151 -0.000088 0.001551 0.000664 -0.000077 -0.000066 6 H 0.000012 -0.000002 -0.000066 -0.000077 0.000664 0.001551 7 H -0.000142 -0.000094 -0.000021 0.001415 -0.013634 -0.000206 8 H -0.001301 -0.000718 -0.000207 -0.013635 0.001415 -0.000021 9 C -0.029462 -0.032131 0.000133 -0.010357 -0.012737 0.000741 10 H -0.009547 0.004233 -0.000019 0.001199 -0.005205 0.000255 11 H 0.004233 -0.011446 0.000002 0.000187 0.002100 -0.000028 12 C 0.364443 0.375141 0.000742 -0.012740 -0.010357 0.000133 13 H 0.587029 -0.037927 0.000255 -0.005205 0.001199 -0.000019 14 H -0.037927 0.570721 -0.000028 0.002100 0.000187 0.000002 15 C 0.000255 -0.000028 4.305776 0.325403 -0.030439 -0.025548 16 C -0.005205 0.002100 0.325403 5.397038 0.368533 -0.030438 17 C 0.001199 0.000187 -0.030439 0.368533 5.397023 0.325412 18 C -0.000019 0.000002 -0.025548 -0.030438 0.325412 4.305772 19 O 0.000000 0.000000 0.215546 -0.099419 -0.099417 0.215541 20 H 0.004556 0.000061 -0.026622 0.356128 -0.030384 0.003712 21 H -0.000242 0.000014 0.003713 -0.030385 0.356128 -0.026623 22 O 0.000004 -0.000001 0.610119 -0.074188 0.003664 0.000059 23 O 0.000000 0.000000 0.000059 0.003664 -0.074188 0.610121 19 20 21 22 23 1 C 0.003592 0.000292 0.000617 -0.002276 0.000144 2 C -0.002028 -0.009879 0.000942 -0.002597 0.000023 3 C -0.002028 0.000942 -0.009877 0.000023 -0.002597 4 C 0.003592 0.000617 0.000292 0.000144 -0.002276 5 H -0.000306 -0.000073 0.000007 0.000300 0.000002 6 H -0.000306 0.000007 -0.000073 0.000002 0.000300 7 H 0.000070 -0.000042 -0.000242 0.000000 0.002777 8 H 0.000070 -0.000242 -0.000042 0.002777 0.000000 9 C -0.000007 -0.000388 -0.003137 0.000000 0.000089 10 H 0.000000 -0.000242 0.004556 0.000000 0.000004 11 H 0.000000 0.000014 0.000061 0.000000 -0.000001 12 C -0.000007 -0.003138 -0.000388 0.000089 0.000000 13 H 0.000000 0.004556 -0.000242 0.000004 0.000000 14 H 0.000000 0.000061 0.000014 -0.000001 0.000000 15 C 0.215546 -0.026622 0.003713 0.610119 0.000059 16 C -0.099419 0.356128 -0.030385 -0.074188 0.003664 17 C -0.099417 -0.030384 0.356128 0.003664 -0.074188 18 C 0.215541 0.003712 -0.026623 0.000059 0.610121 19 O 8.360676 0.002655 0.002655 -0.065067 -0.065067 20 H 0.002655 0.527681 -0.002602 0.000418 -0.000034 21 H 0.002655 -0.002602 0.527683 -0.000034 0.000418 22 O -0.065067 0.000418 -0.000034 7.984641 -0.000027 23 O -0.065067 -0.000034 0.000418 -0.000027 7.984640 Mulliken charges: 1 1 C -0.112913 2 C -0.132322 3 C -0.132317 4 C -0.112914 5 H 0.163181 6 H 0.163180 7 H 0.166902 8 H 0.166901 9 C -0.286701 10 H 0.150363 11 H 0.168036 12 C -0.286697 13 H 0.150362 14 H 0.168036 15 C 0.628389 16 C -0.228081 17 C -0.228071 18 C 0.628386 19 O -0.470746 20 H 0.176563 21 H 0.176559 22 O -0.458048 23 O -0.458048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050268 2 C 0.034579 3 C 0.034585 4 C 0.050267 9 C 0.031698 12 C 0.031701 15 C 0.628389 16 C -0.051518 17 C -0.051512 18 C 0.628386 19 O -0.470746 22 O -0.458048 23 O -0.458048 APT charges: 1 1 C -0.096295 2 C 0.114460 3 C 0.114484 4 C -0.096299 5 H 0.048047 6 H 0.048046 7 H 0.003860 8 H 0.003861 9 C 0.074768 10 H -0.020084 11 H -0.024412 12 C 0.074775 13 H -0.020086 14 H -0.024412 15 C 1.079576 16 C -0.140785 17 C -0.140831 18 C 1.079598 19 O -0.751987 20 H 0.043495 21 H 0.043500 22 O -0.706634 23 O -0.706643 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048248 2 C 0.118321 3 C 0.118344 4 C -0.048253 9 C 0.030271 12 C 0.030277 15 C 1.079576 16 C -0.097290 17 C -0.097332 18 C 1.079598 19 O -0.751987 22 O -0.706634 23 O -0.706643 Electronic spatial extent (au): = 1919.9543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9140 Y= 0.0000 Z= -1.5519 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1735 YY= -82.0846 ZZ= -69.1605 XY= 0.0002 XZ= -0.6979 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6117 ZZ= 8.3124 XY= 0.0002 XZ= -0.6979 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7856 YYY= 0.0002 ZZZ= 1.7530 XYY= -27.6206 XXY= -0.0001 XXZ= -9.5782 XZZ= 7.9224 YZZ= 0.0001 YYZ= -1.0048 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7518 YYYY= -846.9498 ZZZZ= -371.7604 XXXY= 0.0003 XXXZ= -3.5562 YYYX= 0.0010 YYYZ= -0.0005 ZZZX= 14.3643 ZZZY= 0.0000 XXYY= -393.4804 XXZZ= -282.8038 YYZZ= -183.2142 XXYZ= -0.0004 YYXZ= 1.2254 ZZXY= 0.0003 N-N= 8.133600064396D+02 E-N=-3.054090975171D+03 KE= 6.071003216909D+02 Exact polarizability: 116.719 0.000 120.941 -1.897 0.000 93.076 Approx polarizability: 182.091 -0.002 232.711 -16.758 0.001 170.744 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 --- -446.8042 -14.1434 -0.0007 -0.0006 0.0003 4.6776 Low frequencies --- 11.3114 59.6946 118.3637 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2482713 23.7223742 7.2750040 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 -- -446.8036 59.6810 118.3417 Red. masses -- 7.5743 4.5309 6.0189 Frc consts -- 0.8909 0.0095 0.0497 IR Inten -- 1.4529 1.2853 0.2308 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 -0.04 0.16 -0.07 0.10 0.04 -0.04 2 6 0.28 -0.09 -0.24 -0.05 0.03 -0.15 0.18 0.02 -0.08 3 6 0.28 0.09 -0.24 0.05 0.03 0.15 -0.18 0.02 0.08 4 6 0.01 0.06 0.02 0.04 0.16 0.07 -0.10 0.04 0.04 5 1 -0.23 0.01 0.12 -0.09 0.27 -0.11 0.19 0.01 -0.08 6 1 -0.23 -0.01 0.12 0.09 0.27 0.11 -0.19 0.01 0.08 7 1 0.16 0.07 -0.14 0.12 0.03 0.23 -0.32 0.00 0.14 8 1 0.16 -0.07 -0.14 -0.12 0.03 -0.23 0.32 0.00 -0.14 9 6 0.01 0.00 -0.01 -0.01 -0.11 0.12 -0.04 0.12 -0.03 10 1 -0.13 0.01 -0.02 -0.08 -0.27 0.18 0.07 0.15 -0.03 11 1 0.10 -0.02 0.17 0.02 -0.04 0.25 -0.11 0.16 -0.17 12 6 0.01 0.00 -0.01 0.01 -0.11 -0.12 0.04 0.12 0.03 13 1 -0.13 -0.01 -0.02 0.08 -0.27 -0.18 -0.07 0.15 0.03 14 1 0.10 0.02 0.17 -0.02 -0.04 -0.25 0.11 0.16 0.17 15 6 -0.04 0.01 0.02 0.01 -0.03 0.10 -0.10 -0.05 0.02 16 6 -0.27 0.08 0.25 0.01 0.05 0.04 -0.04 -0.15 -0.02 17 6 -0.27 -0.08 0.25 -0.01 0.05 -0.04 0.04 -0.15 0.02 18 6 -0.04 -0.01 0.02 -0.01 -0.03 -0.10 0.10 -0.05 -0.02 19 8 -0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 20 1 0.13 -0.07 -0.08 0.08 0.10 0.04 -0.03 -0.20 -0.07 21 1 0.13 0.07 -0.08 -0.08 0.10 -0.04 0.03 -0.20 0.07 22 8 0.01 0.00 -0.01 0.00 -0.04 0.20 -0.28 0.00 0.10 23 8 0.01 0.00 -0.01 0.00 -0.04 -0.20 0.28 0.00 -0.10 4 5 6 A A A Frequencies -- 126.1248 164.5944 175.5145 Red. masses -- 6.9818 4.9146 15.1631 Frc consts -- 0.0654 0.0784 0.2752 IR Inten -- 4.0279 0.0020 2.3999 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 -0.09 0.07 -0.11 -0.04 0.05 0.00 -0.01 2 6 0.14 0.00 -0.05 0.23 -0.13 -0.12 0.01 0.00 0.00 3 6 0.14 0.00 -0.05 -0.23 -0.13 0.12 0.01 0.00 0.00 4 6 0.26 0.00 -0.09 -0.07 -0.11 0.04 0.05 0.00 -0.01 5 1 0.36 0.00 -0.15 0.11 -0.13 -0.05 0.07 0.00 -0.02 6 1 0.36 0.00 -0.15 -0.11 -0.13 0.05 0.07 0.00 -0.02 7 1 0.15 0.01 -0.08 -0.25 -0.14 0.09 -0.01 -0.01 0.01 8 1 0.15 -0.01 -0.08 0.25 -0.14 -0.09 -0.01 0.01 0.01 9 6 0.04 0.00 0.06 -0.14 -0.05 0.08 0.00 0.00 0.02 10 1 -0.06 0.00 0.06 -0.23 -0.18 0.13 -0.02 0.00 0.02 11 1 0.09 0.00 0.17 -0.19 0.16 0.15 0.01 0.00 0.04 12 6 0.04 0.00 0.06 0.14 -0.05 -0.08 0.00 0.00 0.02 13 1 -0.06 0.00 0.06 0.23 -0.18 -0.13 -0.02 0.00 0.02 14 1 0.09 0.00 0.17 0.19 0.16 -0.15 0.01 0.00 0.04 15 6 -0.12 0.01 0.01 0.04 0.07 0.02 -0.08 -0.02 0.06 16 6 0.03 0.00 -0.17 -0.05 0.10 0.08 0.00 0.00 -0.03 17 6 0.03 0.00 -0.17 0.05 0.10 -0.08 0.00 0.00 -0.03 18 6 -0.12 -0.01 0.01 -0.04 0.07 -0.02 -0.08 0.02 0.06 19 8 -0.20 0.00 0.08 0.00 0.07 0.00 -0.53 0.00 0.55 20 1 0.06 0.01 -0.17 0.02 0.13 0.06 0.09 -0.02 -0.09 21 1 0.06 -0.01 -0.17 -0.02 0.13 -0.06 0.09 0.02 -0.09 22 8 -0.21 0.01 0.15 0.08 0.07 -0.03 0.26 -0.08 -0.31 23 8 -0.21 -0.01 0.15 -0.08 0.07 0.03 0.26 0.08 -0.31 7 8 9 A A A Frequencies -- 208.6538 242.2990 365.1693 Red. masses -- 1.9727 3.9024 3.2795 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0713 2.7883 0.1424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 -0.07 0.00 0.15 -0.17 0.00 0.06 2 6 -0.05 0.02 0.07 0.08 0.01 0.10 0.10 -0.02 -0.05 3 6 0.05 0.02 -0.07 0.08 -0.01 0.10 0.10 0.02 -0.05 4 6 0.05 -0.04 -0.04 -0.07 0.00 0.15 -0.17 0.00 0.06 5 1 -0.11 -0.05 0.08 -0.20 0.00 0.23 -0.36 -0.01 0.19 6 1 0.11 -0.05 -0.08 -0.20 0.00 0.23 -0.36 0.01 0.19 7 1 0.03 0.02 -0.13 0.10 0.00 0.12 0.17 0.03 -0.08 8 1 -0.03 0.02 0.13 0.10 0.00 0.12 0.17 -0.03 -0.08 9 6 -0.09 0.05 0.11 0.23 0.00 -0.08 -0.03 0.00 0.11 10 1 -0.40 -0.09 0.14 0.40 0.00 -0.06 -0.23 0.00 0.09 11 1 -0.03 0.22 0.42 0.15 0.02 -0.25 0.04 0.01 0.31 12 6 0.09 0.05 -0.11 0.23 0.00 -0.08 -0.03 0.00 0.11 13 1 0.40 -0.09 -0.14 0.40 0.00 -0.06 -0.23 0.00 0.09 14 1 0.03 0.22 -0.42 0.15 -0.02 -0.25 0.04 -0.01 0.31 15 6 -0.02 -0.01 -0.02 -0.06 0.00 -0.04 0.03 0.00 -0.05 16 6 0.02 -0.03 -0.03 -0.03 -0.01 -0.04 0.09 0.01 -0.15 17 6 -0.02 -0.03 0.03 -0.03 0.01 -0.04 0.09 -0.01 -0.15 18 6 0.02 -0.01 0.02 -0.06 0.00 -0.04 0.03 0.00 -0.05 19 8 0.00 0.00 0.00 -0.07 0.00 -0.02 -0.05 0.00 -0.02 20 1 -0.01 -0.04 -0.02 -0.07 0.01 0.00 0.11 0.00 -0.18 21 1 0.01 -0.04 0.02 -0.07 -0.01 0.00 0.11 0.00 -0.18 22 8 -0.05 0.00 0.00 -0.10 0.02 -0.06 0.04 -0.02 0.06 23 8 0.05 0.00 0.00 -0.10 -0.02 -0.06 0.04 0.02 0.06 10 11 12 A A A Frequencies -- 409.0717 414.8434 537.5109 Red. masses -- 9.1870 6.2808 4.5673 Frc consts -- 0.9058 0.6368 0.7775 IR Inten -- 7.9886 1.1003 0.4749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.11 0.02 0.03 -0.06 0.16 0.20 2 6 0.05 0.00 -0.06 -0.02 0.02 -0.03 0.13 0.03 0.08 3 6 0.05 0.00 -0.06 0.02 0.02 0.03 -0.13 0.03 -0.08 4 6 -0.06 0.00 -0.02 0.11 0.02 -0.03 0.06 0.16 -0.20 5 1 -0.10 -0.02 0.01 -0.23 0.07 0.07 -0.23 0.06 0.38 6 1 -0.10 0.02 0.01 0.23 0.07 -0.07 0.23 0.06 -0.38 7 1 0.12 0.02 -0.11 0.04 0.03 -0.04 0.05 0.05 0.08 8 1 0.12 -0.02 -0.11 -0.04 0.03 0.04 -0.05 0.05 -0.08 9 6 -0.05 0.00 0.07 0.04 0.08 0.02 -0.15 -0.16 -0.11 10 1 -0.20 0.00 0.05 0.02 0.06 0.03 -0.11 -0.10 -0.13 11 1 0.02 0.00 0.23 0.04 0.07 0.03 -0.21 -0.10 -0.18 12 6 -0.05 0.00 0.07 -0.04 0.08 -0.02 0.15 -0.16 0.11 13 1 -0.20 0.00 0.05 -0.02 0.06 -0.03 0.11 -0.10 0.13 14 1 0.02 0.00 0.23 -0.04 0.07 -0.03 0.21 -0.10 0.18 15 6 0.08 0.02 0.09 -0.12 -0.07 0.13 0.01 -0.02 0.00 16 6 0.18 -0.02 0.07 -0.25 0.03 0.29 0.02 0.02 0.01 17 6 0.18 0.02 0.07 0.25 0.03 -0.29 -0.02 0.02 -0.01 18 6 0.08 -0.02 0.09 0.12 -0.07 -0.13 -0.01 -0.02 0.00 19 8 0.20 0.00 0.24 0.00 -0.06 0.00 0.00 -0.03 0.00 20 1 0.26 0.01 0.06 -0.20 0.14 0.36 0.04 0.04 0.02 21 1 0.26 -0.01 0.06 0.20 0.14 -0.36 -0.04 0.04 -0.02 22 8 -0.25 0.22 -0.24 -0.03 -0.06 -0.14 -0.03 0.00 -0.02 23 8 -0.25 -0.22 -0.24 0.03 -0.06 0.14 0.03 0.00 0.02 13 14 15 A A A Frequencies -- 552.2550 593.1878 600.6025 Red. masses -- 3.0970 6.0096 4.7770 Frc consts -- 0.5565 1.2459 1.0153 IR Inten -- 0.4115 0.1647 5.8906 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 -0.03 -0.10 0.03 -0.21 -0.08 -0.05 -0.03 2 6 -0.07 0.05 0.10 0.02 0.31 -0.01 0.01 -0.02 -0.06 3 6 0.07 0.05 -0.10 0.02 -0.31 -0.01 -0.01 -0.02 0.06 4 6 -0.23 0.04 0.03 -0.10 -0.03 -0.21 0.08 -0.05 0.03 5 1 0.48 -0.04 -0.13 -0.06 -0.21 -0.07 -0.17 0.01 -0.01 6 1 -0.48 -0.04 0.13 -0.06 0.21 -0.07 0.17 0.01 0.01 7 1 0.05 0.04 0.02 0.12 -0.30 -0.01 0.00 -0.01 -0.04 8 1 -0.05 0.04 -0.02 0.12 0.30 -0.01 0.00 -0.01 0.04 9 6 -0.02 -0.08 -0.02 0.16 -0.06 0.13 0.03 0.04 0.01 10 1 -0.21 -0.09 -0.03 -0.08 0.04 0.07 0.15 0.05 0.02 11 1 0.06 -0.06 0.19 0.13 0.11 0.21 -0.01 0.00 -0.12 12 6 0.02 -0.08 0.02 0.16 0.06 0.13 -0.03 0.04 -0.01 13 1 0.21 -0.09 0.03 -0.08 -0.04 0.07 -0.15 0.05 -0.02 14 1 -0.06 -0.06 -0.19 0.13 -0.11 0.21 0.01 0.00 0.12 15 6 -0.01 -0.03 0.05 -0.05 -0.08 0.05 0.15 -0.11 0.08 16 6 0.02 0.04 0.06 -0.05 -0.03 0.05 0.20 0.12 0.02 17 6 -0.02 0.04 -0.06 -0.05 0.03 0.05 -0.20 0.12 -0.02 18 6 0.01 -0.03 -0.05 -0.05 0.08 0.05 -0.15 -0.11 -0.08 19 8 0.00 -0.04 0.00 0.05 0.00 -0.01 0.00 -0.13 0.00 20 1 0.00 0.15 0.16 -0.11 0.04 0.14 0.40 0.33 0.10 21 1 0.00 0.15 -0.16 -0.11 -0.04 0.14 -0.40 0.33 -0.10 22 8 -0.04 0.00 -0.05 -0.01 -0.09 -0.02 -0.15 0.06 -0.10 23 8 0.04 0.00 0.05 -0.01 0.09 -0.02 0.15 0.06 0.10 16 17 18 A A A Frequencies -- 625.2163 717.7902 730.7656 Red. masses -- 9.3280 8.0405 4.0959 Frc consts -- 2.1483 2.4408 1.2887 IR Inten -- 3.6264 22.4848 17.4349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.08 0.02 -0.03 -0.02 0.03 0.00 0.00 2 6 -0.02 0.14 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 3 6 -0.02 -0.14 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 4 6 -0.02 0.00 -0.08 -0.02 -0.03 0.02 0.03 0.00 0.00 5 1 -0.06 -0.09 0.00 0.03 -0.03 -0.03 -0.19 0.04 0.12 6 1 -0.06 0.09 0.00 -0.03 -0.03 0.03 -0.19 -0.04 0.12 7 1 -0.11 -0.16 0.09 0.12 0.03 -0.11 -0.15 -0.03 0.09 8 1 -0.11 0.16 0.09 -0.12 0.03 0.11 -0.15 0.03 0.09 9 6 0.05 -0.02 0.04 -0.01 0.00 0.01 0.00 0.01 0.00 10 1 0.00 0.03 0.02 0.04 -0.02 0.03 -0.01 -0.01 0.01 11 1 0.02 0.04 0.02 -0.02 0.00 -0.02 0.01 0.02 0.03 12 6 0.05 0.02 0.04 0.01 0.00 -0.01 0.00 -0.01 0.00 13 1 0.00 -0.03 0.02 -0.04 -0.02 -0.03 -0.01 0.01 0.01 14 1 0.02 -0.04 0.02 0.02 0.00 0.02 0.01 -0.02 0.03 15 6 0.04 0.33 -0.08 -0.12 -0.04 -0.27 -0.21 0.06 0.23 16 6 -0.01 0.05 0.07 -0.14 0.35 -0.14 0.04 0.01 -0.06 17 6 -0.01 -0.05 0.07 0.14 0.35 0.14 0.04 -0.01 -0.06 18 6 0.04 -0.33 -0.08 0.12 -0.04 0.27 -0.21 -0.06 0.23 19 8 -0.22 0.00 -0.09 0.00 -0.10 0.00 0.06 0.00 -0.15 20 1 -0.26 -0.22 -0.04 0.01 0.29 -0.28 0.44 -0.04 -0.30 21 1 -0.26 0.22 -0.04 -0.01 0.29 0.28 0.44 0.04 -0.30 22 8 0.10 0.35 0.07 -0.10 -0.18 0.00 0.07 0.02 -0.05 23 8 0.10 -0.35 0.07 0.10 -0.18 0.00 0.07 -0.02 -0.05 19 20 21 A A A Frequencies -- 746.9001 759.7893 814.3286 Red. masses -- 1.2792 8.4083 1.2311 Frc consts -- 0.4205 2.8599 0.4810 IR Inten -- 15.5279 1.8859 30.7751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.02 0.01 0.02 0.02 -0.02 0.00 0.01 2 6 0.01 -0.03 0.00 -0.02 0.00 0.02 0.01 0.05 0.01 3 6 0.01 0.03 0.00 0.02 0.00 -0.02 0.01 -0.05 0.01 4 6 -0.06 -0.01 0.02 -0.01 0.02 -0.02 -0.02 0.00 0.01 5 1 0.41 -0.06 -0.23 0.07 0.00 -0.01 0.13 -0.08 -0.03 6 1 0.41 0.06 -0.23 -0.07 0.00 0.01 0.13 0.08 -0.03 7 1 0.40 0.11 -0.25 0.00 0.00 0.01 0.10 -0.04 -0.02 8 1 0.40 -0.11 -0.25 0.00 0.00 -0.01 0.10 0.04 -0.02 9 6 0.01 -0.02 0.00 0.04 0.00 0.00 -0.05 -0.03 0.04 10 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 0.27 0.20 -0.02 11 1 -0.01 -0.01 -0.02 0.08 -0.01 0.10 -0.11 -0.21 -0.29 12 6 0.01 0.02 0.00 -0.04 0.00 0.00 -0.05 0.03 0.04 13 1 0.03 0.01 0.00 0.06 -0.01 0.00 0.27 -0.20 -0.02 14 1 -0.01 0.01 -0.02 -0.08 -0.01 -0.10 -0.11 0.21 -0.29 15 6 -0.04 0.02 0.04 0.38 -0.05 -0.32 0.02 -0.01 -0.02 16 6 0.01 -0.02 0.00 -0.13 -0.05 0.21 -0.02 0.02 0.01 17 6 0.01 0.02 0.00 0.13 -0.05 -0.21 -0.02 -0.02 0.01 18 6 -0.04 -0.02 0.04 -0.38 -0.05 0.32 0.02 0.01 -0.02 19 8 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.01 20 1 -0.14 0.01 0.11 -0.28 -0.11 0.23 0.34 -0.10 -0.28 21 1 -0.14 -0.01 0.11 0.28 -0.11 -0.23 0.34 0.10 -0.28 22 8 0.02 0.01 -0.01 -0.08 0.06 0.09 -0.01 0.00 0.00 23 8 0.02 -0.01 -0.01 0.08 0.06 -0.09 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6159 847.1757 863.6639 Red. masses -- 2.7120 1.5547 1.3083 Frc consts -- 1.1237 0.6574 0.5750 IR Inten -- 0.6709 0.5543 20.6549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.07 -0.05 0.04 0.09 -0.04 -0.01 0.01 2 6 -0.05 -0.11 -0.05 -0.02 -0.07 0.02 -0.05 -0.02 0.01 3 6 -0.05 0.11 -0.05 0.02 -0.07 -0.02 -0.05 0.02 0.01 4 6 -0.04 0.01 -0.07 0.05 0.04 -0.09 -0.04 0.01 0.01 5 1 -0.05 0.04 -0.10 0.26 -0.02 -0.06 0.27 -0.03 -0.17 6 1 -0.05 -0.04 -0.10 -0.26 -0.02 0.06 0.27 0.03 -0.17 7 1 -0.26 0.09 -0.12 -0.46 -0.16 0.33 -0.14 0.01 0.03 8 1 -0.26 -0.09 -0.12 0.46 -0.16 -0.33 -0.14 -0.01 0.03 9 6 0.08 0.16 0.14 0.07 0.02 0.00 0.07 0.03 -0.01 10 1 0.32 0.40 0.07 -0.11 0.01 -0.01 -0.14 -0.17 0.06 11 1 0.06 -0.09 -0.14 0.14 0.02 0.16 0.07 0.25 0.20 12 6 0.08 -0.16 0.14 -0.07 0.02 0.00 0.07 -0.03 -0.01 13 1 0.32 -0.40 0.07 0.11 0.01 0.01 -0.14 0.17 0.06 14 1 0.06 0.09 -0.14 -0.14 0.02 -0.16 0.07 -0.25 0.20 15 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.03 16 6 0.01 0.00 0.00 0.01 0.03 -0.02 -0.02 0.01 0.03 17 6 0.01 0.00 0.00 -0.01 0.03 0.02 -0.02 -0.01 0.03 18 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.01 -0.03 19 8 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 20 1 -0.08 0.04 0.08 0.00 0.04 0.00 0.34 -0.13 -0.27 21 1 -0.08 -0.04 0.08 0.00 0.04 0.00 0.34 0.13 -0.27 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8651 902.5108 915.5102 Red. masses -- 8.3372 3.5690 2.5876 Frc consts -- 3.9248 1.7128 1.2778 IR Inten -- 4.6028 135.6947 13.2508 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 2 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 3 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 4 6 0.03 -0.01 -0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 5 1 -0.17 0.04 0.08 0.01 -0.12 0.12 0.02 0.21 -0.21 6 1 -0.17 -0.04 0.08 -0.01 -0.12 -0.12 -0.02 0.21 0.21 7 1 0.06 0.01 -0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 8 1 0.06 -0.01 -0.05 0.01 0.07 0.09 -0.09 -0.11 -0.11 9 6 -0.03 -0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 10 1 -0.01 0.02 -0.01 0.01 -0.12 0.06 -0.13 0.21 -0.14 11 1 0.00 -0.08 0.00 0.14 -0.10 0.13 -0.18 0.16 -0.14 12 6 -0.03 0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 13 1 -0.01 -0.02 -0.01 -0.01 -0.12 -0.06 0.13 0.21 0.14 14 1 0.00 0.08 0.00 -0.14 -0.10 -0.13 0.18 0.16 0.14 15 6 -0.01 -0.08 -0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 16 6 0.31 -0.04 0.28 -0.01 0.02 0.03 0.06 0.01 0.01 17 6 0.31 0.04 0.28 0.01 0.02 -0.03 -0.06 0.01 -0.01 18 6 -0.01 0.08 -0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 19 8 -0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 20 1 0.29 -0.15 0.22 0.49 -0.02 -0.25 -0.18 0.19 0.29 21 1 0.29 0.15 0.22 -0.49 -0.02 0.25 0.18 0.19 -0.29 22 8 -0.07 -0.08 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 0.01 23 8 -0.07 0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 -0.01 28 29 30 A A A Frequencies -- 939.0481 983.4831 988.9740 Red. masses -- 1.4663 1.7899 1.2804 Frc consts -- 0.7618 1.0200 0.7379 IR Inten -- 0.3024 5.7627 4.2267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.13 -0.04 -0.02 -0.05 -0.03 0.00 2 6 0.03 0.08 0.01 0.00 0.09 0.00 0.07 -0.02 -0.01 3 6 -0.03 0.08 -0.01 0.00 0.09 0.00 0.07 0.02 -0.01 4 6 0.01 -0.03 0.00 0.13 -0.04 0.02 -0.05 0.03 0.00 5 1 -0.04 -0.09 0.06 0.51 -0.12 -0.37 0.27 -0.11 -0.16 6 1 0.04 -0.09 -0.06 -0.51 -0.12 0.37 0.27 0.11 -0.16 7 1 -0.24 0.05 0.01 -0.05 0.08 -0.03 -0.35 -0.07 0.41 8 1 0.24 0.05 -0.01 0.05 0.08 0.03 -0.35 0.07 0.41 9 6 0.02 -0.03 0.05 -0.07 -0.04 -0.02 -0.02 -0.04 0.00 10 1 0.20 -0.12 0.10 0.04 -0.04 -0.01 0.01 0.01 -0.02 11 1 0.01 -0.11 -0.04 -0.09 -0.07 -0.08 0.04 -0.17 0.01 12 6 -0.02 -0.03 -0.05 0.07 -0.04 0.02 -0.02 0.04 0.00 13 1 -0.20 -0.12 -0.10 -0.04 -0.04 0.01 0.01 -0.01 -0.02 14 1 -0.01 -0.11 0.04 0.09 -0.07 0.08 0.04 0.17 0.01 15 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.07 -0.01 -0.01 -0.02 0.00 0.02 0.02 0.02 -0.01 17 6 -0.07 -0.01 0.01 0.02 0.00 -0.02 0.02 -0.02 -0.01 18 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 20 1 -0.39 0.19 0.38 0.10 -0.06 -0.09 -0.03 0.18 0.14 21 1 0.39 0.19 -0.38 -0.10 -0.06 0.09 -0.03 -0.18 0.14 22 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.4402 1029.0545 1053.0586 Red. masses -- 1.6594 2.6738 1.8133 Frc consts -- 1.0260 1.6682 1.1847 IR Inten -- 1.7100 2.4768 7.7528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.10 0.01 0.10 0.13 0.05 0.00 0.03 2 6 -0.04 0.07 0.02 0.05 0.13 -0.04 -0.08 -0.02 0.05 3 6 0.04 0.07 -0.02 0.05 -0.13 -0.04 0.08 -0.02 -0.05 4 6 0.00 -0.05 0.10 0.01 -0.10 0.13 -0.05 0.00 -0.03 5 1 -0.37 0.05 0.07 0.23 0.06 0.04 -0.02 0.01 0.07 6 1 0.37 0.05 -0.07 0.23 -0.06 0.04 0.02 0.01 -0.07 7 1 -0.44 -0.02 0.26 -0.25 -0.17 -0.24 -0.20 -0.07 0.16 8 1 0.44 -0.02 -0.26 -0.25 0.17 -0.24 0.21 -0.07 -0.16 9 6 -0.04 -0.03 -0.08 -0.04 0.15 -0.05 -0.07 0.01 0.13 10 1 -0.16 -0.02 -0.10 -0.21 0.31 -0.13 0.35 0.13 0.11 11 1 0.02 -0.03 0.07 -0.04 0.17 -0.03 -0.22 -0.07 -0.32 12 6 0.04 -0.03 0.08 -0.04 -0.15 -0.05 0.07 0.01 -0.13 13 1 0.16 -0.02 0.10 -0.21 -0.31 -0.13 -0.35 0.13 -0.11 14 1 -0.02 -0.03 -0.07 -0.04 -0.17 -0.03 0.22 -0.07 0.32 15 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 16 6 -0.03 0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 17 6 0.03 0.01 -0.01 0.01 -0.02 -0.01 0.01 0.00 -0.04 18 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.10 -0.05 -0.11 -0.01 0.15 0.11 0.26 -0.02 -0.10 21 1 -0.10 -0.05 0.11 -0.01 -0.15 0.11 -0.26 -0.02 0.10 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 34 35 36 A A A Frequencies -- 1063.0496 1084.0629 1114.5669 Red. masses -- 1.2493 2.4701 1.7506 Frc consts -- 0.8318 1.7103 1.2813 IR Inten -- 6.4611 35.3778 0.7811 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.10 -0.05 2 6 -0.04 0.00 0.01 0.03 0.00 -0.02 0.04 -0.01 0.07 3 6 -0.04 0.00 0.01 -0.03 0.00 0.02 0.04 0.01 0.07 4 6 0.01 0.02 -0.01 0.01 0.00 0.01 -0.01 0.10 -0.05 5 1 -0.05 -0.02 0.03 -0.01 -0.01 -0.01 0.03 -0.44 0.14 6 1 -0.05 0.02 0.03 0.01 -0.01 0.01 0.03 0.44 0.14 7 1 0.12 0.03 -0.08 0.05 0.02 -0.04 0.26 0.03 0.24 8 1 0.12 -0.03 -0.08 -0.05 0.02 0.04 0.26 -0.03 0.24 9 6 0.01 -0.01 0.01 0.04 0.00 -0.03 -0.04 0.11 -0.03 10 1 0.03 -0.07 0.03 -0.10 -0.04 -0.03 -0.11 0.16 -0.05 11 1 -0.03 0.08 -0.01 0.07 0.02 0.08 -0.10 0.26 -0.06 12 6 0.01 0.01 0.01 -0.04 0.00 0.03 -0.04 -0.11 -0.03 13 1 0.03 0.07 0.03 0.10 -0.04 0.03 -0.11 -0.16 -0.05 14 1 -0.03 -0.08 -0.01 -0.07 0.02 -0.08 -0.10 -0.26 -0.06 15 6 0.03 -0.01 0.01 -0.11 0.09 -0.13 0.00 0.00 0.00 16 6 -0.03 0.07 -0.02 0.09 -0.07 0.11 0.00 0.00 0.00 17 6 -0.03 -0.07 -0.02 -0.09 -0.07 -0.11 0.00 0.00 0.00 18 6 0.03 0.01 0.01 0.11 0.09 0.13 0.00 0.00 0.00 19 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 20 1 0.31 0.56 0.21 0.54 0.28 0.18 0.00 -0.02 -0.01 21 1 0.31 -0.56 0.21 -0.54 0.28 -0.18 0.00 0.02 -0.01 22 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0507 1192.3891 1236.3899 Red. masses -- 1.1897 1.0423 1.1242 Frc consts -- 0.9877 0.8731 1.0125 IR Inten -- 1.0503 2.0905 19.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.03 -0.01 0.02 -0.01 -0.01 0.02 0.00 2 6 0.03 -0.04 0.06 0.00 0.00 0.02 0.04 0.01 -0.03 3 6 -0.03 -0.04 -0.06 0.00 0.00 0.02 0.04 -0.01 -0.03 4 6 0.01 0.04 0.03 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 5 1 -0.07 0.36 -0.21 -0.08 0.41 -0.23 -0.02 0.18 -0.10 6 1 0.07 0.36 0.21 -0.08 -0.41 -0.23 -0.02 -0.18 -0.10 7 1 -0.28 -0.05 -0.47 0.25 0.02 0.32 -0.02 -0.03 0.12 8 1 0.28 -0.05 0.47 0.25 -0.02 0.32 -0.02 0.03 0.12 9 6 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.04 10 1 0.03 -0.05 0.03 -0.15 0.27 -0.12 0.18 -0.23 0.14 11 1 0.04 -0.11 0.01 0.03 0.00 0.03 -0.29 0.43 -0.24 12 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.04 13 1 -0.03 -0.06 -0.03 -0.15 -0.27 -0.12 0.18 0.23 0.14 14 1 -0.04 -0.11 -0.01 0.03 0.00 0.03 -0.29 -0.43 -0.24 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 16 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.03 -0.01 -0.03 0.06 0.02 -0.01 -0.08 -0.04 0.00 21 1 -0.03 -0.01 0.03 0.06 -0.02 -0.01 -0.08 0.04 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.9478 1291.2353 1318.7929 Red. masses -- 7.5872 1.0895 1.9932 Frc consts -- 7.1754 1.0703 2.0425 IR Inten -- 254.4415 1.4095 3.5679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.06 -0.06 2 6 0.01 -0.01 0.03 -0.02 0.00 0.02 0.07 0.02 0.08 3 6 0.01 0.01 0.03 0.02 0.00 -0.02 0.07 -0.02 0.08 4 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.06 -0.06 5 1 0.02 -0.09 0.04 0.01 0.03 -0.02 -0.05 0.15 -0.12 6 1 0.02 0.09 0.04 -0.01 0.03 0.02 -0.05 -0.15 -0.12 7 1 -0.03 0.01 -0.08 -0.03 -0.01 -0.02 0.04 -0.01 -0.03 8 1 -0.03 -0.01 -0.08 0.03 -0.01 0.02 0.04 0.01 -0.03 9 6 0.00 0.01 -0.02 0.04 -0.01 -0.04 -0.06 0.12 -0.04 10 1 -0.03 0.02 -0.03 0.11 -0.42 0.13 0.24 -0.42 0.19 11 1 0.11 -0.18 0.09 -0.18 0.49 -0.13 0.16 -0.29 0.13 12 6 0.00 -0.01 -0.02 -0.04 -0.01 0.04 -0.06 -0.13 -0.04 13 1 -0.03 -0.02 -0.03 -0.11 -0.42 -0.13 0.24 0.42 0.19 14 1 0.11 0.18 0.09 0.18 0.49 0.13 0.16 0.29 0.13 15 6 0.31 -0.18 0.28 0.00 0.00 0.00 -0.01 0.01 -0.02 16 6 -0.14 -0.07 -0.10 0.00 0.00 0.01 -0.02 -0.04 0.01 17 6 -0.14 0.07 -0.10 0.00 0.00 -0.01 -0.02 0.04 0.01 18 6 0.31 0.18 0.28 0.00 0.00 0.00 -0.01 -0.01 -0.02 19 8 -0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.20 -0.24 -0.22 0.00 -0.04 -0.03 0.13 0.06 0.02 21 1 -0.20 0.24 -0.22 0.00 -0.04 0.03 0.13 -0.06 0.02 22 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 23 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 43 44 45 A A A Frequencies -- 1340.4163 1371.6084 1407.2588 Red. masses -- 1.8406 1.3196 1.5852 Frc consts -- 1.9484 1.4627 1.8496 IR Inten -- 0.5782 0.4871 2.6861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.02 0.00 -0.06 0.01 2 6 -0.01 0.00 0.00 -0.02 0.01 -0.03 0.07 0.04 0.08 3 6 0.01 0.00 0.00 0.02 0.01 0.03 -0.07 0.04 -0.08 4 6 0.00 0.00 0.00 0.01 0.03 0.02 0.00 -0.06 -0.01 5 1 0.01 -0.01 0.01 0.04 -0.24 0.13 -0.06 0.39 -0.25 6 1 -0.01 -0.01 -0.01 -0.04 -0.24 -0.13 0.06 0.39 0.25 7 1 -0.01 0.00 0.00 -0.18 0.01 -0.27 0.18 0.05 0.32 8 1 0.01 0.00 0.00 0.18 0.01 0.27 -0.18 0.05 -0.32 9 6 -0.01 0.01 -0.01 0.05 -0.08 0.04 0.07 -0.05 0.06 10 1 0.03 -0.08 0.03 -0.19 0.35 -0.15 -0.12 0.24 -0.06 11 1 -0.02 0.02 -0.01 -0.15 0.29 -0.11 -0.08 0.19 -0.09 12 6 0.01 0.01 0.01 -0.05 -0.08 -0.04 -0.07 -0.05 -0.06 13 1 -0.03 -0.08 -0.03 0.19 0.35 0.15 0.12 0.24 0.06 14 1 0.02 0.02 0.01 0.15 0.29 0.11 0.08 0.19 0.09 15 6 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.12 -0.07 -0.12 -0.01 0.00 -0.01 -0.01 0.00 -0.01 17 6 0.12 -0.07 0.12 0.01 0.00 0.01 0.01 0.00 0.01 18 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.26 0.58 0.23 0.00 0.02 0.01 0.02 0.03 0.01 21 1 -0.26 0.58 -0.23 0.00 0.02 -0.01 -0.02 0.03 -0.01 22 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.7448 1482.4260 1516.1310 Red. masses -- 3.0457 1.9540 1.1118 Frc consts -- 3.7043 2.5300 1.5058 IR Inten -- 26.2873 3.3205 3.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.04 -0.02 -0.09 -0.05 -0.01 0.01 -0.03 2 6 -0.06 0.06 -0.05 0.08 -0.01 0.13 0.00 -0.01 0.02 3 6 -0.06 -0.06 -0.05 0.08 0.01 0.13 0.00 -0.01 -0.02 4 6 0.01 0.07 0.04 -0.02 0.09 -0.05 0.01 0.01 0.03 5 1 0.01 0.09 -0.06 -0.08 0.21 -0.23 0.01 -0.07 0.02 6 1 0.01 -0.09 -0.06 -0.08 -0.21 -0.23 -0.01 -0.07 -0.02 7 1 0.22 -0.03 0.14 -0.27 0.00 -0.46 0.02 -0.01 0.03 8 1 0.22 0.03 0.14 -0.27 0.00 -0.46 -0.02 -0.01 -0.03 9 6 0.00 0.07 0.00 -0.01 -0.04 -0.02 0.03 0.04 0.03 10 1 0.09 -0.22 0.12 -0.12 0.14 -0.10 -0.44 -0.22 0.07 11 1 0.14 -0.24 0.06 -0.08 0.10 -0.05 -0.07 -0.23 -0.42 12 6 0.00 -0.07 0.00 -0.01 0.04 -0.02 -0.03 0.04 -0.03 13 1 0.09 0.22 0.12 -0.12 -0.14 -0.10 0.44 -0.22 -0.07 14 1 0.14 0.24 0.06 -0.08 -0.10 -0.05 0.07 -0.23 0.42 15 6 0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.05 0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 17 6 0.05 -0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 18 6 0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.35 -0.15 -0.18 -0.06 -0.03 -0.07 -0.01 0.00 0.00 21 1 -0.35 0.15 -0.18 -0.06 0.03 -0.07 0.01 0.00 0.00 22 8 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5225 1558.3294 1589.4793 Red. masses -- 1.3480 2.6232 3.3589 Frc consts -- 1.8726 3.7531 4.9998 IR Inten -- 7.8793 3.2440 9.4561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.03 -0.02 0.21 -0.07 0.08 -0.11 0.20 2 6 0.01 -0.02 0.02 0.03 -0.08 0.05 -0.09 0.08 -0.19 3 6 0.01 0.02 0.02 0.03 0.08 0.05 0.09 0.08 0.19 4 6 0.00 -0.08 -0.03 -0.02 -0.21 -0.07 -0.08 -0.11 -0.20 5 1 0.02 -0.08 0.07 0.03 -0.21 0.19 0.00 0.44 -0.11 6 1 0.02 0.08 0.07 0.03 0.21 0.19 0.00 0.44 0.11 7 1 -0.01 0.02 0.03 0.01 0.08 0.08 -0.17 0.09 -0.23 8 1 -0.01 -0.02 0.03 0.01 -0.08 0.08 0.17 0.09 0.23 9 6 -0.04 -0.04 -0.03 0.03 -0.01 0.02 -0.01 0.00 -0.02 10 1 0.42 0.23 -0.08 -0.42 -0.07 0.00 -0.25 -0.02 -0.04 11 1 0.05 0.25 0.41 -0.10 -0.10 -0.35 -0.04 -0.08 -0.15 12 6 -0.04 0.04 -0.03 0.03 0.01 0.02 0.01 0.00 0.02 13 1 0.42 -0.23 -0.08 -0.42 0.07 0.00 0.25 -0.02 0.04 14 1 0.05 -0.25 0.41 -0.10 0.10 -0.35 0.04 -0.08 0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.05 0.00 0.00 0.11 0.01 0.01 0.00 0.00 17 6 0.00 -0.05 0.00 0.00 -0.11 0.01 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.02 -0.05 -0.03 -0.03 -0.10 -0.03 0.00 0.02 21 1 -0.05 0.02 -0.05 -0.03 0.03 -0.10 0.03 0.00 -0.02 22 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.7394 1913.2430 3034.3351 Red. masses -- 12.7582 12.5313 1.0701 Frc consts -- 25.8307 27.0262 5.8051 IR Inten -- 569.9971 271.4897 16.8345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.04 -0.01 0.01 0.04 0.00 0.00 0.00 0.01 0.00 8 1 0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 10 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 -0.18 11 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.59 -0.21 0.25 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 13 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 0.18 14 1 0.01 0.01 0.00 0.01 0.02 0.00 0.59 -0.21 -0.25 15 6 0.26 0.50 0.15 0.23 0.53 0.13 0.00 0.00 0.00 16 6 -0.03 -0.05 -0.03 -0.04 -0.05 -0.02 0.00 0.00 0.00 17 6 0.03 -0.05 0.03 -0.04 0.05 -0.02 0.00 0.00 0.00 18 6 -0.26 0.50 -0.15 0.23 -0.53 0.13 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 20 1 0.05 0.11 0.04 0.06 0.12 0.03 0.00 0.00 0.00 21 1 -0.05 0.11 -0.04 0.06 -0.12 0.03 0.00 0.00 0.00 22 8 -0.14 -0.34 -0.08 -0.13 -0.32 -0.07 0.00 0.00 0.00 23 8 0.14 -0.34 0.08 -0.13 0.32 -0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.5002 3076.1765 3095.3986 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8472 6.1035 6.1964 IR Inten -- 35.8509 9.0479 30.9269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 9 6 -0.04 -0.03 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 10 1 -0.03 0.09 0.25 -0.05 0.24 0.63 -0.05 0.23 0.61 11 1 0.57 0.20 -0.25 -0.16 -0.06 0.05 -0.23 -0.09 0.08 12 6 -0.04 0.03 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 13 1 -0.03 -0.09 0.25 0.05 0.24 -0.63 -0.05 -0.23 0.61 14 1 0.57 -0.20 -0.25 0.16 -0.06 -0.05 -0.23 0.09 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.4511 3189.8909 3200.6555 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4927 6.5265 6.5930 IR Inten -- 1.6068 1.0658 10.2770 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 6 -0.01 -0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.04 5 1 -0.21 -0.23 -0.34 0.13 0.14 0.20 0.25 0.26 0.40 6 1 0.21 -0.23 0.34 0.13 -0.14 0.20 -0.25 0.26 -0.40 7 1 -0.08 0.53 0.03 -0.10 0.64 0.04 -0.07 0.45 0.03 8 1 0.08 0.53 -0.03 -0.10 -0.64 0.04 0.07 0.45 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 21 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 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 -- 3212.0745 3250.6830 3265.0539 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6698 6.7825 6.9024 IR Inten -- 5.6849 0.8533 0.6261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 8 1 0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.25 0.42 -0.51 0.25 -0.42 0.50 21 1 0.00 0.00 0.00 0.25 0.42 0.51 0.25 0.42 0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.444362128.949762790.67545 X 0.99985 0.00000 0.01721 Y 0.00000 1.00000 0.00000 Z -0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04068 0.03104 Rotational constants (GHZ): 1.22401 0.84771 0.64670 1 imaginary frequencies ignored. Zero-point vibrational energy 475884.3 (Joules/Mol) 113.73908 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.87 170.27 181.47 236.81 252.53 (Kelvin) 300.21 348.61 525.40 588.56 596.87 773.36 794.57 853.46 864.13 899.55 1032.74 1051.41 1074.62 1093.17 1171.64 1206.58 1218.90 1242.62 1286.07 1298.51 1317.21 1351.08 1415.01 1422.91 1473.94 1480.58 1515.11 1529.49 1559.72 1603.61 1707.90 1715.58 1778.89 1822.85 1857.80 1897.45 1928.56 1973.44 2024.73 2067.15 2132.88 2181.37 2209.27 2242.09 2286.90 2667.11 2752.73 4365.73 4388.98 4425.93 4453.58 4583.15 4589.54 4605.02 4621.45 4677.00 4697.68 Zero-point correction= 0.181255 (Hartree/Particle) Thermal correction to Energy= 0.191609 Thermal correction to Enthalpy= 0.192553 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502142 Sum of electronic and thermal Energies= -612.491788 Sum of electronic and thermal Enthalpies= -612.490844 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.236 40.809 99.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.953 Vibration 1 0.597 1.974 4.468 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.496 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.827 2.055 Vibration 7 0.658 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187760D-66 -66.726397 -153.643207 Total V=0 0.441395D+17 16.644827 38.326132 Vib (Bot) 0.189753D-80 -80.721811 -185.868838 Vib (Bot) 1 0.346024D+01 0.539106 1.241337 Vib (Bot) 2 0.172750D+01 0.237419 0.546677 Vib (Bot) 3 0.161793D+01 0.208958 0.481145 Vib (Bot) 4 0.122651D+01 0.088670 0.204170 Vib (Bot) 5 0.114610D+01 0.059224 0.136369 Vib (Bot) 6 0.952406D+00 -0.021178 -0.048764 Vib (Bot) 7 0.808400D+00 -0.092373 -0.212698 Vib (Bot) 8 0.500198D+00 -0.300858 -0.692752 Vib (Bot) 9 0.432797D+00 -0.363716 -0.837487 Vib (Bot) 10 0.424929D+00 -0.371684 -0.855833 Vib (Bot) 11 0.295450D+00 -0.529516 -1.219255 Vib (Bot) 12 0.283551D+00 -0.547368 -1.260362 Vib (Bot) 13 0.253486D+00 -0.596046 -1.372445 Vib (Bot) 14 0.248463D+00 -0.604739 -1.392463 Vib (V=0) 0.446081D+03 2.649414 6.100501 Vib (V=0) 1 0.399617D+01 0.601644 1.385337 Vib (V=0) 2 0.229841D+01 0.361427 0.832216 Vib (V=0) 3 0.219342D+01 0.341122 0.785463 Vib (V=0) 4 0.182451D+01 0.261146 0.601310 Vib (V=0) 5 0.175042D+01 0.243143 0.559857 Vib (V=0) 6 0.157568D+01 0.197467 0.454684 Vib (V=0) 7 0.145053D+01 0.161527 0.371930 Vib (V=0) 8 0.120725D+01 0.081796 0.188342 Vib (V=0) 9 0.116130D+01 0.064943 0.149537 Vib (V=0) 10 0.115617D+01 0.063023 0.145116 Vib (V=0) 11 0.108077D+01 0.033732 0.077671 Vib (V=0) 12 0.107481D+01 0.031330 0.072140 Vib (V=0) 13 0.106058D+01 0.025545 0.058820 Vib (V=0) 14 0.105833D+01 0.024622 0.056693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105949D+07 6.025098 13.873301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002454 -0.000008809 -0.000016673 2 6 0.000012231 -0.000002267 0.000017568 3 6 0.000011175 0.000002554 0.000015309 4 6 0.000002935 0.000008436 -0.000014692 5 1 0.000007133 -0.000001256 0.000001982 6 1 0.000007138 0.000001086 0.000001897 7 1 0.000000035 0.000001393 -0.000002698 8 1 -0.000000230 -0.000001287 -0.000003078 9 6 0.000010357 -0.000009675 -0.000012285 10 1 -0.000008181 -0.000008170 -0.000002343 11 1 -0.000007319 -0.000000156 -0.000013709 12 6 0.000009464 0.000009801 -0.000012635 13 1 -0.000008099 0.000008349 -0.000002172 14 1 -0.000007214 -0.000000062 -0.000013401 15 6 0.000004838 -0.000036598 0.000022832 16 6 -0.000016265 0.000012075 -0.000009101 17 6 -0.000014985 -0.000011823 -0.000007696 18 6 0.000003528 0.000036702 0.000024400 19 8 -0.000023796 0.000000550 0.000013982 20 1 -0.000001503 -0.000002251 0.000005812 21 1 -0.000002211 0.000001696 0.000004862 22 8 0.000009089 0.000031938 0.000001028 23 8 0.000009427 -0.000032227 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036702 RMS 0.000012563 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034428 RMS 0.000004717 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 --- -0.02137 0.00092 0.00214 0.00515 0.00590 Eigenvalues --- 0.00949 0.01010 0.01311 0.01412 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02540 0.02738 0.03208 0.03457 0.03837 Eigenvalues --- 0.03871 0.04082 0.04086 0.04335 0.04575 Eigenvalues --- 0.04740 0.05628 0.05766 0.06173 0.06992 Eigenvalues --- 0.07068 0.08937 0.10739 0.11595 0.11921 Eigenvalues --- 0.12829 0.13180 0.14772 0.17183 0.21507 Eigenvalues --- 0.21663 0.23678 0.24208 0.25667 0.26974 Eigenvalues --- 0.29032 0.30253 0.30323 0.32817 0.33084 Eigenvalues --- 0.33521 0.33746 0.35319 0.35779 0.35903 Eigenvalues --- 0.35940 0.36070 0.36164 0.40438 0.41817 Eigenvalues --- 0.43686 0.90857 0.91758 Eigenvectors required to have negative eigenvalues: R6 R10 D2 D31 D85 1 0.52957 0.52954 -0.14366 0.14366 0.13916 D83 D11 D37 D5 D32 1 -0.13915 0.13630 -0.13629 -0.13132 0.13132 Angle between quadratic step and forces= 86.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006162 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 2.62905 -0.00001 0.00000 0.00003 0.00003 2.62908 R2 2.65146 0.00001 0.00000 -0.00004 -0.00004 2.65142 R3 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R4 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R5 2.86305 0.00000 0.00000 0.00003 0.00003 2.86308 R6 4.28693 0.00000 0.00000 -0.00039 -0.00039 4.28654 R7 2.62904 -0.00001 0.00000 0.00004 0.00004 2.62908 R8 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.86305 0.00000 0.00000 0.00003 0.00003 2.86308 R10 4.28706 0.00000 0.00000 -0.00052 -0.00052 4.28654 R11 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R12 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06947 R13 2.07498 -0.00001 0.00000 -0.00002 -0.00002 2.07495 R14 2.94469 -0.00001 0.00000 -0.00007 -0.00007 2.94462 R15 4.43674 0.00000 0.00000 -0.00018 -0.00018 4.43655 R16 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06947 R17 2.07498 -0.00001 0.00000 -0.00002 -0.00002 2.07495 R18 4.43676 0.00000 0.00000 -0.00020 -0.00020 4.43656 R19 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R20 2.64565 0.00001 0.00000 0.00005 0.00005 2.64570 R21 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R22 2.63419 -0.00001 0.00000 0.00005 0.00005 2.63424 R23 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R24 2.79583 0.00000 0.00000 0.00002 0.00002 2.79585 R25 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R26 2.64567 0.00001 0.00000 0.00003 0.00003 2.64570 R27 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 A1 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06836 A2 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A3 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A4 2.07636 0.00000 0.00000 -0.00001 -0.00001 2.07636 A5 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 A6 1.72764 0.00000 0.00000 -0.00002 -0.00002 1.72762 A7 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A8 1.72159 0.00000 0.00000 0.00003 0.00003 1.72161 A9 1.64598 0.00000 0.00000 0.00005 0.00005 1.64603 A10 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A11 2.08746 0.00000 0.00000 -0.00002 -0.00002 2.08745 A12 1.72762 0.00000 0.00000 0.00000 0.00000 1.72762 A13 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A14 1.72158 0.00000 0.00000 0.00003 0.00003 1.72161 A15 1.64595 0.00000 0.00000 0.00007 0.00007 1.64603 A16 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A17 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A18 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A19 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A20 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A21 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A22 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A23 1.94089 0.00000 0.00000 -0.00007 -0.00007 1.94082 A24 1.90765 0.00000 0.00000 0.00006 0.00006 1.90771 A25 1.75913 0.00000 0.00000 0.00000 0.00000 1.75912 A26 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A27 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A28 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A29 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94082 A30 1.90765 0.00000 0.00000 0.00006 0.00006 1.90771 A31 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A32 1.75913 0.00000 0.00000 -0.00001 -0.00001 1.75912 A33 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A34 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A35 2.12562 0.00000 0.00000 -0.00002 -0.00002 2.12560 A36 1.70814 0.00000 0.00000 0.00007 0.00007 1.70821 A37 1.86998 0.00000 0.00000 0.00000 0.00000 1.86998 A38 1.56653 0.00000 0.00000 0.00000 0.00000 1.56653 A39 1.87617 0.00000 0.00000 0.00000 0.00000 1.87618 A40 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A41 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A42 1.86995 0.00000 0.00000 0.00003 0.00003 1.86998 A43 1.70812 0.00000 0.00000 0.00009 0.00009 1.70821 A44 1.56651 0.00000 0.00000 0.00002 0.00002 1.56653 A45 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A46 2.21088 0.00000 0.00000 -0.00002 -0.00002 2.21086 A47 2.09477 0.00000 0.00000 -0.00004 -0.00004 2.09473 A48 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A49 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A50 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A51 1.90738 -0.00001 0.00000 -0.00001 -0.00001 1.90737 A52 1.80166 0.00000 0.00000 0.00001 0.00001 1.80167 A53 1.80170 0.00000 0.00000 -0.00004 -0.00004 1.80166 D1 -2.96658 0.00000 0.00000 -0.00001 -0.00001 -2.96659 D2 0.61771 0.00000 0.00000 0.00005 0.00005 0.61776 D3 -1.13133 0.00000 0.00000 0.00001 0.00001 -1.13133 D4 -0.07863 0.00000 0.00000 0.00001 0.00001 -0.07862 D5 -2.77753 0.00000 0.00000 0.00007 0.00007 -2.77746 D6 1.75661 0.00000 0.00000 0.00003 0.00003 1.75664 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.88876 0.00000 0.00000 0.00002 0.00002 2.88878 D9 -2.88879 0.00000 0.00000 0.00001 0.00001 -2.88878 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.58471 0.00000 0.00000 -0.00006 -0.00006 -0.58477 D12 -2.76955 0.00001 0.00000 0.00004 0.00004 -2.76950 D13 1.51330 0.00000 0.00000 0.00002 0.00002 1.51332 D14 2.98949 0.00000 0.00000 -0.00001 -0.00001 2.98948 D15 0.80465 0.00000 0.00000 0.00010 0.00010 0.80475 D16 -1.19568 0.00000 0.00000 0.00007 0.00007 -1.19561 D17 1.21093 0.00000 0.00000 -0.00006 -0.00006 1.21087 D18 -0.97391 0.00000 0.00000 0.00005 0.00005 -0.97386 D19 -2.97424 0.00000 0.00000 0.00002 0.00002 -2.97422 D20 -0.95624 0.00000 0.00000 -0.00003 -0.00003 -0.95627 D21 0.98310 0.00000 0.00000 0.00000 0.00000 0.98309 D22 -3.05582 0.00000 0.00000 -0.00001 -0.00001 -3.05583 D23 1.16139 0.00000 0.00000 -0.00004 -0.00004 1.16135 D24 3.10072 0.00000 0.00000 -0.00001 -0.00001 3.10071 D25 -0.93820 0.00000 0.00000 -0.00001 -0.00001 -0.93821 D26 -3.06623 0.00000 0.00000 -0.00003 -0.00003 -3.06626 D27 -1.12689 0.00000 0.00000 0.00000 0.00000 -1.12690 D28 1.11737 0.00000 0.00000 0.00000 0.00000 1.11737 D29 2.96656 0.00000 0.00000 0.00003 0.00003 2.96658 D30 0.07859 0.00000 0.00000 0.00003 0.00003 0.07862 D31 -0.61768 0.00000 0.00000 -0.00008 -0.00008 -0.61776 D32 2.77754 0.00000 0.00000 -0.00008 -0.00008 2.77746 D33 1.13133 0.00000 0.00000 0.00000 0.00000 1.13133 D34 -1.75664 0.00000 0.00000 0.00000 0.00000 -1.75664 D35 2.76954 -0.00001 0.00000 -0.00004 -0.00004 2.76950 D36 -1.51331 0.00000 0.00000 -0.00001 -0.00001 -1.51332 D37 0.58470 0.00000 0.00000 0.00007 0.00007 0.58477 D38 -0.80461 0.00000 0.00000 -0.00015 -0.00015 -0.80476 D39 1.19573 0.00000 0.00000 -0.00012 -0.00012 1.19560 D40 -2.98945 0.00000 0.00000 -0.00004 -0.00004 -2.98948 D41 0.97394 0.00000 0.00000 -0.00008 -0.00008 0.97386 D42 2.97427 0.00000 0.00000 -0.00005 -0.00005 2.97422 D43 -1.21090 0.00000 0.00000 0.00003 0.00003 -1.21087 D44 -0.98305 0.00000 0.00000 -0.00004 -0.00004 -0.98309 D45 0.95627 0.00000 0.00000 0.00000 0.00000 0.95627 D46 3.05586 0.00000 0.00000 -0.00003 -0.00003 3.05583 D47 -3.10068 0.00000 0.00000 -0.00003 -0.00003 -3.10071 D48 -1.16135 0.00000 0.00000 0.00000 0.00000 -1.16135 D49 0.93823 0.00000 0.00000 -0.00002 -0.00002 0.93821 D50 1.12693 0.00000 0.00000 -0.00004 -0.00004 1.12690 D51 3.06626 0.00000 0.00000 0.00000 0.00000 3.06626 D52 -1.11734 0.00000 0.00000 -0.00003 -0.00003 -1.11737 D53 -0.62542 0.00000 0.00000 0.00017 0.00017 -0.62525 D54 -2.64006 0.00000 0.00000 0.00015 0.00015 -2.63991 D55 1.57485 0.00000 0.00000 0.00009 0.00009 1.57494 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 2.17849 0.00000 0.00000 -0.00008 -0.00008 2.17841 D58 -2.07474 0.00000 0.00000 -0.00005 -0.00005 -2.07478 D59 -2.17850 0.00000 0.00000 0.00009 0.00009 -2.17841 D60 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D61 2.02995 0.00000 0.00000 0.00004 0.00004 2.02999 D62 2.07473 0.00000 0.00000 0.00005 0.00005 2.07479 D63 -2.02996 0.00000 0.00000 -0.00003 -0.00003 -2.02999 D64 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D65 -0.32059 0.00000 0.00000 -0.00010 -0.00010 -0.32069 D66 0.62535 0.00000 0.00000 -0.00010 -0.00010 0.62525 D67 -1.57491 0.00000 0.00000 -0.00003 -0.00003 -1.57494 D68 2.64000 0.00000 0.00000 -0.00009 -0.00009 2.63991 D69 0.32064 0.00000 0.00000 0.00004 0.00004 0.32069 D70 1.83750 0.00000 0.00000 0.00013 0.00013 1.83764 D71 -0.09679 0.00000 0.00000 0.00010 0.00010 -0.09669 D72 -2.79993 0.00000 0.00000 0.00016 0.00016 -2.79976 D73 -1.29539 0.00000 0.00000 0.00004 0.00004 -1.29534 D74 3.05351 0.00000 0.00000 0.00001 0.00001 3.05352 D75 0.35037 0.00000 0.00000 0.00007 0.00007 0.35044 D76 0.15994 -0.00001 0.00000 -0.00016 -0.00016 0.15978 D77 -2.98940 0.00000 0.00000 -0.00008 -0.00008 -2.98948 D78 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D79 -1.82085 0.00000 0.00000 -0.00009 -0.00009 -1.82093 D80 1.79676 0.00000 0.00000 0.00006 0.00006 1.79682 D81 1.82083 0.00000 0.00000 0.00010 0.00010 1.82093 D82 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D83 -2.66557 0.00000 0.00000 0.00014 0.00014 -2.66543 D84 -1.79685 0.00000 0.00000 0.00003 0.00003 -1.79682 D85 2.66551 0.00000 0.00000 -0.00008 -0.00008 2.66543 D86 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D87 -0.64271 0.00000 0.00000 -0.00005 -0.00005 -0.64276 D88 -2.36980 0.00000 0.00000 -0.00012 -0.00012 -2.36992 D89 1.30097 0.00000 0.00000 -0.00005 -0.00005 1.30092 D90 -1.83748 0.00000 0.00000 -0.00016 -0.00016 -1.83764 D91 1.29542 0.00000 0.00000 -0.00007 -0.00007 1.29535 D92 0.09678 0.00000 0.00000 -0.00009 -0.00009 0.09669 D93 -3.05351 0.00000 0.00000 -0.00001 -0.00001 -3.05352 D94 2.79999 0.00000 0.00000 -0.00022 -0.00022 2.79976 D95 -0.35030 0.00000 0.00000 -0.00014 -0.00014 -0.35044 D96 0.64268 0.00000 0.00000 0.00008 0.00008 0.64276 D97 -1.30095 0.00000 0.00000 0.00003 0.00003 -1.30092 D98 2.36974 0.00000 0.00000 0.00019 0.00019 2.36993 D99 -0.15994 0.00001 0.00000 0.00016 0.00016 -0.15978 D100 2.98940 0.00000 0.00000 0.00008 0.00008 2.98948 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.933200D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,16) 2.2685 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,17) 2.2686 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0951 -DE/DX = 0.0 ! ! R13 R(9,11) 1.098 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5583 -DE/DX = 0.0 ! ! R15 R(10,21) 2.3478 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0951 -DE/DX = 0.0 ! ! R17 R(12,14) 1.098 -DE/DX = 0.0 ! ! R18 R(13,20) 2.3478 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4795 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4 -DE/DX = 0.0 ! ! R21 R(15,22) 1.2018 -DE/DX = 0.0 ! ! R22 R(16,17) 1.394 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0817 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4795 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0817 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4 -DE/DX = 0.0 ! ! R27 R(18,23) 1.2018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5092 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0938 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7778 -DE/DX = 0.0 ! ! A4 A(1,2,8) 118.9669 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6023 -DE/DX = 0.0 ! ! A6 A(1,2,16) 98.9865 -DE/DX = 0.0 ! ! A7 A(8,2,12) 116.6242 -DE/DX = 0.0 ! ! A8 A(8,2,16) 98.6397 -DE/DX = 0.0 ! ! A9 A(12,2,16) 94.3077 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.9674 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.6027 -DE/DX = 0.0 ! ! A12 A(4,3,17) 98.9854 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.6245 -DE/DX = 0.0 ! ! A14 A(7,3,17) 98.6395 -DE/DX = 0.0 ! ! A15 A(9,3,17) 94.3062 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5094 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7778 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0939 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5372 -DE/DX = 0.0 ! ! A20 A(3,9,11) 106.9941 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.773 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6891 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.2048 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3003 -DE/DX = 0.0 ! ! A25 A(9,10,21) 100.7905 -DE/DX = 0.0 ! ! A26 A(2,12,9) 112.7729 -DE/DX = 0.0 ! ! A27 A(2,12,13) 110.5371 -DE/DX = 0.0 ! ! A28 A(2,12,14) 106.9943 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.2047 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.3003 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6892 -DE/DX = 0.0 ! ! A32 A(12,13,20) 100.7905 -DE/DX = 0.0 ! ! A33 A(16,15,19) 107.4368 -DE/DX = 0.0 ! ! A34 A(16,15,22) 130.7725 -DE/DX = 0.0 ! ! A35 A(19,15,22) 121.7888 -DE/DX = 0.0 ! ! A36 A(2,16,15) 97.8692 -DE/DX = 0.0 ! ! A37 A(2,16,17) 107.1418 -DE/DX = 0.0 ! ! A38 A(2,16,20) 89.7554 -DE/DX = 0.0 ! ! A39 A(15,16,17) 107.4969 -DE/DX = 0.0 ! ! A40 A(15,16,20) 120.0209 -DE/DX = 0.0 ! ! A41 A(17,16,20) 126.6732 -DE/DX = 0.0 ! ! A42 A(3,17,16) 107.1403 -DE/DX = 0.0 ! ! A43 A(3,17,18) 97.868 -DE/DX = 0.0 ! ! A44 A(3,17,21) 89.7542 -DE/DX = 0.0 ! ! A45 A(16,17,18) 107.4973 -DE/DX = 0.0 ! ! A46 A(16,17,21) 126.6742 -DE/DX = 0.0 ! ! A47 A(18,17,21) 120.0213 -DE/DX = 0.0 ! ! A48 A(17,18,19) 107.4368 -DE/DX = 0.0 ! ! A49 A(17,18,23) 130.7731 -DE/DX = 0.0 ! ! A50 A(19,18,23) 121.7883 -DE/DX = 0.0 ! ! A51 A(15,19,18) 109.2846 -DE/DX = 0.0 ! ! A52 A(13,20,16) 103.2274 -DE/DX = 0.0 ! ! A53 A(10,21,17) 103.23 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.9723 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 35.3923 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -64.8207 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -4.5053 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -159.1407 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 100.6463 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0013 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.514 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.5154 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -33.5016 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -158.6835 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 86.7059 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 171.2851 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 46.1032 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -68.5074 -DE/DX = 0.0 ! ! D17 D(16,2,12,9) 69.381 -DE/DX = 0.0 ! ! D18 D(16,2,12,13) -55.8009 -DE/DX = 0.0 ! ! D19 D(16,2,12,14) -170.4115 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -54.7884 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 56.3273 -DE/DX = 0.0 ! ! D22 D(1,2,16,20) -175.0857 -DE/DX = 0.0 ! ! D23 D(8,2,16,15) 66.5425 -DE/DX = 0.0 ! ! D24 D(8,2,16,17) 177.6581 -DE/DX = 0.0 ! ! D25 D(8,2,16,20) -53.7548 -DE/DX = 0.0 ! ! D26 D(12,2,16,15) -175.6819 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) -64.5663 -DE/DX = 0.0 ! ! D28 D(12,2,16,20) 64.0208 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.9712 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) 4.503 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -35.3904 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 159.1414 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 64.8204 -DE/DX = 0.0 ! ! D34 D(17,3,4,6) -100.6479 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 158.6832 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -86.7063 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 33.5011 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -46.1005 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 68.51 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -171.2826 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 55.8026 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 170.4131 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -69.3795 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) -56.3248 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) 54.7904 -DE/DX = 0.0 ! ! D46 D(4,3,17,21) 175.0879 -DE/DX = 0.0 ! ! D47 D(7,3,17,16) -177.6558 -DE/DX = 0.0 ! ! D48 D(7,3,17,18) -66.5406 -DE/DX = 0.0 ! ! D49 D(7,3,17,21) 53.7568 -DE/DX = 0.0 ! ! D50 D(9,3,17,16) 64.5686 -DE/DX = 0.0 ! ! D51 D(9,3,17,18) 175.6838 -DE/DX = 0.0 ! ! D52 D(9,3,17,21) -64.0187 -DE/DX = 0.0 ! ! D53 D(3,9,10,21) -35.8337 -DE/DX = 0.0 ! ! D54 D(11,9,10,21) -151.264 -DE/DX = 0.0 ! ! D55 D(12,9,10,21) 90.2322 -DE/DX = 0.0 ! ! D56 D(3,9,12,2) 0.0 -DE/DX = 0.0 ! ! D57 D(3,9,12,13) 124.8183 -DE/DX = 0.0 ! ! D58 D(3,9,12,14) -118.8736 -DE/DX = 0.0 ! ! D59 D(10,9,12,2) -124.8186 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.0003 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 116.3078 -DE/DX = 0.0 ! ! D62 D(11,9,12,2) 118.8735 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -116.3082 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0002 -DE/DX = 0.0 ! ! D65 D(9,10,21,17) -18.3684 -DE/DX = 0.0 ! ! D66 D(2,12,13,20) 35.8301 -DE/DX = 0.0 ! ! D67 D(9,12,13,20) -90.2355 -DE/DX = 0.0 ! ! D68 D(14,12,13,20) 151.2607 -DE/DX = 0.0 ! ! D69 D(12,13,20,16) 18.3714 -DE/DX = 0.0 ! ! D70 D(19,15,16,2) 105.2812 -DE/DX = 0.0 ! ! D71 D(19,15,16,17) -5.5456 -DE/DX = 0.0 ! ! D72 D(19,15,16,20) -160.424 -DE/DX = 0.0 ! ! D73 D(22,15,16,2) -74.2202 -DE/DX = 0.0 ! ! D74 D(22,15,16,17) 174.953 -DE/DX = 0.0 ! ! D75 D(22,15,16,20) 20.0746 -DE/DX = 0.0 ! ! D76 D(16,15,19,18) 9.1641 -DE/DX = 0.0 ! ! D77 D(22,15,19,18) -171.2801 -DE/DX = 0.0 ! ! D78 D(2,16,17,3) -0.0013 -DE/DX = 0.0 ! ! D79 D(2,16,17,18) -104.3268 -DE/DX = 0.0 ! ! D80 D(2,16,17,21) 102.9467 -DE/DX = 0.0 ! ! D81 D(15,16,17,3) 104.3258 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) 0.0004 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) -152.7261 -DE/DX = 0.0 ! ! D84 D(20,16,17,3) -102.9519 -DE/DX = 0.0 ! ! D85 D(20,16,17,18) 152.7227 -DE/DX = 0.0 ! ! D86 D(20,16,17,21) -0.0038 -DE/DX = 0.0 ! ! D87 D(2,16,20,13) -36.8246 -DE/DX = 0.0 ! ! D88 D(15,16,20,13) -135.7797 -DE/DX = 0.0 ! ! D89 D(17,16,20,13) 74.5401 -DE/DX = 0.0 ! ! D90 D(3,17,18,19) -105.2798 -DE/DX = 0.0 ! ! D91 D(3,17,18,23) 74.2219 -DE/DX = 0.0 ! ! D92 D(16,17,18,19) 5.5449 -DE/DX = 0.0 ! ! D93 D(16,17,18,23) -174.9533 -DE/DX = 0.0 ! ! D94 D(21,17,18,19) 160.4274 -DE/DX = 0.0 ! ! D95 D(21,17,18,23) -20.0708 -DE/DX = 0.0 ! ! D96 D(3,17,21,10) 36.8229 -DE/DX = 0.0 ! ! D97 D(16,17,21,10) -74.5391 -DE/DX = 0.0 ! ! D98 D(18,17,21,10) 135.776 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) -9.1639 -DE/DX = 0.0 ! ! 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OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 14 minutes 34.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 22:27:38 2014.