Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4248. 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 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.33529 -0.65995 -0.64724 H 3.13488 -1.26294 -1.02761 C 2.33563 0.6595 -0.64701 H 3.13543 1.2622 -1.02737 C 1.09909 -1.29382 -0.03947 H 1.12006 -2.37299 -0.06912 C 0.97963 -0.7792 1.42025 C 0.97987 0.77946 1.4201 C 1.09935 1.29372 -0.03965 H 1.1205 2.37289 -0.06943 H 0.08044 -1.17006 1.88077 H 1.82036 -1.15473 1.98734 H 0.0809 1.17076 1.88069 H 1.82086 1.15486 1.98691 O -2.61759 -0.21912 -0.18943 C -0.62196 -0.98688 -1.18927 C -0.62181 0.54834 -1.18946 H -0.59834 -1.40215 -2.18694 H -0.59817 0.96336 -2.18722 C -1.93266 -1.37204 -0.53185 O -2.36276 -2.45517 -0.29395 C -1.93244 0.93389 -0.53202 O -2.36258 2.01694 -0.29413 Add virtual bond connecting atoms C16 and C5 Dist= 3.95D+00. Add virtual bond connecting atoms C17 and C9 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0713 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3194 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5164 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0713 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.5164 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0798 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.5524 calculate D2E/DX2 analytically ! ! R8 R(5,16) 2.0924 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5587 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.0832 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.0814 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.5523 calculate D2E/DX2 analytically ! ! R13 R(8,13) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(8,14) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(9,17) 2.2 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.3841 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.3843 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.5352 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0809 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.5161 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0809 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.5161 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.1894 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1894 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.2452 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.0319 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.7185 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.2456 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 114.7145 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 121.036 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.0133 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 107.5201 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 112.891 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 111.0158 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 98.4819 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 113.8776 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.3539 calculate D2E/DX2 analytically ! ! A14 A(5,7,11) 110.1219 calculate D2E/DX2 analytically ! ! A15 A(5,7,12) 108.5515 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 111.161 calculate D2E/DX2 analytically ! ! A17 A(8,7,12) 110.316 calculate D2E/DX2 analytically ! ! A18 A(11,7,12) 107.2841 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 109.3534 calculate D2E/DX2 analytically ! ! A20 A(7,8,13) 111.1655 calculate D2E/DX2 analytically ! ! A21 A(7,8,14) 110.3161 calculate D2E/DX2 analytically ! ! A22 A(9,8,13) 110.1239 calculate D2E/DX2 analytically ! ! A23 A(9,8,14) 108.544 calculate D2E/DX2 analytically ! ! A24 A(13,8,14) 107.2853 calculate D2E/DX2 analytically ! ! A25 A(3,9,8) 107.5076 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 113.0158 calculate D2E/DX2 analytically ! ! A27 A(3,9,17) 106.6657 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 111.0104 calculate D2E/DX2 analytically ! ! A29 A(8,9,17) 108.6037 calculate D2E/DX2 analytically ! ! A30 A(10,9,17) 109.8484 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 112.8095 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 98.4342 calculate D2E/DX2 analytically ! ! A33 A(5,16,18) 115.6494 calculate D2E/DX2 analytically ! ! A34 A(5,16,20) 115.8198 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 112.5864 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 104.7256 calculate D2E/DX2 analytically ! ! A37 A(18,16,20) 108.7551 calculate D2E/DX2 analytically ! ! A38 A(9,17,16) 109.8052 calculate D2E/DX2 analytically ! ! A39 A(9,17,19) 109.5876 calculate D2E/DX2 analytically ! ! A40 A(9,17,22) 111.3162 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 112.5864 calculate D2E/DX2 analytically ! ! A42 A(16,17,22) 104.7238 calculate D2E/DX2 analytically ! ! A43 A(19,17,22) 108.756 calculate D2E/DX2 analytically ! ! A44 A(15,20,16) 108.8741 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 122.0139 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 129.1014 calculate D2E/DX2 analytically ! ! A47 A(15,22,17) 108.867 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 122.0036 calculate D2E/DX2 analytically ! ! A49 A(17,22,23) 129.1188 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.015 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) -179.2737 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.2573 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) -0.0315 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -1.714 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 121.152 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) -112.4028 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 179.017 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -58.117 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) 68.3282 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,8) 58.1681 calculate D2E/DX2 analytically ! ! D12 D(1,3,9,10) -178.98 calculate D2E/DX2 analytically ! ! D13 D(1,3,9,17) -58.1667 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,8) -121.1457 calculate D2E/DX2 analytically ! ! D15 D(4,3,9,10) 1.7061 calculate D2E/DX2 analytically ! ! D16 D(4,3,9,17) 122.5194 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,8) 54.8533 calculate D2E/DX2 analytically ! ! D18 D(1,5,7,11) 177.277 calculate D2E/DX2 analytically ! ! D19 D(1,5,7,12) -65.5472 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,8) 178.9406 calculate D2E/DX2 analytically ! ! D21 D(6,5,7,11) -58.6358 calculate D2E/DX2 analytically ! ! D22 D(6,5,7,12) 58.5401 calculate D2E/DX2 analytically ! ! D23 D(16,5,7,8) -71.008 calculate D2E/DX2 analytically ! ! D24 D(16,5,7,11) 51.4156 calculate D2E/DX2 analytically ! ! D25 D(16,5,7,12) 168.5915 calculate D2E/DX2 analytically ! ! D26 D(1,5,16,17) -58.5694 calculate D2E/DX2 analytically ! ! D27 D(1,5,16,18) 61.5576 calculate D2E/DX2 analytically ! ! D28 D(1,5,16,20) -169.4985 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,17) -178.0431 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,18) -57.9161 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,20) 71.0278 calculate D2E/DX2 analytically ! ! D32 D(7,5,16,17) 64.4054 calculate D2E/DX2 analytically ! ! D33 D(7,5,16,18) -175.4676 calculate D2E/DX2 analytically ! ! D34 D(7,5,16,20) -46.5236 calculate D2E/DX2 analytically ! ! D35 D(5,7,8,9) 0.005 calculate D2E/DX2 analytically ! ! D36 D(5,7,8,13) 121.81 calculate D2E/DX2 analytically ! ! D37 D(5,7,8,14) -119.3015 calculate D2E/DX2 analytically ! ! D38 D(11,7,8,9) -121.795 calculate D2E/DX2 analytically ! ! D39 D(11,7,8,13) 0.0101 calculate D2E/DX2 analytically ! ! D40 D(11,7,8,14) 118.8985 calculate D2E/DX2 analytically ! ! D41 D(12,7,8,9) 119.3209 calculate D2E/DX2 analytically ! ! D42 D(12,7,8,13) -118.874 calculate D2E/DX2 analytically ! ! D43 D(12,7,8,14) 0.0145 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,3) -54.8696 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,10) -178.9481 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,17) 60.1848 calculate D2E/DX2 analytically ! ! D47 D(13,8,9,3) -177.2999 calculate D2E/DX2 analytically ! ! D48 D(13,8,9,10) 58.6216 calculate D2E/DX2 analytically ! ! D49 D(13,8,9,17) -62.2455 calculate D2E/DX2 analytically ! ! D50 D(14,8,9,3) 65.5261 calculate D2E/DX2 analytically ! ! D51 D(14,8,9,10) -58.5524 calculate D2E/DX2 analytically ! ! D52 D(14,8,9,17) -179.4195 calculate D2E/DX2 analytically ! ! D53 D(3,9,17,16) 55.1319 calculate D2E/DX2 analytically ! ! D54 D(3,9,17,19) -69.0239 calculate D2E/DX2 analytically ! ! D55 D(3,9,17,22) 170.6312 calculate D2E/DX2 analytically ! ! D56 D(8,9,17,16) -60.4692 calculate D2E/DX2 analytically ! ! D57 D(8,9,17,19) 175.375 calculate D2E/DX2 analytically ! ! D58 D(8,9,17,22) 55.03 calculate D2E/DX2 analytically ! ! D59 D(10,9,17,16) 177.9496 calculate D2E/DX2 analytically ! ! D60 D(10,9,17,19) 53.7938 calculate D2E/DX2 analytically ! ! D61 D(10,9,17,22) -66.5511 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,16) -0.0745 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) 178.8393 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,17) 0.0771 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) -178.8386 calculate D2E/DX2 analytically ! ! D66 D(5,16,17,9) -0.0031 calculate D2E/DX2 analytically ! ! D67 D(5,16,17,19) 122.3904 calculate D2E/DX2 analytically ! ! D68 D(5,16,17,22) -119.6151 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,9) -122.3896 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 0.0038 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,22) 117.9984 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,9) 119.6158 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) -117.9908 calculate D2E/DX2 analytically ! ! D74 D(20,16,17,22) 0.0038 calculate D2E/DX2 analytically ! ! D75 D(5,16,20,15) 107.2361 calculate D2E/DX2 analytically ! ! D76 D(5,16,20,21) -71.5771 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,15) 0.0402 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,21) -178.773 calculate D2E/DX2 analytically ! ! D79 D(18,16,20,15) -120.5326 calculate D2E/DX2 analytically ! ! D80 D(18,16,20,21) 60.6543 calculate D2E/DX2 analytically ! ! D81 D(9,17,22,15) -118.6404 calculate D2E/DX2 analytically ! ! D82 D(9,17,22,23) 60.1744 calculate D2E/DX2 analytically ! ! D83 D(16,17,22,15) -0.0466 calculate D2E/DX2 analytically ! ! D84 D(16,17,22,23) 178.7682 calculate D2E/DX2 analytically ! ! D85 D(19,17,22,15) 120.5256 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) -60.6597 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335290 -0.659952 -0.647241 2 1 0 3.134883 -1.262935 -1.027613 3 6 0 2.335634 0.659495 -0.647009 4 1 0 3.135432 1.262198 -1.027374 5 6 0 1.099090 -1.293821 -0.039472 6 1 0 1.120063 -2.372993 -0.069115 7 6 0 0.979634 -0.779199 1.420248 8 6 0 0.979868 0.779460 1.420098 9 6 0 1.099346 1.293722 -0.039654 10 1 0 1.120501 2.372885 -0.069425 11 1 0 0.080444 -1.170055 1.880765 12 1 0 1.820362 -1.154732 1.987341 13 1 0 0.080899 1.170756 1.880686 14 1 0 1.820860 1.154856 1.986912 15 8 0 -2.617591 -0.219118 -0.189431 16 6 0 -0.621959 -0.986883 -1.189272 17 6 0 -0.621805 0.548343 -1.189458 18 1 0 -0.598344 -1.402155 -2.186939 19 1 0 -0.598174 0.963364 -2.187216 20 6 0 -1.932662 -1.372044 -0.531853 21 8 0 -2.362758 -2.455168 -0.293947 22 6 0 -1.932440 0.933891 -0.532020 23 8 0 -2.362577 2.016941 -0.294130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071270 0.000000 3 C 1.319447 2.116458 0.000000 4 H 2.116457 2.525133 1.071263 0.000000 5 C 1.516365 2.263146 2.390311 3.414070 0.000000 6 H 2.178420 2.492077 3.317764 4.265511 1.079783 7 C 2.475184 3.297138 2.860442 3.847807 1.552381 8 C 2.860588 3.847955 2.474959 3.296909 2.538317 9 C 2.390306 3.414084 1.516421 2.263235 2.587543 10 H 3.317783 4.265565 2.178499 2.492236 3.666891 11 H 3.425690 4.218636 3.850036 4.868889 2.177216 12 H 2.729648 3.290839 3.239865 4.081601 2.155818 13 H 3.850219 4.869073 3.425560 4.218453 3.286010 14 H 3.239896 4.081633 2.729087 3.290219 3.259326 15 O 4.993491 5.906188 5.051314 5.999477 3.871846 16 C 3.024236 3.770438 3.428114 4.382073 2.092430 17 C 3.240122 4.173683 3.008829 3.827883 2.770833 18 H 3.395253 3.911573 3.902565 4.731221 2.739459 19 H 3.689430 4.498533 3.327432 3.921014 3.548013 20 C 4.328488 5.092906 4.728505 5.733267 3.072471 21 O 5.041753 5.673072 5.648067 6.677336 3.660311 22 C 4.557097 5.545216 4.278431 5.102596 3.794138 23 O 5.418524 6.443419 4.903098 5.597802 4.796784 6 7 8 9 10 6 H 0.000000 7 C 2.185887 0.000000 8 C 3.489322 1.558659 0.000000 9 C 3.666892 2.538237 1.552294 0.000000 10 H 4.745878 3.489212 2.185740 1.079781 0.000000 11 H 2.515929 1.083230 2.195857 3.285783 4.175809 12 H 2.490701 1.081408 2.183871 3.259371 4.142967 13 H 4.176092 2.195917 1.083235 2.177168 2.515714 14 H 4.142956 2.183881 1.081419 2.155652 2.490506 15 O 4.315520 3.980551 4.065643 4.015811 4.550408 16 C 2.492127 3.068848 3.534774 3.079882 3.946931 17 C 3.580989 3.337296 3.070595 2.200000 2.760264 18 H 2.894932 3.986212 4.501212 3.841970 4.657169 19 H 4.309289 4.305787 3.941669 2.757305 3.070119 20 C 3.245791 3.555789 4.113625 4.067142 4.853878 21 O 3.491038 4.113262 4.957209 5.109306 5.957650 22 C 4.524107 3.902077 3.509438 3.092512 3.406633 23 O 5.608114 4.682720 3.954981 3.545803 3.508422 11 12 13 14 15 11 H 0.000000 12 H 1.743246 0.000000 13 H 2.340811 2.906028 0.000000 14 H 2.906119 2.309588 1.743273 0.000000 15 O 3.531202 5.030819 3.674096 5.130704 0.000000 16 C 3.154687 4.010483 3.817598 4.543408 2.360443 17 C 3.587801 4.353929 3.210448 4.052628 2.360553 18 H 4.130477 4.830732 4.860742 5.460026 3.076845 19 H 4.643325 5.269020 4.129404 4.828223 3.076923 20 C 3.148670 4.525346 4.042351 5.178642 1.384059 21 O 3.514274 4.939018 4.883422 5.978064 2.252950 22 C 3.781511 4.979262 3.151316 4.525606 1.384279 23 O 4.566779 5.723775 3.378821 4.842261 2.252988 16 17 18 19 20 16 C 0.000000 17 C 1.535226 0.000000 18 H 1.080901 2.190881 0.000000 19 H 2.190872 1.080889 2.365519 0.000000 20 C 1.516078 2.416335 2.126175 3.158356 0.000000 21 O 2.447008 3.585239 2.793817 4.287725 1.189428 22 C 2.416343 1.516125 3.158430 2.126219 2.305935 23 O 3.585246 2.447178 4.287827 2.794086 3.424406 21 22 23 21 O 0.000000 22 C 3.424554 0.000000 23 O 4.472109 1.189372 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.436909 -0.843823 -0.804114 2 1 0 3.103348 -1.539092 -1.273242 3 6 0 2.584649 0.466804 -0.841120 4 1 0 3.385955 0.969172 -1.344251 5 6 0 1.234393 -1.324345 -0.015179 6 1 0 1.130368 -2.399103 -0.016986 7 6 0 1.377590 -0.781312 1.432059 8 6 0 1.551887 0.766943 1.387948 9 6 0 1.523624 1.245942 -0.088324 10 1 0 1.660827 2.315128 -0.151115 11 1 0 0.513310 -1.060863 2.022193 12 1 0 2.241835 -1.243570 1.889049 13 1 0 0.775194 1.264312 1.956077 14 1 0 2.500225 1.050582 1.823461 15 8 0 -2.323442 0.166968 0.314957 16 6 0 -0.584834 -0.836660 -0.926682 17 6 0 -0.413238 0.688327 -0.970157 18 1 0 -0.746899 -1.264281 -1.906081 19 1 0 -0.482563 1.085468 -1.973050 20 6 0 -1.825965 -1.060979 -0.085392 21 8 0 -2.337001 -2.084680 0.239597 22 6 0 -1.568218 1.229578 -0.150581 23 8 0 -1.837355 2.357636 0.113345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2409942 0.7172457 0.5726617 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.6251020460 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.552927201 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0035 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 7.57D-02 5.02D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.72D-03 1.71D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-06 2.61D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-08 1.54D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-10 1.37D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 6.32D-13 9.21D-08. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.28D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52621 -20.47018 -20.46601 -11.35069 -11.34665 Alpha occ. eigenvalues -- -11.25108 -11.24902 -11.23531 -11.23480 -11.20700 Alpha occ. eigenvalues -- -11.20535 -11.19927 -11.19782 -1.50524 -1.43739 Alpha occ. eigenvalues -- -1.38601 -1.16670 -1.08556 -1.04420 -1.01887 Alpha occ. eigenvalues -- -0.93869 -0.86018 -0.84579 -0.83791 -0.76344 Alpha occ. eigenvalues -- -0.72309 -0.70702 -0.69128 -0.67563 -0.65252 Alpha occ. eigenvalues -- -0.64955 -0.60717 -0.60245 -0.59786 -0.57978 Alpha occ. eigenvalues -- -0.57134 -0.56862 -0.55248 -0.52938 -0.50661 Alpha occ. eigenvalues -- -0.47797 -0.47147 -0.45676 -0.44833 -0.43361 Alpha occ. eigenvalues -- -0.37314 -0.35422 Alpha virt. eigenvalues -- 0.08451 0.09396 0.18027 0.20977 0.25059 Alpha virt. eigenvalues -- 0.26028 0.27531 0.28405 0.29716 0.31331 Alpha virt. eigenvalues -- 0.32759 0.33232 0.34619 0.36159 0.36836 Alpha virt. eigenvalues -- 0.37411 0.38159 0.38725 0.39571 0.42074 Alpha virt. eigenvalues -- 0.44989 0.47475 0.52877 0.55254 0.58929 Alpha virt. eigenvalues -- 0.61519 0.64355 0.67791 0.81038 0.87480 Alpha virt. eigenvalues -- 0.89920 0.92166 0.94235 0.95253 0.98098 Alpha virt. eigenvalues -- 0.98379 0.99207 0.99883 1.01669 1.02992 Alpha virt. eigenvalues -- 1.03548 1.04317 1.07819 1.08391 1.10841 Alpha virt. eigenvalues -- 1.11417 1.14481 1.14891 1.17379 1.21671 Alpha virt. eigenvalues -- 1.23177 1.24356 1.26540 1.28348 1.29561 Alpha virt. eigenvalues -- 1.31336 1.32483 1.35008 1.35791 1.37251 Alpha virt. eigenvalues -- 1.37875 1.39066 1.41207 1.48975 1.50441 Alpha virt. eigenvalues -- 1.51715 1.56114 1.64086 1.71476 1.74617 Alpha virt. eigenvalues -- 1.81572 1.83200 1.88354 1.89782 1.90304 Alpha virt. eigenvalues -- 1.95466 1.98080 2.00529 2.02848 2.10624 Alpha virt. eigenvalues -- 2.15161 2.18505 2.25065 2.36912 2.50765 Alpha virt. eigenvalues -- 2.70333 3.13058 3.53053 3.62897 3.87299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.354375 0.400523 0.454857 -0.034630 0.341822 -0.040878 2 H 0.400523 0.404697 -0.035531 -0.000913 -0.023583 -0.002413 3 C 0.454857 -0.035531 5.364708 0.398601 -0.118250 0.004112 4 H -0.034630 -0.000913 0.398601 0.405453 0.002180 -0.000029 5 C 0.341822 -0.023583 -0.118250 0.002180 5.318819 0.389829 6 H -0.040878 -0.002413 0.004112 -0.000029 0.389829 0.460066 7 C -0.122081 0.001749 0.005067 -0.000048 0.263506 -0.039486 8 C 0.004304 -0.000037 -0.122163 0.001690 -0.067476 0.003167 9 C -0.115964 0.002129 0.331001 -0.023729 -0.052934 0.000355 10 H 0.003938 -0.000033 -0.042178 -0.002024 0.000192 -0.000001 11 H 0.004371 -0.000020 -0.000065 0.000002 -0.038728 -0.001132 12 H -0.001225 0.000005 0.000983 -0.000003 -0.043762 -0.001299 13 H -0.000060 0.000002 0.004475 -0.000022 0.002482 -0.000048 14 H 0.001232 -0.000006 -0.002065 0.000041 0.003127 -0.000039 15 O -0.000003 0.000000 -0.000003 0.000000 0.000268 0.000000 16 C -0.017837 0.000675 -0.003161 -0.000029 0.244835 -0.022957 17 C -0.008184 -0.000035 -0.021078 0.000666 -0.036145 0.001022 18 H -0.000527 -0.000002 -0.000031 0.000002 -0.002548 -0.000080 19 H 0.000026 0.000003 -0.000701 -0.000015 0.001410 -0.000019 20 C 0.000164 -0.000001 0.000011 0.000000 -0.008200 0.000300 21 O 0.000002 0.000000 0.000000 0.000000 -0.000337 0.000291 22 C 0.000039 0.000001 0.000149 -0.000001 0.002408 -0.000031 23 O 0.000000 0.000000 0.000006 0.000000 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.122081 0.004304 -0.115964 0.003938 0.004371 -0.001225 2 H 0.001749 -0.000037 0.002129 -0.000033 -0.000020 0.000005 3 C 0.005067 -0.122163 0.331001 -0.042178 -0.000065 0.000983 4 H -0.000048 0.001690 -0.023729 -0.002024 0.000002 -0.000003 5 C 0.263506 -0.067476 -0.052934 0.000192 -0.038728 -0.043762 6 H -0.039486 0.003167 0.000355 -0.000001 -0.001132 -0.001299 7 C 5.500772 0.211184 -0.065731 0.003022 0.384392 0.386799 8 C 0.211184 5.502821 0.265872 -0.039728 -0.035829 -0.041385 9 C -0.065731 0.265872 5.312622 0.390465 0.002402 0.003000 10 H 0.003022 -0.039728 0.390465 0.452532 -0.000039 -0.000050 11 H 0.384392 -0.035829 0.002402 -0.000039 0.462254 -0.022396 12 H 0.386799 -0.041385 0.003000 -0.000050 -0.022396 0.474595 13 H -0.035548 0.384589 -0.038735 -0.001430 -0.002538 0.001757 14 H -0.041846 0.384690 -0.045666 -0.000529 0.001818 -0.004177 15 O 0.000028 -0.000007 0.000226 0.000001 0.000011 0.000000 16 C -0.016160 -0.001582 -0.013591 0.000163 -0.001372 0.001144 17 C -0.004432 -0.017753 0.250562 -0.009379 0.000622 -0.000031 18 H 0.000039 -0.000008 0.000608 -0.000005 0.000024 -0.000001 19 H -0.000004 0.000001 -0.004085 0.000201 -0.000001 0.000001 20 C -0.000460 0.000124 0.000937 -0.000004 0.000798 -0.000016 21 O -0.000077 0.000002 -0.000001 0.000000 0.000135 -0.000001 22 C 0.000315 -0.000977 -0.008407 0.000239 -0.000052 0.000002 23 O 0.000004 -0.000157 -0.000316 0.000196 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.000060 0.001232 -0.000003 -0.017837 -0.008184 -0.000527 2 H 0.000002 -0.000006 0.000000 0.000675 -0.000035 -0.000002 3 C 0.004475 -0.002065 -0.000003 -0.003161 -0.021078 -0.000031 4 H -0.000022 0.000041 0.000000 -0.000029 0.000666 0.000002 5 C 0.002482 0.003127 0.000268 0.244835 -0.036145 -0.002548 6 H -0.000048 -0.000039 0.000000 -0.022957 0.001022 -0.000080 7 C -0.035548 -0.041846 0.000028 -0.016160 -0.004432 0.000039 8 C 0.384589 0.384690 -0.000007 -0.001582 -0.017753 -0.000008 9 C -0.038735 -0.045666 0.000226 -0.013591 0.250562 0.000608 10 H -0.001430 -0.000529 0.000001 0.000163 -0.009379 -0.000005 11 H -0.002538 0.001818 0.000011 -0.001372 0.000622 0.000024 12 H 0.001757 -0.004177 0.000000 0.001144 -0.000031 -0.000001 13 H 0.461464 -0.023575 -0.000046 0.000348 -0.001647 -0.000001 14 H -0.023575 0.485376 0.000000 -0.000050 0.001173 0.000000 15 O -0.000046 0.000000 8.639941 -0.096526 -0.096926 0.001925 16 C 0.000348 -0.000050 -0.096526 5.848862 0.143767 0.381174 17 C -0.001647 0.001173 -0.096926 0.143767 5.792170 -0.039524 18 H -0.000001 0.000000 0.001925 0.381174 -0.039524 0.432089 19 H 0.000020 -0.000001 0.001934 -0.042270 0.378349 -0.001275 20 C -0.000038 0.000002 0.179755 0.124755 -0.063146 -0.044763 21 O 0.000000 0.000000 -0.046707 -0.077305 0.002309 0.000326 22 C 0.001062 -0.000013 0.173688 -0.068440 0.130470 0.004371 23 O 0.000388 -0.000002 -0.046687 0.002305 -0.076563 -0.000012 19 20 21 22 23 1 C 0.000026 0.000164 0.000002 0.000039 0.000000 2 H 0.000003 -0.000001 0.000000 0.000001 0.000000 3 C -0.000701 0.000011 0.000000 0.000149 0.000006 4 H -0.000015 0.000000 0.000000 -0.000001 0.000000 5 C 0.001410 -0.008200 -0.000337 0.002408 -0.000004 6 H -0.000019 0.000300 0.000291 -0.000031 0.000000 7 C -0.000004 -0.000460 -0.000077 0.000315 0.000004 8 C 0.000001 0.000124 0.000002 -0.000977 -0.000157 9 C -0.004085 0.000937 -0.000001 -0.008407 -0.000316 10 H 0.000201 -0.000004 0.000000 0.000239 0.000196 11 H -0.000001 0.000798 0.000135 -0.000052 -0.000002 12 H 0.000001 -0.000016 -0.000001 0.000002 0.000000 13 H 0.000020 -0.000038 0.000000 0.001062 0.000388 14 H -0.000001 0.000002 0.000000 -0.000013 -0.000002 15 O 0.001934 0.179755 -0.046707 0.173688 -0.046687 16 C -0.042270 0.124755 -0.077305 -0.068440 0.002305 17 C 0.378349 -0.063146 0.002309 0.130470 -0.076563 18 H -0.001275 -0.044763 0.000326 0.004371 -0.000012 19 H 0.443167 0.004462 -0.000012 -0.044129 0.000218 20 C 0.004462 4.458286 0.562484 -0.080901 -0.001174 21 O -0.000012 0.562484 8.125672 -0.001225 -0.000002 22 C -0.044129 -0.080901 -0.001225 4.470065 0.561805 23 O 0.000218 -0.001174 -0.000002 0.561805 8.130742 Mulliken charges: 1 1 C -0.224263 2 H 0.252793 3 C -0.218743 4 H 0.252808 5 C -0.178911 6 H 0.249271 7 C -0.431002 8 C -0.431342 9 C -0.191021 10 H 0.244451 11 H 0.245348 12 H 0.246061 13 H 0.247103 14 H 0.240510 15 O -0.710873 16 C -0.386749 17 C -0.326267 18 H 0.268220 19 H 0.262719 20 C 0.866624 21 O -0.565554 22 C 0.859562 23 O -0.570745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028529 3 C 0.034065 5 C 0.070359 7 C 0.060406 8 C 0.056271 9 C 0.053430 15 O -0.710873 16 C -0.118529 17 C -0.063548 20 C 0.866624 21 O -0.565554 22 C 0.859562 23 O -0.570745 APT charges: 1 1 C -0.832474 2 H 0.815430 3 C -0.831889 4 H 0.831904 5 C -0.507459 6 H 0.553427 7 C -0.920294 8 C -0.984125 9 C -0.517152 10 H 0.621042 11 H 0.371935 12 H 0.636470 13 H 0.385144 14 H 0.630589 15 O -0.519074 16 C -0.557885 17 C -0.575475 18 H 0.594043 19 H 0.574298 20 C -0.198145 21 O 0.306918 22 C -0.108964 23 O 0.231737 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017044 3 C 0.000015 5 C 0.045968 7 C 0.088111 8 C 0.031608 9 C 0.103890 15 O -0.519074 16 C 0.036158 17 C -0.001177 20 C -0.198145 21 O 0.306918 22 C -0.108964 23 O 0.231737 Electronic spatial extent (au): = 2114.6770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8164 Y= -0.5915 Z= -1.9213 Tot= 7.1067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6722 YY= -86.6243 ZZ= -71.3171 XY= 0.1226 XZ= 5.5389 YZ= 0.3229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4676 YY= -6.4198 ZZ= 8.8874 XY= 0.1226 XZ= 5.5389 YZ= 0.3229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.4483 YYY= -6.7373 ZZZ= 3.1159 XYY= 36.1198 XXY= 6.3558 XXZ= -17.4761 XZZ= -8.0426 YZZ= 0.3815 YYZ= -5.2480 XYZ= -0.8865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1573.9477 YYYY= -858.3649 ZZZZ= -394.2845 XXXY= -12.2243 XXXZ= -3.3429 YYYX= 5.2263 YYYZ= 2.1489 ZZZX= 5.6681 ZZZY= -0.9349 XXYY= -434.7643 XXZZ= -303.4932 YYZZ= -186.6529 XXYZ= 3.6745 YYXZ= 6.1681 ZZXY= -0.1825 N-N= 7.896251020460D+02 E-N=-2.995653681353D+03 KE= 6.034169141831D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.872 5.228 107.400 0.260 0.666 69.618 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 -0.028161724 -0.010817688 -0.003116980 2 1 -0.002578300 -0.001554410 -0.002094928 3 6 -0.026537643 0.011385146 0.001422575 4 1 -0.001759977 0.001234316 -0.002024045 5 6 -0.019303062 -0.032540892 -0.026366226 6 1 0.001498632 0.002031448 0.000492617 7 6 -0.023339188 0.005672083 -0.011526691 8 6 -0.019248631 -0.003242637 -0.009320803 9 6 -0.015738993 -0.011953554 -0.023940090 10 1 -0.010833319 -0.002612293 -0.007772895 11 1 -0.000068747 0.001457601 0.000028141 12 1 0.001930407 -0.002471209 -0.004446826 13 1 -0.000037934 -0.001027168 -0.000778596 14 1 0.002074567 0.002032985 -0.002810128 15 8 0.000207238 -0.001536929 0.000703085 16 6 0.054489804 0.040341963 0.037384397 17 6 0.032441905 0.001071352 0.024334523 18 1 0.016525978 -0.007560803 0.007071922 19 1 0.012239481 0.007417195 0.006283733 20 6 0.017666700 -0.002925244 0.012458060 21 8 -0.003933786 -0.001582485 -0.002033969 22 6 0.017156052 0.005254424 0.006145510 23 8 -0.004689460 0.001926800 -0.000092384 ------------------------------------------------------------------- Cartesian Forces: Max 0.054489804 RMS 0.014957823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086421680 RMS 0.011415511 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 --- -0.02657 -0.00563 0.00072 0.00291 0.00660 Eigenvalues --- 0.01188 0.01490 0.01617 0.01721 0.02111 Eigenvalues --- 0.02537 0.02893 0.03409 0.03496 0.03733 Eigenvalues --- 0.04028 0.04264 0.04483 0.04598 0.04757 Eigenvalues --- 0.04820 0.04971 0.05407 0.05602 0.06838 Eigenvalues --- 0.07003 0.07730 0.08186 0.08299 0.09183 Eigenvalues --- 0.10044 0.11799 0.12513 0.12693 0.13530 Eigenvalues --- 0.16975 0.17108 0.18054 0.20050 0.21818 Eigenvalues --- 0.22660 0.23546 0.24869 0.25519 0.25824 Eigenvalues --- 0.26363 0.29108 0.32852 0.36878 0.37216 Eigenvalues --- 0.37684 0.37927 0.38133 0.38159 0.38330 Eigenvalues --- 0.38387 0.38469 0.40204 0.40297 0.40523 Eigenvalues --- 0.62818 1.03347 1.04594 Eigenvectors required to have negative eigenvalues: R16 R8 D14 R19 D7 1 -0.74007 -0.56459 0.08895 0.08739 -0.08674 D6 R5 A11 R3 D11 1 -0.08285 0.07294 0.07135 0.06598 0.06507 RFO step: Lambda0=8.382605229D-02 Lambda=-7.73304101D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.03839762 RMS(Int)= 0.00311638 Iteration 2 RMS(Cart)= 0.00500039 RMS(Int)= 0.00051885 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00051883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02441 -0.00031 0.00000 0.00021 0.00021 2.02462 R2 2.49339 0.01691 0.00000 0.01496 0.01538 2.50877 R3 2.86551 -0.02306 0.00000 -0.04166 -0.04175 2.82377 R4 2.02439 0.00010 0.00000 0.00065 0.00065 2.02504 R5 2.86562 -0.01905 0.00000 -0.05344 -0.05299 2.81263 R6 2.04049 -0.00201 0.00000 -0.00109 -0.00109 2.03940 R7 2.93358 -0.01114 0.00000 -0.01031 -0.01065 2.92292 R8 3.95412 -0.08371 0.00000 -0.03400 -0.03407 3.92005 R9 2.94544 0.00518 0.00000 0.00263 0.00287 2.94831 R10 2.04701 -0.00046 0.00000 -0.00083 -0.00083 2.04617 R11 2.04356 0.00003 0.00000 0.00031 0.00031 2.04387 R12 2.93341 -0.00730 0.00000 -0.01890 -0.01839 2.91502 R13 2.04702 -0.00067 0.00000 -0.00155 -0.00155 2.04547 R14 2.04359 0.00085 0.00000 0.00200 0.00200 2.04559 R15 2.04049 -0.00261 0.00000 -0.00399 -0.00399 2.03650 R16 4.15740 -0.08642 0.00000 0.23904 0.23879 4.39619 R17 2.61549 -0.00011 0.00000 -0.00164 -0.00174 2.61375 R18 2.61591 0.00024 0.00000 0.01017 0.01029 2.62620 R19 2.90116 -0.01141 0.00000 -0.05091 -0.05157 2.84958 R20 2.04261 -0.00326 0.00000 -0.00361 -0.00361 2.03900 R21 2.86497 -0.00515 0.00000 -0.00585 -0.00605 2.85892 R22 2.04258 -0.00268 0.00000 -0.00510 -0.00510 2.03749 R23 2.86506 -0.00728 0.00000 -0.01941 -0.01922 2.84584 R24 2.24769 0.00246 0.00000 0.00140 0.00140 2.24910 R25 2.24759 0.00343 0.00000 0.00125 0.00125 2.24884 A1 2.16849 0.00220 0.00000 -0.01250 -0.01236 2.15613 A2 2.11241 -0.00199 0.00000 -0.00179 -0.00165 2.11076 A3 2.00222 -0.00023 0.00000 0.01451 0.01407 2.01629 A4 2.16850 -0.00011 0.00000 -0.01083 -0.01093 2.15757 A5 2.00215 0.00298 0.00000 0.01540 0.01545 2.01759 A6 2.11248 -0.00287 0.00000 -0.00437 -0.00447 2.10801 A7 1.97245 0.00046 0.00000 0.00841 0.00841 1.98086 A8 1.87658 0.01634 0.00000 0.03062 0.02920 1.90578 A9 1.97032 -0.01422 0.00000 -0.01863 -0.01794 1.95238 A10 1.93759 0.00165 0.00000 0.00407 0.00403 1.94163 A11 1.71883 0.01103 0.00000 -0.00735 -0.00774 1.71109 A12 1.98754 -0.01675 0.00000 -0.02086 -0.02025 1.96729 A13 1.90859 0.00031 0.00000 0.01256 0.01176 1.92035 A14 1.92199 0.00268 0.00000 0.00124 0.00151 1.92350 A15 1.89458 -0.00528 0.00000 -0.00955 -0.00936 1.88522 A16 1.94013 -0.00023 0.00000 -0.00012 0.00025 1.94037 A17 1.92538 0.00143 0.00000 -0.00585 -0.00578 1.91959 A18 1.87246 0.00097 0.00000 0.00115 0.00102 1.87348 A19 1.90858 0.00236 0.00000 0.00916 0.00927 1.91785 A20 1.94020 0.00071 0.00000 0.00033 0.00041 1.94061 A21 1.92538 -0.00087 0.00000 -0.00443 -0.00459 1.92079 A22 1.92202 -0.00104 0.00000 0.00168 0.00153 1.92356 A23 1.89445 -0.00248 0.00000 -0.00885 -0.00879 1.88566 A24 1.87248 0.00119 0.00000 0.00164 0.00166 1.87414 A25 1.87636 0.01087 0.00000 0.04277 0.04033 1.91670 A26 1.97250 0.00334 0.00000 0.02984 0.02820 2.00070 A27 1.86167 -0.00808 0.00000 -0.05097 -0.05026 1.81141 A28 1.93750 0.00509 0.00000 0.02705 0.02540 1.96290 A29 1.89549 -0.01130 0.00000 -0.05095 -0.05028 1.84521 A30 1.91722 -0.00089 0.00000 -0.00332 -0.00276 1.91445 A31 1.96890 -0.00065 0.00000 -0.00646 -0.00658 1.96232 A32 1.71800 0.01559 0.00000 0.04243 0.04262 1.76063 A33 2.01846 -0.00945 0.00000 -0.03832 -0.03893 1.97954 A34 2.02144 -0.01209 0.00000 -0.04693 -0.04731 1.97413 A35 1.96500 -0.00141 0.00000 0.01566 0.01593 1.98094 A36 1.82781 -0.00182 0.00000 0.00463 0.00534 1.83315 A37 1.89813 0.01000 0.00000 0.02911 0.02754 1.92567 A38 1.91646 -0.00039 0.00000 -0.03528 -0.03592 1.88055 A39 1.91267 -0.00325 0.00000 -0.02317 -0.02244 1.89022 A40 1.94284 -0.01042 0.00000 -0.01252 -0.01210 1.93074 A41 1.96500 0.00190 0.00000 0.02807 0.02709 1.99210 A42 1.82777 0.00678 0.00000 0.01525 0.01482 1.84260 A43 1.89815 0.00554 0.00000 0.02997 0.02900 1.92715 A44 1.90021 0.00028 0.00000 -0.00469 -0.00508 1.89513 A45 2.12954 -0.00205 0.00000 0.00203 0.00222 2.13176 A46 2.25324 0.00183 0.00000 0.00265 0.00285 2.25609 A47 1.90009 -0.00459 0.00000 -0.00873 -0.00853 1.89155 A48 2.12936 -0.00111 0.00000 -0.00490 -0.00500 2.12436 A49 2.25355 0.00569 0.00000 0.01358 0.01349 2.26704 D1 0.00026 -0.00106 0.00000 0.00767 0.00764 0.00791 D2 -3.12892 -0.00111 0.00000 -0.01076 -0.01066 -3.13958 D3 3.12863 -0.00237 0.00000 0.02639 0.02598 -3.12858 D4 -0.00055 -0.00243 0.00000 0.00796 0.00767 0.00712 D5 -0.02991 -0.00190 0.00000 0.03204 0.03196 0.00205 D6 2.11450 0.01209 0.00000 0.06438 0.06451 2.17901 D7 -1.96180 -0.00721 0.00000 0.04748 0.04750 -1.91430 D8 3.12444 -0.00066 0.00000 0.01407 0.01424 3.13867 D9 -1.01433 0.01333 0.00000 0.04642 0.04679 -0.96755 D10 1.19255 -0.00598 0.00000 0.02952 0.02977 1.22232 D11 1.01522 -0.01199 0.00000 -0.05525 -0.05620 0.95903 D12 -3.12379 0.00433 0.00000 0.02872 0.02914 -3.09465 D13 -1.01520 -0.00020 0.00000 0.00825 0.00821 -1.00699 D14 -2.11439 -0.01206 0.00000 -0.07298 -0.07388 -2.18828 D15 0.02978 0.00426 0.00000 0.01099 0.01145 0.04123 D16 2.13837 -0.00027 0.00000 -0.00947 -0.00948 2.12889 D17 0.95737 -0.01208 0.00000 -0.04446 -0.04488 0.91249 D18 3.09407 -0.01042 0.00000 -0.03556 -0.03574 3.05833 D19 -1.14401 -0.01082 0.00000 -0.03906 -0.03912 -1.18313 D20 3.12310 0.00062 0.00000 -0.01060 -0.01090 3.11220 D21 -1.02339 0.00229 0.00000 -0.00170 -0.00177 -1.02515 D22 1.02172 0.00189 0.00000 -0.00520 -0.00514 1.01657 D23 -1.23932 0.00568 0.00000 -0.02908 -0.02939 -1.26872 D24 0.89737 0.00735 0.00000 -0.02018 -0.02025 0.87712 D25 2.94248 0.00695 0.00000 -0.02368 -0.02363 2.91885 D26 -1.02223 0.00092 0.00000 -0.00560 -0.00528 -1.02751 D27 1.07438 0.00497 0.00000 0.02311 0.02245 1.09683 D28 -2.95831 -0.00176 0.00000 -0.01924 -0.01808 -2.97638 D29 -3.10744 -0.00007 0.00000 -0.00354 -0.00352 -3.11096 D30 -1.01083 0.00398 0.00000 0.02517 0.02421 -0.98662 D31 1.23967 -0.00275 0.00000 -0.01718 -0.01632 1.22335 D32 1.12409 -0.00167 0.00000 0.00429 0.00397 1.12805 D33 -3.06249 0.00238 0.00000 0.03300 0.03170 -3.03079 D34 -0.81199 -0.00436 0.00000 -0.00935 -0.00883 -0.82082 D35 0.00009 0.00280 0.00000 -0.00827 -0.00807 -0.00798 D36 2.12599 0.00354 0.00000 0.00022 0.00044 2.12642 D37 -2.08220 0.00491 0.00000 -0.00039 -0.00019 -2.08240 D38 -2.12572 -0.00063 0.00000 -0.01820 -0.01815 -2.14388 D39 0.00018 0.00011 0.00000 -0.00971 -0.00965 -0.00947 D40 2.07517 0.00148 0.00000 -0.01031 -0.01027 2.06490 D41 2.08254 -0.00263 0.00000 -0.01577 -0.01585 2.06669 D42 -2.07474 -0.00188 0.00000 -0.00728 -0.00734 -2.08209 D43 0.00025 -0.00051 0.00000 -0.00788 -0.00797 -0.00772 D44 -0.95766 0.01074 0.00000 0.05404 0.05496 -0.90270 D45 -3.12323 -0.00405 0.00000 -0.02950 -0.02980 3.13015 D46 1.05042 0.00121 0.00000 -0.00916 -0.00912 1.04130 D47 -3.09447 0.00897 0.00000 0.04652 0.04727 -3.04719 D48 1.02314 -0.00582 0.00000 -0.03702 -0.03748 0.98566 D49 -1.08639 -0.00055 0.00000 -0.01668 -0.01680 -1.10319 D50 1.14365 0.00958 0.00000 0.04876 0.04953 1.19318 D51 -1.02193 -0.00521 0.00000 -0.03478 -0.03522 -1.05716 D52 -3.13146 0.00005 0.00000 -0.01444 -0.01454 3.13718 D53 0.96223 -0.00008 0.00000 -0.00557 -0.00501 0.95722 D54 -1.20469 -0.00002 0.00000 -0.00143 -0.00099 -1.20569 D55 2.97808 0.00188 0.00000 -0.01557 -0.01481 2.96326 D56 -1.05539 -0.00300 0.00000 -0.00392 -0.00461 -1.06000 D57 3.06087 -0.00293 0.00000 0.00022 -0.00060 3.06028 D58 0.96046 -0.00103 0.00000 -0.01392 -0.01442 0.94604 D59 3.10581 -0.00158 0.00000 -0.00299 -0.00306 3.10275 D60 0.93888 -0.00151 0.00000 0.00115 0.00096 0.93983 D61 -1.16154 0.00039 0.00000 -0.01299 -0.01287 -1.17440 D62 -0.00130 0.00044 0.00000 0.00344 0.00324 0.00194 D63 3.12133 0.00331 0.00000 0.00319 0.00273 3.12406 D64 0.00135 0.00068 0.00000 -0.00753 -0.00716 -0.00581 D65 -3.12132 0.00100 0.00000 -0.00549 -0.00514 -3.12646 D66 -0.00005 0.00065 0.00000 0.00285 0.00293 0.00288 D67 2.13611 -0.00250 0.00000 -0.03297 -0.03337 2.10274 D68 -2.08768 0.00929 0.00000 0.02689 0.02694 -2.06074 D69 -2.13610 0.00316 0.00000 0.01586 0.01562 -2.12048 D70 0.00007 0.00002 0.00000 -0.01996 -0.02068 -0.02061 D71 2.05946 0.01180 0.00000 0.03990 0.03963 2.09909 D72 2.08769 -0.00699 0.00000 -0.03005 -0.02990 2.05779 D73 -2.05933 -0.01014 0.00000 -0.06587 -0.06620 -2.12553 D74 0.00007 0.00165 0.00000 -0.00601 -0.00589 -0.00583 D75 1.87162 0.01100 0.00000 0.03524 0.03500 1.90662 D76 -1.24926 0.00792 0.00000 0.03554 0.03558 -1.21368 D77 0.00070 -0.00133 0.00000 0.00199 0.00198 0.00268 D78 -3.12018 -0.00441 0.00000 0.00228 0.00256 -3.11762 D79 -2.10369 -0.00373 0.00000 -0.03362 -0.03464 -2.13833 D80 1.05862 -0.00681 0.00000 -0.03333 -0.03406 1.02455 D81 -2.07066 0.00034 0.00000 0.04767 0.04811 -2.02255 D82 1.05024 -0.00012 0.00000 0.04514 0.04557 1.09581 D83 -0.00081 -0.00147 0.00000 0.00826 0.00799 0.00717 D84 3.12009 -0.00193 0.00000 0.00573 0.00545 3.12554 D85 2.10357 0.00729 0.00000 0.06466 0.06486 2.16842 D86 -1.05871 0.00683 0.00000 0.06214 0.06231 -0.99640 Item Value Threshold Converged? Maximum Force 0.086422 0.000450 NO RMS Force 0.011416 0.000300 NO Maximum Displacement 0.173490 0.001800 NO RMS Displacement 0.039453 0.001200 NO Predicted change in Energy= 2.035257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303812 -0.662587 -0.661770 2 1 0 3.077834 -1.267774 -1.088963 3 6 0 2.337932 0.664386 -0.640330 4 1 0 3.138509 1.244085 -1.054294 5 6 0 1.092349 -1.285537 -0.047655 6 1 0 1.097164 -2.364072 -0.085336 7 6 0 0.939447 -0.776094 1.404759 8 6 0 0.978775 0.783368 1.430932 9 6 0 1.169453 1.327477 0.000171 10 1 0 1.191224 2.404463 -0.031351 11 1 0 0.020891 -1.151508 1.838062 12 1 0 1.757969 -1.176333 1.987534 13 1 0 0.076219 1.190197 1.868546 14 1 0 1.811730 1.123605 2.032752 15 8 0 -2.590865 -0.240987 -0.154408 16 6 0 -0.606917 -0.962859 -1.192865 17 6 0 -0.649917 0.544222 -1.219820 18 1 0 -0.554192 -1.409378 -2.173711 19 1 0 -0.602017 0.969059 -2.209627 20 6 0 -1.882177 -1.379329 -0.493540 21 8 0 -2.270951 -2.471242 -0.223199 22 6 0 -1.942681 0.923898 -0.547135 23 8 0 -2.399597 1.999801 -0.323870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071380 0.000000 3 C 1.327585 2.117067 0.000000 4 H 2.118063 2.512831 1.071606 0.000000 5 C 1.494272 2.242051 2.388502 3.405743 0.000000 6 H 2.164100 2.476326 3.319500 4.257319 1.079203 7 C 2.478895 3.321611 2.865857 3.868325 1.546744 8 C 2.868085 3.868217 2.480240 3.324614 2.545484 9 C 2.384385 3.400509 1.488379 2.235180 2.614589 10 H 3.322962 4.261827 2.171097 2.486928 3.691361 11 H 3.420517 4.233899 3.848191 4.880997 2.172996 12 H 2.753306 3.348917 3.260410 4.125171 2.144055 13 H 3.846749 4.878338 3.418521 4.233618 3.291445 14 H 3.270027 4.131201 2.762813 3.362248 3.263367 15 O 4.938930 5.836252 5.034765 5.986732 3.829954 16 C 2.973982 3.698805 3.409598 4.349485 2.074399 17 C 3.239186 4.146876 3.045897 3.856083 2.785225 18 H 3.318411 3.793197 3.875066 4.682948 2.691942 19 H 3.674503 4.449788 3.346463 3.924533 3.553618 20 C 4.250239 4.996868 4.691230 5.692454 3.009222 21 O 4.938830 5.550441 5.589988 6.614880 3.570504 22 C 4.534620 5.504778 4.289484 5.116465 3.787148 23 O 5.415214 6.423758 4.932307 5.636953 4.802439 6 7 8 9 10 6 H 0.000000 7 C 2.183330 0.000000 8 C 3.495635 1.560178 0.000000 9 C 3.693246 2.539839 1.542560 0.000000 10 H 4.769768 3.498821 2.193480 1.077667 0.000000 11 H 2.515579 1.082789 2.197052 3.292780 4.184412 12 H 2.478745 1.081571 2.181141 3.250389 4.149602 13 H 4.182441 2.196944 1.082415 2.169063 2.515410 14 H 4.142558 2.182684 1.082479 2.141371 2.507218 15 O 4.256034 3.896209 4.037938 4.077250 4.617114 16 C 2.468585 3.028824 3.528178 3.134400 3.990148 17 C 3.577362 3.340318 3.120307 2.326365 2.874501 18 H 2.828380 3.929053 4.489051 3.897062 4.709731 19 H 4.302277 4.299471 3.973292 2.854781 3.165593 20 C 3.164305 3.453838 4.070123 4.108892 4.896580 21 O 3.372639 3.978748 4.887674 5.129965 5.982973 22 C 4.501629 3.873826 3.530922 3.185561 3.504206 23 O 5.597108 4.673646 3.996553 3.646250 3.625370 11 12 13 14 15 11 H 0.000000 12 H 1.743674 0.000000 13 H 2.342557 2.905668 0.000000 14 H 2.901921 2.301010 1.744533 0.000000 15 O 3.408849 4.937120 3.640601 5.101825 0.000000 16 C 3.101007 3.969029 3.804545 4.539580 2.352773 17 C 3.560354 4.364097 3.237679 4.120025 2.349242 18 H 4.060978 4.766169 4.847170 5.450497 3.096895 19 H 4.611789 5.271470 4.140097 4.883424 3.105423 20 C 3.018267 4.409944 4.002154 5.127551 1.383138 21 O 3.353064 4.774550 4.826049 5.889017 2.254133 22 C 3.721839 4.952811 3.159492 4.559748 1.389725 23 O 4.523655 5.719770 3.404675 4.904758 2.255312 16 17 18 19 20 16 C 0.000000 17 C 1.507935 0.000000 18 H 1.078990 2.176149 0.000000 19 H 2.183148 1.078192 2.379189 0.000000 20 C 1.512875 2.397080 2.141827 3.177843 0.000000 21 O 2.446320 3.565674 2.807012 4.308934 1.190170 22 C 2.400226 1.505954 3.165096 2.136187 2.304645 23 O 3.570183 2.445980 4.295339 2.801750 3.422722 21 22 23 21 O 0.000000 22 C 3.426321 0.000000 23 O 4.474026 1.190036 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400760 -0.829725 -0.816487 2 1 0 3.038297 -1.517455 -1.334588 3 6 0 2.585971 0.484877 -0.816865 4 1 0 3.384248 0.971441 -1.340648 5 6 0 1.219643 -1.313337 -0.039357 6 1 0 1.098463 -2.385445 -0.063435 7 6 0 1.319423 -0.793020 1.413823 8 6 0 1.536455 0.751988 1.414449 9 6 0 1.594864 1.274186 -0.035858 10 1 0 1.732843 2.341905 -0.083868 11 1 0 0.430439 -1.063334 1.969764 12 1 0 2.158130 -1.284303 1.888173 13 1 0 0.751494 1.257106 1.962459 14 1 0 2.474919 0.994782 1.896215 15 8 0 -2.304505 0.140321 0.329169 16 6 0 -0.569901 -0.798541 -0.953496 17 6 0 -0.446881 0.703823 -0.993947 18 1 0 -0.698535 -1.246047 -1.926846 19 1 0 -0.483776 1.122671 -1.986773 20 6 0 -1.779358 -1.069976 -0.086128 21 8 0 -2.248643 -2.111635 0.247376 22 6 0 -1.587868 1.225481 -0.160929 23 8 0 -1.887498 2.345582 0.106993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2334285 0.7249060 0.5781545 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.9930154726 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.62D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005121 0.001630 -0.003401 Ang= -0.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.552946860 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022638523 -0.006642153 -0.001645486 2 1 -0.002622413 -0.000988425 -0.002821951 3 6 -0.021099759 0.008484395 0.001892216 4 1 -0.002010790 0.000934753 -0.002817107 5 6 -0.023812524 -0.029594334 -0.026969960 6 1 0.001919518 0.001342732 0.001068327 7 6 -0.019369435 0.006201300 -0.010148789 8 6 -0.017130265 -0.002914876 -0.008509576 9 6 -0.014167472 -0.012383895 -0.020396201 10 1 -0.010044285 -0.001924296 -0.007156508 11 1 -0.000129589 0.001299134 0.000038603 12 1 0.001397981 -0.001966728 -0.003281748 13 1 -0.000077121 -0.000769593 -0.000527567 14 1 0.001608800 0.001701053 -0.002073184 15 8 0.000711191 -0.001453394 0.001853849 16 6 0.051044144 0.034070609 0.034067732 17 6 0.028338575 0.002570215 0.020412921 18 1 0.014463186 -0.007517578 0.006931722 19 1 0.011483369 0.007655890 0.006096099 20 6 0.014463554 -0.002364361 0.010388689 21 8 -0.002947010 -0.001270338 -0.001633270 22 6 0.014731529 0.004197480 0.006019762 23 8 -0.004112661 0.001332412 -0.000788573 ------------------------------------------------------------------- Cartesian Forces: Max 0.051044144 RMS 0.013436947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076891446 RMS 0.010119177 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 --- -0.03214 -0.00462 0.00072 0.00290 0.00672 Eigenvalues --- 0.01189 0.01496 0.01619 0.01728 0.02114 Eigenvalues --- 0.02535 0.02891 0.03406 0.03505 0.03734 Eigenvalues --- 0.04024 0.04259 0.04481 0.04599 0.04748 Eigenvalues --- 0.04818 0.04975 0.05405 0.05600 0.06832 Eigenvalues --- 0.06999 0.07707 0.08186 0.08285 0.09180 Eigenvalues --- 0.09980 0.11798 0.12507 0.12690 0.13522 Eigenvalues --- 0.16965 0.17096 0.18048 0.20047 0.21807 Eigenvalues --- 0.22659 0.23539 0.24867 0.25517 0.25812 Eigenvalues --- 0.26358 0.29107 0.32851 0.36878 0.37216 Eigenvalues --- 0.37683 0.37927 0.38133 0.38159 0.38330 Eigenvalues --- 0.38387 0.38469 0.40203 0.40296 0.40516 Eigenvalues --- 0.62758 1.03347 1.04594 Eigenvectors required to have negative eigenvalues: R16 R8 D14 R19 D7 1 -0.75328 -0.53180 0.09760 0.08999 -0.08939 D6 R5 D11 D44 A11 1 -0.08640 0.07652 0.07583 -0.07390 0.06938 RFO step: Lambda0=6.986607521D-02 Lambda=-6.98121274D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.04142206 RMS(Int)= 0.00290942 Iteration 2 RMS(Cart)= 0.00466066 RMS(Int)= 0.00053115 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00053114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02462 -0.00021 0.00000 0.00031 0.00031 2.02493 R2 2.50877 0.01331 0.00000 0.01549 0.01583 2.52460 R3 2.82377 -0.01763 0.00000 -0.03656 -0.03662 2.78714 R4 2.02504 0.00009 0.00000 0.00058 0.00058 2.02562 R5 2.81263 -0.01466 0.00000 -0.05043 -0.05006 2.76257 R6 2.03940 -0.00137 0.00000 -0.00033 -0.00033 2.03907 R7 2.92292 -0.00847 0.00000 -0.00748 -0.00783 2.91509 R8 3.92005 -0.07689 0.00000 -0.06157 -0.06151 3.85854 R9 2.94831 0.00390 0.00000 0.00190 0.00212 2.95043 R10 2.04617 -0.00033 0.00000 -0.00059 -0.00059 2.04558 R11 2.04387 0.00002 0.00000 0.00012 0.00012 2.04400 R12 2.91502 -0.00551 0.00000 -0.01698 -0.01648 2.89854 R13 2.04547 -0.00044 0.00000 -0.00129 -0.00129 2.04417 R14 2.04559 0.00062 0.00000 0.00187 0.00187 2.04746 R15 2.03650 -0.00192 0.00000 -0.00342 -0.00342 2.03308 R16 4.39619 -0.07684 0.00000 0.23581 0.23547 4.63167 R17 2.61375 -0.00020 0.00000 -0.00309 -0.00321 2.61054 R18 2.62620 0.00062 0.00000 0.01133 0.01145 2.63765 R19 2.84958 -0.00882 0.00000 -0.04829 -0.04883 2.80076 R20 2.03900 -0.00248 0.00000 -0.00313 -0.00313 2.03587 R21 2.85892 -0.00399 0.00000 -0.00389 -0.00409 2.85483 R22 2.03749 -0.00207 0.00000 -0.00488 -0.00488 2.03261 R23 2.84584 -0.00590 0.00000 -0.01948 -0.01928 2.82657 R24 2.24910 0.00176 0.00000 0.00122 0.00122 2.25032 R25 2.24884 0.00264 0.00000 0.00119 0.00119 2.25003 A1 2.15613 0.00158 0.00000 -0.01272 -0.01260 2.14354 A2 2.11076 -0.00140 0.00000 -0.00146 -0.00134 2.10942 A3 2.01629 -0.00018 0.00000 0.01409 0.01369 2.02997 A4 2.15757 -0.00016 0.00000 -0.01072 -0.01079 2.14678 A5 2.01759 0.00229 0.00000 0.01452 0.01452 2.03211 A6 2.10801 -0.00213 0.00000 -0.00388 -0.00396 2.10405 A7 1.98086 0.00047 0.00000 0.00715 0.00722 1.98808 A8 1.90578 0.01289 0.00000 0.02559 0.02425 1.93002 A9 1.95238 -0.01185 0.00000 -0.01570 -0.01502 1.93735 A10 1.94163 0.00122 0.00000 0.00225 0.00233 1.94396 A11 1.71109 0.00970 0.00000 -0.00541 -0.00581 1.70528 A12 1.96729 -0.01396 0.00000 -0.01822 -0.01765 1.94964 A13 1.92035 0.00018 0.00000 0.01155 0.01076 1.93111 A14 1.92350 0.00212 0.00000 0.00044 0.00073 1.92423 A15 1.88522 -0.00400 0.00000 -0.00712 -0.00695 1.87827 A16 1.94037 -0.00016 0.00000 0.00044 0.00078 1.94116 A17 1.91959 0.00102 0.00000 -0.00639 -0.00630 1.91329 A18 1.87348 0.00073 0.00000 0.00046 0.00033 1.87381 A19 1.91785 0.00187 0.00000 0.00925 0.00938 1.92722 A20 1.94061 0.00056 0.00000 0.00068 0.00072 1.94134 A21 1.92079 -0.00066 0.00000 -0.00435 -0.00449 1.91630 A22 1.92356 -0.00080 0.00000 0.00200 0.00183 1.92539 A23 1.88566 -0.00196 0.00000 -0.00912 -0.00905 1.87660 A24 1.87414 0.00087 0.00000 0.00097 0.00099 1.87513 A25 1.91670 0.00864 0.00000 0.04027 0.03780 1.95449 A26 2.00070 0.00256 0.00000 0.02726 0.02562 2.02632 A27 1.81141 -0.00669 0.00000 -0.05093 -0.05020 1.76121 A28 1.96290 0.00380 0.00000 0.02357 0.02187 1.98477 A29 1.84521 -0.00951 0.00000 -0.05192 -0.05124 1.79397 A30 1.91445 -0.00086 0.00000 -0.00172 -0.00119 1.91326 A31 1.96232 -0.00057 0.00000 -0.00656 -0.00666 1.95566 A32 1.76063 0.01410 0.00000 0.04733 0.04762 1.80824 A33 1.97954 -0.00876 0.00000 -0.04083 -0.04159 1.93795 A34 1.97413 -0.01117 0.00000 -0.05025 -0.05065 1.92349 A35 1.98094 -0.00056 0.00000 0.01710 0.01740 1.99834 A36 1.83315 -0.00118 0.00000 0.00480 0.00553 1.83868 A37 1.92567 0.00810 0.00000 0.02596 0.02418 1.94985 A38 1.88055 -0.00090 0.00000 -0.04034 -0.04099 1.83956 A39 1.89022 -0.00284 0.00000 -0.02150 -0.02072 1.86950 A40 1.93074 -0.00861 0.00000 -0.01099 -0.01061 1.92012 A41 1.99210 0.00196 0.00000 0.02776 0.02668 2.01877 A42 1.84260 0.00518 0.00000 0.01402 0.01352 1.85612 A43 1.92715 0.00477 0.00000 0.02954 0.02857 1.95572 A44 1.89513 0.00005 0.00000 -0.00478 -0.00516 1.88997 A45 2.13176 -0.00137 0.00000 0.00349 0.00367 2.13543 A46 2.25609 0.00136 0.00000 0.00123 0.00143 2.25752 A47 1.89155 -0.00346 0.00000 -0.00753 -0.00730 1.88426 A48 2.12436 -0.00096 0.00000 -0.00538 -0.00550 2.11886 A49 2.26704 0.00441 0.00000 0.01285 0.01273 2.27977 D1 0.00791 -0.00079 0.00000 0.00929 0.00928 0.01718 D2 -3.13958 -0.00127 0.00000 -0.00835 -0.00830 3.13531 D3 -3.12858 -0.00129 0.00000 0.02872 0.02836 -3.10022 D4 0.00712 -0.00177 0.00000 0.01108 0.01079 0.01791 D5 0.00205 -0.00084 0.00000 0.03605 0.03601 0.03806 D6 2.17901 0.01104 0.00000 0.06388 0.06393 2.24294 D7 -1.91430 -0.00591 0.00000 0.04809 0.04813 -1.86617 D8 3.13867 -0.00034 0.00000 0.01713 0.01729 -3.12722 D9 -0.96755 0.01153 0.00000 0.04497 0.04521 -0.92234 D10 1.22232 -0.00542 0.00000 0.02918 0.02941 1.25174 D11 0.95903 -0.01068 0.00000 -0.05965 -0.06049 0.89854 D12 -3.09465 0.00401 0.00000 0.02924 0.02968 -3.06497 D13 -1.00699 -0.00012 0.00000 0.00796 0.00806 -0.99893 D14 -2.18828 -0.01113 0.00000 -0.07677 -0.07764 -2.26591 D15 0.04123 0.00355 0.00000 0.01212 0.01254 0.05377 D16 2.12889 -0.00057 0.00000 -0.00916 -0.00908 2.11981 D17 0.91249 -0.01058 0.00000 -0.04350 -0.04378 0.86872 D18 3.05833 -0.00922 0.00000 -0.03485 -0.03494 3.02339 D19 -1.18313 -0.00949 0.00000 -0.03817 -0.03814 -1.22127 D20 3.11220 0.00036 0.00000 -0.01391 -0.01420 3.09800 D21 -1.02515 0.00172 0.00000 -0.00526 -0.00536 -1.03051 D22 1.01657 0.00145 0.00000 -0.00858 -0.00856 1.00801 D23 -1.26872 0.00513 0.00000 -0.02932 -0.02961 -1.29833 D24 0.87712 0.00648 0.00000 -0.02067 -0.02077 0.85635 D25 2.91885 0.00622 0.00000 -0.02399 -0.02398 2.89487 D26 -1.02751 0.00089 0.00000 -0.00560 -0.00536 -1.03287 D27 1.09683 0.00475 0.00000 0.02441 0.02363 1.12046 D28 -2.97638 -0.00110 0.00000 -0.01756 -0.01630 -2.99268 D29 -3.11096 -0.00029 0.00000 -0.00478 -0.00481 -3.11578 D30 -0.98662 0.00357 0.00000 0.02524 0.02417 -0.96245 D31 1.22335 -0.00227 0.00000 -0.01673 -0.01575 1.20760 D32 1.12805 -0.00174 0.00000 0.00238 0.00200 1.13005 D33 -3.03079 0.00211 0.00000 0.03240 0.03098 -2.99980 D34 -0.82082 -0.00373 0.00000 -0.00957 -0.00894 -0.82976 D35 -0.00798 0.00216 0.00000 -0.01074 -0.01051 -0.01850 D36 2.12642 0.00280 0.00000 -0.00139 -0.00117 2.12525 D37 -2.08240 0.00382 0.00000 -0.00256 -0.00237 -2.08477 D38 -2.14388 -0.00055 0.00000 -0.01956 -0.01949 -2.16337 D39 -0.00947 0.00009 0.00000 -0.01021 -0.01015 -0.01962 D40 2.06490 0.00111 0.00000 -0.01138 -0.01135 2.05355 D41 2.06669 -0.00202 0.00000 -0.01631 -0.01636 2.05033 D42 -2.08209 -0.00138 0.00000 -0.00696 -0.00702 -2.08911 D43 -0.00772 -0.00036 0.00000 -0.00813 -0.00822 -0.01594 D44 -0.90270 0.00952 0.00000 0.05741 0.05826 -0.84444 D45 3.13015 -0.00405 0.00000 -0.03116 -0.03142 3.09873 D46 1.04130 0.00092 0.00000 -0.00921 -0.00929 1.03202 D47 -3.04719 0.00810 0.00000 0.04900 0.04972 -2.99747 D48 0.98566 -0.00548 0.00000 -0.03957 -0.03996 0.94570 D49 -1.10319 -0.00051 0.00000 -0.01762 -0.01782 -1.12101 D50 1.19318 0.00863 0.00000 0.05201 0.05276 1.24594 D51 -1.05716 -0.00495 0.00000 -0.03655 -0.03692 -1.09408 D52 3.13718 0.00003 0.00000 -0.01460 -0.01478 3.12240 D53 0.95722 0.00007 0.00000 -0.00457 -0.00395 0.95328 D54 -1.20569 -0.00003 0.00000 -0.00050 -0.00007 -1.20576 D55 2.96326 0.00119 0.00000 -0.01641 -0.01559 2.94767 D56 -1.06000 -0.00283 0.00000 -0.00651 -0.00721 -1.06721 D57 3.06028 -0.00293 0.00000 -0.00243 -0.00333 3.05694 D58 0.94604 -0.00171 0.00000 -0.01834 -0.01885 0.92719 D59 3.10275 -0.00127 0.00000 -0.00300 -0.00303 3.09971 D60 0.93983 -0.00137 0.00000 0.00108 0.00084 0.94067 D61 -1.17440 -0.00015 0.00000 -0.01483 -0.01468 -1.18908 D62 0.00194 0.00055 0.00000 0.00207 0.00190 0.00384 D63 3.12406 0.00262 0.00000 -0.00049 -0.00091 3.12315 D64 -0.00581 0.00045 0.00000 -0.00530 -0.00495 -0.01077 D65 -3.12646 0.00093 0.00000 -0.00266 -0.00235 -3.12880 D66 0.00288 0.00069 0.00000 0.00399 0.00408 0.00696 D67 2.10274 -0.00230 0.00000 -0.03414 -0.03454 2.06820 D68 -2.06074 0.00844 0.00000 0.02922 0.02929 -2.03145 D69 -2.12048 0.00259 0.00000 0.01464 0.01433 -2.10615 D70 -0.02061 -0.00040 0.00000 -0.02348 -0.02430 -0.04491 D71 2.09909 0.01034 0.00000 0.03987 0.03953 2.13862 D72 2.05779 -0.00628 0.00000 -0.03021 -0.03003 2.02776 D73 -2.12553 -0.00926 0.00000 -0.06834 -0.06866 -2.19418 D74 -0.00583 0.00147 0.00000 -0.00498 -0.00482 -0.01065 D75 1.90662 0.00973 0.00000 0.03829 0.03812 1.94474 D76 -1.21368 0.00750 0.00000 0.04106 0.04116 -1.17251 D77 0.00268 -0.00129 0.00000 0.00201 0.00198 0.00466 D78 -3.11762 -0.00352 0.00000 0.00479 0.00502 -3.11260 D79 -2.13833 -0.00441 0.00000 -0.03595 -0.03693 -2.17527 D80 1.02455 -0.00663 0.00000 -0.03317 -0.03389 0.99066 D81 -2.02255 0.00122 0.00000 0.05151 0.05198 -1.97058 D82 1.09581 0.00059 0.00000 0.04826 0.04872 1.14453 D83 0.00717 -0.00123 0.00000 0.00634 0.00605 0.01322 D84 3.12554 -0.00186 0.00000 0.00309 0.00279 3.12833 D85 2.16842 0.00724 0.00000 0.06631 0.06645 2.23487 D86 -0.99640 0.00660 0.00000 0.06306 0.06319 -0.93321 Item Value Threshold Converged? Maximum Force 0.076891 0.000450 NO RMS Force 0.010119 0.000300 NO Maximum Displacement 0.200450 0.001800 NO RMS Displacement 0.042393 0.001200 NO Predicted change in Energy=-2.265405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.269449 -0.664508 -0.676876 2 1 0 3.016195 -1.270681 -1.149250 3 6 0 2.340733 0.668822 -0.632824 4 1 0 3.140391 1.225802 -1.079273 5 6 0 1.077064 -1.276092 -0.060850 6 1 0 1.065881 -2.354127 -0.105760 7 6 0 0.894710 -0.771559 1.385458 8 6 0 0.976553 0.786665 1.439311 9 6 0 1.240807 1.357393 0.040344 10 1 0 1.265709 2.432511 0.009170 11 1 0 -0.042928 -1.128922 1.791510 12 1 0 1.688789 -1.197903 1.983462 13 1 0 0.072673 1.212296 1.854014 14 1 0 1.799550 1.089109 2.075796 15 8 0 -2.558959 -0.264020 -0.117612 16 6 0 -0.587279 -0.937599 -1.194224 17 6 0 -0.676507 0.540768 -1.249732 18 1 0 -0.504382 -1.416524 -2.155687 19 1 0 -0.605854 0.975254 -2.231144 20 6 0 -1.824294 -1.385254 -0.451499 21 8 0 -2.164878 -2.484580 -0.145679 22 6 0 -1.951819 0.911693 -0.561783 23 8 0 -2.437606 1.978313 -0.351993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071546 0.000000 3 C 1.335961 2.117691 0.000000 4 H 2.119844 2.500549 1.071913 0.000000 5 C 1.474891 2.223707 2.388871 3.399114 0.000000 6 H 2.151641 2.463017 3.322840 4.250554 1.079028 7 C 2.480844 3.342838 2.870390 3.886828 1.542600 8 C 2.873279 3.885030 2.483670 3.349373 2.552558 9 C 2.379200 3.387316 1.461890 2.208909 2.640510 10 H 3.327113 4.256732 2.162968 2.480985 3.714058 11 H 3.414044 4.245751 3.845922 4.890771 2.169627 12 H 2.774720 3.403114 3.279427 4.166754 2.135306 13 H 3.841045 4.883553 3.409373 4.244438 3.296601 14 H 3.297451 4.177290 2.793947 3.430889 3.268244 15 O 4.877160 5.758471 5.014242 5.968832 3.774675 16 C 2.916011 3.619114 3.386592 4.311501 2.041849 17 C 3.234116 4.114303 3.082322 3.881628 2.790955 18 H 3.232112 3.664512 3.842194 4.628706 2.628504 19 H 3.656766 4.397039 3.366141 3.927332 3.551189 20 C 4.162812 4.891862 4.647532 5.644450 2.929573 21 O 4.822664 5.415184 5.521031 6.540979 3.460900 22 C 4.507411 5.457933 4.300004 5.128066 3.769810 23 O 5.407996 6.398088 4.962475 5.675321 4.798835 6 7 8 9 10 6 H 0.000000 7 C 2.181182 0.000000 8 C 3.501399 1.561300 0.000000 9 C 3.718512 2.541958 1.533842 0.000000 10 H 4.792186 3.506832 2.199483 1.075858 0.000000 11 H 2.515993 1.082475 2.198376 3.300958 4.192025 12 H 2.467734 1.081637 2.177588 3.241286 4.154123 13 H 4.188860 2.197947 1.081731 2.162173 2.513108 14 H 4.141658 2.181143 1.083470 2.127729 2.522034 15 O 4.184275 3.800612 4.003473 4.134266 4.681394 16 C 2.433977 2.979701 3.514849 3.183244 4.029809 17 C 3.567212 3.336937 3.166074 2.450972 2.989269 18 H 2.747186 3.861755 4.468917 3.944978 4.757615 19 H 4.289142 4.287524 4.001477 2.952261 3.262722 20 C 3.067795 3.338266 4.017106 4.142327 4.933120 21 O 3.233638 3.826213 4.804355 5.137515 5.997558 22 C 4.469905 3.837683 3.548996 3.279339 3.604353 23 O 5.577194 4.656701 4.035503 3.751026 3.748504 11 12 13 14 15 11 H 0.000000 12 H 1.743688 0.000000 13 H 2.344903 2.904763 0.000000 14 H 2.897448 2.291554 1.745413 0.000000 15 O 3.274632 4.830115 3.604484 5.063457 0.000000 16 C 3.040975 3.917388 3.788052 4.527419 2.345277 17 C 3.526817 4.367052 3.262738 4.182184 2.339446 18 H 3.984472 4.689386 4.829222 5.430630 3.115012 19 H 4.574515 5.267912 4.147903 4.934436 3.133279 20 C 2.875772 4.278538 3.957416 5.063787 1.381441 21 O 3.176977 4.586886 4.761544 5.781254 2.255432 22 C 3.653212 4.917590 3.166229 4.589233 1.395782 23 O 4.470346 5.706999 3.428520 4.963701 2.257813 16 17 18 19 20 16 C 0.000000 17 C 1.482097 0.000000 18 H 1.077336 2.163648 0.000000 19 H 2.175903 1.075611 2.395118 0.000000 20 C 1.510709 2.379948 2.155783 3.197456 0.000000 21 O 2.445694 3.547804 2.817467 4.330147 1.190816 22 C 2.383659 1.495754 3.171151 2.145327 2.303126 23 O 3.554660 2.444165 4.302974 2.809386 3.420473 21 22 23 21 O 0.000000 22 C 3.428295 0.000000 23 O 4.475976 1.190663 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361774 -0.811569 -0.828456 2 1 0 2.970539 -1.488179 -1.393979 3 6 0 2.586614 0.504759 -0.789483 4 1 0 3.380804 0.977711 -1.332232 5 6 0 1.195750 -1.298364 -0.067718 6 1 0 1.058577 -2.367621 -0.114355 7 6 0 1.254743 -0.802071 1.391675 8 6 0 1.516362 0.736403 1.439758 9 6 0 1.664245 1.298758 0.020407 10 1 0 1.805022 2.364927 -0.010177 11 1 0 0.341762 -1.060715 1.912562 12 1 0 2.065214 -1.323871 1.882388 13 1 0 0.725259 1.251964 1.967483 14 1 0 2.441643 0.934957 1.967336 15 8 0 -2.282334 0.109934 0.341920 16 6 0 -0.549862 -0.758414 -0.979003 17 6 0 -0.479582 0.721505 -1.017886 18 1 0 -0.642899 -1.226728 -1.944756 19 1 0 -0.485115 1.162575 -1.998888 20 6 0 -1.725584 -1.079588 -0.086385 21 8 0 -2.145608 -2.139737 0.256698 22 6 0 -1.608470 1.218962 -0.172055 23 8 0 -1.941650 2.328889 0.101317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2281691 0.7346270 0.5852733 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.1629551016 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.42D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005419 0.001846 -0.004080 Ang= -0.81 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.555547696 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0031 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 -0.017966950 -0.005020742 0.000028561 2 1 -0.002782508 -0.000503471 -0.003491350 3 6 -0.016890187 0.007573069 0.001945217 4 1 -0.002434450 0.000741930 -0.003613673 5 6 -0.024557821 -0.026454637 -0.026094148 6 1 0.002156376 0.000809764 0.001474176 7 6 -0.015884151 0.006492914 -0.008672902 8 6 -0.015890918 -0.002653266 -0.007839461 9 6 -0.009535220 -0.011745351 -0.015559977 10 1 -0.009195575 -0.001246073 -0.006593844 11 1 -0.000126878 0.001238885 0.000107127 12 1 0.000884375 -0.001642089 -0.002355960 13 1 -0.000141988 -0.000569901 -0.000262354 14 1 0.001129881 0.001501927 -0.001500610 15 8 0.001148155 -0.001490238 0.002816417 16 6 0.045982200 0.028054392 0.029343466 17 6 0.021806250 0.002411549 0.015528663 18 1 0.012683040 -0.007292032 0.006738955 19 1 0.011034086 0.008010629 0.006006545 20 6 0.011314131 -0.001499142 0.008624255 21 8 -0.002036042 -0.001053163 -0.001305412 22 6 0.013113745 0.003341652 0.006093943 23 8 -0.003809551 0.000993395 -0.001417633 ------------------------------------------------------------------- Cartesian Forces: Max 0.045982200 RMS 0.011709498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067993082 RMS 0.008754717 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 --- -0.04262 -0.00157 0.00077 0.00290 0.00701 Eigenvalues --- 0.01189 0.01504 0.01639 0.01748 0.02122 Eigenvalues --- 0.02532 0.02885 0.03393 0.03521 0.03737 Eigenvalues --- 0.04014 0.04245 0.04476 0.04600 0.04732 Eigenvalues --- 0.04813 0.04984 0.05398 0.05595 0.06820 Eigenvalues --- 0.07001 0.07658 0.08184 0.08260 0.09173 Eigenvalues --- 0.09861 0.11794 0.12486 0.12683 0.13502 Eigenvalues --- 0.16943 0.17059 0.18030 0.20039 0.21781 Eigenvalues --- 0.22655 0.23519 0.24861 0.25509 0.25775 Eigenvalues --- 0.26346 0.29098 0.32848 0.36878 0.37216 Eigenvalues --- 0.37680 0.37927 0.38133 0.38158 0.38329 Eigenvalues --- 0.38387 0.38469 0.40201 0.40296 0.40496 Eigenvalues --- 0.62607 1.03345 1.04592 Eigenvectors required to have negative eigenvalues: R16 R8 D14 D6 D11 1 0.75132 0.50987 -0.10973 0.09342 -0.09074 D7 R19 D44 R5 D73 1 0.09069 -0.09051 0.08679 -0.08215 -0.07546 RFO step: Lambda0=5.114276184D-02 Lambda=-6.22560382D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.04490493 RMS(Int)= 0.00231658 Iteration 2 RMS(Cart)= 0.00366801 RMS(Int)= 0.00053822 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00053821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02493 -0.00012 0.00000 0.00044 0.00044 2.02537 R2 2.52460 0.01158 0.00000 0.01795 0.01826 2.54286 R3 2.78714 -0.01365 0.00000 -0.03232 -0.03234 2.75480 R4 2.02562 0.00007 0.00000 0.00043 0.00043 2.02605 R5 2.76257 -0.01138 0.00000 -0.04804 -0.04773 2.71484 R6 2.03907 -0.00089 0.00000 0.00051 0.00051 2.03958 R7 2.91509 -0.00608 0.00000 -0.00394 -0.00431 2.91078 R8 3.85854 -0.06799 0.00000 -0.09646 -0.09623 3.76231 R9 2.95043 0.00292 0.00000 0.00070 0.00082 2.95125 R10 2.04558 -0.00026 0.00000 -0.00049 -0.00049 2.04509 R11 2.04400 -0.00001 0.00000 -0.00012 -0.00012 2.04388 R12 2.89854 -0.00388 0.00000 -0.01456 -0.01409 2.88445 R13 2.04417 -0.00021 0.00000 -0.00094 -0.00094 2.04324 R14 2.04746 0.00040 0.00000 0.00169 0.00169 2.04915 R15 2.03308 -0.00127 0.00000 -0.00255 -0.00255 2.03052 R16 4.63167 -0.06545 0.00000 0.22636 0.22593 4.85760 R17 2.61054 -0.00039 0.00000 -0.00528 -0.00536 2.60519 R18 2.63765 0.00104 0.00000 0.01320 0.01336 2.65100 R19 2.80076 -0.00637 0.00000 -0.04204 -0.04245 2.75830 R20 2.03587 -0.00180 0.00000 -0.00231 -0.00231 2.03356 R21 2.85483 -0.00288 0.00000 -0.00036 -0.00058 2.85425 R22 2.03261 -0.00152 0.00000 -0.00449 -0.00449 2.02812 R23 2.82657 -0.00480 0.00000 -0.02055 -0.02036 2.80620 R24 2.25032 0.00122 0.00000 0.00111 0.00111 2.25142 R25 2.25003 0.00219 0.00000 0.00129 0.00129 2.25132 A1 2.14354 0.00117 0.00000 -0.01217 -0.01203 2.13150 A2 2.10942 -0.00100 0.00000 -0.00177 -0.00163 2.10779 A3 2.02997 -0.00017 0.00000 0.01357 0.01318 2.04315 A4 2.14678 -0.00015 0.00000 -0.01010 -0.01010 2.13668 A5 2.03211 0.00162 0.00000 0.01276 0.01269 2.04480 A6 2.10405 -0.00148 0.00000 -0.00293 -0.00295 2.10111 A7 1.98808 0.00047 0.00000 0.00456 0.00476 1.99283 A8 1.93002 0.01020 0.00000 0.02127 0.02002 1.95004 A9 1.93735 -0.00982 0.00000 -0.01268 -0.01207 1.92528 A10 1.94396 0.00095 0.00000 -0.00066 -0.00048 1.94348 A11 1.70528 0.00837 0.00000 -0.00103 -0.00145 1.70383 A12 1.94964 -0.01165 0.00000 -0.01567 -0.01508 1.93456 A13 1.93111 0.00017 0.00000 0.01040 0.00963 1.94074 A14 1.92423 0.00168 0.00000 -0.00003 0.00027 1.92450 A15 1.87827 -0.00299 0.00000 -0.00511 -0.00497 1.87330 A16 1.94116 -0.00017 0.00000 0.00070 0.00100 1.94216 A17 1.91329 0.00071 0.00000 -0.00631 -0.00619 1.90709 A18 1.87381 0.00052 0.00000 -0.00027 -0.00039 1.87342 A19 1.92722 0.00154 0.00000 0.00923 0.00935 1.93658 A20 1.94134 0.00044 0.00000 0.00147 0.00146 1.94280 A21 1.91630 -0.00050 0.00000 -0.00415 -0.00424 1.91207 A22 1.92539 -0.00056 0.00000 0.00265 0.00246 1.92785 A23 1.87660 -0.00162 0.00000 -0.01009 -0.01000 1.86660 A24 1.87513 0.00060 0.00000 0.00014 0.00017 1.87530 A25 1.95449 0.00705 0.00000 0.03922 0.03668 1.99118 A26 2.02632 0.00186 0.00000 0.02417 0.02250 2.04882 A27 1.76121 -0.00559 0.00000 -0.05197 -0.05123 1.70999 A28 1.98477 0.00275 0.00000 0.01972 0.01789 2.00266 A29 1.79397 -0.00816 0.00000 -0.05255 -0.05178 1.74218 A30 1.91326 -0.00082 0.00000 -0.00049 0.00001 1.91327 A31 1.95566 -0.00053 0.00000 -0.00621 -0.00627 1.94939 A32 1.80824 0.01258 0.00000 0.05261 0.05295 1.86119 A33 1.93795 -0.00810 0.00000 -0.04168 -0.04253 1.89541 A34 1.92349 -0.01017 0.00000 -0.05067 -0.05098 1.87250 A35 1.99834 0.00024 0.00000 0.01601 0.01633 2.01467 A36 1.83868 -0.00081 0.00000 0.00309 0.00383 1.84251 A37 1.94985 0.00639 0.00000 0.02170 0.01997 1.96982 A38 1.83956 -0.00128 0.00000 -0.04577 -0.04639 1.79317 A39 1.86950 -0.00261 0.00000 -0.02178 -0.02104 1.84846 A40 1.92012 -0.00711 0.00000 -0.00679 -0.00643 1.91369 A41 2.01877 0.00204 0.00000 0.02607 0.02477 2.04354 A42 1.85612 0.00385 0.00000 0.01346 0.01294 1.86906 A43 1.95572 0.00415 0.00000 0.02911 0.02818 1.98390 A44 1.88997 0.00000 0.00000 -0.00401 -0.00441 1.88556 A45 2.13543 -0.00077 0.00000 0.00515 0.00533 2.14077 A46 2.25752 0.00081 0.00000 -0.00128 -0.00108 2.25644 A47 1.88426 -0.00250 0.00000 -0.00640 -0.00618 1.87807 A48 2.11886 -0.00087 0.00000 -0.00615 -0.00627 2.11260 A49 2.27977 0.00335 0.00000 0.01251 0.01240 2.29217 D1 0.01718 -0.00054 0.00000 0.01101 0.01102 0.02821 D2 3.13531 -0.00131 0.00000 -0.00247 -0.00246 3.13285 D3 -3.10022 -0.00032 0.00000 0.02828 0.02801 -3.07221 D4 0.01791 -0.00109 0.00000 0.01481 0.01452 0.03243 D5 0.03806 0.00008 0.00000 0.03969 0.03971 0.07776 D6 2.24294 0.01017 0.00000 0.05999 0.05994 2.30288 D7 -1.86617 -0.00455 0.00000 0.04604 0.04612 -1.82006 D8 -3.12722 -0.00011 0.00000 0.02262 0.02281 -3.10441 D9 -0.92234 0.00998 0.00000 0.04292 0.04304 -0.87930 D10 1.25174 -0.00474 0.00000 0.02897 0.02922 1.28095 D11 0.89854 -0.00975 0.00000 -0.06495 -0.06573 0.83280 D12 -3.06497 0.00362 0.00000 0.02993 0.03039 -3.03458 D13 -0.99893 -0.00017 0.00000 0.00668 0.00695 -0.99198 D14 -2.26591 -0.01048 0.00000 -0.07818 -0.07903 -2.34494 D15 0.05377 0.00288 0.00000 0.01670 0.01709 0.07085 D16 2.11981 -0.00090 0.00000 -0.00655 -0.00635 2.11346 D17 0.86872 -0.00917 0.00000 -0.04116 -0.04130 0.82742 D18 3.02339 -0.00811 0.00000 -0.03311 -0.03310 2.99029 D19 -1.22127 -0.00830 0.00000 -0.03638 -0.03626 -1.25753 D20 3.09800 0.00020 0.00000 -0.01892 -0.01918 3.07882 D21 -1.03051 0.00126 0.00000 -0.01086 -0.01098 -1.04149 D22 1.00801 0.00108 0.00000 -0.01414 -0.01415 0.99387 D23 -1.29833 0.00449 0.00000 -0.02902 -0.02926 -1.32759 D24 0.85635 0.00556 0.00000 -0.02096 -0.02107 0.83528 D25 2.89487 0.00537 0.00000 -0.02424 -0.02423 2.87064 D26 -1.03287 0.00064 0.00000 -0.00422 -0.00400 -1.03688 D27 1.12046 0.00433 0.00000 0.02498 0.02420 1.14465 D28 -2.99268 -0.00050 0.00000 -0.01301 -0.01167 -3.00436 D29 -3.11578 -0.00057 0.00000 -0.00416 -0.00422 -3.11999 D30 -0.96245 0.00312 0.00000 0.02505 0.02398 -0.93846 D31 1.20760 -0.00170 0.00000 -0.01294 -0.01189 1.19571 D32 1.13005 -0.00184 0.00000 0.00264 0.00225 1.13231 D33 -2.99980 0.00184 0.00000 0.03184 0.03045 -2.96935 D34 -0.82976 -0.00298 0.00000 -0.00615 -0.00542 -0.83518 D35 -0.01850 0.00155 0.00000 -0.01468 -0.01441 -0.03291 D36 2.12525 0.00221 0.00000 -0.00378 -0.00357 2.12168 D37 -2.08477 0.00291 0.00000 -0.00535 -0.00517 -2.08993 D38 -2.16337 -0.00060 0.00000 -0.02247 -0.02235 -2.18571 D39 -0.01962 0.00007 0.00000 -0.01157 -0.01151 -0.03112 D40 2.05355 0.00076 0.00000 -0.01314 -0.01310 2.04044 D41 2.05033 -0.00159 0.00000 -0.01854 -0.01855 2.03178 D42 -2.08911 -0.00092 0.00000 -0.00765 -0.00771 -2.09681 D43 -0.01594 -0.00023 0.00000 -0.00922 -0.00931 -0.02525 D44 -0.84444 0.00859 0.00000 0.06205 0.06286 -0.78158 D45 3.09873 -0.00393 0.00000 -0.03232 -0.03256 3.06616 D46 1.03202 0.00076 0.00000 -0.00881 -0.00907 1.02295 D47 -2.99747 0.00737 0.00000 0.05200 0.05274 -2.94473 D48 0.94570 -0.00516 0.00000 -0.04237 -0.04268 0.90302 D49 -1.12101 -0.00047 0.00000 -0.01886 -0.01919 -1.14020 D50 1.24594 0.00788 0.00000 0.05619 0.05696 1.30290 D51 -1.09408 -0.00464 0.00000 -0.03818 -0.03847 -1.13254 D52 3.12240 0.00005 0.00000 -0.01466 -0.01497 3.10743 D53 0.95328 0.00030 0.00000 -0.00001 0.00070 0.95398 D54 -1.20576 0.00001 0.00000 0.00637 0.00673 -1.19903 D55 2.94767 0.00079 0.00000 -0.01151 -0.01070 2.93697 D56 -1.06721 -0.00271 0.00000 -0.00725 -0.00797 -1.07517 D57 3.05694 -0.00300 0.00000 -0.00087 -0.00193 3.05501 D58 0.92719 -0.00223 0.00000 -0.01875 -0.01937 0.90782 D59 3.09971 -0.00100 0.00000 -0.00085 -0.00081 3.09890 D60 0.94067 -0.00129 0.00000 0.00553 0.00522 0.94590 D61 -1.18908 -0.00052 0.00000 -0.01235 -0.01221 -1.20129 D62 0.00384 0.00064 0.00000 -0.00477 -0.00486 -0.00102 D63 3.12315 0.00195 0.00000 -0.01049 -0.01080 3.11235 D64 -0.01077 0.00030 0.00000 0.00027 0.00058 -0.01019 D65 -3.12880 0.00080 0.00000 0.00194 0.00220 -3.12660 D66 0.00696 0.00077 0.00000 0.00283 0.00295 0.00991 D67 2.06820 -0.00221 0.00000 -0.04117 -0.04158 2.02663 D68 -2.03145 0.00771 0.00000 0.02581 0.02591 -2.00554 D69 -2.10615 0.00210 0.00000 0.00961 0.00926 -2.09690 D70 -0.04491 -0.00088 0.00000 -0.03439 -0.03527 -0.08018 D71 2.13862 0.00903 0.00000 0.03259 0.03222 2.17084 D72 2.02776 -0.00555 0.00000 -0.03008 -0.02985 1.99791 D73 -2.19418 -0.00853 0.00000 -0.07408 -0.07438 -2.26856 D74 -0.01065 0.00138 0.00000 -0.00710 -0.00689 -0.01754 D75 1.94474 0.00836 0.00000 0.04731 0.04727 1.99201 D76 -1.17251 0.00695 0.00000 0.05345 0.05363 -1.11888 D77 0.00466 -0.00129 0.00000 0.00731 0.00722 0.01188 D78 -3.11260 -0.00269 0.00000 0.01345 0.01359 -3.09901 D79 -2.17527 -0.00495 0.00000 -0.02791 -0.02874 -2.20400 D80 0.99066 -0.00636 0.00000 -0.02177 -0.02237 0.96829 D81 -1.97058 0.00180 0.00000 0.05415 0.05458 -1.91599 D82 1.14453 0.00115 0.00000 0.05189 0.05234 1.19687 D83 0.01322 -0.00107 0.00000 0.00454 0.00423 0.01745 D84 3.12833 -0.00173 0.00000 0.00228 0.00199 3.13031 D85 2.23487 0.00716 0.00000 0.06733 0.06739 2.30226 D86 -0.93321 0.00650 0.00000 0.06507 0.06514 -0.86806 Item Value Threshold Converged? Maximum Force 0.067993 0.000450 NO RMS Force 0.008755 0.000300 NO Maximum Displacement 0.229244 0.001800 NO RMS Displacement 0.045687 0.001200 NO Predicted change in Energy=-5.614075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230919 -0.665087 -0.695368 2 1 0 2.949642 -1.270825 -1.210371 3 6 0 2.342158 0.674139 -0.626096 4 1 0 3.139437 1.210122 -1.102076 5 6 0 1.053372 -1.265515 -0.080564 6 1 0 1.029119 -2.343343 -0.131364 7 6 0 0.846618 -0.767241 1.362196 8 6 0 0.972393 0.787151 1.446243 9 6 0 1.311975 1.381964 0.082155 10 1 0 1.341340 2.455711 0.054411 11 1 0 -0.108736 -1.105055 1.742156 12 1 0 1.615180 -1.221060 1.973067 13 1 0 0.069512 1.233832 1.839121 14 1 0 1.783352 1.049928 2.116422 15 8 0 -2.525045 -0.285828 -0.084241 16 6 0 -0.561522 -0.912445 -1.190182 17 6 0 -0.699839 0.538007 -1.277245 18 1 0 -0.450104 -1.423323 -2.130716 19 1 0 -0.603869 0.980522 -2.250284 20 6 0 -1.759734 -1.387374 -0.402752 21 8 0 -2.043568 -2.490318 -0.052907 22 6 0 -1.960299 0.898796 -0.579942 23 8 0 -2.478307 1.954099 -0.386782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071779 0.000000 3 C 1.345622 2.119740 0.000000 4 H 2.123023 2.490552 1.072142 0.000000 5 C 1.457777 2.207336 2.391826 3.394692 0.000000 6 H 2.139852 2.450094 3.327767 4.245332 1.079297 7 C 2.481994 3.360716 2.875330 3.903796 1.540318 8 C 2.877391 3.899023 2.486688 3.371782 2.559518 9 C 2.374746 3.374888 1.436633 2.184389 2.665051 10 H 3.330600 4.251279 2.153770 2.474289 3.734791 11 H 3.407210 4.254242 3.844611 4.899013 2.167614 12 H 2.794420 3.452180 3.297867 4.206009 2.129555 13 H 3.834215 4.885474 3.399334 4.251546 3.301500 14 H 3.323816 4.220625 2.823984 3.496192 3.274277 15 O 4.810042 5.675437 4.990472 5.946445 3.710103 16 C 2.846709 3.529464 3.356606 4.267336 1.990928 17 C 3.221080 4.073703 3.113884 3.901598 2.785406 18 H 3.134171 3.525416 3.802625 4.569238 2.547247 19 H 3.627922 4.333292 3.378007 3.922172 3.535366 20 C 4.066034 4.779545 4.596220 5.589089 2.834117 21 O 4.692063 5.268684 5.438467 6.454266 3.330457 22 C 4.474971 5.404833 4.308566 5.135841 3.743773 23 O 5.397423 6.367187 4.993241 5.711760 4.788783 6 7 8 9 10 6 H 0.000000 7 C 2.179019 0.000000 8 C 3.506003 1.561736 0.000000 9 C 3.742127 2.544434 1.526385 0.000000 10 H 4.812786 3.513185 2.203953 1.074506 0.000000 11 H 2.517568 1.082215 2.199284 3.310481 4.198840 12 H 2.455935 1.081574 2.173391 3.231596 4.156305 13 H 4.195216 2.199010 1.081236 2.156985 2.509128 14 H 4.139529 2.179090 1.084364 2.114399 2.534460 15 O 4.107026 3.700276 3.965569 4.187116 4.741750 16 C 2.387195 2.918659 3.491741 3.223841 4.063788 17 C 3.550284 3.325936 3.205592 2.570531 3.101178 18 H 2.651782 3.783169 4.438956 3.983887 4.799058 19 H 4.266679 4.267154 4.023221 3.044977 3.357326 20 C 2.960613 3.208219 3.951184 4.164104 4.959330 21 O 3.077200 3.650299 4.699497 5.125668 5.994357 22 C 4.432754 3.798205 3.566311 3.373367 3.705025 23 O 5.552953 4.638938 4.077877 3.861797 3.877625 11 12 13 14 15 11 H 0.000000 12 H 1.743176 0.000000 13 H 2.347673 2.904053 0.000000 14 H 2.892062 2.281714 1.745841 0.000000 15 O 3.137739 4.716845 3.569372 5.018908 0.000000 16 C 2.973334 3.852196 3.765818 4.503662 2.339054 17 C 3.487956 4.360981 3.284481 4.236186 2.330953 18 H 3.900893 4.598624 4.805214 5.398470 3.128472 19 H 4.531486 5.254316 4.152210 4.977123 3.160111 20 C 2.721420 4.130643 3.904210 4.983987 1.378606 21 O 2.980734 4.370586 4.681257 5.646649 2.256674 22 C 3.582715 4.878083 3.175571 4.616074 1.402851 23 O 4.416522 5.692728 3.459020 5.024469 2.260750 16 17 18 19 20 16 C 0.000000 17 C 1.459631 0.000000 18 H 1.076111 2.153508 0.000000 19 H 2.170009 1.073236 2.411724 0.000000 20 C 1.510402 2.365419 2.168476 3.218126 0.000000 21 O 2.445308 3.532048 2.827525 4.352922 1.191401 22 C 2.368452 1.484979 3.174559 2.153283 2.301781 23 O 3.540705 2.441555 4.308352 2.816738 3.417901 21 22 23 21 O 0.000000 22 C 3.430858 0.000000 23 O 4.478092 1.191347 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320675 -0.779811 -0.845955 2 1 0 2.903512 -1.437633 -1.459372 3 6 0 2.583529 0.536955 -0.758008 4 1 0 3.372013 1.004153 -1.314342 5 6 0 1.166340 -1.276534 -0.107110 6 1 0 1.019807 -2.343286 -0.180933 7 6 0 1.187206 -0.813605 1.361849 8 6 0 1.489430 0.714931 1.467950 9 6 0 1.727220 1.321541 0.087612 10 1 0 1.869046 2.386635 0.082777 11 1 0 0.252745 -1.063767 1.847020 12 1 0 1.969147 -1.367679 1.863219 13 1 0 0.693141 1.238465 1.978739 14 1 0 2.397753 0.866393 2.040535 15 8 0 -2.260176 0.070889 0.349292 16 6 0 -0.520991 -0.715599 -1.002687 17 6 0 -0.510964 0.743600 -1.036730 18 1 0 -0.577777 -1.199849 -1.962006 19 1 0 -0.483738 1.209691 -2.003091 20 6 0 -1.661683 -1.091884 -0.086966 21 8 0 -2.019650 -2.171449 0.267768 22 6 0 -1.633397 1.207744 -0.182402 23 8 0 -2.007655 2.303416 0.098207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256290 0.7463255 0.5940992 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.1954832442 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.007256 0.002044 -0.005950 Ang= -1.10 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.561145165 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013294949 -0.003589725 0.001742320 2 1 -0.002970293 -0.000020131 -0.004045444 3 6 -0.012839641 0.006101417 0.001576245 4 1 -0.002933047 0.000628180 -0.004305592 5 6 -0.022643873 -0.023403082 -0.023198980 6 1 0.002110714 0.000529865 0.001669562 7 6 -0.012530051 0.006597680 -0.007164601 8 6 -0.014733754 -0.002320087 -0.007324258 9 6 -0.005192233 -0.010321859 -0.010459454 10 1 -0.008164201 -0.000685859 -0.005960764 11 1 0.000081794 0.001183164 0.000197757 12 1 0.000459334 -0.001460360 -0.001630957 13 1 -0.000218040 -0.000438023 -0.000140558 14 1 0.000668077 0.001413895 -0.000955932 15 8 0.001564014 -0.001439389 0.003691383 16 6 0.039402131 0.021705943 0.023752017 17 6 0.015049228 0.001990513 0.010608324 18 1 0.010742310 -0.006835918 0.006366742 19 1 0.010474138 0.008403241 0.005985685 20 6 0.008204194 -0.000517552 0.006435792 21 8 -0.001341879 -0.000974188 -0.001043670 22 6 0.011727444 0.002770242 0.006122791 23 8 -0.003621416 0.000682032 -0.001918407 ------------------------------------------------------------------- Cartesian Forces: Max 0.039402131 RMS 0.009795217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056761807 RMS 0.007274367 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04954 0.00060 0.00278 0.00308 0.00758 Eigenvalues --- 0.01188 0.01500 0.01679 0.01831 0.02152 Eigenvalues --- 0.02537 0.02877 0.03370 0.03540 0.03756 Eigenvalues --- 0.04009 0.04220 0.04464 0.04603 0.04712 Eigenvalues --- 0.04811 0.05006 0.05388 0.05585 0.06809 Eigenvalues --- 0.07043 0.07594 0.08181 0.08237 0.09164 Eigenvalues --- 0.09757 0.11787 0.12455 0.12673 0.13472 Eigenvalues --- 0.16925 0.17003 0.18007 0.20024 0.21758 Eigenvalues --- 0.22648 0.23487 0.24851 0.25500 0.25714 Eigenvalues --- 0.26328 0.29090 0.32844 0.36878 0.37215 Eigenvalues --- 0.37675 0.37927 0.38133 0.38156 0.38329 Eigenvalues --- 0.38387 0.38469 0.40194 0.40295 0.40459 Eigenvalues --- 0.62549 1.03345 1.04590 Eigenvectors required to have negative eigenvalues: R16 R8 D14 D11 D6 1 0.74930 0.49251 -0.11942 -0.10170 0.09865 D44 D7 R19 D86 D73 1 0.09710 0.09429 -0.08660 0.08409 -0.08397 RFO step: Lambda0=3.522765831D-02 Lambda=-5.11111896D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.04680088 RMS(Int)= 0.00169165 Iteration 2 RMS(Cart)= 0.00184660 RMS(Int)= 0.00088078 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00088078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02537 -0.00004 0.00000 0.00083 0.00083 2.02620 R2 2.54286 0.00967 0.00000 0.02738 0.02782 2.57068 R3 2.75480 -0.01011 0.00000 -0.05312 -0.05275 2.70205 R4 2.02605 0.00004 0.00000 0.00045 0.00045 2.02650 R5 2.71484 -0.00804 0.00000 -0.06165 -0.06159 2.65326 R6 2.03958 -0.00066 0.00000 -0.00203 -0.00203 2.03754 R7 2.91078 -0.00416 0.00000 -0.00949 -0.00958 2.90120 R8 3.76231 -0.05676 0.00000 -0.00708 -0.00652 3.75579 R9 2.95125 0.00208 0.00000 -0.00049 0.00001 2.95126 R10 2.04509 -0.00037 0.00000 -0.00171 -0.00171 2.04338 R11 2.04388 0.00002 0.00000 0.00062 0.00062 2.04449 R12 2.88445 -0.00258 0.00000 -0.01570 -0.01524 2.86921 R13 2.04324 -0.00005 0.00000 -0.00079 -0.00079 2.04245 R14 2.04915 0.00025 0.00000 0.00174 0.00174 2.05090 R15 2.03052 -0.00075 0.00000 -0.00218 -0.00218 2.02834 R16 4.85760 -0.05373 0.00000 0.19938 0.19840 5.05600 R17 2.60519 -0.00053 0.00000 -0.00576 -0.00624 2.59894 R18 2.65100 0.00139 0.00000 0.01494 0.01480 2.66580 R19 2.75830 -0.00353 0.00000 -0.05422 -0.05457 2.70373 R20 2.03356 -0.00121 0.00000 -0.00368 -0.00368 2.02987 R21 2.85425 -0.00201 0.00000 -0.00396 -0.00414 2.85010 R22 2.02812 -0.00103 0.00000 -0.00575 -0.00575 2.02237 R23 2.80620 -0.00381 0.00000 -0.02548 -0.02508 2.78112 R24 2.25142 0.00092 0.00000 0.00184 0.00184 2.25327 R25 2.25132 0.00187 0.00000 0.00229 0.00229 2.25361 A1 2.13150 0.00081 0.00000 -0.01718 -0.01732 2.11419 A2 2.10779 -0.00071 0.00000 -0.00198 -0.00217 2.10562 A3 2.04315 -0.00014 0.00000 0.01755 0.01703 2.06018 A4 2.13668 -0.00018 0.00000 -0.01632 -0.01617 2.12051 A5 2.04480 0.00106 0.00000 0.01689 0.01618 2.06098 A6 2.10111 -0.00091 0.00000 -0.00160 -0.00147 2.09963 A7 1.99283 0.00052 0.00000 0.02114 0.02036 2.01319 A8 1.95004 0.00786 0.00000 0.03739 0.03430 1.98434 A9 1.92528 -0.00806 0.00000 -0.03847 -0.03705 1.88824 A10 1.94348 0.00079 0.00000 0.01410 0.01361 1.95709 A11 1.70383 0.00699 0.00000 -0.00589 -0.00622 1.69761 A12 1.93456 -0.00940 0.00000 -0.03864 -0.03768 1.89688 A13 1.94074 0.00019 0.00000 0.01170 0.01061 1.95135 A14 1.92450 0.00134 0.00000 0.00118 0.00156 1.92606 A15 1.87330 -0.00222 0.00000 -0.00666 -0.00641 1.86689 A16 1.94216 -0.00026 0.00000 0.00042 0.00098 1.94313 A17 1.90709 0.00058 0.00000 -0.00591 -0.00588 1.90121 A18 1.87342 0.00031 0.00000 -0.00160 -0.00177 1.87165 A19 1.93658 0.00130 0.00000 0.01369 0.01312 1.94969 A20 1.94280 0.00036 0.00000 0.00293 0.00327 1.94607 A21 1.91207 -0.00041 0.00000 -0.00622 -0.00629 1.90578 A22 1.92785 -0.00042 0.00000 0.00190 0.00189 1.92973 A23 1.86660 -0.00131 0.00000 -0.01218 -0.01191 1.85469 A24 1.87530 0.00037 0.00000 -0.00135 -0.00144 1.87386 A25 1.99118 0.00553 0.00000 0.05029 0.04601 2.03719 A26 2.04882 0.00133 0.00000 0.02588 0.02317 2.07198 A27 1.70999 -0.00457 0.00000 -0.05731 -0.05568 1.65431 A28 2.00266 0.00186 0.00000 0.01696 0.01405 2.01672 A29 1.74218 -0.00667 0.00000 -0.06000 -0.05863 1.68355 A30 1.91327 -0.00095 0.00000 -0.01350 -0.01327 1.90000 A31 1.94939 -0.00039 0.00000 -0.01055 -0.01082 1.93857 A32 1.86119 0.01063 0.00000 0.04771 0.04793 1.90912 A33 1.89541 -0.00723 0.00000 -0.05794 -0.05867 1.83674 A34 1.87250 -0.00861 0.00000 -0.06188 -0.06211 1.81039 A35 2.01467 0.00098 0.00000 0.03440 0.03456 2.04922 A36 1.84251 -0.00062 0.00000 0.00493 0.00579 1.84830 A37 1.96982 0.00464 0.00000 0.02848 0.02510 1.99492 A38 1.79317 -0.00136 0.00000 -0.03500 -0.03597 1.75720 A39 1.84846 -0.00258 0.00000 -0.04400 -0.04218 1.80628 A40 1.91369 -0.00571 0.00000 -0.03183 -0.03146 1.88223 A41 2.04354 0.00212 0.00000 0.04054 0.03827 2.08181 A42 1.86906 0.00262 0.00000 0.01531 0.01430 1.88336 A43 1.98390 0.00354 0.00000 0.04053 0.03772 2.02163 A44 1.88556 0.00008 0.00000 -0.00364 -0.00391 1.88165 A45 2.14077 -0.00036 0.00000 0.00524 0.00532 2.14609 A46 2.25644 0.00030 0.00000 -0.00195 -0.00184 2.25460 A47 1.87807 -0.00166 0.00000 -0.00595 -0.00533 1.87275 A48 2.11260 -0.00084 0.00000 -0.00710 -0.00742 2.10517 A49 2.29217 0.00249 0.00000 0.01295 0.01265 2.30482 D1 0.02821 -0.00038 0.00000 0.00608 0.00624 0.03445 D2 3.13285 -0.00140 0.00000 -0.02602 -0.02564 3.10721 D3 -3.07221 0.00051 0.00000 0.05077 0.05038 -3.02183 D4 0.03243 -0.00051 0.00000 0.01867 0.01851 0.05094 D5 0.07776 0.00082 0.00000 0.04159 0.04139 0.11916 D6 2.30288 0.00921 0.00000 0.11161 0.11211 2.41498 D7 -1.82006 -0.00318 0.00000 0.06039 0.06064 -1.75941 D8 -3.10441 -0.00002 0.00000 -0.00284 -0.00290 -3.10731 D9 -0.87930 0.00838 0.00000 0.06718 0.06781 -0.81149 D10 1.28095 -0.00402 0.00000 0.01596 0.01635 1.29730 D11 0.83280 -0.00877 0.00000 -0.09843 -0.09962 0.73319 D12 -3.03458 0.00314 0.00000 0.02732 0.02802 -3.00656 D13 -0.99198 -0.00043 0.00000 -0.01543 -0.01498 -1.00697 D14 -2.34494 -0.00975 0.00000 -0.13018 -0.13143 -2.47637 D15 0.07085 0.00216 0.00000 -0.00442 -0.00379 0.06706 D16 2.11346 -0.00141 0.00000 -0.04718 -0.04680 2.06666 D17 0.82742 -0.00769 0.00000 -0.06754 -0.06814 0.75928 D18 2.99029 -0.00694 0.00000 -0.05790 -0.05815 2.93214 D19 -1.25753 -0.00712 0.00000 -0.06296 -0.06306 -1.32060 D20 3.07882 0.00017 0.00000 0.00370 0.00340 3.08222 D21 -1.04149 0.00092 0.00000 0.01335 0.01338 -1.02811 D22 0.99387 0.00074 0.00000 0.00828 0.00847 1.00234 D23 -1.32759 0.00395 0.00000 -0.01646 -0.01705 -1.34465 D24 0.83528 0.00470 0.00000 -0.00681 -0.00707 0.82821 D25 2.87064 0.00451 0.00000 -0.01188 -0.01198 2.85866 D26 -1.03688 0.00035 0.00000 -0.00309 -0.00314 -1.04001 D27 1.14465 0.00378 0.00000 0.03347 0.03173 1.17638 D28 -3.00436 0.00005 0.00000 -0.00267 -0.00157 -3.00593 D29 -3.11999 -0.00082 0.00000 -0.01003 -0.00998 -3.12997 D30 -0.93846 0.00262 0.00000 0.02653 0.02488 -0.91358 D31 1.19571 -0.00111 0.00000 -0.00961 -0.00842 1.18730 D32 1.13231 -0.00196 0.00000 -0.00989 -0.01000 1.12230 D33 -2.96935 0.00147 0.00000 0.02666 0.02487 -2.94448 D34 -0.83518 -0.00226 0.00000 -0.00948 -0.00843 -0.84361 D35 -0.03291 0.00104 0.00000 -0.01138 -0.01117 -0.04408 D36 2.12168 0.00169 0.00000 0.00304 0.00330 2.12499 D37 -2.08993 0.00211 0.00000 -0.00081 -0.00048 -2.09041 D38 -2.18571 -0.00063 0.00000 -0.02166 -0.02167 -2.20738 D39 -0.03112 0.00002 0.00000 -0.00724 -0.00719 -0.03831 D40 2.04044 0.00044 0.00000 -0.01108 -0.01097 2.02947 D41 2.03178 -0.00122 0.00000 -0.01621 -0.01639 2.01539 D42 -2.09681 -0.00057 0.00000 -0.00179 -0.00191 -2.09872 D43 -0.02525 -0.00015 0.00000 -0.00564 -0.00569 -0.03094 D44 -0.78158 0.00767 0.00000 0.09005 0.09139 -0.69019 D45 3.06616 -0.00363 0.00000 -0.03558 -0.03552 3.03065 D46 1.02295 0.00074 0.00000 0.00944 0.00923 1.03218 D47 -2.94473 0.00660 0.00000 0.07526 0.07635 -2.86838 D48 0.90302 -0.00471 0.00000 -0.05038 -0.05056 0.85246 D49 -1.14020 -0.00034 0.00000 -0.00535 -0.00581 -1.14601 D50 1.30290 0.00712 0.00000 0.08281 0.08381 1.38671 D51 -1.13254 -0.00418 0.00000 -0.04282 -0.04310 -1.17564 D52 3.10743 0.00018 0.00000 0.00220 0.00165 3.10908 D53 0.95398 0.00048 0.00000 0.00221 0.00247 0.95645 D54 -1.19903 -0.00008 0.00000 -0.00654 -0.00616 -1.20519 D55 2.93697 0.00049 0.00000 -0.01032 -0.00970 2.92727 D56 -1.07517 -0.00248 0.00000 -0.02073 -0.02123 -1.09640 D57 3.05501 -0.00304 0.00000 -0.02948 -0.02987 3.02515 D58 0.90782 -0.00248 0.00000 -0.03326 -0.03340 0.87442 D59 3.09890 -0.00075 0.00000 -0.00335 -0.00347 3.09543 D60 0.94590 -0.00131 0.00000 -0.01210 -0.01210 0.93379 D61 -1.20129 -0.00074 0.00000 -0.01588 -0.01564 -1.21693 D62 -0.00102 0.00078 0.00000 0.01145 0.01112 0.01010 D63 3.11235 0.00133 0.00000 -0.00061 -0.00123 3.11112 D64 -0.01019 0.00014 0.00000 -0.00670 -0.00625 -0.01644 D65 -3.12660 0.00052 0.00000 -0.00350 -0.00298 -3.12958 D66 0.00991 0.00081 0.00000 0.00873 0.00891 0.01882 D67 2.02663 -0.00222 0.00000 -0.04883 -0.04944 1.97719 D68 -2.00554 0.00677 0.00000 0.05395 0.05439 -1.95115 D69 -2.09690 0.00165 0.00000 0.02601 0.02555 -2.07135 D70 -0.08018 -0.00139 0.00000 -0.03155 -0.03280 -0.11298 D71 2.17084 0.00761 0.00000 0.07123 0.07103 2.24187 D72 1.99791 -0.00456 0.00000 -0.03821 -0.03809 1.95982 D73 -2.26856 -0.00760 0.00000 -0.09577 -0.09644 -2.36500 D74 -0.01754 0.00140 0.00000 0.00701 0.00739 -0.01015 D75 1.99201 0.00662 0.00000 0.01794 0.01799 2.01001 D76 -1.11888 0.00604 0.00000 0.03091 0.03122 -1.08766 D77 0.01188 -0.00138 0.00000 -0.01136 -0.01146 0.00042 D78 -3.09901 -0.00196 0.00000 0.00161 0.00176 -3.09725 D79 -2.20400 -0.00526 0.00000 -0.07776 -0.07904 -2.28305 D80 0.96829 -0.00584 0.00000 -0.06479 -0.06582 0.90247 D81 -1.91599 0.00192 0.00000 0.04703 0.04771 -1.86828 D82 1.19687 0.00141 0.00000 0.04292 0.04347 1.24034 D83 0.01745 -0.00100 0.00000 -0.00068 -0.00118 0.01627 D84 3.13031 -0.00151 0.00000 -0.00478 -0.00542 3.12489 D85 2.30226 0.00686 0.00000 0.09872 0.09941 2.40167 D86 -0.86806 0.00634 0.00000 0.09461 0.09516 -0.77290 Item Value Threshold Converged? Maximum Force 0.056762 0.000450 NO RMS Force 0.007274 0.000300 NO Maximum Displacement 0.220755 0.001800 NO RMS Displacement 0.046899 0.001200 NO Predicted change in Energy=-7.703592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.195167 -0.673473 -0.704637 2 1 0 2.875675 -1.265376 -1.284476 3 6 0 2.330617 0.677731 -0.624368 4 1 0 3.100397 1.196506 -1.161310 5 6 0 1.056860 -1.273131 -0.080794 6 1 0 1.009772 -2.348556 -0.142464 7 6 0 0.793778 -0.763355 1.343253 8 6 0 0.947676 0.787655 1.441838 9 6 0 1.378947 1.394476 0.118558 10 1 0 1.400882 2.467123 0.086439 11 1 0 -0.181105 -1.084348 1.683550 12 1 0 1.527701 -1.230496 1.986404 13 1 0 0.039086 1.254227 1.795306 14 1 0 1.731467 1.023852 2.154390 15 8 0 -2.464748 -0.298589 -0.024906 16 6 0 -0.539314 -0.887037 -1.200272 17 6 0 -0.714046 0.529078 -1.305823 18 1 0 -0.384860 -1.435489 -2.110859 19 1 0 -0.582541 1.003270 -2.256170 20 6 0 -1.691745 -1.384363 -0.364052 21 8 0 -1.926749 -2.491035 0.012529 22 6 0 -1.938341 0.889850 -0.573114 23 8 0 -2.470581 1.938339 -0.374142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072219 0.000000 3 C 1.360346 2.123321 0.000000 4 H 2.127160 2.475183 1.072378 0.000000 5 C 1.429864 2.181054 2.392444 3.382700 0.000000 6 H 2.127699 2.441120 3.336956 4.239838 1.078221 7 C 2.483108 3.389879 2.882731 3.928661 1.535250 8 C 2.880708 3.919809 2.488738 3.402609 2.564598 9 C 2.370713 3.359094 1.404044 2.154216 2.694366 10 H 3.334671 4.240987 2.138125 2.461645 3.759762 11 H 3.393954 4.264488 3.839291 4.905485 2.163587 12 H 2.827983 3.537924 3.331986 4.274554 2.120570 13 H 3.822881 4.886685 3.382053 4.256352 3.308043 14 H 3.357077 4.286674 2.863613 3.591329 3.275251 15 O 4.724127 5.571473 4.930323 5.873462 3.654392 16 C 2.787230 3.436914 3.319137 4.194063 1.987479 17 C 3.204851 4.013305 3.123532 3.875090 2.807982 18 H 3.035567 3.367927 3.748222 4.469458 2.495211 19 H 3.596440 4.248553 3.354884 3.847089 3.549915 20 C 3.966037 4.660758 4.527625 5.501011 2.765400 21 O 4.561584 5.123255 5.345267 6.344135 3.223961 22 C 4.421217 5.322197 4.274532 5.082213 3.727210 23 O 5.357237 6.298806 4.970237 5.675011 4.779376 6 7 8 9 10 6 H 0.000000 7 C 2.183317 0.000000 8 C 3.514213 1.561741 0.000000 9 C 3.770241 2.549223 1.518320 0.000000 10 H 4.836955 3.519111 2.205247 1.073351 0.000000 11 H 2.520068 1.081312 2.199311 3.320773 4.203141 12 H 2.459754 1.081900 2.169311 3.225129 4.159126 13 H 4.204430 2.201033 1.080816 2.150902 2.499165 14 H 4.143612 2.175158 1.085287 2.099106 2.543371 15 O 4.035898 3.564527 3.869871 4.202505 4.754435 16 C 2.377954 2.874361 3.463593 3.259500 4.082937 17 C 3.550455 3.310819 3.221464 2.675518 3.188626 18 H 2.579393 3.711043 4.397690 4.011237 4.821553 19 H 4.270592 4.239229 4.007907 3.104805 3.400684 20 C 2.876972 3.078695 3.865933 4.169413 4.959962 21 O 2.944058 3.486685 4.588579 5.102555 5.971760 22 C 4.400467 3.724248 3.521302 3.425997 3.751428 23 O 5.526663 4.572159 4.038112 3.918853 3.934460 11 12 13 14 15 11 H 0.000000 12 H 1.741579 0.000000 13 H 2.351575 2.902816 0.000000 14 H 2.885157 2.269763 1.745327 0.000000 15 O 2.958253 4.566560 3.463177 4.909827 0.000000 16 C 2.912675 3.813846 3.727337 4.479029 2.331320 17 C 3.438535 4.354342 3.272621 4.265960 2.321797 18 H 3.816066 4.526309 4.761557 5.359062 3.157480 19 H 4.476684 5.238537 4.106562 4.980773 3.196260 20 C 2.562170 3.989129 3.823709 4.884714 1.375302 21 O 2.796132 4.173532 4.590184 5.506773 2.257800 22 C 3.475323 4.802129 3.106831 4.574355 1.410682 23 O 4.314213 5.621384 3.387174 4.988685 2.264033 16 17 18 19 20 16 C 0.000000 17 C 1.430753 0.000000 18 H 1.074162 2.148481 0.000000 19 H 2.165652 1.070192 2.451069 0.000000 20 C 1.508209 2.346078 2.182178 3.242103 0.000000 21 O 2.443087 3.511379 2.828493 4.377677 1.192377 22 C 2.346898 1.471706 3.191421 2.164194 2.297076 23 O 3.520658 2.437101 4.330027 2.825080 3.412775 21 22 23 21 O 0.000000 22 C 3.431252 0.000000 23 O 4.479355 1.192560 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.277722 -0.772244 -0.837049 2 1 0 2.825665 -1.405028 -1.507122 3 6 0 2.563994 0.553261 -0.729222 4 1 0 3.322974 1.013287 -1.331153 5 6 0 1.155075 -1.278703 -0.110638 6 1 0 0.987491 -2.339984 -0.200968 7 6 0 1.101037 -0.806782 1.349281 8 6 0 1.428764 0.714612 1.479632 9 6 0 1.778654 1.330805 0.136806 10 1 0 1.911079 2.395956 0.136661 11 1 0 0.139384 -1.040754 1.784847 12 1 0 1.845420 -1.373962 1.892152 13 1 0 0.617875 1.255975 1.946052 14 1 0 2.304701 0.838310 2.108346 15 8 0 -2.216674 0.047748 0.365194 16 6 0 -0.501119 -0.683224 -1.033948 17 6 0 -0.534388 0.746571 -1.074353 18 1 0 -0.503857 -1.204684 -1.973042 19 1 0 -0.455210 1.245493 -2.017814 20 6 0 -1.604201 -1.095729 -0.091746 21 8 0 -1.914170 -2.187797 0.273040 22 6 0 -1.628218 1.198684 -0.199684 23 8 0 -2.021585 2.286536 0.090212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216712 0.7660752 0.6082254 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.7541904091 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002101 0.003699 -0.003370 Ang= -0.62 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.569082360 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008894474 -0.006249287 0.002434830 2 1 -0.003152247 0.000261893 -0.004096369 3 6 -0.008334029 0.007601313 0.000703220 4 1 -0.003428012 0.000404992 -0.004522181 5 6 -0.012585425 -0.017684960 -0.015149002 6 1 0.001098778 0.000184819 0.001224299 7 6 -0.009224079 0.006127606 -0.005133751 8 6 -0.012425761 -0.002037285 -0.006041303 9 6 -0.000355636 -0.006872215 -0.004965510 10 1 -0.006050641 -0.000185004 -0.004764644 11 1 0.000429865 0.001053499 0.000711862 12 1 0.000046882 -0.001177947 -0.000957561 13 1 -0.000487705 -0.000490155 0.000022390 14 1 -0.000087965 0.001280276 -0.000310608 15 8 0.002243602 -0.000602472 0.003379946 16 6 0.024921360 0.016604552 0.012654518 17 6 0.006925354 -0.002244897 0.003208558 18 1 0.009232995 -0.005635245 0.005969224 19 1 0.010180654 0.008278920 0.006083925 20 6 0.005496386 -0.001560604 0.005764587 21 8 -0.001164285 -0.000413348 -0.001664504 22 6 0.008378081 0.003722773 0.008121441 23 8 -0.002763698 -0.000367226 -0.002673368 ------------------------------------------------------------------- Cartesian Forces: Max 0.024921360 RMS 0.006841958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037825942 RMS 0.005201729 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05686 0.00056 0.00252 0.00322 0.00836 Eigenvalues --- 0.01190 0.01505 0.01692 0.02016 0.02314 Eigenvalues --- 0.02556 0.02866 0.03345 0.03475 0.03824 Eigenvalues --- 0.03989 0.04217 0.04443 0.04594 0.04686 Eigenvalues --- 0.04797 0.05038 0.05372 0.05575 0.06735 Eigenvalues --- 0.07059 0.07447 0.08175 0.08217 0.09148 Eigenvalues --- 0.09581 0.11772 0.12373 0.12639 0.13398 Eigenvalues --- 0.16842 0.16879 0.17950 0.19993 0.21689 Eigenvalues --- 0.22644 0.23415 0.24832 0.25479 0.25601 Eigenvalues --- 0.26301 0.29063 0.32836 0.36877 0.37215 Eigenvalues --- 0.37665 0.37927 0.38132 0.38154 0.38328 Eigenvalues --- 0.38386 0.38469 0.40182 0.40294 0.40413 Eigenvalues --- 0.62387 1.03345 1.04588 Eigenvectors required to have negative eigenvalues: R16 R8 D14 D11 D6 1 0.69330 0.53898 -0.12842 -0.11215 0.11063 D44 D86 R19 D73 D7 1 0.10686 0.09708 -0.09631 -0.09409 0.08973 RFO step: Lambda0=1.565456247D-02 Lambda=-3.58663555D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.05966046 RMS(Int)= 0.00251839 Iteration 2 RMS(Cart)= 0.00260422 RMS(Int)= 0.00141118 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00141118 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02620 0.00007 0.00000 0.00125 0.00125 2.02745 R2 2.57068 0.01014 0.00000 0.04378 0.04462 2.61530 R3 2.70205 -0.00722 0.00000 -0.07234 -0.07118 2.63087 R4 2.02650 0.00000 0.00000 0.00029 0.00029 2.02679 R5 2.65326 -0.00472 0.00000 -0.06483 -0.06515 2.58811 R6 2.03754 -0.00030 0.00000 -0.00355 -0.00355 2.03399 R7 2.90120 -0.00129 0.00000 -0.00827 -0.00761 2.89359 R8 3.75579 -0.03771 0.00000 0.06553 0.06627 3.82206 R9 2.95126 0.00144 0.00000 -0.00320 -0.00241 2.94885 R10 2.04338 -0.00048 0.00000 -0.00319 -0.00319 2.04019 R11 2.04449 -0.00003 0.00000 0.00111 0.00111 2.04560 R12 2.86921 -0.00051 0.00000 -0.01035 -0.01039 2.85882 R13 2.04245 0.00021 0.00000 0.00044 0.00044 2.04288 R14 2.05090 0.00001 0.00000 0.00093 0.00093 2.05183 R15 2.02834 -0.00017 0.00000 -0.00078 -0.00078 2.02756 R16 5.05600 -0.03783 0.00000 0.07570 0.07415 5.13015 R17 2.59894 -0.00026 0.00000 -0.00308 -0.00399 2.59495 R18 2.66580 0.00099 0.00000 0.01163 0.01107 2.67687 R19 2.70373 -0.00238 0.00000 -0.07336 -0.07379 2.62994 R20 2.02987 -0.00086 0.00000 -0.00603 -0.00603 2.02384 R21 2.85010 -0.00057 0.00000 -0.00483 -0.00486 2.84524 R22 2.02237 -0.00048 0.00000 -0.00696 -0.00696 2.01541 R23 2.78112 -0.00118 0.00000 -0.01709 -0.01653 2.76459 R24 2.25327 0.00009 0.00000 0.00059 0.00059 2.25385 R25 2.25361 0.00046 0.00000 0.00091 0.00091 2.25452 A1 2.11419 0.00079 0.00000 -0.01902 -0.01984 2.09435 A2 2.10562 -0.00056 0.00000 -0.00384 -0.00485 2.10077 A3 2.06018 -0.00033 0.00000 0.01769 0.01751 2.07770 A4 2.12051 -0.00004 0.00000 -0.02081 -0.02061 2.09989 A5 2.06098 0.00028 0.00000 0.01669 0.01531 2.07629 A6 2.09963 -0.00030 0.00000 0.00118 0.00137 2.10100 A7 2.01319 0.00026 0.00000 0.03271 0.03025 2.04344 A8 1.98434 0.00553 0.00000 0.04985 0.04379 2.02814 A9 1.88824 -0.00628 0.00000 -0.07448 -0.07242 1.81581 A10 1.95709 0.00068 0.00000 0.02480 0.02301 1.98010 A11 1.69761 0.00517 0.00000 0.00038 0.00065 1.69826 A12 1.89688 -0.00683 0.00000 -0.05699 -0.05567 1.84122 A13 1.95135 0.00030 0.00000 0.01152 0.01099 1.96233 A14 1.92606 0.00123 0.00000 0.00694 0.00698 1.93304 A15 1.86689 -0.00155 0.00000 -0.00932 -0.00907 1.85782 A16 1.94313 -0.00063 0.00000 -0.00316 -0.00262 1.94051 A17 1.90121 0.00057 0.00000 -0.00181 -0.00214 1.89907 A18 1.87165 0.00003 0.00000 -0.00530 -0.00537 1.86629 A19 1.94969 0.00106 0.00000 0.01501 0.01358 1.96327 A20 1.94607 0.00012 0.00000 0.00358 0.00430 1.95036 A21 1.90578 -0.00036 0.00000 -0.00743 -0.00741 1.89837 A22 1.92973 -0.00020 0.00000 0.00063 0.00103 1.93076 A23 1.85469 -0.00083 0.00000 -0.00883 -0.00846 1.84623 A24 1.87386 0.00012 0.00000 -0.00455 -0.00476 1.86910 A25 2.03719 0.00382 0.00000 0.05307 0.04722 2.08441 A26 2.07198 0.00061 0.00000 0.02223 0.01882 2.09081 A27 1.65431 -0.00345 0.00000 -0.06080 -0.05880 1.59551 A28 2.01672 0.00101 0.00000 0.01032 0.00702 2.02374 A29 1.68355 -0.00471 0.00000 -0.05367 -0.05175 1.63180 A30 1.90000 -0.00097 0.00000 -0.02916 -0.02942 1.87058 A31 1.93857 0.00004 0.00000 -0.01156 -0.01211 1.92645 A32 1.90912 0.00742 0.00000 0.03727 0.03717 1.94630 A33 1.83674 -0.00577 0.00000 -0.07684 -0.07692 1.75982 A34 1.81039 -0.00658 0.00000 -0.07349 -0.07355 1.73683 A35 2.04922 0.00158 0.00000 0.05621 0.05569 2.10491 A36 1.84830 -0.00007 0.00000 0.01129 0.01195 1.86025 A37 1.99492 0.00273 0.00000 0.02969 0.02338 2.01830 A38 1.75720 -0.00044 0.00000 -0.01039 -0.01156 1.74565 A39 1.80628 -0.00296 0.00000 -0.08132 -0.07857 1.72771 A40 1.88223 -0.00471 0.00000 -0.06098 -0.06055 1.82168 A41 2.08181 0.00204 0.00000 0.05623 0.05260 2.13442 A42 1.88336 0.00141 0.00000 0.01469 0.01335 1.89670 A43 2.02163 0.00282 0.00000 0.04948 0.04213 2.06376 A44 1.88165 -0.00021 0.00000 -0.00711 -0.00711 1.87454 A45 2.14609 0.00006 0.00000 0.00551 0.00542 2.15150 A46 2.25460 0.00015 0.00000 0.00103 0.00101 2.25561 A47 1.87275 -0.00117 0.00000 -0.00731 -0.00636 1.86639 A48 2.10517 -0.00028 0.00000 -0.00284 -0.00334 2.10183 A49 2.30482 0.00145 0.00000 0.01024 0.00977 2.31459 D1 0.03445 -0.00032 0.00000 -0.00175 -0.00147 0.03297 D2 3.10721 -0.00147 0.00000 -0.05058 -0.04971 3.05750 D3 -3.02183 0.00108 0.00000 0.06723 0.06687 -2.95496 D4 0.05094 -0.00007 0.00000 0.01840 0.01863 0.06957 D5 0.11916 0.00096 0.00000 0.03967 0.03907 0.15823 D6 2.41498 0.00789 0.00000 0.16061 0.16179 2.57678 D7 -1.75941 -0.00165 0.00000 0.06781 0.06824 -1.69117 D8 -3.10731 -0.00036 0.00000 -0.02974 -0.03029 -3.13760 D9 -0.81149 0.00657 0.00000 0.09120 0.09244 -0.71905 D10 1.29730 -0.00297 0.00000 -0.00160 -0.00111 1.29619 D11 0.73319 -0.00731 0.00000 -0.12516 -0.12638 0.60681 D12 -3.00656 0.00234 0.00000 0.02452 0.02528 -2.98128 D13 -1.00697 -0.00082 0.00000 -0.04153 -0.04108 -1.04805 D14 -2.47637 -0.00844 0.00000 -0.17430 -0.17555 -2.65192 D15 0.06706 0.00121 0.00000 -0.02462 -0.02389 0.04317 D16 2.06666 -0.00195 0.00000 -0.09067 -0.09025 1.97640 D17 0.75928 -0.00580 0.00000 -0.09054 -0.09178 0.66750 D18 2.93214 -0.00550 0.00000 -0.08115 -0.08182 2.85032 D19 -1.32060 -0.00570 0.00000 -0.08907 -0.08969 -1.41029 D20 3.08222 0.00059 0.00000 0.02978 0.02955 3.11177 D21 -1.02811 0.00090 0.00000 0.03917 0.03951 -0.98860 D22 1.00234 0.00070 0.00000 0.03124 0.03164 1.03398 D23 -1.34465 0.00343 0.00000 0.01211 0.01124 -1.33341 D24 0.82821 0.00373 0.00000 0.02150 0.02120 0.84941 D25 2.85866 0.00353 0.00000 0.01357 0.01332 2.87198 D26 -1.04001 -0.00042 0.00000 -0.00517 -0.00602 -1.04603 D27 1.17638 0.00228 0.00000 0.03645 0.03321 1.20959 D28 -3.00593 -0.00022 0.00000 0.00217 0.00238 -3.00354 D29 -3.12997 -0.00093 0.00000 -0.01655 -0.01640 3.13681 D30 -0.91358 0.00176 0.00000 0.02507 0.02283 -0.89075 D31 1.18730 -0.00073 0.00000 -0.00921 -0.00800 1.17930 D32 1.12230 -0.00184 0.00000 -0.02634 -0.02516 1.09714 D33 -2.94448 0.00085 0.00000 0.01527 0.01407 -2.93041 D34 -0.84361 -0.00164 0.00000 -0.01901 -0.01676 -0.86037 D35 -0.04408 0.00063 0.00000 -0.00615 -0.00631 -0.05039 D36 2.12499 0.00126 0.00000 0.00859 0.00871 2.13370 D37 -2.09041 0.00125 0.00000 0.00042 0.00073 -2.08968 D38 -2.20738 -0.00073 0.00000 -0.02139 -0.02173 -2.22911 D39 -0.03831 -0.00010 0.00000 -0.00665 -0.00671 -0.04502 D40 2.02947 -0.00011 0.00000 -0.01482 -0.01469 2.01478 D41 2.01539 -0.00074 0.00000 -0.01186 -0.01229 2.00311 D42 -2.09872 -0.00011 0.00000 0.00288 0.00274 -2.09598 D43 -0.03094 -0.00012 0.00000 -0.00530 -0.00524 -0.03618 D44 -0.69019 0.00631 0.00000 0.11328 0.11475 -0.57544 D45 3.03065 -0.00285 0.00000 -0.03514 -0.03463 2.99602 D46 1.03218 0.00064 0.00000 0.02612 0.02609 1.05827 D47 -2.86838 0.00552 0.00000 0.09713 0.09817 -2.77021 D48 0.85246 -0.00364 0.00000 -0.05129 -0.05121 0.80125 D49 -1.14601 -0.00015 0.00000 0.00997 0.00952 -1.13650 D50 1.38671 0.00594 0.00000 0.10715 0.10799 1.49470 D51 -1.17564 -0.00322 0.00000 -0.04126 -0.04138 -1.21702 D52 3.10908 0.00028 0.00000 0.01999 0.01934 3.12842 D53 0.95645 0.00080 0.00000 0.00691 0.00614 0.96259 D54 -1.20519 -0.00011 0.00000 -0.01902 -0.01834 -1.22353 D55 2.92727 0.00056 0.00000 -0.00212 -0.00311 2.92416 D56 -1.09640 -0.00178 0.00000 -0.02844 -0.02838 -1.12478 D57 3.02515 -0.00268 0.00000 -0.05437 -0.05286 2.97229 D58 0.87442 -0.00201 0.00000 -0.03746 -0.03763 0.83679 D59 3.09543 -0.00042 0.00000 -0.00572 -0.00594 3.08949 D60 0.93379 -0.00133 0.00000 -0.03165 -0.03042 0.90337 D61 -1.21693 -0.00066 0.00000 -0.01474 -0.01519 -1.23212 D62 0.01010 0.00065 0.00000 0.01959 0.01892 0.02902 D63 3.11112 0.00077 0.00000 0.00586 0.00494 3.11606 D64 -0.01644 0.00022 0.00000 -0.00756 -0.00701 -0.02345 D65 -3.12958 0.00011 0.00000 -0.01051 -0.00960 -3.13918 D66 0.01882 0.00076 0.00000 0.01454 0.01475 0.03356 D67 1.97719 -0.00228 0.00000 -0.06788 -0.06880 1.90839 D68 -1.95115 0.00567 0.00000 0.08138 0.08203 -1.86911 D69 -2.07135 0.00139 0.00000 0.04730 0.04731 -2.02404 D70 -0.11298 -0.00166 0.00000 -0.03512 -0.03623 -0.14921 D71 2.24187 0.00630 0.00000 0.11414 0.11460 2.35647 D72 1.95982 -0.00354 0.00000 -0.04789 -0.04786 1.91196 D73 -2.36500 -0.00659 0.00000 -0.13031 -0.13140 -2.49640 D74 -0.01015 0.00137 0.00000 0.01895 0.01943 0.00928 D75 2.01001 0.00415 0.00000 -0.00938 -0.00954 2.00046 D76 -1.08766 0.00403 0.00000 0.00536 0.00543 -1.08223 D77 0.00042 -0.00127 0.00000 -0.02396 -0.02401 -0.02360 D78 -3.09725 -0.00139 0.00000 -0.00921 -0.00904 -3.10629 D79 -2.28305 -0.00542 0.00000 -0.13147 -0.13281 -2.41585 D80 0.90247 -0.00554 0.00000 -0.11673 -0.11783 0.78464 D81 -1.86828 0.00094 0.00000 0.02444 0.02534 -1.84294 D82 1.24034 0.00102 0.00000 0.02750 0.02802 1.26836 D83 0.01627 -0.00103 0.00000 -0.00799 -0.00860 0.00767 D84 3.12489 -0.00095 0.00000 -0.00493 -0.00592 3.11897 D85 2.40167 0.00625 0.00000 0.13956 0.14120 2.54287 D86 -0.77290 0.00632 0.00000 0.14262 0.14388 -0.62902 Item Value Threshold Converged? Maximum Force 0.037826 0.000450 NO RMS Force 0.005202 0.000300 NO Maximum Displacement 0.203804 0.001800 NO RMS Displacement 0.059685 0.001200 NO Predicted change in Energy=-1.339758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154358 -0.696175 -0.708240 2 1 0 2.780897 -1.263345 -1.369180 3 6 0 2.290160 0.679242 -0.636614 4 1 0 2.999066 1.186515 -1.261473 5 6 0 1.083052 -1.304248 -0.059576 6 1 0 1.010057 -2.375611 -0.132796 7 6 0 0.739765 -0.763709 1.331327 8 6 0 0.894321 0.786398 1.422627 9 6 0 1.414477 1.392685 0.137918 10 1 0 1.411058 2.464524 0.089463 11 1 0 -0.250033 -1.075302 1.629313 12 1 0 1.436114 -1.225032 2.019845 13 1 0 -0.027883 1.263880 1.722983 14 1 0 1.635956 1.019489 2.180628 15 8 0 -2.368089 -0.296477 0.053965 16 6 0 -0.511266 -0.857932 -1.221316 17 6 0 -0.697936 0.517266 -1.325389 18 1 0 -0.298118 -1.446515 -2.090291 19 1 0 -0.507698 1.051349 -2.228722 20 6 0 -1.615355 -1.375894 -0.338339 21 8 0 -1.818901 -2.488146 0.041096 22 6 0 -1.869083 0.892286 -0.532907 23 8 0 -2.390926 1.941611 -0.309438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072881 0.000000 3 C 1.383960 2.133335 0.000000 4 H 2.136380 2.461912 1.072531 0.000000 5 C 1.392198 2.144624 2.392554 3.364456 0.000000 6 H 2.112124 2.429332 3.350317 4.233062 1.076340 7 C 2.483036 3.421782 2.891128 3.953533 1.531221 8 C 2.885535 3.943958 2.490046 3.434304 2.569698 9 C 2.372076 3.345586 1.369570 2.124082 2.724389 10 H 3.343478 4.230970 2.118311 2.445426 3.785953 11 H 3.374758 4.267652 3.829547 4.901949 2.163765 12 H 2.870194 3.646285 3.378229 4.361815 2.110667 13 H 3.809834 4.882375 3.358992 4.251516 3.317676 14 H 3.399677 4.373026 2.912147 3.705945 3.274747 15 O 4.603611 5.428832 4.809179 5.721538 3.597064 16 C 2.719368 3.320325 3.248502 4.062488 2.022545 17 C 3.160521 3.908295 3.070728 3.757633 2.844665 18 H 2.913367 3.167630 3.651192 4.300140 2.460015 19 H 3.528774 4.112356 3.240568 3.640225 3.575545 20 C 3.848322 4.516894 4.423302 5.358265 2.713714 21 O 4.422606 4.964589 5.232209 6.197792 3.135774 22 C 4.329206 5.193112 4.165987 4.931152 3.709974 23 O 5.270347 6.175965 4.859340 5.525265 4.760941 6 7 8 9 10 6 H 0.000000 7 C 2.194297 0.000000 8 C 3.525768 1.560466 0.000000 9 C 3.799592 2.555288 1.512821 0.000000 10 H 4.861801 3.523400 2.204644 1.072939 0.000000 11 H 2.526590 1.079623 2.195038 3.329537 4.202468 12 H 2.477744 1.082487 2.167040 3.224060 4.164112 13 H 4.215108 2.203133 1.081047 2.146957 2.486058 14 H 4.155765 2.168932 1.085780 2.088299 2.551798 15 O 3.971089 3.392450 3.699888 4.143443 4.680421 16 C 2.408869 2.844283 3.416128 3.259031 4.056130 17 C 3.564865 3.281162 3.187367 2.714759 3.200231 18 H 2.531072 3.640177 4.329943 3.994866 4.792582 19 H 4.294245 4.186233 3.920231 3.067939 3.324556 20 C 2.816820 2.951126 3.751663 4.131796 4.908259 21 O 2.836530 3.344421 4.471335 5.052223 5.913029 22 C 4.373636 3.608847 3.386994 3.388536 3.690340 23 O 5.498754 4.451078 3.889397 3.870729 3.858451 11 12 13 14 15 11 H 0.000000 12 H 1.737246 0.000000 13 H 2.351574 2.902775 0.000000 14 H 2.872116 2.259129 1.742851 0.000000 15 O 2.752172 4.381650 3.270611 4.720894 0.000000 16 C 2.870815 3.798971 3.661235 4.439425 2.321500 17 C 3.386320 4.333632 3.209202 4.241631 2.313915 18 H 3.738390 4.466523 4.686184 5.297411 3.194558 19 H 4.412876 5.197176 3.986397 4.902921 3.238571 20 C 2.413734 3.859437 3.706416 4.759630 1.373189 21 O 2.641952 4.013231 4.484884 5.368159 2.259465 22 C 3.341844 4.682297 2.935496 4.434496 1.416539 23 O 4.176595 5.486294 3.189674 4.823538 2.267515 16 17 18 19 20 16 C 0.000000 17 C 1.391707 0.000000 18 H 1.070971 2.145080 0.000000 19 H 2.158757 1.066510 2.510461 0.000000 20 C 1.505639 2.323786 2.193043 3.269856 0.000000 21 O 2.441555 3.486595 2.817904 4.404469 1.192688 22 C 2.319663 1.462960 3.219218 2.180472 2.290605 23 O 3.493148 2.434569 4.362417 2.832448 3.407078 21 22 23 21 O 0.000000 22 C 3.429186 0.000000 23 O 4.480271 1.193039 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.225256 -0.795441 -0.795301 2 1 0 2.728461 -1.402047 -1.523235 3 6 0 2.512089 0.555307 -0.702827 4 1 0 3.214149 1.006998 -1.376185 5 6 0 1.155565 -1.310556 -0.068230 6 1 0 0.963109 -2.365518 -0.160550 7 6 0 0.993255 -0.784249 1.360509 8 6 0 1.318925 0.737545 1.475125 9 6 0 1.787454 1.329340 0.164062 10 1 0 1.893741 2.396776 0.142086 11 1 0 0.005465 -1.001350 1.738297 12 1 0 1.693590 -1.338095 1.972527 13 1 0 0.482123 1.297734 1.868332 14 1 0 2.143899 0.866956 2.169091 15 8 0 -2.146155 0.045225 0.378274 16 6 0 -0.476801 -0.662670 -1.071382 17 6 0 -0.524622 0.727182 -1.124978 18 1 0 -0.403359 -1.240731 -1.969954 19 1 0 -0.357581 1.268629 -2.028514 20 6 0 -1.549125 -1.092663 -0.105890 21 8 0 -1.836088 -2.189903 0.263192 22 6 0 -1.576335 1.194839 -0.221956 23 8 0 -1.962452 2.284533 0.072698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2145056 0.8038364 0.6325601 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.2267182647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.37D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.003479 0.007094 -0.000122 Ang= 0.91 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.582672793 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002292819 -0.006061783 -0.000062872 2 1 -0.002587508 0.000373154 -0.002985213 3 6 -0.002912698 0.005556146 -0.001789660 4 1 -0.003075268 0.000093962 -0.003429689 5 6 0.002919306 -0.012204280 0.000675133 6 1 -0.001329217 0.000042505 -0.000056167 7 6 -0.006327637 0.004642002 -0.003479120 8 6 -0.007943262 -0.001358268 -0.003904654 9 6 0.000582386 -0.001263164 0.000008404 10 1 -0.003201700 0.000053496 -0.002999605 11 1 0.000894365 0.000558934 0.001438629 12 1 0.000009410 -0.000686004 -0.000493325 13 1 -0.000709085 -0.000742713 -0.000137633 14 1 -0.000803327 0.001131491 0.000365798 15 8 0.002308047 0.001360159 0.002032610 16 6 0.003293238 0.006443751 -0.001614434 17 6 -0.001602795 -0.001894395 -0.004429303 18 1 0.008350913 -0.003452767 0.005004108 19 1 0.009428297 0.007190925 0.005990341 20 6 0.004257790 -0.002730826 0.005253830 21 8 -0.001927965 0.000028816 -0.002994517 22 6 0.003802947 0.004601814 0.010721648 23 8 -0.001133419 -0.001682955 -0.003114310 ------------------------------------------------------------------- Cartesian Forces: Max 0.012204280 RMS 0.003935815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020033721 RMS 0.002763621 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06106 -0.00092 0.00090 0.00300 0.00826 Eigenvalues --- 0.01192 0.01499 0.01687 0.02043 0.02407 Eigenvalues --- 0.02539 0.02849 0.03293 0.03441 0.03847 Eigenvalues --- 0.03952 0.04236 0.04457 0.04597 0.04660 Eigenvalues --- 0.04765 0.05105 0.05366 0.05614 0.06679 Eigenvalues --- 0.07110 0.07294 0.08166 0.08210 0.09120 Eigenvalues --- 0.09373 0.11750 0.12218 0.12558 0.13249 Eigenvalues --- 0.16665 0.16790 0.17873 0.19934 0.21627 Eigenvalues --- 0.22638 0.23278 0.24802 0.25412 0.25463 Eigenvalues --- 0.26273 0.29041 0.32825 0.36877 0.37214 Eigenvalues --- 0.37649 0.37926 0.38131 0.38150 0.38327 Eigenvalues --- 0.38385 0.38469 0.40159 0.40291 0.40364 Eigenvalues --- 0.62248 1.03345 1.04585 Eigenvectors required to have negative eigenvalues: R16 R8 D14 D11 D6 1 0.64239 0.57663 -0.13084 -0.11869 0.11719 D44 D86 D73 D85 D9 1 0.11275 0.11047 -0.10459 0.09588 0.09417 RFO step: Lambda0=1.609095443D-03 Lambda=-2.24766577D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.05775462 RMS(Int)= 0.00195091 Iteration 2 RMS(Cart)= 0.00286543 RMS(Int)= 0.00059609 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00059609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00013 0.00000 0.00038 0.00038 2.02784 R2 2.61530 0.00839 0.00000 0.01452 0.01513 2.63043 R3 2.63087 -0.00146 0.00000 -0.02224 -0.02146 2.60941 R4 2.02679 0.00001 0.00000 0.00018 0.00018 2.02697 R5 2.58811 0.00084 0.00000 -0.00485 -0.00505 2.58307 R6 2.03399 0.00005 0.00000 -0.00327 -0.00327 2.03072 R7 2.89359 0.00079 0.00000 -0.00599 -0.00544 2.88814 R8 3.82206 -0.01155 0.00000 0.13316 0.13334 3.95540 R9 2.94885 0.00118 0.00000 -0.00198 -0.00200 2.94685 R10 2.04019 -0.00058 0.00000 -0.00183 -0.00183 2.03836 R11 2.04560 -0.00002 0.00000 0.00141 0.00141 2.04701 R12 2.85882 0.00106 0.00000 -0.00076 -0.00133 2.85749 R13 2.04288 0.00024 0.00000 0.00101 0.00101 2.04389 R14 2.05183 -0.00005 0.00000 -0.00047 -0.00047 2.05136 R15 2.02756 0.00020 0.00000 0.00067 0.00067 2.02823 R16 5.13015 -0.02003 0.00000 -0.21767 -0.21816 4.91199 R17 2.59495 0.00122 0.00000 0.00713 0.00716 2.60211 R18 2.67687 -0.00017 0.00000 -0.00917 -0.00925 2.66762 R19 2.62994 0.00212 0.00000 -0.01602 -0.01651 2.61343 R20 2.02384 -0.00050 0.00000 -0.00472 -0.00472 2.01912 R21 2.84524 0.00032 0.00000 -0.00910 -0.00898 2.83626 R22 2.01541 0.00021 0.00000 -0.00262 -0.00262 2.01279 R23 2.76459 0.00175 0.00000 0.00719 0.00710 2.77169 R24 2.25385 -0.00065 0.00000 -0.00108 -0.00108 2.25277 R25 2.25452 -0.00157 0.00000 -0.00132 -0.00132 2.25319 A1 2.09435 0.00078 0.00000 -0.00633 -0.00715 2.08720 A2 2.10077 -0.00009 0.00000 -0.00197 -0.00289 2.09788 A3 2.07770 -0.00086 0.00000 0.00159 0.00226 2.07995 A4 2.09989 0.00005 0.00000 -0.00786 -0.00806 2.09183 A5 2.07629 0.00000 0.00000 0.00372 0.00355 2.07984 A6 2.10100 -0.00012 0.00000 0.00044 0.00027 2.10127 A7 2.04344 0.00014 0.00000 0.02178 0.02046 2.06390 A8 2.02814 0.00317 0.00000 0.02348 0.02102 2.04916 A9 1.81581 -0.00441 0.00000 -0.06088 -0.06056 1.75525 A10 1.98010 0.00059 0.00000 0.02015 0.01888 1.99898 A11 1.69826 0.00276 0.00000 0.00746 0.00800 1.70626 A12 1.84122 -0.00392 0.00000 -0.03885 -0.03869 1.80252 A13 1.96233 0.00059 0.00000 0.00468 0.00567 1.96801 A14 1.93304 0.00117 0.00000 0.00649 0.00597 1.93901 A15 1.85782 -0.00115 0.00000 -0.00548 -0.00556 1.85226 A16 1.94051 -0.00100 0.00000 -0.00559 -0.00578 1.93473 A17 1.89907 0.00053 0.00000 0.00391 0.00351 1.90258 A18 1.86629 -0.00020 0.00000 -0.00449 -0.00433 1.86196 A19 1.96327 0.00100 0.00000 0.00226 0.00202 1.96529 A20 1.95036 -0.00013 0.00000 0.00002 0.00008 1.95045 A21 1.89837 -0.00050 0.00000 -0.00131 -0.00126 1.89711 A22 1.93076 -0.00017 0.00000 -0.00314 -0.00286 1.92790 A23 1.84623 -0.00025 0.00000 0.00662 0.00648 1.85271 A24 1.86910 -0.00003 0.00000 -0.00442 -0.00445 1.86465 A25 2.08441 0.00164 0.00000 0.01303 0.01226 2.09667 A26 2.09081 0.00014 0.00000 0.00192 0.00208 2.09289 A27 1.59551 -0.00177 0.00000 0.00040 0.00018 1.59569 A28 2.02374 0.00054 0.00000 -0.00190 -0.00192 2.02181 A29 1.63180 -0.00196 0.00000 0.00487 0.00526 1.63706 A30 1.87058 -0.00148 0.00000 -0.03368 -0.03383 1.83675 A31 1.92645 0.00117 0.00000 -0.00243 -0.00270 1.92375 A32 1.94630 0.00243 0.00000 -0.02063 -0.02071 1.92559 A33 1.75982 -0.00356 0.00000 -0.03150 -0.03083 1.72899 A34 1.73683 -0.00286 0.00000 -0.02111 -0.02098 1.71585 A35 2.10491 0.00204 0.00000 0.03810 0.03727 2.14219 A36 1.86025 -0.00019 0.00000 0.00492 0.00424 1.86449 A37 2.01830 0.00117 0.00000 0.01331 0.01197 2.03027 A38 1.74565 0.00104 0.00000 0.04225 0.04182 1.78747 A39 1.72771 -0.00374 0.00000 -0.06052 -0.06077 1.66693 A40 1.82168 -0.00333 0.00000 -0.05676 -0.05657 1.76512 A41 2.13442 0.00195 0.00000 0.03322 0.03325 2.16767 A42 1.89670 0.00014 0.00000 -0.00094 -0.00048 1.89622 A43 2.06376 0.00181 0.00000 0.01686 0.01324 2.07700 A44 1.87454 -0.00034 0.00000 -0.00186 -0.00186 1.87267 A45 2.15150 0.00010 0.00000 -0.00351 -0.00351 2.14799 A46 2.25561 0.00025 0.00000 0.00534 0.00535 2.26096 A47 1.86639 -0.00079 0.00000 -0.00076 -0.00109 1.86530 A48 2.10183 0.00064 0.00000 0.00662 0.00677 2.10860 A49 2.31459 0.00017 0.00000 -0.00573 -0.00557 2.30902 D1 0.03297 -0.00053 0.00000 -0.01513 -0.01501 0.01796 D2 3.05750 -0.00127 0.00000 -0.05107 -0.05065 3.00685 D3 -2.95496 0.00070 0.00000 0.03443 0.03444 -2.92052 D4 0.06957 -0.00005 0.00000 -0.00151 -0.00120 0.06837 D5 0.15823 0.00016 0.00000 -0.00443 -0.00471 0.15351 D6 2.57678 0.00558 0.00000 0.09061 0.09104 2.66782 D7 -1.69117 -0.00053 0.00000 0.01454 0.01477 -1.67640 D8 -3.13760 -0.00099 0.00000 -0.05457 -0.05486 3.09073 D9 -0.71905 0.00443 0.00000 0.04047 0.04090 -0.67815 D10 1.29619 -0.00168 0.00000 -0.03560 -0.03537 1.26082 D11 0.60681 -0.00492 0.00000 -0.03803 -0.03797 0.56884 D12 -2.98128 0.00103 0.00000 -0.00584 -0.00588 -2.98715 D13 -1.04805 -0.00179 0.00000 -0.04480 -0.04506 -1.09311 D14 -2.65192 -0.00566 0.00000 -0.07457 -0.07437 -2.72630 D15 0.04317 0.00029 0.00000 -0.04238 -0.04228 0.00089 D16 1.97640 -0.00252 0.00000 -0.08133 -0.08147 1.89494 D17 0.66750 -0.00365 0.00000 -0.03997 -0.04042 0.62708 D18 2.85032 -0.00362 0.00000 -0.03882 -0.03912 2.81120 D19 -1.41029 -0.00391 0.00000 -0.04391 -0.04436 -1.45465 D20 3.11177 0.00134 0.00000 0.05226 0.05243 -3.11898 D21 -0.98860 0.00137 0.00000 0.05341 0.05373 -0.93487 D22 1.03398 0.00108 0.00000 0.04832 0.04849 1.08247 D23 -1.33341 0.00273 0.00000 0.04870 0.04848 -1.28493 D24 0.84941 0.00276 0.00000 0.04985 0.04978 0.89919 D25 2.87198 0.00247 0.00000 0.04476 0.04454 2.91652 D26 -1.04603 -0.00118 0.00000 -0.00774 -0.00859 -1.05463 D27 1.20959 0.00031 0.00000 0.00591 0.00513 1.21473 D28 -3.00354 -0.00038 0.00000 0.00419 0.00330 -3.00025 D29 3.13681 -0.00103 0.00000 -0.01586 -0.01588 3.12093 D30 -0.89075 0.00046 0.00000 -0.00222 -0.00216 -0.89290 D31 1.17930 -0.00023 0.00000 -0.00394 -0.00399 1.17531 D32 1.09714 -0.00158 0.00000 -0.02931 -0.02808 1.06907 D33 -2.93041 -0.00010 0.00000 -0.01567 -0.01435 -2.94477 D34 -0.86037 -0.00079 0.00000 -0.01738 -0.01619 -0.87655 D35 -0.05039 0.00051 0.00000 0.00938 0.00895 -0.04145 D36 2.13370 0.00097 0.00000 0.00698 0.00677 2.14047 D37 -2.08968 0.00054 0.00000 0.00072 0.00056 -2.08912 D38 -2.22911 -0.00072 0.00000 0.00158 0.00123 -2.22789 D39 -0.04502 -0.00026 0.00000 -0.00083 -0.00095 -0.04597 D40 2.01478 -0.00069 0.00000 -0.00708 -0.00716 2.00762 D41 2.00311 -0.00021 0.00000 0.00794 0.00775 2.01086 D42 -2.09598 0.00024 0.00000 0.00553 0.00557 -2.09041 D43 -0.03618 -0.00018 0.00000 -0.00072 -0.00064 -0.03682 D44 -0.57544 0.00409 0.00000 0.03196 0.03200 -0.54344 D45 2.99602 -0.00152 0.00000 0.00020 0.00035 2.99637 D46 1.05827 0.00110 0.00000 0.03645 0.03649 1.09476 D47 -2.77021 0.00363 0.00000 0.03266 0.03259 -2.73762 D48 0.80125 -0.00198 0.00000 0.00090 0.00094 0.80219 D49 -1.13650 0.00064 0.00000 0.03715 0.03708 -1.09942 D50 1.49470 0.00388 0.00000 0.03575 0.03567 1.53037 D51 -1.21702 -0.00173 0.00000 0.00400 0.00402 -1.21300 D52 3.12842 0.00089 0.00000 0.04024 0.04015 -3.11461 D53 0.96259 0.00084 0.00000 -0.00481 -0.00540 0.95718 D54 -1.22353 -0.00034 0.00000 -0.03377 -0.03285 -1.25638 D55 2.92416 0.00036 0.00000 -0.00787 -0.00967 2.91450 D56 -1.12478 -0.00054 0.00000 -0.01823 -0.01808 -1.14286 D57 2.97229 -0.00172 0.00000 -0.04718 -0.04552 2.92676 D58 0.83679 -0.00102 0.00000 -0.02129 -0.02234 0.81446 D59 3.08949 -0.00002 0.00000 -0.01006 -0.01020 3.07929 D60 0.90337 -0.00119 0.00000 -0.03901 -0.03764 0.86573 D61 -1.23212 -0.00049 0.00000 -0.01312 -0.01446 -1.24658 D62 0.02902 0.00025 0.00000 0.03431 0.03416 0.06319 D63 3.11606 0.00035 0.00000 0.03399 0.03392 -3.13321 D64 -0.02345 0.00059 0.00000 -0.01692 -0.01681 -0.04025 D65 -3.13918 -0.00021 0.00000 -0.02110 -0.02084 3.12317 D66 0.03356 0.00055 0.00000 0.01488 0.01485 0.04841 D67 1.90839 -0.00262 0.00000 -0.01731 -0.01743 1.89096 D68 -1.86911 0.00373 0.00000 0.05983 0.05986 -1.80925 D69 -2.02404 0.00181 0.00000 0.04779 0.04839 -1.97566 D70 -0.14921 -0.00135 0.00000 0.01559 0.01611 -0.13311 D71 2.35647 0.00499 0.00000 0.09273 0.09340 2.44987 D72 1.91196 -0.00180 0.00000 -0.01615 -0.01615 1.89581 D73 -2.49640 -0.00497 0.00000 -0.04834 -0.04843 -2.54483 D74 0.00928 0.00137 0.00000 0.02880 0.02886 0.03814 D75 2.00046 0.00041 0.00000 -0.06892 -0.06898 1.93149 D76 -1.08223 0.00032 0.00000 -0.06817 -0.06831 -1.15054 D77 -0.02360 -0.00101 0.00000 -0.03924 -0.03923 -0.06283 D78 -3.10629 -0.00110 0.00000 -0.03850 -0.03857 3.13833 D79 -2.41585 -0.00491 0.00000 -0.11268 -0.11246 -2.52832 D80 0.78464 -0.00500 0.00000 -0.11194 -0.11180 0.67284 D81 -1.84294 -0.00105 0.00000 -0.03164 -0.03136 -1.87430 D82 1.26836 -0.00011 0.00000 -0.02647 -0.02641 1.24195 D83 0.00767 -0.00126 0.00000 -0.00894 -0.00895 -0.00128 D84 3.11897 -0.00032 0.00000 -0.00377 -0.00400 3.11497 D85 2.54287 0.00488 0.00000 0.07181 0.07241 2.61529 D86 -0.62902 0.00582 0.00000 0.07698 0.07737 -0.55165 Item Value Threshold Converged? Maximum Force 0.020034 0.000450 NO RMS Force 0.002764 0.000300 NO Maximum Displacement 0.258068 0.001800 NO RMS Displacement 0.059771 0.001200 NO Predicted change in Energy=-1.057735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155106 -0.720092 -0.696745 2 1 0 2.759971 -1.273878 -1.388821 3 6 0 2.243799 0.668678 -0.664831 4 1 0 2.902251 1.177339 -1.341764 5 6 0 1.127388 -1.344678 -0.018209 6 1 0 1.044997 -2.413598 -0.091745 7 6 0 0.729911 -0.769565 1.340865 8 6 0 0.834147 0.785523 1.391672 9 6 0 1.360328 1.375150 0.102495 10 1 0 1.323204 2.445216 0.028023 11 1 0 -0.256691 -1.097828 1.627843 12 1 0 1.420091 -1.193152 2.060321 13 1 0 -0.109300 1.241974 1.658831 14 1 0 1.546513 1.061516 2.162868 15 8 0 -2.289616 -0.275079 0.110762 16 6 0 -0.496840 -0.851072 -1.242682 17 6 0 -0.648370 0.521947 -1.309458 18 1 0 -0.252607 -1.447581 -2.094833 19 1 0 -0.424389 1.107797 -2.170331 20 6 0 -1.597161 -1.367315 -0.362089 21 8 0 -1.846298 -2.486554 -0.035933 22 6 0 -1.778076 0.910966 -0.458763 23 8 0 -2.254362 1.971145 -0.192596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073085 0.000000 3 C 1.391965 2.136380 0.000000 4 H 2.138813 2.455794 1.072629 0.000000 5 C 1.380841 2.132819 2.391254 3.355965 0.000000 6 H 2.113370 2.433620 3.356484 4.231639 1.074610 7 C 2.487063 3.438991 2.895378 3.963078 1.528340 8 C 2.893665 3.959934 2.495993 3.449963 2.571286 9 C 2.379180 3.346697 1.366900 2.121919 2.732452 10 H 3.352092 4.231242 2.117458 2.444834 3.795230 11 H 3.370929 4.269837 3.824834 4.896312 2.164740 12 H 2.892309 3.701133 3.401671 4.403431 2.104501 13 H 3.811296 4.883689 3.356360 4.251727 3.321540 14 H 3.423726 4.420525 2.938777 3.759505 3.274528 15 O 4.539346 5.361407 4.695112 5.583443 3.582819 16 C 2.710723 3.287391 3.186637 3.959557 2.093107 17 C 3.126908 3.853320 2.966769 3.610747 2.881827 18 H 2.877667 3.099073 3.571484 4.172582 2.495464 19 H 3.488041 4.052565 3.094929 3.428979 3.613070 20 C 3.822355 4.477445 4.357740 5.261153 2.746258 21 O 4.423606 4.951626 5.203835 6.138242 3.185436 22 C 4.264611 5.121760 4.034433 4.770336 3.704556 23 O 5.190407 6.091360 4.706685 5.342412 4.739338 6 7 8 9 10 6 H 0.000000 7 C 2.203292 0.000000 8 C 3.532614 1.559405 0.000000 9 C 3.806807 2.555541 1.512119 0.000000 10 H 4.868246 3.522834 2.203020 1.073296 0.000000 11 H 2.526386 1.078656 2.189227 3.325216 4.196267 12 H 2.502314 1.083232 2.169234 3.229990 4.168614 13 H 4.214277 2.202650 1.081579 2.144697 2.481812 14 H 4.172675 2.166884 1.085532 2.092407 2.553831 15 O 3.966601 3.297759 3.538856 4.005673 4.523197 16 C 2.478589 2.861167 3.374877 3.196036 3.974011 17 C 3.601075 3.254516 3.092481 2.599315 3.061850 18 H 2.574749 3.637179 4.280597 3.923980 4.705694 19 H 4.345094 4.145527 3.791523 2.902143 3.110552 20 C 2.854609 2.944932 3.690752 4.060012 4.818310 21 O 2.892754 3.388285 4.464227 5.021391 5.862779 22 C 4.376891 3.514661 3.203678 3.221810 3.494112 23 O 5.488343 4.332307 3.668037 3.675360 3.615577 11 12 13 14 15 11 H 0.000000 12 H 1.734279 0.000000 13 H 2.344645 2.903458 0.000000 14 H 2.863663 2.260537 1.740212 0.000000 15 O 2.666690 4.290171 3.074369 4.551210 0.000000 16 C 2.891102 3.834250 3.598584 4.408067 2.318971 17 C 3.377103 4.309932 3.101577 4.143151 2.312134 18 H 3.739072 4.486420 4.619982 5.259317 3.223169 19 H 4.395342 5.157024 3.844446 4.760589 3.254966 20 C 2.414397 3.873270 3.620254 4.707156 1.376976 21 O 2.687668 4.091023 4.448742 5.379098 2.260237 22 C 3.271665 4.582725 2.716355 4.236568 1.411642 23 O 4.089411 5.346963 2.925878 4.563144 2.266890 16 17 18 19 20 16 C 0.000000 17 C 1.382968 0.000000 18 H 1.068473 2.156961 0.000000 19 H 2.168629 1.065125 2.562258 0.000000 20 C 1.500885 2.316684 2.194691 3.281968 0.000000 21 O 2.439688 3.479651 2.803281 4.415522 1.192117 22 C 2.315356 1.466716 3.250619 2.191045 2.287497 23 O 3.486613 2.434495 4.394680 2.829418 3.406752 21 22 23 21 O 0.000000 22 C 3.424409 0.000000 23 O 4.479077 1.192339 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213607 -0.869145 -0.715637 2 1 0 2.702555 -1.491532 -1.440258 3 6 0 2.465279 0.499828 -0.703847 4 1 0 3.132008 0.926388 -1.427762 5 6 0 1.167557 -1.367691 0.035331 6 1 0 0.956596 -2.419847 -0.021679 7 6 0 0.930940 -0.746684 1.411626 8 6 0 1.218629 0.785700 1.439543 9 6 0 1.723015 1.306593 0.112602 10 1 0 1.805835 2.373478 0.029774 11 1 0 -0.065897 -0.956719 1.766167 12 1 0 1.613401 -1.246201 2.088472 13 1 0 0.354584 1.349912 1.763434 14 1 0 2.007949 0.978508 2.159390 15 8 0 -2.085535 0.094100 0.377613 16 6 0 -0.465938 -0.690776 -1.084748 17 6 0 -0.460714 0.690372 -1.155482 18 1 0 -0.349980 -1.313862 -1.944953 19 1 0 -0.227775 1.243890 -2.035169 20 6 0 -1.557895 -1.072734 -0.128510 21 8 0 -1.913390 -2.154383 0.224761 22 6 0 -1.478403 1.210833 -0.236415 23 8 0 -1.809292 2.320058 0.049603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2080216 0.8377240 0.6510131 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3826310407 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.012692 0.008220 0.009668 Ang= 2.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.592699808 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002214477 -0.004798923 -0.001885513 2 1 -0.001532927 0.000054171 -0.001559515 3 6 -0.003583600 0.004777649 0.000584048 4 1 -0.002049283 0.000070158 -0.001934567 5 6 0.006472947 -0.006470044 0.003624715 6 1 -0.002004070 -0.000392403 -0.000539125 7 6 -0.005286774 0.002291836 -0.002809122 8 6 -0.005621473 -0.001204084 -0.002627873 9 6 0.001769576 -0.001561645 -0.002379639 10 1 -0.002548574 -0.000161168 -0.002738459 11 1 0.000240836 -0.000280175 0.001163270 12 1 0.000157036 0.000011872 -0.000255474 13 1 -0.000213728 -0.000770753 0.000008418 14 1 -0.000545753 0.000936605 0.000176062 15 8 0.001682964 0.002020284 0.001099604 16 6 -0.004664328 0.007686850 -0.004243787 17 6 -0.001724577 -0.003298336 -0.004332971 18 1 0.007942477 -0.002105058 0.004079707 19 1 0.008173981 0.004763741 0.005168323 20 6 0.005829364 -0.003447897 0.005885287 21 8 -0.002086562 0.000143245 -0.002918978 22 6 0.002394263 0.002768782 0.008554117 23 8 -0.000587317 -0.001034709 -0.002118527 ------------------------------------------------------------------- Cartesian Forces: Max 0.008554117 RMS 0.003441385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014602914 RMS 0.002015133 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06135 0.00077 0.00298 0.00391 0.00822 Eigenvalues --- 0.01191 0.01610 0.01692 0.02064 0.02407 Eigenvalues --- 0.02510 0.02841 0.03277 0.03445 0.03829 Eigenvalues --- 0.03928 0.04205 0.04446 0.04588 0.04660 Eigenvalues --- 0.04740 0.05100 0.05347 0.05638 0.06675 Eigenvalues --- 0.07060 0.07268 0.08166 0.08190 0.09108 Eigenvalues --- 0.09314 0.11744 0.12137 0.12482 0.13145 Eigenvalues --- 0.16574 0.16838 0.17870 0.19929 0.21663 Eigenvalues --- 0.22634 0.23238 0.24801 0.25371 0.25445 Eigenvalues --- 0.26279 0.29030 0.32818 0.36882 0.37214 Eigenvalues --- 0.37646 0.37927 0.38131 0.38150 0.38329 Eigenvalues --- 0.38386 0.38469 0.40153 0.40290 0.40359 Eigenvalues --- 0.62224 1.03345 1.04584 Eigenvectors required to have negative eigenvalues: R16 R8 D14 D6 D11 1 0.63081 0.58074 -0.13223 0.12032 -0.11962 D44 D86 D73 D85 D9 1 0.11372 0.11355 -0.10841 0.09983 0.09705 RFO step: Lambda0=3.674691350D-04 Lambda=-1.58506599D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.05413678 RMS(Int)= 0.00238944 Iteration 2 RMS(Cart)= 0.00386044 RMS(Int)= 0.00055387 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00055386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02784 0.00011 0.00000 0.00010 0.00010 2.02793 R2 2.63043 0.00580 0.00000 0.01429 0.01456 2.64499 R3 2.60941 -0.00120 0.00000 -0.01957 -0.01912 2.59029 R4 2.02697 0.00000 0.00000 0.00041 0.00041 2.02738 R5 2.58307 -0.00183 0.00000 -0.01421 -0.01440 2.56866 R6 2.03072 0.00058 0.00000 -0.00048 -0.00048 2.03024 R7 2.88814 0.00024 0.00000 -0.00593 -0.00545 2.88270 R8 3.95540 -0.00562 0.00000 0.11528 0.11526 4.07065 R9 2.94685 0.00087 0.00000 0.00051 0.00064 2.94749 R10 2.03836 0.00017 0.00000 0.00019 0.00019 2.03856 R11 2.04701 -0.00007 0.00000 0.00097 0.00097 2.04798 R12 2.85749 0.00128 0.00000 0.00408 0.00369 2.86118 R13 2.04389 -0.00014 0.00000 -0.00016 -0.00016 2.04372 R14 2.05136 0.00001 0.00000 -0.00041 -0.00041 2.05095 R15 2.02823 0.00012 0.00000 0.00050 0.00050 2.02873 R16 4.91199 -0.01460 0.00000 -0.22808 -0.22828 4.68371 R17 2.60211 0.00168 0.00000 0.01259 0.01245 2.61456 R18 2.66762 -0.00066 0.00000 -0.01062 -0.01097 2.65664 R19 2.61343 -0.00112 0.00000 -0.03075 -0.03084 2.58259 R20 2.01912 -0.00026 0.00000 -0.00448 -0.00448 2.01464 R21 2.83626 -0.00007 0.00000 -0.01304 -0.01276 2.82351 R22 2.01279 0.00016 0.00000 -0.00278 -0.00278 2.01002 R23 2.77169 0.00179 0.00000 0.00958 0.00949 2.78119 R24 2.25277 -0.00050 0.00000 -0.00184 -0.00184 2.25093 R25 2.25319 -0.00116 0.00000 -0.00141 -0.00141 2.25178 A1 2.08720 0.00074 0.00000 -0.00227 -0.00268 2.08452 A2 2.09788 0.00012 0.00000 -0.00001 -0.00049 2.09738 A3 2.07995 -0.00098 0.00000 -0.00172 -0.00104 2.07891 A4 2.09183 0.00009 0.00000 -0.00562 -0.00575 2.08608 A5 2.07984 0.00039 0.00000 0.00568 0.00571 2.08555 A6 2.10127 -0.00057 0.00000 -0.00292 -0.00300 2.09827 A7 2.06390 -0.00007 0.00000 0.01758 0.01655 2.08046 A8 2.04916 0.00252 0.00000 0.02170 0.01967 2.06883 A9 1.75525 -0.00306 0.00000 -0.04919 -0.04889 1.70636 A10 1.99898 0.00010 0.00000 0.01194 0.01087 2.00985 A11 1.70626 0.00195 0.00000 0.00928 0.00964 1.71590 A12 1.80252 -0.00309 0.00000 -0.04392 -0.04367 1.75885 A13 1.96801 -0.00018 0.00000 0.00156 0.00238 1.97039 A14 1.93901 0.00084 0.00000 0.00402 0.00358 1.94259 A15 1.85226 -0.00048 0.00000 -0.00203 -0.00211 1.85015 A16 1.93473 -0.00020 0.00000 -0.00073 -0.00087 1.93386 A17 1.90258 0.00025 0.00000 -0.00019 -0.00054 1.90204 A18 1.86196 -0.00024 0.00000 -0.00304 -0.00291 1.85904 A19 1.96529 0.00076 0.00000 0.00099 0.00083 1.96612 A20 1.95045 -0.00020 0.00000 0.00049 0.00056 1.95101 A21 1.89711 -0.00027 0.00000 -0.00109 -0.00108 1.89603 A22 1.92790 -0.00005 0.00000 -0.00073 -0.00053 1.92737 A23 1.85271 -0.00025 0.00000 0.00417 0.00406 1.85677 A24 1.86465 -0.00004 0.00000 -0.00393 -0.00395 1.86070 A25 2.09667 0.00105 0.00000 0.00772 0.00711 2.10378 A26 2.09289 -0.00009 0.00000 0.00328 0.00341 2.09630 A27 1.59569 -0.00071 0.00000 0.00953 0.00960 1.60529 A28 2.02181 0.00053 0.00000 -0.00057 -0.00056 2.02125 A29 1.63706 -0.00162 0.00000 0.00274 0.00286 1.63992 A30 1.83675 -0.00133 0.00000 -0.03787 -0.03801 1.79874 A31 1.92375 0.00073 0.00000 -0.00147 -0.00164 1.92211 A32 1.92559 0.00148 0.00000 -0.01793 -0.01799 1.90760 A33 1.72899 -0.00255 0.00000 -0.03360 -0.03279 1.69620 A34 1.71585 -0.00293 0.00000 -0.03577 -0.03567 1.68018 A35 2.14219 0.00100 0.00000 0.03169 0.03041 2.17259 A36 1.86449 0.00072 0.00000 0.01172 0.01100 1.87549 A37 2.03027 0.00107 0.00000 0.01825 0.01615 2.04643 A38 1.78747 0.00113 0.00000 0.04115 0.04082 1.82829 A39 1.66693 -0.00311 0.00000 -0.06242 -0.06234 1.60459 A40 1.76512 -0.00282 0.00000 -0.05566 -0.05549 1.70962 A41 2.16767 0.00119 0.00000 0.02771 0.02761 2.19527 A42 1.89622 0.00021 0.00000 -0.00034 0.00016 1.89638 A43 2.07700 0.00131 0.00000 0.01617 0.01246 2.08946 A44 1.87267 -0.00090 0.00000 -0.00720 -0.00675 1.86593 A45 2.14799 0.00036 0.00000 -0.00286 -0.00311 2.14488 A46 2.26096 0.00057 0.00000 0.01043 0.01020 2.27117 A47 1.86530 -0.00077 0.00000 -0.00338 -0.00349 1.86182 A48 2.10860 0.00080 0.00000 0.00875 0.00880 2.11739 A49 2.30902 -0.00002 0.00000 -0.00543 -0.00537 2.30365 D1 0.01796 -0.00038 0.00000 -0.01190 -0.01182 0.00614 D2 3.00685 -0.00110 0.00000 -0.03331 -0.03308 2.97377 D3 -2.92052 0.00026 0.00000 0.01014 0.01029 -2.91023 D4 0.06837 -0.00046 0.00000 -0.01126 -0.01098 0.05739 D5 0.15351 -0.00044 0.00000 -0.02653 -0.02679 0.12672 D6 2.66782 0.00374 0.00000 0.06107 0.06149 2.72931 D7 -1.67640 -0.00087 0.00000 -0.01363 -0.01356 -1.68996 D8 3.09073 -0.00101 0.00000 -0.04898 -0.04932 3.04140 D9 -0.67815 0.00317 0.00000 0.03862 0.03896 -0.63919 D10 1.26082 -0.00144 0.00000 -0.03608 -0.03610 1.22472 D11 0.56884 -0.00315 0.00000 -0.02235 -0.02224 0.54660 D12 -2.98715 0.00108 0.00000 0.00619 0.00616 -2.98099 D13 -1.09311 -0.00094 0.00000 -0.03170 -0.03185 -1.12496 D14 -2.72630 -0.00382 0.00000 -0.04411 -0.04390 -2.77019 D15 0.00089 0.00041 0.00000 -0.01557 -0.01549 -0.01460 D16 1.89494 -0.00161 0.00000 -0.05346 -0.05350 1.84143 D17 0.62708 -0.00272 0.00000 -0.03529 -0.03568 0.59140 D18 2.81120 -0.00247 0.00000 -0.03190 -0.03217 2.77903 D19 -1.45465 -0.00261 0.00000 -0.03463 -0.03501 -1.48967 D20 -3.11898 0.00121 0.00000 0.05094 0.05097 -3.06802 D21 -0.93487 0.00146 0.00000 0.05432 0.05448 -0.88039 D22 1.08247 0.00132 0.00000 0.05160 0.05163 1.13410 D23 -1.28493 0.00184 0.00000 0.04253 0.04244 -1.24249 D24 0.89919 0.00209 0.00000 0.04591 0.04595 0.94514 D25 2.91652 0.00196 0.00000 0.04318 0.04311 2.95963 D26 -1.05463 -0.00075 0.00000 0.00006 -0.00065 -1.05528 D27 1.21473 -0.00037 0.00000 0.00757 0.00669 1.22141 D28 -3.00025 -0.00067 0.00000 0.00879 0.00781 -2.99244 D29 3.12093 -0.00043 0.00000 -0.00794 -0.00782 3.11312 D30 -0.89290 -0.00005 0.00000 -0.00043 -0.00048 -0.89338 D31 1.17531 -0.00034 0.00000 0.00079 0.00064 1.17595 D32 1.06907 -0.00034 0.00000 -0.01161 -0.01052 1.05855 D33 -2.94477 0.00004 0.00000 -0.00410 -0.00318 -2.94795 D34 -0.87655 -0.00025 0.00000 -0.00288 -0.00206 -0.87861 D35 -0.04145 0.00041 0.00000 0.00999 0.00966 -0.03179 D36 2.14047 0.00078 0.00000 0.01018 0.01004 2.15051 D37 -2.08912 0.00044 0.00000 0.00495 0.00483 -2.08429 D38 -2.22789 -0.00040 0.00000 0.00405 0.00375 -2.22413 D39 -0.04597 -0.00003 0.00000 0.00423 0.00413 -0.04183 D40 2.00762 -0.00037 0.00000 -0.00100 -0.00107 2.00655 D41 2.01086 -0.00014 0.00000 0.00829 0.00813 2.01899 D42 -2.09041 0.00023 0.00000 0.00847 0.00851 -2.08190 D43 -0.03682 -0.00011 0.00000 0.00324 0.00331 -0.03351 D44 -0.54344 0.00270 0.00000 0.02127 0.02128 -0.52217 D45 2.99637 -0.00122 0.00000 -0.00693 -0.00678 2.98959 D46 1.09476 0.00103 0.00000 0.03476 0.03493 1.12969 D47 -2.73762 0.00242 0.00000 0.02045 0.02032 -2.71730 D48 0.80219 -0.00149 0.00000 -0.00776 -0.00773 0.79446 D49 -1.09942 0.00076 0.00000 0.03393 0.03398 -1.06544 D50 1.53037 0.00264 0.00000 0.02314 0.02301 1.55337 D51 -1.21300 -0.00128 0.00000 -0.00506 -0.00505 -1.21805 D52 -3.11461 0.00097 0.00000 0.03663 0.03666 -3.07795 D53 0.95718 0.00039 0.00000 -0.00381 -0.00412 0.95306 D54 -1.25638 -0.00011 0.00000 -0.02333 -0.02229 -1.27867 D55 2.91450 0.00006 0.00000 -0.00943 -0.01079 2.90371 D56 -1.14286 -0.00049 0.00000 -0.01262 -0.01240 -1.15526 D57 2.92676 -0.00099 0.00000 -0.03215 -0.03057 2.89620 D58 0.81446 -0.00082 0.00000 -0.01824 -0.01907 0.79539 D59 3.07929 -0.00020 0.00000 -0.00461 -0.00474 3.07456 D60 0.86573 -0.00071 0.00000 -0.02414 -0.02291 0.84282 D61 -1.24658 -0.00053 0.00000 -0.01023 -0.01141 -1.25798 D62 0.06319 -0.00018 0.00000 0.00787 0.00772 0.07090 D63 -3.13321 0.00044 0.00000 0.01475 0.01458 -3.11863 D64 -0.04025 0.00055 0.00000 -0.00351 -0.00344 -0.04370 D65 3.12317 0.00022 0.00000 -0.00123 -0.00098 3.12219 D66 0.04841 0.00048 0.00000 0.00635 0.00634 0.05475 D67 1.89096 -0.00213 0.00000 -0.03036 -0.03040 1.86056 D68 -1.80925 0.00305 0.00000 0.05085 0.05090 -1.75835 D69 -1.97566 0.00198 0.00000 0.04623 0.04674 -1.92891 D70 -0.13311 -0.00063 0.00000 0.00952 0.01000 -0.12310 D71 2.44987 0.00455 0.00000 0.09072 0.09131 2.54117 D72 1.89581 -0.00191 0.00000 -0.03664 -0.03679 1.85902 D73 -2.54483 -0.00452 0.00000 -0.07335 -0.07353 -2.61836 D74 0.03814 0.00066 0.00000 0.00786 0.00778 0.04592 D75 1.93149 0.00038 0.00000 -0.04009 -0.04016 1.89133 D76 -1.15054 -0.00028 0.00000 -0.04693 -0.04706 -1.19760 D77 -0.06283 -0.00028 0.00000 -0.00987 -0.00973 -0.07256 D78 3.13833 -0.00094 0.00000 -0.01671 -0.01664 3.12169 D79 -2.52832 -0.00387 0.00000 -0.09327 -0.09332 -2.62163 D80 0.67284 -0.00453 0.00000 -0.10012 -0.10022 0.57262 D81 -1.87430 -0.00089 0.00000 -0.02485 -0.02470 -1.89900 D82 1.24195 -0.00049 0.00000 -0.02724 -0.02728 1.21467 D83 -0.00128 -0.00075 0.00000 -0.00276 -0.00272 -0.00399 D84 3.11497 -0.00034 0.00000 -0.00516 -0.00529 3.10968 D85 2.61529 0.00410 0.00000 0.07821 0.07878 2.69407 D86 -0.55165 0.00451 0.00000 0.07582 0.07620 -0.47545 Item Value Threshold Converged? Maximum Force 0.014603 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.261585 0.001800 NO RMS Displacement 0.057547 0.001200 NO Predicted change in Energy=-7.740982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154814 -0.739844 -0.691395 2 1 0 2.754265 -1.284376 -1.395500 3 6 0 2.197614 0.659168 -0.688578 4 1 0 2.824321 1.170343 -1.393512 5 6 0 1.164522 -1.378169 0.009132 6 1 0 1.073651 -2.445984 -0.066710 7 6 0 0.711261 -0.781551 1.337900 8 6 0 0.767022 0.777114 1.353709 9 6 0 1.301185 1.354602 0.060036 10 1 0 1.226444 2.420688 -0.041958 11 1 0 -0.271834 -1.132518 1.610046 12 1 0 1.393908 -1.166263 2.086561 13 1 0 -0.194645 1.210735 1.592027 14 1 0 1.451424 1.091733 2.135064 15 8 0 -2.206845 -0.248987 0.171329 16 6 0 -0.487832 -0.833950 -1.261177 17 6 0 -0.601946 0.527499 -1.295328 18 1 0 -0.218040 -1.438155 -2.097073 19 1 0 -0.337855 1.153372 -2.113805 20 6 0 -1.562606 -1.351422 -0.361443 21 8 0 -1.840366 -2.470324 -0.061908 22 6 0 -1.688528 0.931724 -0.388708 23 8 0 -2.115938 2.001426 -0.083828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073135 0.000000 3 C 1.399670 2.141719 0.000000 4 H 2.142434 2.455719 1.072844 0.000000 5 C 1.370721 2.123457 2.388477 3.349218 0.000000 6 H 2.114252 2.437105 3.360355 4.231202 1.074355 7 C 2.490707 3.449373 2.896814 3.966803 1.525458 8 C 2.899927 3.969511 2.496285 3.454610 2.571213 9 C 2.383282 3.345778 1.359278 2.113456 2.736660 10 H 3.357469 4.230107 2.112875 2.437882 3.799705 11 H 3.367409 4.267744 3.819946 4.889858 2.164807 12 H 2.911675 3.740223 3.417534 4.429076 2.100769 13 H 3.812969 4.883335 3.350863 4.246084 3.324953 14 H 3.440683 4.450636 2.952434 3.787067 3.271439 15 O 4.473176 5.304676 4.578585 5.456726 3.559140 16 C 2.705011 3.275991 3.125522 3.873636 2.154097 17 C 3.093642 3.815374 2.867581 3.487434 2.907508 18 H 2.844997 3.057850 3.495427 4.068811 2.520154 19 H 3.438156 4.002472 2.950273 3.243219 3.629421 20 C 3.781813 4.439498 4.276534 5.164261 2.752320 21 O 4.399123 4.929054 5.147011 6.065223 3.198000 22 C 4.202028 5.065879 3.907212 4.629512 3.692395 23 O 5.111068 6.019621 4.557862 5.178043 4.710809 6 7 8 9 10 6 H 0.000000 7 C 2.207848 0.000000 8 C 3.535529 1.559742 0.000000 9 C 3.809500 2.558143 1.514071 0.000000 10 H 4.869133 3.524735 2.204607 1.073559 0.000000 11 H 2.519332 1.078758 2.188978 3.326061 4.195144 12 H 2.525238 1.083744 2.169510 3.235762 4.174309 13 H 4.210887 2.203282 1.081492 2.145973 2.480602 14 H 4.184013 2.166219 1.085315 2.097000 2.560500 15 O 3.955390 3.187453 3.360772 3.858777 4.354324 16 C 2.542368 2.862826 3.317802 3.120247 3.875294 17 C 3.627497 3.220562 2.992286 2.478512 2.915152 18 H 2.608938 3.618532 4.217304 3.841960 4.604422 19 H 4.374735 4.093756 3.658684 2.729933 2.888888 20 C 2.869631 2.895340 3.591597 3.962513 4.702093 21 O 2.914122 3.364851 4.398670 4.951189 5.773017 22 C 4.375183 3.416940 3.014904 3.052636 3.291552 23 O 5.472953 4.214181 3.446288 3.480777 3.368835 11 12 13 14 15 11 H 0.000000 12 H 1.732888 0.000000 13 H 2.344593 2.901410 0.000000 14 H 2.862264 2.259249 1.737410 0.000000 15 O 2.568034 4.180303 2.863236 4.363109 0.000000 16 C 2.894775 3.854702 3.522424 4.359292 2.312847 17 C 3.362415 4.276615 2.994916 4.037608 2.308618 18 H 3.720086 4.491669 4.541654 5.205615 3.242701 19 H 4.369979 5.101253 3.709041 4.610662 3.268267 20 C 2.366597 3.842913 3.500287 4.613668 1.383565 21 O 2.654326 4.095976 4.358221 5.324549 2.263414 22 C 3.203612 4.475479 2.496566 4.031666 1.405835 23 O 4.011425 5.202293 2.669278 4.298499 2.266656 16 17 18 19 20 16 C 0.000000 17 C 1.366650 0.000000 18 H 1.066101 2.157307 0.000000 19 H 2.167697 1.063656 2.594349 0.000000 20 C 1.494135 2.307673 2.197223 3.293141 0.000000 21 O 2.438302 3.470152 2.799859 4.427075 1.191140 22 C 2.306616 1.471740 3.270653 2.202137 2.286778 23 O 3.475088 2.435644 4.414282 2.828706 3.409521 21 22 23 21 O 0.000000 22 C 3.421079 0.000000 23 O 4.480286 1.191593 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.211624 -0.903052 -0.638486 2 1 0 2.715935 -1.530947 -1.347737 3 6 0 2.417051 0.480927 -0.676923 4 1 0 3.071263 0.897914 -1.417951 5 6 0 1.181602 -1.403703 0.114693 6 1 0 0.964192 -2.454983 0.072487 7 6 0 0.852598 -0.726239 1.441276 8 6 0 1.089974 0.815033 1.410821 9 6 0 1.637290 1.294565 0.083077 10 1 0 1.683259 2.359293 -0.046424 11 1 0 -0.153401 -0.952745 1.758101 12 1 0 1.514264 -1.170309 2.175783 13 1 0 0.195258 1.364136 1.670812 14 1 0 1.836048 1.065837 2.158069 15 8 0 -2.026602 0.116959 0.364669 16 6 0 -0.444058 -0.699995 -1.110933 17 6 0 -0.400162 0.664220 -1.179647 18 1 0 -0.278960 -1.351609 -1.938408 19 1 0 -0.096869 1.234911 -2.024448 20 6 0 -1.536153 -1.065959 -0.159178 21 8 0 -1.930469 -2.136999 0.181707 22 6 0 -1.396426 1.214864 -0.246766 23 8 0 -1.684306 2.334357 0.042637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2063120 0.8787711 0.6735037 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.4838447688 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.006489 0.010768 0.003902 Ang= 1.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.599610101 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000741579 -0.002074222 -0.001952940 2 1 -0.000956957 0.000113403 -0.000968133 3 6 0.001620274 0.000973674 -0.000707057 4 1 -0.001377977 -0.000209733 -0.001504394 5 6 0.007274306 -0.004184950 0.005735481 6 1 -0.001877130 -0.000079178 -0.000800703 7 6 -0.003691439 0.001567552 -0.001424250 8 6 -0.003393310 -0.001016763 -0.001325755 9 6 -0.001019893 0.000233366 0.001032218 10 1 -0.001746180 -0.000180906 -0.002005154 11 1 0.001217245 -0.000429585 0.001391168 12 1 0.000260215 0.000264536 -0.000188428 13 1 0.001078065 -0.000616576 0.000731920 14 1 -0.000240584 0.000651678 -0.000083944 15 8 0.000902831 0.001133972 0.001033506 16 6 -0.008203394 -0.001112221 -0.005966708 17 6 -0.003495229 0.004968900 -0.003912187 18 1 0.007017956 -0.001496284 0.003049941 19 1 0.005399335 0.002670251 0.003421650 20 6 0.003609487 -0.001465707 0.003705664 21 8 -0.002195833 -0.000248329 -0.002365247 22 6 0.001454702 0.000780253 0.004720311 23 8 -0.000894909 -0.000243128 -0.001616957 ------------------------------------------------------------------- Cartesian Forces: Max 0.008203394 RMS 0.002720020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005981849 RMS 0.001175913 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06223 0.00070 0.00291 0.00560 0.00880 Eigenvalues --- 0.01189 0.01614 0.01793 0.02136 0.02400 Eigenvalues --- 0.02530 0.02841 0.03254 0.03442 0.03793 Eigenvalues --- 0.03965 0.04173 0.04461 0.04608 0.04649 Eigenvalues --- 0.04712 0.05107 0.05328 0.05699 0.06663 Eigenvalues --- 0.07049 0.07597 0.08161 0.08285 0.09090 Eigenvalues --- 0.09262 0.11756 0.12055 0.12435 0.13063 Eigenvalues --- 0.16468 0.17195 0.17878 0.19932 0.21706 Eigenvalues --- 0.22630 0.23209 0.24796 0.25314 0.25428 Eigenvalues --- 0.26335 0.29082 0.32814 0.36882 0.37221 Eigenvalues --- 0.37640 0.37927 0.38134 0.38148 0.38331 Eigenvalues --- 0.38389 0.38470 0.40146 0.40290 0.40352 Eigenvalues --- 0.62174 1.03345 1.04584 Eigenvectors required to have negative eigenvalues: R8 R16 D14 D6 D86 1 0.60181 0.58209 -0.13581 0.12915 0.12494 D11 D73 D44 D85 D71 1 -0.11957 -0.11928 0.11395 0.11213 0.10652 RFO step: Lambda0=3.354959164D-05 Lambda=-8.58830801D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.04932748 RMS(Int)= 0.00346339 Iteration 2 RMS(Cart)= 0.00567758 RMS(Int)= 0.00031010 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00031006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02793 0.00004 0.00000 -0.00002 -0.00002 2.02792 R2 2.64499 0.00235 0.00000 0.00085 0.00096 2.64596 R3 2.59029 0.00039 0.00000 0.00124 0.00162 2.59191 R4 2.02738 0.00008 0.00000 0.00026 0.00026 2.02764 R5 2.56866 0.00224 0.00000 0.01839 0.01812 2.58678 R6 2.03024 0.00029 0.00000 -0.00048 -0.00048 2.02976 R7 2.88270 0.00102 0.00000 -0.00465 -0.00472 2.87797 R8 4.07065 0.00156 0.00000 0.09806 0.09808 4.16873 R9 2.94749 0.00058 0.00000 -0.00270 -0.00241 2.94507 R10 2.03856 -0.00062 0.00000 -0.00188 -0.00188 2.03667 R11 2.04798 -0.00006 0.00000 0.00112 0.00112 2.04910 R12 2.86118 0.00112 0.00000 0.00103 0.00133 2.86250 R13 2.04372 -0.00104 0.00000 -0.00351 -0.00351 2.04021 R14 2.05095 -0.00002 0.00000 -0.00019 -0.00019 2.05076 R15 2.02873 0.00013 0.00000 0.00048 0.00048 2.02921 R16 4.68371 -0.00598 0.00000 -0.24451 -0.24479 4.43892 R17 2.61456 0.00131 0.00000 0.01179 0.01165 2.62621 R18 2.65664 -0.00012 0.00000 -0.01142 -0.01162 2.64503 R19 2.58259 0.00496 0.00000 0.01868 0.01851 2.60111 R20 2.01464 0.00023 0.00000 -0.00245 -0.00245 2.01219 R21 2.82351 0.00040 0.00000 -0.01077 -0.01064 2.81287 R22 2.01002 0.00028 0.00000 -0.00109 -0.00109 2.00893 R23 2.78119 0.00110 0.00000 0.00780 0.00780 2.78898 R24 2.25093 0.00015 0.00000 -0.00073 -0.00073 2.25020 R25 2.25178 -0.00031 0.00000 -0.00049 -0.00049 2.25130 A1 2.08452 0.00015 0.00000 0.00031 -0.00008 2.08444 A2 2.09738 -0.00002 0.00000 0.00078 0.00044 2.09783 A3 2.07891 -0.00016 0.00000 -0.00409 -0.00344 2.07547 A4 2.08608 0.00008 0.00000 0.00078 0.00066 2.08675 A5 2.08555 -0.00015 0.00000 -0.00357 -0.00366 2.08190 A6 2.09827 0.00000 0.00000 -0.00132 -0.00146 2.09681 A7 2.08046 -0.00007 0.00000 0.00683 0.00598 2.08644 A8 2.06883 0.00107 0.00000 0.01110 0.01044 2.07927 A9 1.70636 -0.00265 0.00000 -0.06071 -0.06000 1.64635 A10 2.00985 0.00009 0.00000 0.00910 0.00903 2.01888 A11 1.71590 0.00055 0.00000 0.00610 0.00596 1.72186 A12 1.75885 0.00007 0.00000 0.00406 0.00364 1.76249 A13 1.97039 0.00003 0.00000 0.00009 0.00010 1.97049 A14 1.94259 0.00085 0.00000 0.00690 0.00674 1.94933 A15 1.85015 -0.00055 0.00000 -0.00556 -0.00543 1.84473 A16 1.93386 -0.00029 0.00000 0.00279 0.00292 1.93678 A17 1.90204 0.00025 0.00000 -0.00173 -0.00190 1.90014 A18 1.85904 -0.00033 0.00000 -0.00333 -0.00331 1.85573 A19 1.96612 0.00055 0.00000 -0.00132 -0.00092 1.96520 A20 1.95101 -0.00024 0.00000 0.00085 0.00071 1.95172 A21 1.89603 -0.00001 0.00000 0.00096 0.00083 1.89686 A22 1.92737 0.00031 0.00000 0.00834 0.00833 1.93570 A23 1.85677 -0.00044 0.00000 -0.00362 -0.00387 1.85290 A24 1.86070 -0.00024 0.00000 -0.00590 -0.00582 1.85488 A25 2.10378 0.00000 0.00000 -0.00231 -0.00283 2.10095 A26 2.09630 0.00001 0.00000 -0.00933 -0.00957 2.08673 A27 1.60529 -0.00084 0.00000 -0.00047 -0.00101 1.60428 A28 2.02125 0.00053 0.00000 0.00854 0.00922 2.03047 A29 1.63992 0.00125 0.00000 0.05422 0.05475 1.69467 A30 1.79874 -0.00186 0.00000 -0.04513 -0.04552 1.75322 A31 1.92211 0.00111 0.00000 0.00423 0.00404 1.92615 A32 1.90760 -0.00001 0.00000 -0.02153 -0.02195 1.88565 A33 1.69620 -0.00240 0.00000 -0.05187 -0.05168 1.64452 A34 1.68018 0.00025 0.00000 0.02100 0.02155 1.70173 A35 2.17259 0.00135 0.00000 0.02086 0.01957 2.19216 A36 1.87549 -0.00052 0.00000 0.00027 0.00004 1.87553 A37 2.04643 0.00067 0.00000 0.01700 0.01657 2.06300 A38 1.82829 -0.00001 0.00000 0.03092 0.03053 1.85882 A39 1.60459 -0.00235 0.00000 -0.05901 -0.05852 1.54607 A40 1.70962 0.00006 0.00000 0.00317 0.00296 1.71258 A41 2.19527 0.00128 0.00000 0.01097 0.01107 2.20634 A42 1.89638 -0.00054 0.00000 -0.00434 -0.00427 1.89211 A43 2.08946 0.00045 0.00000 0.00777 0.00718 2.09663 A44 1.86593 -0.00006 0.00000 -0.00122 -0.00112 1.86481 A45 2.14488 -0.00014 0.00000 -0.00562 -0.00578 2.13911 A46 2.27117 0.00024 0.00000 0.00783 0.00768 2.27884 A47 1.86182 0.00001 0.00000 -0.00024 -0.00028 1.86153 A48 2.11739 0.00030 0.00000 0.00773 0.00773 2.12512 A49 2.30365 -0.00029 0.00000 -0.00727 -0.00727 2.29638 D1 0.00614 -0.00018 0.00000 -0.00627 -0.00631 -0.00016 D2 2.97377 -0.00068 0.00000 -0.03314 -0.03324 2.94053 D3 -2.91023 -0.00005 0.00000 0.00845 0.00835 -2.90188 D4 0.05739 -0.00055 0.00000 -0.01842 -0.01859 0.03881 D5 0.12672 -0.00054 0.00000 -0.02878 -0.02884 0.09788 D6 2.72931 0.00165 0.00000 0.02797 0.02806 2.75738 D7 -1.68996 0.00045 0.00000 -0.00083 -0.00106 -1.69102 D8 3.04140 -0.00065 0.00000 -0.04368 -0.04368 2.99772 D9 -0.63919 0.00155 0.00000 0.01307 0.01322 -0.62597 D10 1.22472 0.00034 0.00000 -0.01573 -0.01590 1.20882 D11 0.54660 -0.00103 0.00000 0.01619 0.01624 0.56284 D12 -2.98099 0.00071 0.00000 0.00874 0.00889 -2.97211 D13 -1.12496 -0.00199 0.00000 -0.04646 -0.04666 -1.17162 D14 -2.77019 -0.00153 0.00000 -0.01066 -0.01064 -2.78084 D15 -0.01460 0.00020 0.00000 -0.01811 -0.01800 -0.03260 D16 1.84143 -0.00249 0.00000 -0.07331 -0.07354 1.76789 D17 0.59140 -0.00115 0.00000 -0.00737 -0.00749 0.58391 D18 2.77903 -0.00084 0.00000 0.00191 0.00191 2.78094 D19 -1.48967 -0.00112 0.00000 -0.00173 -0.00174 -1.49141 D20 -3.06802 0.00089 0.00000 0.04642 0.04633 -3.02169 D21 -0.88039 0.00120 0.00000 0.05570 0.05573 -0.82466 D22 1.13410 0.00092 0.00000 0.05206 0.05208 1.18618 D23 -1.24249 0.00159 0.00000 0.05851 0.05812 -1.18437 D24 0.94514 0.00189 0.00000 0.06779 0.06752 1.01266 D25 2.95963 0.00162 0.00000 0.06415 0.06387 3.02350 D26 -1.05528 -0.00103 0.00000 -0.00498 -0.00587 -1.06114 D27 1.22141 -0.00084 0.00000 -0.02028 -0.01990 1.20151 D28 -2.99244 -0.00057 0.00000 -0.00861 -0.00902 -3.00145 D29 3.11312 -0.00042 0.00000 0.00178 0.00094 3.11405 D30 -0.89338 -0.00022 0.00000 -0.01352 -0.01310 -0.90648 D31 1.17595 0.00005 0.00000 -0.00185 -0.00221 1.17374 D32 1.05855 -0.00069 0.00000 -0.01065 -0.01134 1.04721 D33 -2.94795 -0.00050 0.00000 -0.02595 -0.02537 -2.97332 D34 -0.87861 -0.00023 0.00000 -0.01428 -0.01449 -0.89310 D35 -0.03179 0.00031 0.00000 0.01053 0.01027 -0.02152 D36 2.15051 0.00097 0.00000 0.02131 0.02126 2.17177 D37 -2.08429 0.00054 0.00000 0.01518 0.01506 -2.06923 D38 -2.22413 -0.00061 0.00000 -0.00093 -0.00114 -2.22527 D39 -0.04183 0.00005 0.00000 0.00986 0.00986 -0.03198 D40 2.00655 -0.00039 0.00000 0.00372 0.00366 2.01021 D41 2.01899 -0.00019 0.00000 0.00255 0.00235 2.02134 D42 -2.08190 0.00046 0.00000 0.01333 0.01334 -2.06855 D43 -0.03351 0.00003 0.00000 0.00720 0.00714 -0.02636 D44 -0.52217 0.00098 0.00000 -0.01274 -0.01261 -0.53478 D45 2.98959 -0.00058 0.00000 -0.00193 -0.00161 2.98799 D46 1.12969 0.00075 0.00000 0.01883 0.01864 1.14834 D47 -2.71730 0.00063 0.00000 -0.01939 -0.01942 -2.73672 D48 0.79446 -0.00093 0.00000 -0.00858 -0.00841 0.78605 D49 -1.06544 0.00040 0.00000 0.01217 0.01184 -1.05361 D50 1.55337 0.00100 0.00000 -0.01463 -0.01457 1.53880 D51 -1.21805 -0.00057 0.00000 -0.00382 -0.00357 -1.22162 D52 -3.07795 0.00077 0.00000 0.01694 0.01668 -3.06127 D53 0.95306 0.00062 0.00000 0.01903 0.01874 0.97181 D54 -1.27867 0.00011 0.00000 0.02094 0.02111 -1.25756 D55 2.90371 0.00007 0.00000 0.02338 0.02330 2.92701 D56 -1.15526 0.00060 0.00000 0.01698 0.01640 -1.13886 D57 2.89620 0.00009 0.00000 0.01890 0.01876 2.91496 D58 0.79539 0.00005 0.00000 0.02134 0.02096 0.81635 D59 3.07456 0.00005 0.00000 0.00090 0.00106 3.07562 D60 0.84282 -0.00047 0.00000 0.00282 0.00343 0.84625 D61 -1.25798 -0.00050 0.00000 0.00526 0.00562 -1.25237 D62 0.07090 -0.00017 0.00000 0.02182 0.02178 0.09268 D63 -3.11863 0.00055 0.00000 0.04162 0.04149 -3.07715 D64 -0.04370 0.00042 0.00000 -0.02420 -0.02414 -0.06783 D65 3.12219 -0.00003 0.00000 -0.03226 -0.03213 3.09006 D66 0.05475 0.00017 0.00000 -0.00486 -0.00543 0.04932 D67 1.86056 -0.00235 0.00000 -0.05243 -0.05285 1.80771 D68 -1.75835 0.00029 0.00000 -0.01961 -0.01988 -1.77824 D69 -1.92891 0.00260 0.00000 0.07255 0.07276 -1.85615 D70 -0.12310 0.00008 0.00000 0.02498 0.02534 -0.09776 D71 2.54117 0.00272 0.00000 0.05780 0.05830 2.59948 D72 1.85902 0.00022 0.00000 0.01034 0.01004 1.86906 D73 -2.61836 -0.00230 0.00000 -0.03723 -0.03738 -2.65574 D74 0.04592 0.00034 0.00000 -0.00442 -0.00442 0.04150 D75 1.89133 -0.00009 0.00000 -0.02508 -0.02522 1.86612 D76 -1.19760 -0.00088 0.00000 -0.04629 -0.04655 -1.24415 D77 -0.07256 -0.00005 0.00000 -0.01005 -0.00991 -0.08246 D78 3.12169 -0.00083 0.00000 -0.03126 -0.03123 3.09046 D79 -2.62163 -0.00256 0.00000 -0.06931 -0.06910 -2.69073 D80 0.57262 -0.00335 0.00000 -0.09053 -0.09042 0.48219 D81 -1.89900 -0.00036 0.00000 -0.01623 -0.01579 -1.91479 D82 1.21467 0.00017 0.00000 -0.00666 -0.00639 1.20828 D83 -0.00399 -0.00048 0.00000 0.01753 0.01749 0.01350 D84 3.10968 0.00005 0.00000 0.02710 0.02690 3.13657 D85 2.69407 0.00227 0.00000 0.04932 0.04954 2.74361 D86 -0.47545 0.00279 0.00000 0.05890 0.05894 -0.41651 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.207763 0.001800 NO RMS Displacement 0.052078 0.001200 NO Predicted change in Energy=-4.219278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.144814 -0.752011 -0.692599 2 1 0 2.727231 -1.290872 -1.415109 3 6 0 2.143395 0.647971 -0.716023 4 1 0 2.724022 1.165636 -1.455064 5 6 0 1.196228 -1.403771 0.053470 6 1 0 1.102272 -2.470906 -0.024548 7 6 0 0.747527 -0.796856 1.376242 8 6 0 0.750141 0.761526 1.360341 9 6 0 1.227788 1.329346 0.039747 10 1 0 1.116501 2.389319 -0.091197 11 1 0 -0.212554 -1.177822 1.683940 12 1 0 1.463002 -1.141240 2.114675 13 1 0 -0.213861 1.167276 1.628057 14 1 0 1.448508 1.115652 2.111723 15 8 0 -2.205971 -0.215610 0.145395 16 6 0 -0.476932 -0.826069 -1.263049 17 6 0 -0.555734 0.548075 -1.274161 18 1 0 -0.152405 -1.434928 -2.074088 19 1 0 -0.229046 1.192626 -2.053884 20 6 0 -1.583132 -1.329915 -0.403917 21 8 0 -1.921066 -2.443161 -0.150190 22 6 0 -1.662678 0.958636 -0.388557 23 8 0 -2.084054 2.033958 -0.096320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073127 0.000000 3 C 1.400179 2.142125 0.000000 4 H 2.143410 2.456835 1.072980 0.000000 5 C 1.371578 2.124486 2.387235 3.348385 0.000000 6 H 2.118440 2.442669 3.359981 4.230945 1.074101 7 C 2.496903 3.457589 2.900612 3.971675 1.522959 8 C 2.906970 3.977983 2.503066 3.462083 2.568154 9 C 2.389418 3.351191 1.368867 2.121315 2.733334 10 H 3.359623 4.229775 2.115942 2.437552 3.796685 11 H 3.374380 4.273081 3.826728 4.895776 2.166599 12 H 2.914989 3.752338 3.417172 4.433383 2.094913 13 H 3.825240 4.894219 3.364677 4.258732 3.328357 14 H 3.440527 4.457020 2.949193 3.788324 3.263057 15 O 4.463103 5.284680 4.517167 5.364153 3.604876 16 C 2.684111 3.241269 3.055839 3.774900 2.205998 17 C 3.053096 3.765561 2.758042 3.342291 2.939672 18 H 2.766243 2.957585 3.384304 3.926826 2.519183 19 H 3.357070 3.913486 2.777589 3.013292 3.635055 20 C 3.783503 4.427557 4.230420 5.087658 2.817712 21 O 4.436843 4.953226 5.137617 6.025193 3.292313 22 C 4.185182 5.038392 3.832746 4.519229 3.734929 23 O 5.099068 5.995178 4.491806 5.071269 4.754015 6 7 8 9 10 6 H 0.000000 7 C 2.211448 0.000000 8 C 3.534195 1.558466 0.000000 9 C 3.802869 2.556874 1.514772 0.000000 10 H 4.860703 3.527212 2.211536 1.073812 0.000000 11 H 2.513915 1.077761 2.189194 3.326236 4.200237 12 H 2.544488 1.084338 2.167420 3.234880 4.177413 13 H 4.207099 2.201248 1.079632 2.151127 2.493809 14 H 4.188906 2.165639 1.085217 2.094628 2.566186 15 O 4.007457 3.252073 3.342079 3.766796 4.228528 16 C 2.594853 2.909641 3.302779 3.041244 3.775048 17 C 3.663982 3.245298 2.948130 2.348976 2.754261 18 H 2.616884 3.622401 4.175441 3.743587 4.490751 19 H 4.394551 4.083809 3.577931 2.554281 2.663591 20 C 2.942309 2.980787 3.595956 3.894840 4.606356 21 O 3.026075 3.487363 4.437011 4.917638 5.708165 22 C 4.420318 3.464875 2.986503 2.945448 3.139923 23 O 5.518299 4.266122 3.431269 3.388700 3.220227 11 12 13 14 15 11 H 0.000000 12 H 1.730422 0.000000 13 H 2.345765 2.894463 0.000000 14 H 2.863939 2.256940 1.732071 0.000000 15 O 2.695679 4.265703 2.842387 4.358202 0.000000 16 C 2.979660 3.907903 3.521524 4.343580 2.312131 17 C 3.441926 4.291071 2.987165 3.975341 2.306867 18 H 3.767293 4.499059 4.525608 5.156491 3.260364 19 H 4.426130 5.068219 3.682060 4.491369 3.275391 20 C 2.502152 3.956999 3.498540 4.636818 1.389729 21 O 2.807869 4.275106 4.371723 5.397724 2.265066 22 C 3.310975 4.521673 2.491854 3.994438 1.399687 23 O 4.121574 5.248999 2.687421 4.265880 2.265799 16 17 18 19 20 16 C 0.000000 17 C 1.376447 0.000000 18 H 1.064806 2.175973 0.000000 19 H 2.182200 1.063080 2.628749 0.000000 20 C 1.488505 2.310783 2.201699 3.304414 0.000000 21 O 2.436998 3.474900 2.801085 4.439136 1.190753 22 C 2.314282 1.475866 3.294099 2.209834 2.289984 23 O 3.481932 2.435348 4.435764 2.825058 3.414847 21 22 23 21 O 0.000000 22 C 3.419913 0.000000 23 O 4.480408 1.191334 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.217884 -0.867834 -0.657438 2 1 0 2.710608 -1.477986 -1.389927 3 6 0 2.344382 0.525000 -0.724624 4 1 0 2.931913 0.966077 -1.506637 5 6 0 1.252432 -1.407719 0.153520 6 1 0 1.056623 -2.463066 0.113596 7 6 0 0.929499 -0.726323 1.476704 8 6 0 1.074997 0.823981 1.411871 9 6 0 1.535155 1.309082 0.052656 10 1 0 1.515571 2.370939 -0.105925 11 1 0 -0.044717 -1.007338 1.842084 12 1 0 1.646809 -1.116349 2.190240 13 1 0 0.167394 1.325241 1.712871 14 1 0 1.840367 1.131091 2.117270 15 8 0 -2.016599 0.095891 0.371964 16 6 0 -0.425135 -0.711236 -1.098321 17 6 0 -0.377346 0.663459 -1.148677 18 1 0 -0.199826 -1.369264 -1.904575 19 1 0 -0.032711 1.253516 -1.963048 20 6 0 -1.527931 -1.086127 -0.171528 21 8 0 -1.953734 -2.155651 0.132943 22 6 0 -1.395213 1.199404 -0.224075 23 8 0 -1.700214 2.316887 0.054284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1997907 0.8833488 0.6766338 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.7819052043 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.001270 -0.003006 -0.007622 Ang= -0.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602459299 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485303 0.002618969 -0.000404395 2 1 -0.000572275 -0.000032093 -0.000383971 3 6 0.001299757 -0.001061352 0.004327985 4 1 -0.000822978 -0.000179554 -0.000712777 5 6 0.002532428 -0.001089989 0.001103326 6 1 -0.001198289 -0.000054832 -0.000331872 7 6 -0.001404645 0.000538892 -0.001803039 8 6 -0.000380144 0.000007292 -0.000509153 9 6 0.001266363 -0.002550608 -0.004491951 10 1 -0.001581807 -0.000157128 -0.000268906 11 1 -0.001509255 -0.001209408 -0.000551778 12 1 0.000088635 0.000408738 0.000137022 13 1 -0.000368325 -0.000070289 -0.000065852 14 1 -0.000023806 0.000030760 0.000124487 15 8 0.000767515 0.000172594 0.001970024 16 6 -0.005809874 0.004725593 -0.002255772 17 6 0.001323864 -0.001351296 -0.001347698 18 1 0.003476901 -0.000461146 0.001819296 19 1 0.000381969 0.000598182 0.000883860 20 6 0.002905461 0.000154386 0.002589781 21 8 -0.000992745 -0.000535793 -0.000589658 22 6 0.000341367 -0.000913065 0.001158014 23 8 -0.000205419 0.000411146 -0.000396974 ------------------------------------------------------------------- Cartesian Forces: Max 0.005809874 RMS 0.001657174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003385650 RMS 0.000884157 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06234 0.00086 0.00257 0.00517 0.00955 Eigenvalues --- 0.01191 0.01677 0.01925 0.02199 0.02504 Eigenvalues --- 0.02686 0.02843 0.03355 0.03594 0.03778 Eigenvalues --- 0.04143 0.04277 0.04453 0.04612 0.04683 Eigenvalues --- 0.04776 0.05088 0.05320 0.05686 0.06745 Eigenvalues --- 0.07281 0.07610 0.08159 0.08438 0.09078 Eigenvalues --- 0.09283 0.11828 0.12022 0.12388 0.13015 Eigenvalues --- 0.16445 0.17490 0.18006 0.19972 0.21718 Eigenvalues --- 0.22636 0.23253 0.24792 0.25321 0.25440 Eigenvalues --- 0.26428 0.29168 0.32807 0.36885 0.37242 Eigenvalues --- 0.37635 0.37928 0.38141 0.38150 0.38338 Eigenvalues --- 0.38391 0.38470 0.40167 0.40289 0.40387 Eigenvalues --- 0.62228 1.03344 1.04589 Eigenvectors required to have negative eigenvalues: R16 R8 D14 D6 D11 1 0.60576 0.58850 -0.13423 0.12691 -0.12128 D86 D73 D44 D85 D9 1 0.11955 -0.11631 0.11522 0.10738 0.10202 RFO step: Lambda0=1.209715020D-05 Lambda=-4.02865613D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.06055585 RMS(Int)= 0.00174988 Iteration 2 RMS(Cart)= 0.00221984 RMS(Int)= 0.00047717 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00047716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02792 -0.00004 0.00000 -0.00044 -0.00044 2.02747 R2 2.64596 -0.00129 0.00000 -0.00221 -0.00188 2.64407 R3 2.59191 0.00075 0.00000 -0.00450 -0.00477 2.58714 R4 2.02764 -0.00004 0.00000 -0.00017 -0.00017 2.02746 R5 2.58678 -0.00144 0.00000 -0.00345 -0.00287 2.58392 R6 2.02976 0.00018 0.00000 -0.00101 -0.00101 2.02874 R7 2.87797 -0.00176 0.00000 -0.01003 -0.00951 2.86846 R8 4.16873 -0.00139 0.00000 0.14271 0.14215 4.31088 R9 2.94507 -0.00065 0.00000 0.00354 0.00370 2.94877 R10 2.03667 0.00161 0.00000 0.00461 0.00461 2.04128 R11 2.04910 0.00002 0.00000 0.00087 0.00087 2.04997 R12 2.86250 -0.00007 0.00000 0.00948 0.00908 2.87159 R13 2.04021 0.00029 0.00000 -0.00083 -0.00083 2.03938 R14 2.05076 0.00008 0.00000 -0.00067 -0.00067 2.05009 R15 2.02921 0.00004 0.00000 0.00098 0.00098 2.03019 R16 4.43892 -0.00297 0.00000 -0.20982 -0.20954 4.22938 R17 2.62621 0.00040 0.00000 0.00973 0.00958 2.63579 R18 2.64503 0.00023 0.00000 -0.01097 -0.01144 2.63359 R19 2.60111 -0.00339 0.00000 -0.01372 -0.01385 2.58726 R20 2.01219 -0.00006 0.00000 -0.00431 -0.00431 2.00788 R21 2.81287 0.00016 0.00000 -0.01769 -0.01732 2.79555 R22 2.00893 -0.00017 0.00000 -0.00145 -0.00145 2.00748 R23 2.78898 0.00044 0.00000 0.01188 0.01174 2.80072 R24 2.25020 0.00066 0.00000 0.00058 0.00058 2.25077 R25 2.25130 0.00035 0.00000 0.00042 0.00042 2.25171 A1 2.08444 0.00013 0.00000 0.00210 0.00221 2.08665 A2 2.09783 0.00000 0.00000 -0.00229 -0.00226 2.09556 A3 2.07547 -0.00023 0.00000 -0.00036 -0.00050 2.07497 A4 2.08675 -0.00020 0.00000 -0.00137 -0.00190 2.08485 A5 2.08190 0.00019 0.00000 -0.00248 -0.00193 2.07996 A6 2.09681 -0.00019 0.00000 -0.00226 -0.00276 2.09405 A7 2.08644 0.00023 0.00000 0.01800 0.01783 2.10427 A8 2.07927 0.00055 0.00000 0.01197 0.01110 2.09037 A9 1.64635 0.00132 0.00000 0.00630 0.00585 1.65221 A10 2.01888 -0.00024 0.00000 0.00277 0.00099 2.01987 A11 1.72186 0.00040 0.00000 -0.00638 -0.00668 1.71517 A12 1.76249 -0.00290 0.00000 -0.07032 -0.06962 1.69288 A13 1.97049 -0.00018 0.00000 -0.00378 -0.00304 1.96744 A14 1.94933 -0.00068 0.00000 -0.01046 -0.01054 1.93879 A15 1.84473 0.00027 0.00000 0.00806 0.00769 1.85242 A16 1.93678 0.00085 0.00000 0.01235 0.01205 1.94882 A17 1.90014 -0.00044 0.00000 -0.00930 -0.00942 1.89072 A18 1.85573 0.00016 0.00000 0.00315 0.00331 1.85903 A19 1.96520 0.00003 0.00000 -0.00235 -0.00262 1.96258 A20 1.95172 0.00008 0.00000 0.00501 0.00525 1.95697 A21 1.89686 -0.00019 0.00000 -0.00546 -0.00556 1.89130 A22 1.93570 -0.00027 0.00000 0.00481 0.00474 1.94044 A23 1.85290 0.00033 0.00000 -0.00076 -0.00055 1.85235 A24 1.85488 0.00004 0.00000 -0.00187 -0.00190 1.85298 A25 2.10095 0.00013 0.00000 -0.00882 -0.00970 2.09125 A26 2.08673 0.00039 0.00000 0.01752 0.01809 2.10481 A27 1.60428 0.00232 0.00000 0.06908 0.06999 1.67427 A28 2.03047 -0.00029 0.00000 -0.01731 -0.01744 2.01303 A29 1.69467 -0.00244 0.00000 -0.00263 -0.00308 1.69158 A30 1.75322 -0.00051 0.00000 -0.04491 -0.04589 1.70733 A31 1.92615 -0.00074 0.00000 -0.00571 -0.00653 1.91962 A32 1.88565 0.00099 0.00000 -0.01673 -0.01711 1.86854 A33 1.64452 -0.00071 0.00000 -0.03115 -0.02984 1.61468 A34 1.70173 -0.00227 0.00000 -0.05104 -0.05109 1.65064 A35 2.19216 -0.00057 0.00000 0.01830 0.01631 2.20847 A36 1.87553 0.00081 0.00000 0.01338 0.01247 1.88800 A37 2.06300 0.00086 0.00000 0.02474 0.02228 2.08528 A38 1.85882 -0.00024 0.00000 0.02506 0.02413 1.88295 A39 1.54607 0.00047 0.00000 0.00894 0.00845 1.55452 A40 1.71258 -0.00128 0.00000 -0.05558 -0.05484 1.65774 A41 2.20634 -0.00014 0.00000 0.01540 0.01523 2.22158 A42 1.89211 0.00018 0.00000 -0.01077 -0.01055 1.88156 A43 2.09663 0.00038 0.00000 0.00290 0.00267 2.09930 A44 1.86481 -0.00028 0.00000 -0.00418 -0.00400 1.86081 A45 2.13911 -0.00007 0.00000 -0.00569 -0.00578 2.13333 A46 2.27884 0.00036 0.00000 0.00994 0.00986 2.28870 A47 1.86153 0.00002 0.00000 0.00307 0.00244 1.86397 A48 2.12512 0.00028 0.00000 0.00692 0.00720 2.13232 A49 2.29638 -0.00031 0.00000 -0.01018 -0.00989 2.28649 D1 -0.00016 0.00001 0.00000 -0.00026 -0.00024 -0.00040 D2 2.94053 -0.00111 0.00000 -0.03473 -0.03447 2.90606 D3 -2.90188 0.00050 0.00000 0.00264 0.00267 -2.89922 D4 0.03881 -0.00062 0.00000 -0.03184 -0.03157 0.00724 D5 0.09788 0.00008 0.00000 -0.05391 -0.05412 0.04376 D6 2.75738 0.00126 0.00000 0.02171 0.02189 2.77926 D7 -1.69102 -0.00122 0.00000 -0.05388 -0.05356 -1.74458 D8 2.99772 -0.00039 0.00000 -0.05620 -0.05640 2.94131 D9 -0.62597 0.00079 0.00000 0.01942 0.01960 -0.60637 D10 1.20882 -0.00169 0.00000 -0.05618 -0.05585 1.15297 D11 0.56284 -0.00002 0.00000 0.03570 0.03558 0.59842 D12 -2.97211 0.00058 0.00000 0.00697 0.00623 -2.96587 D13 -1.17162 0.00142 0.00000 -0.00150 -0.00125 -1.17287 D14 -2.78084 -0.00115 0.00000 0.00113 0.00126 -2.77957 D15 -0.03260 -0.00055 0.00000 -0.02760 -0.02809 -0.06068 D16 1.76789 0.00029 0.00000 -0.03607 -0.03557 1.73233 D17 0.58391 -0.00080 0.00000 -0.01876 -0.01899 0.56492 D18 2.78094 -0.00035 0.00000 -0.01361 -0.01372 2.76722 D19 -1.49141 -0.00034 0.00000 -0.01047 -0.01071 -1.50212 D20 -3.02169 0.00045 0.00000 0.05800 0.05784 -2.96384 D21 -0.82466 0.00089 0.00000 0.06315 0.06312 -0.76155 D22 1.18618 0.00091 0.00000 0.06629 0.06613 1.25230 D23 -1.18437 -0.00077 0.00000 0.01276 0.01317 -1.17120 D24 1.01266 -0.00032 0.00000 0.01792 0.01844 1.03110 D25 3.02350 -0.00030 0.00000 0.02106 0.02145 3.04495 D26 -1.06114 0.00094 0.00000 0.03143 0.03192 -1.02922 D27 1.20151 0.00032 0.00000 0.03061 0.03041 1.23192 D28 -3.00145 0.00070 0.00000 0.04181 0.04187 -2.95958 D29 3.11405 0.00033 0.00000 0.01268 0.01352 3.12758 D30 -0.90648 -0.00029 0.00000 0.01186 0.01201 -0.89447 D31 1.17374 0.00010 0.00000 0.02306 0.02347 1.19722 D32 1.04721 0.00127 0.00000 0.03124 0.03177 1.07898 D33 -2.97332 0.00065 0.00000 0.03042 0.03026 -2.94306 D34 -0.89310 0.00103 0.00000 0.04162 0.04172 -0.85138 D35 -0.02152 0.00029 0.00000 0.02534 0.02559 0.00407 D36 2.17177 0.00001 0.00000 0.03394 0.03410 2.20587 D37 -2.06923 -0.00002 0.00000 0.03119 0.03137 -2.03786 D38 -2.22527 0.00066 0.00000 0.03238 0.03245 -2.19282 D39 -0.03198 0.00038 0.00000 0.04098 0.04096 0.00898 D40 2.01021 0.00035 0.00000 0.03823 0.03822 2.04843 D41 2.02134 0.00024 0.00000 0.02703 0.02723 2.04857 D42 -2.06855 -0.00004 0.00000 0.03564 0.03574 -2.03282 D43 -0.02636 -0.00007 0.00000 0.03288 0.03300 0.00664 D44 -0.53478 -0.00004 0.00000 -0.03316 -0.03308 -0.56786 D45 2.98799 -0.00076 0.00000 -0.01283 -0.01287 2.97512 D46 1.14834 0.00124 0.00000 0.04472 0.04525 1.19358 D47 -2.73672 0.00005 0.00000 -0.04184 -0.04183 -2.77856 D48 0.78605 -0.00067 0.00000 -0.02151 -0.02162 0.76442 D49 -1.05361 0.00133 0.00000 0.03604 0.03650 -1.01711 D50 1.53880 -0.00004 0.00000 -0.04161 -0.04165 1.49715 D51 -1.22162 -0.00076 0.00000 -0.02128 -0.02144 -1.24306 D52 -3.06127 0.00123 0.00000 0.03627 0.03668 -3.02459 D53 0.97181 -0.00067 0.00000 -0.00195 -0.00107 0.97074 D54 -1.25756 -0.00064 0.00000 -0.02644 -0.02586 -1.28342 D55 2.92701 -0.00102 0.00000 -0.02768 -0.02720 2.89981 D56 -1.13886 -0.00090 0.00000 -0.00412 -0.00363 -1.14249 D57 2.91496 -0.00088 0.00000 -0.02860 -0.02843 2.88654 D58 0.81635 -0.00126 0.00000 -0.02985 -0.02976 0.78658 D59 3.07562 0.00020 0.00000 0.02558 0.02547 3.10109 D60 0.84625 0.00022 0.00000 0.00109 0.00068 0.84693 D61 -1.25237 -0.00016 0.00000 -0.00015 -0.00066 -1.25302 D62 0.09268 0.00016 0.00000 0.04912 0.04894 0.14162 D63 -3.07715 0.00034 0.00000 0.05195 0.05166 -3.02548 D64 -0.06783 -0.00039 0.00000 -0.06111 -0.06106 -0.12889 D65 3.09006 0.00023 0.00000 -0.05023 -0.05004 3.04001 D66 0.04932 0.00003 0.00000 -0.01705 -0.01646 0.03286 D67 1.80771 0.00040 0.00000 0.02176 0.02210 1.82981 D68 -1.77824 0.00150 0.00000 0.03916 0.03947 -1.73876 D69 -1.85615 0.00049 0.00000 0.02921 0.02976 -1.82640 D70 -0.09776 0.00085 0.00000 0.06802 0.06831 -0.02945 D71 2.59948 0.00196 0.00000 0.08541 0.08568 2.68516 D72 1.86906 -0.00179 0.00000 -0.07586 -0.07571 1.79335 D73 -2.65574 -0.00142 0.00000 -0.03705 -0.03715 -2.69289 D74 0.04150 -0.00031 0.00000 -0.01966 -0.01978 0.02172 D75 1.86612 0.00045 0.00000 -0.05168 -0.05197 1.81414 D76 -1.24415 0.00026 0.00000 -0.05443 -0.05464 -1.29879 D77 -0.08246 0.00006 0.00000 -0.01721 -0.01688 -0.09934 D78 3.09046 -0.00014 0.00000 -0.01996 -0.01955 3.07091 D79 -2.69073 -0.00146 0.00000 -0.11105 -0.11158 -2.80231 D80 0.48219 -0.00165 0.00000 -0.11380 -0.11426 0.36794 D81 -1.91479 0.00120 0.00000 0.04824 0.04809 -1.86670 D82 1.20828 0.00050 0.00000 0.03612 0.03597 1.24425 D83 0.01350 0.00047 0.00000 0.04985 0.05007 0.06357 D84 3.13657 -0.00023 0.00000 0.03773 0.03795 -3.10866 D85 2.74361 0.00134 0.00000 0.07001 0.07010 2.81371 D86 -0.41651 0.00064 0.00000 0.05789 0.05798 -0.35853 Item Value Threshold Converged? Maximum Force 0.003386 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.243402 0.001800 NO RMS Displacement 0.061662 0.001200 NO Predicted change in Energy=-2.402084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.188482 -0.758595 -0.673302 2 1 0 2.802215 -1.290449 -1.374416 3 6 0 2.145591 0.639306 -0.715101 4 1 0 2.727822 1.163280 -1.448277 5 6 0 1.242625 -1.427781 0.055984 6 1 0 1.133764 -2.491786 -0.036660 7 6 0 0.715209 -0.821023 1.343529 8 6 0 0.674665 0.738340 1.302770 9 6 0 1.168037 1.297182 -0.021389 10 1 0 1.012023 2.350716 -0.162511 11 1 0 -0.246465 -1.238172 1.604304 12 1 0 1.404741 -1.124079 2.124225 13 1 0 -0.301578 1.126170 1.550142 14 1 0 1.351470 1.117768 2.060988 15 8 0 -2.081082 -0.174210 0.274198 16 6 0 -0.497983 -0.802271 -1.279299 17 6 0 -0.536351 0.566300 -1.274361 18 1 0 -0.170247 -1.423011 -2.076939 19 1 0 -0.224426 1.221660 -2.050067 20 6 0 -1.540527 -1.296450 -0.353371 21 8 0 -1.901059 -2.402500 -0.097851 22 6 0 -1.588219 0.986746 -0.318666 23 8 0 -1.984713 2.069717 -0.019049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072892 0.000000 3 C 1.399184 2.142383 0.000000 4 H 2.141280 2.455968 1.072888 0.000000 5 C 1.369056 2.120666 2.383856 3.343981 0.000000 6 H 2.126428 2.452862 3.359734 4.230035 1.073564 7 C 2.498407 3.458783 2.901123 3.972688 1.517924 8 C 2.904706 3.976151 2.499047 3.458943 2.563033 9 C 2.385900 3.346200 1.367351 2.118223 2.727082 10 H 3.363447 4.234570 2.125854 2.450951 3.791827 11 H 3.368450 4.262623 3.824460 4.891994 2.156533 12 H 2.928138 3.771088 3.423472 4.443572 2.096697 13 H 3.833594 4.901695 3.370014 4.262530 3.337624 14 H 3.420186 4.439163 2.926811 3.769795 3.242176 15 O 4.412306 5.273567 4.416479 5.280280 3.558945 16 C 2.754312 3.337465 3.063486 3.781238 2.281219 17 C 3.088904 3.821459 2.740604 3.322868 2.985118 18 H 2.824048 3.057228 3.386865 3.934834 2.558435 19 H 3.411600 3.990958 2.781770 3.013523 3.688797 20 C 3.781158 4.461163 4.179171 5.046573 2.816160 21 O 4.444988 4.998707 5.099898 5.997081 3.294920 22 C 4.175578 5.057285 3.770836 4.464907 3.739516 23 O 5.083596 6.003534 4.426056 5.007225 4.759604 6 7 8 9 10 6 H 0.000000 7 C 2.207160 0.000000 8 C 3.526834 1.560423 0.000000 9 C 3.789154 2.560244 1.519578 0.000000 10 H 4.845666 3.523661 2.204680 1.074332 0.000000 11 H 2.483816 1.080201 2.201364 3.327419 4.193512 12 H 2.571667 1.084796 2.162500 3.243793 4.178228 13 H 4.203302 2.206379 1.079192 2.158407 2.481580 14 H 4.180479 2.162981 1.084862 2.098125 2.565021 15 O 3.975302 3.062856 3.079749 3.578986 4.016624 16 C 2.657294 2.889881 3.227331 2.960687 3.669967 17 C 3.697712 3.216273 2.852676 2.238094 2.611094 18 H 2.646783 3.584134 4.099725 3.662750 4.393610 19 H 4.437135 4.070867 3.504779 2.461745 2.523181 20 C 2.946348 2.862490 3.433693 3.764766 4.455756 21 O 3.036753 3.379868 4.296623 4.807583 5.575239 22 C 4.425935 3.367002 2.794889 2.789568 2.940417 23 O 5.525623 4.183608 3.254544 3.246020 3.013299 11 12 13 14 15 11 H 0.000000 12 H 1.734882 0.000000 13 H 2.365604 2.881791 0.000000 14 H 2.883125 2.243372 1.730203 0.000000 15 O 2.503402 4.059041 2.546695 4.079736 0.000000 16 C 2.927189 3.912530 3.429751 4.273704 2.305215 17 C 3.409819 4.263285 2.889011 3.872019 2.309239 18 H 3.686668 4.496634 4.435232 5.088577 3.276986 19 H 4.405188 5.057805 3.602301 4.403977 3.286005 20 C 2.347442 3.852635 3.320759 4.474509 1.394800 21 O 2.643988 4.183335 4.210194 5.256598 2.266298 22 C 3.232395 4.402398 2.273175 3.784401 1.393636 23 O 4.074175 5.126632 2.487083 4.045105 2.265058 16 17 18 19 20 16 C 0.000000 17 C 1.369117 0.000000 18 H 1.062525 2.176125 0.000000 19 H 2.182937 1.062315 2.645362 0.000000 20 C 1.479342 2.307906 2.205532 3.309347 0.000000 21 O 2.434168 3.472806 2.805691 4.444860 1.191059 22 C 2.304780 1.482078 3.302892 2.216498 2.283958 23 O 3.470866 2.435944 4.441435 2.818306 3.411767 21 22 23 21 O 0.000000 22 C 3.410810 0.000000 23 O 4.473693 1.191555 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302107 -0.781251 -0.566017 2 1 0 2.883689 -1.355780 -1.260838 3 6 0 2.330043 0.616082 -0.632313 4 1 0 2.933614 1.096898 -1.377702 5 6 0 1.327983 -1.388624 0.179969 6 1 0 1.164630 -2.447157 0.106738 7 6 0 0.840025 -0.733491 1.459341 8 6 0 0.878516 0.824969 1.391217 9 6 0 1.391474 1.334844 0.054797 10 1 0 1.288326 2.392339 -0.104116 11 1 0 -0.139977 -1.096538 1.732521 12 1 0 1.518067 -1.057630 2.241630 13 1 0 -0.075217 1.266243 1.636832 14 1 0 1.578387 1.182583 2.139025 15 8 0 -1.926328 0.036143 0.393490 16 6 0 -0.386793 -0.698636 -1.156976 17 6 0 -0.355541 0.669992 -1.176048 18 1 0 -0.095943 -1.349041 -1.945227 19 1 0 -0.015507 1.295025 -1.964859 20 6 0 -1.447372 -1.122912 -0.216968 21 8 0 -1.862056 -2.204559 0.059976 22 6 0 -1.378775 1.160010 -0.222409 23 8 0 -1.717876 2.266811 0.060090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2086360 0.9199842 0.6964092 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.2456629772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 -0.006318 0.015349 -0.017161 Ang= -2.74 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602206814 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002043992 -0.000448428 -0.000676677 2 1 -0.000182342 0.000281124 -0.000533438 3 6 0.001700148 0.000273738 0.000014394 4 1 0.000092624 -0.000241021 -0.000458590 5 6 -0.000655679 0.000992309 -0.000094983 6 1 0.000924779 -0.000319153 -0.000427644 7 6 -0.001199259 0.000665702 0.001432217 8 6 0.002486427 -0.000886086 0.001905460 9 6 -0.001600064 0.001039839 0.004015721 10 1 0.001050652 -0.000122704 -0.000802006 11 1 0.002460603 0.000885042 0.001608433 12 1 -0.000193433 -0.000398852 -0.000186720 13 1 0.002972532 -0.000859162 0.001969189 14 1 0.000241681 -0.000042384 -0.000204500 15 8 -0.002215335 0.000510553 -0.001875998 16 6 -0.001892028 -0.002295138 -0.001920573 17 6 0.000416291 0.001549874 0.001623396 18 1 0.002225000 -0.000743197 0.000222323 19 1 -0.001637036 -0.000445217 -0.001660113 20 6 0.000450633 -0.001469852 -0.000278744 21 8 -0.000493175 -0.000250401 -0.000224998 22 6 -0.002189355 0.002359467 -0.002331151 23 8 -0.000719672 -0.000036052 -0.001114998 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015721 RMS 0.001363534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007064557 RMS 0.001774247 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06261 -0.00383 0.00111 0.00560 0.01057 Eigenvalues --- 0.01199 0.01695 0.01931 0.02238 0.02652 Eigenvalues --- 0.02687 0.02934 0.03458 0.03579 0.03749 Eigenvalues --- 0.04146 0.04338 0.04494 0.04671 0.04693 Eigenvalues --- 0.05018 0.05283 0.05348 0.05739 0.06709 Eigenvalues --- 0.07259 0.07867 0.08160 0.09057 0.09260 Eigenvalues --- 0.09991 0.11928 0.12166 0.12410 0.12999 Eigenvalues --- 0.16362 0.17729 0.18492 0.20022 0.21762 Eigenvalues --- 0.22684 0.23334 0.24780 0.25285 0.25452 Eigenvalues --- 0.26479 0.29198 0.32771 0.36885 0.37297 Eigenvalues --- 0.37598 0.37928 0.38141 0.38163 0.38346 Eigenvalues --- 0.38412 0.38470 0.40168 0.40290 0.40386 Eigenvalues --- 0.62220 1.03342 1.04587 Eigenvectors required to have negative eigenvalues: R8 R16 D14 D6 D86 1 -0.61092 -0.56994 0.13112 -0.12940 -0.12910 D73 D85 D71 D11 D79 1 0.12035 -0.11821 -0.11494 0.11276 0.10928 RFO step: Lambda0=1.119213820D-04 Lambda=-6.68730575D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.10071551 RMS(Int)= 0.00501854 Iteration 2 RMS(Cart)= 0.00633483 RMS(Int)= 0.00099195 Iteration 3 RMS(Cart)= 0.00002040 RMS(Int)= 0.00099181 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02747 0.00010 0.00000 0.00046 0.00046 2.02793 R2 2.64407 -0.00219 0.00000 -0.01026 -0.01001 2.63406 R3 2.58714 -0.00171 0.00000 0.00312 0.00399 2.59113 R4 2.02746 0.00025 0.00000 0.00052 0.00052 2.02799 R5 2.58392 0.00011 0.00000 0.01367 0.01303 2.59695 R6 2.02874 0.00026 0.00000 -0.00068 -0.00068 2.02807 R7 2.86846 0.00226 0.00000 -0.00862 -0.00887 2.85960 R8 4.31088 0.00239 0.00000 0.08849 0.08912 4.40000 R9 2.94877 -0.00003 0.00000 0.00074 0.00097 2.94974 R10 2.04128 -0.00214 0.00000 -0.00334 -0.00334 2.03794 R11 2.04997 -0.00015 0.00000 0.00069 0.00069 2.05066 R12 2.87159 0.00222 0.00000 0.01879 0.01915 2.89074 R13 2.03938 -0.00255 0.00000 -0.00844 -0.00844 2.03094 R14 2.05009 -0.00001 0.00000 -0.00083 -0.00083 2.04926 R15 2.03019 -0.00017 0.00000 0.00038 0.00038 2.03058 R16 4.22938 0.00706 0.00000 -0.15438 -0.15529 4.07410 R17 2.63579 0.00088 0.00000 0.01440 0.01488 2.65067 R18 2.63359 0.00017 0.00000 -0.00487 -0.00514 2.62845 R19 2.58726 0.00434 0.00000 -0.00300 -0.00360 2.58366 R20 2.00788 0.00095 0.00000 -0.00043 -0.00043 2.00745 R21 2.79555 0.00055 0.00000 -0.01388 -0.01308 2.78247 R22 2.00748 0.00046 0.00000 0.00335 0.00335 2.01083 R23 2.80072 0.00022 0.00000 0.01401 0.01309 2.81381 R24 2.25077 0.00033 0.00000 0.00069 0.00069 2.25147 R25 2.25171 -0.00007 0.00000 -0.00080 -0.00080 2.25091 A1 2.08665 -0.00065 0.00000 -0.00177 -0.00200 2.08465 A2 2.09556 -0.00017 0.00000 0.00118 0.00121 2.09677 A3 2.07497 0.00094 0.00000 0.00170 0.00196 2.07693 A4 2.08485 -0.00041 0.00000 -0.00041 0.00023 2.08508 A5 2.07996 0.00020 0.00000 -0.00781 -0.00923 2.07074 A6 2.09405 0.00022 0.00000 0.00238 0.00270 2.09674 A7 2.10427 -0.00041 0.00000 -0.00371 -0.00553 2.09875 A8 2.09037 -0.00073 0.00000 0.00328 0.00289 2.09326 A9 1.65221 -0.00376 0.00000 -0.05753 -0.05610 1.59610 A10 2.01987 0.00060 0.00000 0.01973 0.02047 2.04034 A11 1.71517 -0.00119 0.00000 -0.02409 -0.02463 1.69054 A12 1.69288 0.00654 0.00000 0.03413 0.03269 1.72557 A13 1.96744 -0.00053 0.00000 -0.01086 -0.01241 1.95503 A14 1.93879 0.00168 0.00000 0.00300 0.00326 1.94205 A15 1.85242 -0.00073 0.00000 0.00328 0.00394 1.85636 A16 1.94882 -0.00067 0.00000 0.01021 0.01080 1.95963 A17 1.89072 0.00086 0.00000 -0.00521 -0.00489 1.88583 A18 1.85903 -0.00063 0.00000 -0.00051 -0.00074 1.85829 A19 1.96258 -0.00025 0.00000 0.00287 0.00168 1.96426 A20 1.95697 -0.00124 0.00000 -0.00847 -0.00889 1.94808 A21 1.89130 0.00097 0.00000 -0.00312 -0.00262 1.88868 A22 1.94044 0.00153 0.00000 0.03556 0.03626 1.97670 A23 1.85235 -0.00045 0.00000 -0.02622 -0.02616 1.82619 A24 1.85298 -0.00054 0.00000 -0.00331 -0.00323 1.84975 A25 2.09125 -0.00127 0.00000 -0.03950 -0.04104 2.05021 A26 2.10481 -0.00063 0.00000 -0.01751 -0.01831 2.08650 A27 1.67427 -0.00409 0.00000 -0.01913 -0.01847 1.65580 A28 2.01303 0.00125 0.00000 0.02204 0.02007 2.03310 A29 1.69158 0.00651 0.00000 0.13568 0.13615 1.82773 A30 1.70733 -0.00056 0.00000 -0.02774 -0.02959 1.67775 A31 1.91962 0.00071 0.00000 -0.00429 -0.00702 1.91260 A32 1.86854 0.00016 0.00000 0.00726 0.00604 1.87458 A33 1.61468 -0.00263 0.00000 -0.11012 -0.10940 1.50528 A34 1.65064 0.00352 0.00000 0.02955 0.03112 1.68176 A35 2.20847 0.00143 0.00000 0.03320 0.03190 2.24038 A36 1.88800 -0.00107 0.00000 0.00992 0.00782 1.89582 A37 2.08528 -0.00064 0.00000 -0.00315 -0.00397 2.08131 A38 1.88295 -0.00201 0.00000 -0.00489 -0.00675 1.87621 A39 1.55452 -0.00004 0.00000 0.01946 0.02122 1.57574 A40 1.65774 0.00455 0.00000 0.07666 0.07758 1.73532 A41 2.22158 0.00058 0.00000 0.00101 0.00025 2.22183 A42 1.88156 0.00009 0.00000 -0.00699 -0.00898 1.87258 A43 2.09930 -0.00164 0.00000 -0.03223 -0.03376 2.06554 A44 1.86081 0.00040 0.00000 -0.00589 -0.00687 1.85393 A45 2.13333 -0.00027 0.00000 -0.00319 -0.00302 2.13030 A46 2.28870 -0.00009 0.00000 0.01003 0.01019 2.29890 A47 1.86397 0.00001 0.00000 -0.00670 -0.01026 1.85371 A48 2.13232 0.00027 0.00000 0.01371 0.01524 2.14756 A49 2.28649 -0.00025 0.00000 -0.00612 -0.00458 2.28191 D1 -0.00040 0.00016 0.00000 0.01245 0.01212 0.01172 D2 2.90606 0.00022 0.00000 -0.01500 -0.01562 2.89044 D3 -2.89922 -0.00039 0.00000 0.00719 0.00651 -2.89270 D4 0.00724 -0.00032 0.00000 -0.02026 -0.02122 -0.01399 D5 0.04376 -0.00041 0.00000 -0.07949 -0.07929 -0.03552 D6 2.77926 -0.00182 0.00000 -0.02050 -0.02062 2.75864 D7 -1.74458 0.00343 0.00000 -0.01440 -0.01544 -1.76002 D8 2.94131 0.00007 0.00000 -0.07462 -0.07410 2.86722 D9 -0.60637 -0.00134 0.00000 -0.01563 -0.01543 -0.62180 D10 1.15297 0.00391 0.00000 -0.00954 -0.01025 1.14272 D11 0.59842 0.00190 0.00000 0.07802 0.07688 0.67530 D12 -2.96587 0.00042 0.00000 -0.01170 -0.01088 -2.97675 D13 -1.17287 -0.00298 0.00000 -0.06087 -0.06078 -1.23365 D14 -2.77957 0.00188 0.00000 0.05003 0.04860 -2.73098 D15 -0.06068 0.00041 0.00000 -0.03969 -0.03916 -0.09984 D16 1.73233 -0.00299 0.00000 -0.08886 -0.08906 1.64326 D17 0.56492 0.00082 0.00000 -0.02560 -0.02533 0.53959 D18 2.76722 0.00085 0.00000 -0.01806 -0.01803 2.74919 D19 -1.50212 0.00053 0.00000 -0.01530 -0.01502 -1.51713 D20 -2.96384 -0.00073 0.00000 0.02557 0.02574 -2.93810 D21 -0.76155 -0.00070 0.00000 0.03311 0.03303 -0.72851 D22 1.25230 -0.00102 0.00000 0.03587 0.03605 1.28835 D23 -1.17120 0.00147 0.00000 0.02066 0.02031 -1.15088 D24 1.03110 0.00150 0.00000 0.02821 0.02761 1.05871 D25 3.04495 0.00118 0.00000 0.03097 0.03062 3.07557 D26 -1.02922 -0.00152 0.00000 0.03235 0.03175 -0.99747 D27 1.23192 -0.00106 0.00000 0.02301 0.02459 1.25651 D28 -2.95958 -0.00167 0.00000 0.00975 0.01052 -2.94906 D29 3.12758 -0.00004 0.00000 0.05342 0.05145 -3.10416 D30 -0.89447 0.00043 0.00000 0.04408 0.04429 -0.85017 D31 1.19722 -0.00019 0.00000 0.03082 0.03022 1.22744 D32 1.07898 -0.00189 0.00000 0.03042 0.02856 1.10754 D33 -2.94306 -0.00143 0.00000 0.02108 0.02140 -2.92166 D34 -0.85138 -0.00204 0.00000 0.00782 0.00733 -0.84405 D35 0.00407 0.00050 0.00000 0.08406 0.08358 0.08765 D36 2.20587 0.00136 0.00000 0.12748 0.12688 2.33275 D37 -2.03786 0.00058 0.00000 0.11658 0.11626 -1.92160 D38 -2.19282 -0.00079 0.00000 0.08044 0.08043 -2.11239 D39 0.00898 0.00007 0.00000 0.12386 0.12373 0.13271 D40 2.04843 -0.00071 0.00000 0.11296 0.11311 2.16154 D41 2.04857 -0.00016 0.00000 0.07839 0.07816 2.12673 D42 -2.03282 0.00070 0.00000 0.12182 0.12146 -1.91136 D43 0.00664 -0.00007 0.00000 0.11092 0.11084 0.11747 D44 -0.56786 -0.00156 0.00000 -0.11204 -0.11131 -0.67917 D45 2.97512 0.00025 0.00000 -0.01856 -0.01787 2.95725 D46 1.19358 -0.00272 0.00000 -0.06142 -0.06420 1.12939 D47 -2.77856 -0.00093 0.00000 -0.13153 -0.13070 -2.90925 D48 0.76442 0.00088 0.00000 -0.03805 -0.03725 0.72717 D49 -1.01711 -0.00209 0.00000 -0.08091 -0.08358 -1.10069 D50 1.49715 -0.00080 0.00000 -0.13064 -0.12962 1.36753 D51 -1.24306 0.00101 0.00000 -0.03716 -0.03618 -1.27924 D52 -3.02459 -0.00196 0.00000 -0.08002 -0.08251 -3.10710 D53 0.97074 0.00126 0.00000 0.07334 0.07348 1.04421 D54 -1.28342 0.00113 0.00000 0.06559 0.06626 -1.21716 D55 2.89981 0.00264 0.00000 0.09372 0.09233 2.99214 D56 -1.14249 0.00213 0.00000 0.09139 0.09112 -1.05137 D57 2.88654 0.00201 0.00000 0.08365 0.08391 2.97044 D58 0.78658 0.00351 0.00000 0.11177 0.10997 0.89656 D59 3.10109 -0.00044 0.00000 0.04516 0.04554 -3.13656 D60 0.84693 -0.00057 0.00000 0.03742 0.03833 0.88525 D61 -1.25302 0.00094 0.00000 0.06554 0.06439 -1.18863 D62 0.14162 -0.00090 0.00000 0.07482 0.07472 0.21635 D63 -3.02548 0.00066 0.00000 0.10963 0.10967 -2.91582 D64 -0.12889 0.00046 0.00000 -0.13250 -0.13183 -0.26072 D65 3.04001 -0.00035 0.00000 -0.16256 -0.16190 2.87812 D66 0.03286 -0.00009 0.00000 -0.05505 -0.05613 -0.02327 D67 1.82981 -0.00158 0.00000 -0.03235 -0.03300 1.79680 D68 -1.73876 -0.00444 0.00000 -0.13638 -0.13702 -1.87579 D69 -1.82640 0.00257 0.00000 0.07015 0.07100 -1.75540 D70 -0.02945 0.00108 0.00000 0.09284 0.09413 0.06467 D71 2.68516 -0.00178 0.00000 -0.01119 -0.00989 2.67527 D72 1.79335 0.00350 0.00000 -0.01544 -0.01570 1.77765 D73 -2.69289 0.00201 0.00000 0.00725 0.00743 -2.68546 D74 0.02172 -0.00085 0.00000 -0.09678 -0.09658 -0.07486 D75 1.81414 0.00246 0.00000 0.03895 0.03877 1.85291 D76 -1.29879 0.00071 0.00000 0.00016 -0.00059 -1.29939 D77 -0.09934 0.00118 0.00000 0.01801 0.01838 -0.08097 D78 3.07091 -0.00057 0.00000 -0.02077 -0.02099 3.04992 D79 -2.80231 0.00135 0.00000 -0.07183 -0.07026 -2.87258 D80 0.36794 -0.00039 0.00000 -0.11062 -0.10963 0.25831 D81 -1.86670 0.00067 0.00000 0.12070 0.12162 -1.74508 D82 1.24425 0.00159 0.00000 0.15485 0.15531 1.39956 D83 0.06357 0.00024 0.00000 0.14278 0.14214 0.20571 D84 -3.10866 0.00116 0.00000 0.17693 0.17582 -2.93284 D85 2.81371 -0.00177 0.00000 0.05649 0.05819 2.87190 D86 -0.35853 -0.00085 0.00000 0.09063 0.09188 -0.26665 Item Value Threshold Converged? Maximum Force 0.007065 0.000450 NO RMS Force 0.001774 0.000300 NO Maximum Displacement 0.631198 0.001800 NO RMS Displacement 0.099732 0.001200 NO Predicted change in Energy=-5.157872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168040 -0.746354 -0.671825 2 1 0 2.775085 -1.259241 -1.392980 3 6 0 2.083517 0.644371 -0.712508 4 1 0 2.617794 1.183752 -1.470993 5 6 0 1.269616 -1.444831 0.093064 6 1 0 1.145779 -2.501478 -0.048124 7 6 0 0.786910 -0.868284 1.406252 8 6 0 0.749282 0.692003 1.381640 9 6 0 1.089159 1.265194 0.004703 10 1 0 0.913156 2.316145 -0.133676 11 1 0 -0.159716 -1.295544 1.696709 12 1 0 1.506741 -1.175443 2.157965 13 1 0 -0.171912 1.072222 1.783972 14 1 0 1.534151 1.060288 2.033037 15 8 0 -2.132242 -0.094833 0.204383 16 6 0 -0.498465 -0.773629 -1.265143 17 6 0 -0.508283 0.593488 -1.277863 18 1 0 -0.099680 -1.436904 -1.992817 19 1 0 -0.161501 1.233648 -2.053891 20 6 0 -1.574283 -1.243305 -0.376303 21 8 0 -1.980420 -2.336428 -0.132109 22 6 0 -1.675380 1.035263 -0.465548 23 8 0 -2.183354 2.106757 -0.353064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073136 0.000000 3 C 1.393885 2.136597 0.000000 4 H 2.136880 2.449294 1.073165 0.000000 5 C 1.371165 2.123490 2.382467 3.342650 0.000000 6 H 2.124731 2.450802 3.349198 4.215720 1.073206 7 C 2.498157 3.455631 2.908343 3.980141 1.513233 8 C 2.880705 3.950918 2.483527 3.445384 2.548968 9 C 2.380756 3.341951 1.374249 2.126273 2.717464 10 H 3.353094 4.223270 2.121231 2.444693 3.784629 11 H 3.366009 4.261521 3.820955 4.888334 2.153359 12 H 2.937540 3.771595 3.447319 4.468733 2.095856 13 H 3.848835 4.920725 3.391523 4.288321 3.357488 14 H 3.313917 4.319459 2.830691 3.669844 3.179480 15 O 4.436738 5.290489 4.377183 5.196586 3.661628 16 C 2.731853 3.311841 2.997126 3.685754 2.328379 17 C 3.053713 3.771785 2.653232 3.187172 3.032344 18 H 2.713748 2.942047 3.276773 3.811141 2.495182 19 H 3.355187 3.908304 2.680795 2.840201 3.719108 20 C 3.786723 4.466642 4.129873 4.966131 2.889408 21 O 4.475416 5.036363 5.073225 5.943723 3.377629 22 C 4.241296 5.092300 3.787228 4.411838 3.890491 23 O 5.213106 6.082556 4.524816 5.015249 4.973510 6 7 8 9 10 6 H 0.000000 7 C 2.216149 0.000000 8 C 3.521328 1.560934 0.000000 9 C 3.767468 2.570490 1.529712 0.000000 10 H 4.823994 3.539478 2.227302 1.074534 0.000000 11 H 2.490589 1.078433 2.208142 3.313602 4.188755 12 H 2.599132 1.085162 2.159579 3.281405 4.218430 13 H 4.226608 2.197174 1.074726 2.189370 2.530236 14 H 4.143457 2.161161 1.084423 2.086659 2.580206 15 O 4.074447 3.250255 3.210642 3.502424 3.898916 16 C 2.677710 2.966057 3.272676 2.879212 3.580446 17 C 3.718467 3.319454 2.943489 2.155919 2.509422 18 H 2.542895 3.558516 4.079208 3.564373 4.309015 19 H 4.436581 4.158147 3.595244 2.408933 2.452328 20 C 3.014869 2.982175 3.497818 3.678540 4.349241 21 O 3.131679 3.490002 4.349034 4.734207 5.478980 22 C 4.543316 3.631803 3.067396 2.813660 2.907115 23 O 5.693148 4.557249 3.689319 3.397877 3.111326 11 12 13 14 15 11 H 0.000000 12 H 1.733281 0.000000 13 H 2.369405 2.830149 0.000000 14 H 2.921001 2.239386 1.724189 0.000000 15 O 2.749473 4.269238 2.774890 4.256844 0.000000 16 C 3.026502 3.987477 3.579233 4.286347 2.299890 17 C 3.540907 4.358251 3.117237 3.918099 2.303928 18 H 3.692721 4.458468 4.534872 5.011274 3.280267 19 H 4.523696 5.130934 3.841271 4.428123 3.278488 20 C 2.510200 3.989966 3.463393 4.557830 1.402676 21 O 2.782620 4.330429 4.308243 5.345816 2.271788 22 C 3.522110 4.679310 2.705943 4.067511 1.390916 23 O 4.457839 5.540298 3.111766 4.539650 2.271642 16 17 18 19 20 16 C 0.000000 17 C 1.367212 0.000000 18 H 1.062296 2.191029 0.000000 19 H 2.182849 1.064087 2.671965 0.000000 20 C 1.472418 2.307157 2.196600 3.308406 0.000000 21 O 2.433576 3.473377 2.794380 4.443777 1.191426 22 C 2.301428 1.489005 3.305600 2.203184 2.282555 23 O 3.459387 2.439487 4.425835 2.782628 3.405058 21 22 23 21 O 0.000000 22 C 3.401842 0.000000 23 O 4.453301 1.191129 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336178 -0.456915 -0.756814 2 1 0 2.914144 -0.878885 -1.556513 3 6 0 2.160591 0.924401 -0.693167 4 1 0 2.596404 1.547398 -1.450547 5 6 0 1.548761 -1.263756 0.023618 6 1 0 1.481174 -2.315003 -0.181524 7 6 0 1.138374 -0.808335 1.407109 8 6 0 0.999979 0.743963 1.495059 9 6 0 1.190201 1.427441 0.139812 10 1 0 0.937261 2.470565 0.089432 11 1 0 0.247391 -1.317659 1.738402 12 1 0 1.934739 -1.113462 2.078136 13 1 0 0.092131 1.032973 1.992371 14 1 0 1.810069 1.122242 2.108762 15 8 0 -1.911674 -0.161014 0.489317 16 6 0 -0.362495 -0.628900 -1.144888 17 6 0 -0.460011 0.732235 -1.060801 18 1 0 0.017327 -1.214482 -1.945701 19 1 0 -0.218513 1.443805 -1.814213 20 6 0 -1.330842 -1.228221 -0.211543 21 8 0 -1.645712 -2.360242 -0.014356 22 6 0 -1.583167 1.038969 -0.132592 23 8 0 -2.147306 2.063409 0.093369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2049759 0.8778307 0.6782894 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.5758724245 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997472 -0.034747 -0.024705 -0.056855 Ang= -8.15 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.599249515 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002634545 0.000789721 0.000455701 2 1 -0.001010597 -0.000019041 -0.000930432 3 6 0.003871201 -0.001062561 -0.001013813 4 1 0.000253043 -0.000157807 -0.000046708 5 6 -0.004198154 0.002046655 -0.005327592 6 1 0.002287487 -0.000843308 0.002166744 7 6 -0.000861030 0.001029922 -0.001003705 8 6 0.002938386 0.000588150 -0.003901420 9 6 -0.000959608 0.003691485 0.004934781 10 1 0.000885855 0.000202136 0.002096725 11 1 -0.001648573 0.000537996 -0.000252958 12 1 -0.000479770 -0.000847323 -0.000113855 13 1 -0.005861590 0.000879805 -0.003110152 14 1 -0.000081844 -0.000446502 0.000469400 15 8 -0.004830260 -0.000554374 -0.001134069 16 6 0.003639402 -0.017413913 0.003202553 17 6 0.002156365 0.010057463 0.001651250 18 1 -0.001429214 0.002280846 -0.002698344 19 1 -0.002771291 -0.002659671 -0.002974068 20 6 -0.002626711 0.001633238 -0.001071990 21 8 0.002237246 -0.000186992 0.002640640 22 6 0.003709242 0.001309110 0.003768078 23 8 0.002145870 -0.000855034 0.002193233 ------------------------------------------------------------------- Cartesian Forces: Max 0.017413913 RMS 0.003338394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007085180 RMS 0.001975338 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06290 0.00109 0.00200 0.00792 0.01120 Eigenvalues --- 0.01332 0.01704 0.01944 0.02240 0.02689 Eigenvalues --- 0.02739 0.02939 0.03458 0.03648 0.03799 Eigenvalues --- 0.04179 0.04380 0.04481 0.04669 0.04703 Eigenvalues --- 0.05024 0.05284 0.05525 0.05743 0.06772 Eigenvalues --- 0.07295 0.07907 0.08163 0.09057 0.09289 Eigenvalues --- 0.10646 0.11985 0.12239 0.12682 0.13118 Eigenvalues --- 0.16423 0.17750 0.18569 0.20023 0.22166 Eigenvalues --- 0.22758 0.23339 0.24745 0.25271 0.25444 Eigenvalues --- 0.26430 0.29200 0.32631 0.36896 0.37344 Eigenvalues --- 0.37464 0.37933 0.38136 0.38175 0.38352 Eigenvalues --- 0.38416 0.38472 0.40186 0.40291 0.40424 Eigenvalues --- 0.62241 1.03335 1.04589 Eigenvectors required to have negative eigenvalues: R8 R16 D14 D6 D73 1 0.59824 0.58481 -0.13120 0.13074 -0.11963 D86 D71 D11 D44 D85 1 0.11892 0.11563 -0.11556 0.11354 0.11046 RFO step: Lambda0=1.617529300D-04 Lambda=-6.16659754D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04653258 RMS(Int)= 0.00105194 Iteration 2 RMS(Cart)= 0.00132654 RMS(Int)= 0.00033325 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00033325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02793 0.00006 0.00000 0.00010 0.00010 2.02804 R2 2.63406 0.00247 0.00000 0.00512 0.00523 2.63929 R3 2.59113 0.00302 0.00000 -0.00247 -0.00221 2.58891 R4 2.02799 0.00008 0.00000 -0.00022 -0.00022 2.02776 R5 2.59695 0.00515 0.00000 0.00397 0.00383 2.60078 R6 2.02807 0.00028 0.00000 0.00081 0.00081 2.02887 R7 2.85960 0.00014 0.00000 0.00589 0.00570 2.86530 R8 4.40000 -0.00470 0.00000 -0.05921 -0.05917 4.34083 R9 2.94974 -0.00058 0.00000 -0.00490 -0.00455 2.94519 R10 2.03794 0.00117 0.00000 0.00072 0.00072 2.03867 R11 2.05066 -0.00016 0.00000 -0.00057 -0.00057 2.05009 R12 2.89074 -0.00617 0.00000 -0.01997 -0.01953 2.87120 R13 2.03094 0.00417 0.00000 0.00764 0.00764 2.03857 R14 2.04926 0.00007 0.00000 0.00058 0.00058 2.04984 R15 2.03058 -0.00022 0.00000 -0.00063 -0.00063 2.02994 R16 4.07410 -0.00111 0.00000 0.13156 0.13126 4.20535 R17 2.65067 0.00232 0.00000 -0.00750 -0.00743 2.64324 R18 2.62845 0.00225 0.00000 0.00561 0.00541 2.63386 R19 2.58366 0.00709 0.00000 0.03124 0.03086 2.61452 R20 2.00745 -0.00011 0.00000 0.00045 0.00045 2.00790 R21 2.78247 0.00147 0.00000 0.01075 0.01107 2.79354 R22 2.01083 -0.00033 0.00000 -0.00115 -0.00115 2.00968 R23 2.81381 -0.00006 0.00000 -0.00910 -0.00939 2.80442 R24 2.25147 -0.00005 0.00000 -0.00014 -0.00014 2.25133 R25 2.25091 -0.00148 0.00000 -0.00030 -0.00030 2.25061 A1 2.08465 0.00045 0.00000 0.00058 0.00039 2.08504 A2 2.09677 -0.00015 0.00000 -0.00385 -0.00394 2.09283 A3 2.07693 -0.00028 0.00000 0.00068 0.00094 2.07787 A4 2.08508 0.00005 0.00000 -0.00246 -0.00233 2.08275 A5 2.07074 -0.00083 0.00000 0.00084 0.00070 2.07144 A6 2.09674 0.00076 0.00000 0.00166 0.00166 2.09841 A7 2.09875 0.00071 0.00000 0.00061 0.00001 2.09875 A8 2.09326 -0.00044 0.00000 0.00405 0.00377 2.09703 A9 1.59610 0.00535 0.00000 0.04246 0.04308 1.63919 A10 2.04034 -0.00025 0.00000 -0.01482 -0.01449 2.02586 A11 1.69054 0.00018 0.00000 0.00770 0.00730 1.69784 A12 1.72557 -0.00566 0.00000 -0.02019 -0.02069 1.70488 A13 1.95503 0.00089 0.00000 0.00597 0.00558 1.96062 A14 1.94205 -0.00112 0.00000 -0.00152 -0.00146 1.94059 A15 1.85636 0.00056 0.00000 0.00159 0.00173 1.85809 A16 1.95963 0.00051 0.00000 -0.00714 -0.00686 1.95277 A17 1.88583 -0.00111 0.00000 0.00475 0.00466 1.89049 A18 1.85829 0.00023 0.00000 -0.00340 -0.00345 1.85484 A19 1.96426 0.00170 0.00000 0.00227 0.00258 1.96683 A20 1.94808 0.00077 0.00000 0.00412 0.00395 1.95203 A21 1.88868 -0.00156 0.00000 -0.00203 -0.00216 1.88652 A22 1.97670 -0.00252 0.00000 -0.01982 -0.01985 1.95685 A23 1.82619 0.00012 0.00000 0.01024 0.01010 1.83629 A24 1.84975 0.00143 0.00000 0.00672 0.00683 1.85658 A25 2.05021 0.00102 0.00000 0.02100 0.02019 2.07040 A26 2.08650 0.00036 0.00000 0.00721 0.00705 2.09354 A27 1.65580 0.00335 0.00000 -0.00301 -0.00289 1.65291 A28 2.03310 -0.00078 0.00000 -0.00776 -0.00777 2.02532 A29 1.82773 -0.00661 0.00000 -0.06742 -0.06698 1.76075 A30 1.67775 0.00202 0.00000 0.02940 0.02896 1.70671 A31 1.91260 0.00091 0.00000 0.00868 0.00768 1.92028 A32 1.87458 -0.00190 0.00000 -0.01628 -0.01664 1.85794 A33 1.50528 0.00307 0.00000 0.05933 0.05923 1.56450 A34 1.68176 -0.00104 0.00000 0.00208 0.00249 1.68425 A35 2.24038 -0.00149 0.00000 -0.02891 -0.02856 2.21182 A36 1.89582 -0.00082 0.00000 -0.01189 -0.01256 1.88326 A37 2.08131 0.00226 0.00000 0.02314 0.02213 2.10344 A38 1.87621 0.00165 0.00000 0.00875 0.00834 1.88455 A39 1.57574 0.00162 0.00000 0.00773 0.00837 1.58412 A40 1.73532 -0.00400 0.00000 -0.04468 -0.04468 1.69065 A41 2.22183 -0.00164 0.00000 -0.01189 -0.01200 2.20983 A42 1.87258 -0.00004 0.00000 0.00613 0.00583 1.87841 A43 2.06554 0.00187 0.00000 0.01860 0.01875 2.08429 A44 1.85393 0.00004 0.00000 0.00918 0.00894 1.86288 A45 2.13030 -0.00007 0.00000 -0.00098 -0.00097 2.12933 A46 2.29890 0.00005 0.00000 -0.00799 -0.00798 2.29092 A47 1.85371 0.00042 0.00000 0.00879 0.00770 1.86140 A48 2.14756 -0.00054 0.00000 -0.01089 -0.01035 2.13722 A49 2.28191 0.00012 0.00000 0.00211 0.00265 2.28456 D1 0.01172 0.00027 0.00000 -0.00353 -0.00366 0.00806 D2 2.89044 0.00030 0.00000 -0.00306 -0.00327 2.88717 D3 -2.89270 0.00023 0.00000 0.00916 0.00888 -2.88382 D4 -0.01399 0.00025 0.00000 0.00963 0.00928 -0.00470 D5 -0.03552 0.00216 0.00000 0.06910 0.06907 0.03355 D6 2.75864 0.00216 0.00000 0.03263 0.03243 2.79107 D7 -1.76002 -0.00131 0.00000 0.03485 0.03470 -1.72532 D8 2.86722 0.00229 0.00000 0.05694 0.05707 2.92429 D9 -0.62180 0.00229 0.00000 0.02046 0.02043 -0.60137 D10 1.14272 -0.00118 0.00000 0.02269 0.02270 1.16542 D11 0.67530 -0.00186 0.00000 -0.03575 -0.03605 0.63925 D12 -2.97675 -0.00083 0.00000 0.00466 0.00483 -2.97192 D13 -1.23365 0.00358 0.00000 0.03845 0.03830 -1.19535 D14 -2.73098 -0.00195 0.00000 -0.03592 -0.03626 -2.76724 D15 -0.09984 -0.00091 0.00000 0.00450 0.00461 -0.09523 D16 1.64326 0.00349 0.00000 0.03828 0.03808 1.68135 D17 0.53959 -0.00091 0.00000 -0.00989 -0.00996 0.52963 D18 2.74919 -0.00041 0.00000 -0.01594 -0.01590 2.73329 D19 -1.51713 -0.00039 0.00000 -0.01985 -0.01976 -1.53690 D20 -2.93810 -0.00072 0.00000 -0.04232 -0.04250 -2.98060 D21 -0.72851 -0.00022 0.00000 -0.04837 -0.04843 -0.77694 D22 1.28835 -0.00020 0.00000 -0.05229 -0.05230 1.23606 D23 -1.15088 -0.00371 0.00000 -0.04864 -0.04905 -1.19993 D24 1.05871 -0.00322 0.00000 -0.05469 -0.05499 1.00373 D25 3.07557 -0.00320 0.00000 -0.05861 -0.05885 3.01672 D26 -0.99747 0.00143 0.00000 0.00257 0.00237 -0.99511 D27 1.25651 0.00060 0.00000 -0.01009 -0.00992 1.24659 D28 -2.94906 0.00317 0.00000 0.01857 0.01890 -2.93016 D29 -3.10416 -0.00013 0.00000 -0.00540 -0.00602 -3.11018 D30 -0.85017 -0.00096 0.00000 -0.01806 -0.01831 -0.86848 D31 1.22744 0.00161 0.00000 0.01060 0.01051 1.23795 D32 1.10754 0.00134 0.00000 0.01258 0.01179 1.11933 D33 -2.92166 0.00051 0.00000 -0.00008 -0.00049 -2.92215 D34 -0.84405 0.00308 0.00000 0.02858 0.02833 -0.81572 D35 0.08765 -0.00054 0.00000 -0.01874 -0.01884 0.06881 D36 2.33275 -0.00191 0.00000 -0.04049 -0.04050 2.29225 D37 -1.92160 -0.00068 0.00000 -0.03123 -0.03128 -1.95288 D38 -2.11239 -0.00015 0.00000 -0.01577 -0.01586 -2.12825 D39 0.13271 -0.00153 0.00000 -0.03752 -0.03751 0.09519 D40 2.16154 -0.00030 0.00000 -0.02827 -0.02829 2.13325 D41 2.12673 -0.00004 0.00000 -0.01047 -0.01060 2.11613 D42 -1.91136 -0.00141 0.00000 -0.03222 -0.03225 -1.94361 D43 0.11747 -0.00018 0.00000 -0.02296 -0.02303 0.09445 D44 -0.67917 0.00171 0.00000 0.04061 0.04090 -0.63827 D45 2.95725 0.00039 0.00000 -0.00263 -0.00235 2.95490 D46 1.12939 0.00216 0.00000 0.00498 0.00459 1.13398 D47 -2.90925 0.00134 0.00000 0.04994 0.05009 -2.85916 D48 0.72717 0.00002 0.00000 0.00670 0.00684 0.73401 D49 -1.10069 0.00179 0.00000 0.01431 0.01378 -1.08691 D50 1.36753 0.00078 0.00000 0.04550 0.04577 1.41330 D51 -1.27924 -0.00054 0.00000 0.00226 0.00252 -1.27672 D52 -3.10710 0.00123 0.00000 0.00987 0.00946 -3.09764 D53 1.04421 -0.00087 0.00000 -0.01542 -0.01509 1.02912 D54 -1.21716 -0.00020 0.00000 -0.00808 -0.00789 -1.22504 D55 2.99214 -0.00203 0.00000 -0.02417 -0.02427 2.96787 D56 -1.05137 -0.00148 0.00000 -0.01981 -0.02006 -1.07144 D57 2.97044 -0.00081 0.00000 -0.01247 -0.01286 2.95758 D58 0.89656 -0.00264 0.00000 -0.02855 -0.02924 0.86731 D59 -3.13656 0.00041 0.00000 -0.00384 -0.00352 -3.14008 D60 0.88525 0.00108 0.00000 0.00350 0.00369 0.88894 D61 -1.18863 -0.00075 0.00000 -0.01259 -0.01270 -1.20133 D62 0.21635 -0.00111 0.00000 -0.05030 -0.05022 0.16613 D63 -2.91582 -0.00279 0.00000 -0.07053 -0.07041 -2.98623 D64 -0.26072 0.00168 0.00000 0.07404 0.07431 -0.18641 D65 2.87812 0.00100 0.00000 0.07548 0.07590 2.95401 D66 -0.02327 -0.00038 0.00000 0.00584 0.00516 -0.01811 D67 1.79680 0.00240 0.00000 0.01776 0.01740 1.81420 D68 -1.87579 0.00346 0.00000 0.05004 0.04969 -1.82610 D69 -1.75540 -0.00224 0.00000 -0.04753 -0.04727 -1.80267 D70 0.06467 0.00054 0.00000 -0.03562 -0.03504 0.02964 D71 2.67527 0.00160 0.00000 -0.00334 -0.00275 2.67252 D72 1.77765 -0.00267 0.00000 -0.00340 -0.00371 1.77394 D73 -2.68546 0.00010 0.00000 0.00851 0.00852 -2.67694 D74 -0.07486 0.00117 0.00000 0.04079 0.04081 -0.03405 D75 1.85291 -0.00274 0.00000 -0.01627 -0.01651 1.83641 D76 -1.29939 -0.00083 0.00000 0.00677 0.00634 -1.29305 D77 -0.08097 -0.00007 0.00000 0.00347 0.00353 -0.07744 D78 3.04992 0.00184 0.00000 0.02651 0.02637 3.07629 D79 -2.87258 0.00044 0.00000 0.05558 0.05645 -2.81613 D80 0.25831 0.00235 0.00000 0.07862 0.07929 0.33760 D81 -1.74508 -0.00209 0.00000 -0.06510 -0.06468 -1.80976 D82 1.39956 -0.00134 0.00000 -0.06666 -0.06642 1.33314 D83 0.20571 -0.00191 0.00000 -0.07164 -0.07165 0.13406 D84 -2.93284 -0.00116 0.00000 -0.07320 -0.07339 -3.00623 D85 2.87190 -0.00214 0.00000 -0.05317 -0.05268 2.81921 D86 -0.26665 -0.00139 0.00000 -0.05474 -0.05442 -0.32107 Item Value Threshold Converged? Maximum Force 0.007085 0.000450 NO RMS Force 0.001975 0.000300 NO Maximum Displacement 0.242096 0.001800 NO RMS Displacement 0.046744 0.001200 NO Predicted change in Energy=-3.466715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184268 -0.736992 -0.677557 2 1 0 2.783845 -1.254782 -1.401531 3 6 0 2.124855 0.658103 -0.706193 4 1 0 2.674344 1.192338 -1.457249 5 6 0 1.263395 -1.426983 0.065941 6 1 0 1.160444 -2.489274 -0.050802 7 6 0 0.746429 -0.846416 1.367747 8 6 0 0.725956 0.711918 1.354486 9 6 0 1.136400 1.292074 0.011557 10 1 0 0.972208 2.345843 -0.116966 11 1 0 -0.217022 -1.259080 1.623314 12 1 0 1.431899 -1.171800 2.143107 13 1 0 -0.219947 1.103799 1.694243 14 1 0 1.473226 1.064566 2.057238 15 8 0 -2.123444 -0.124926 0.228531 16 6 0 -0.504652 -0.815028 -1.266744 17 6 0 -0.522318 0.568302 -1.283477 18 1 0 -0.140282 -1.455146 -2.032553 19 1 0 -0.196445 1.197249 -2.076710 20 6 0 -1.570913 -1.272064 -0.350495 21 8 0 -1.955208 -2.365723 -0.075641 22 6 0 -1.636512 1.014054 -0.410412 23 8 0 -2.096533 2.096826 -0.224952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073190 0.000000 3 C 1.396653 2.139367 0.000000 4 H 2.137851 2.450202 1.073046 0.000000 5 C 1.369994 2.120117 2.384510 3.342413 0.000000 6 H 2.124036 2.446195 3.356428 4.221878 1.073634 7 C 2.502523 3.462185 2.909444 3.981705 1.516249 8 C 2.890538 3.962126 2.491227 3.454399 2.554229 9 C 2.385375 3.346247 1.376273 2.128992 2.722564 10 H 3.359646 4.230441 2.127028 2.454424 3.788464 11 H 3.366419 4.260858 3.819239 4.884600 2.155282 12 H 2.951485 3.794615 3.456479 4.482787 2.099556 13 H 3.846322 4.916247 3.385090 4.279796 3.355075 14 H 3.351163 4.365797 2.868167 3.716265 3.196422 15 O 4.444323 5.292935 4.419829 5.253171 3.632144 16 C 2.753820 3.320507 3.065720 3.764548 2.297069 17 C 3.065378 3.777338 2.710876 3.261635 2.998477 18 H 2.784833 2.998142 3.369851 3.906694 2.524832 19 H 3.371456 3.917966 2.749079 2.936867 3.688995 20 C 3.807185 4.479832 4.184587 5.031936 2.868923 21 O 4.488912 5.044879 5.117425 6.000115 3.355694 22 C 4.211400 5.066506 3.789732 4.439721 3.820344 23 O 5.153701 6.036199 4.485715 5.009782 4.877599 6 7 8 9 10 6 H 0.000000 7 C 2.209677 0.000000 8 C 3.522960 1.558525 0.000000 9 C 3.781939 2.562122 1.519376 0.000000 10 H 4.839232 3.527870 2.212583 1.074201 0.000000 11 H 2.492681 1.078816 2.201433 3.307249 4.175921 12 H 2.573454 1.084863 2.160711 3.271315 4.206312 13 H 4.226208 2.200869 1.078767 2.169460 2.498877 14 H 4.143844 2.157658 1.084728 2.085671 2.572908 15 O 4.056118 3.170888 3.176029 3.561116 3.975818 16 C 2.655967 2.916630 3.273653 2.960909 3.673447 17 C 3.701344 3.261922 2.921927 2.225377 2.598847 18 H 2.586242 3.566349 4.113218 3.654520 4.399389 19 H 4.419945 4.114592 3.586012 2.479179 2.554528 20 C 3.005283 2.916094 3.481199 3.746388 4.428459 21 O 3.118200 3.419138 4.325017 4.790106 5.547101 22 C 4.497287 3.507364 2.964355 2.818580 2.943670 23 O 5.627659 4.391105 3.518386 3.339973 3.080721 11 12 13 14 15 11 H 0.000000 12 H 1.731111 0.000000 13 H 2.363945 2.847530 0.000000 14 H 2.905952 2.238396 1.732091 0.000000 15 O 2.620337 4.171572 2.698402 4.206554 0.000000 16 C 2.938086 3.937589 3.539830 4.300434 2.309237 17 C 3.447023 4.311427 3.040559 3.922862 2.308753 18 H 3.661925 4.470814 4.521455 5.067420 3.288605 19 H 4.441189 5.105954 3.772184 4.460374 3.282623 20 C 2.393556 3.904483 3.413325 4.530320 1.398745 21 O 2.670655 4.221468 4.263942 5.298133 2.267596 22 C 3.364243 4.551215 2.538558 3.970178 1.393781 23 O 4.267406 5.361106 2.861990 4.360864 2.267720 16 17 18 19 20 16 C 0.000000 17 C 1.383544 0.000000 18 H 1.062535 2.191212 0.000000 19 H 2.190958 1.063479 2.653357 0.000000 20 C 1.478278 2.314509 2.215749 3.311568 0.000000 21 O 2.434644 3.481457 2.820038 4.448853 1.191351 22 C 2.315157 1.484037 3.311645 2.209956 2.287843 23 O 3.478263 2.436188 4.439690 2.801532 3.411958 21 22 23 21 O 0.000000 22 C 3.411235 0.000000 23 O 4.467282 1.190971 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327211 -0.615881 -0.683380 2 1 0 2.893742 -1.104562 -1.452777 3 6 0 2.266808 0.779191 -0.655707 4 1 0 2.782264 1.342720 -1.409477 5 6 0 1.440378 -1.335338 0.073451 6 1 0 1.332136 -2.392522 -0.079307 7 6 0 0.982215 -0.805983 1.418397 8 6 0 0.961427 0.751678 1.465952 9 6 0 1.311529 1.383602 0.129313 10 1 0 1.141930 2.441273 0.048838 11 1 0 0.031082 -1.229649 1.700705 12 1 0 1.701604 -1.159831 2.149286 13 1 0 0.031721 1.128757 1.862432 14 1 0 1.739421 1.078245 2.147651 15 8 0 -1.935593 -0.045742 0.437090 16 6 0 -0.385371 -0.675413 -1.154420 17 6 0 -0.403538 0.707511 -1.117181 18 1 0 -0.055702 -1.285091 -1.959772 19 1 0 -0.113345 1.366954 -1.899428 20 6 0 -1.409686 -1.168944 -0.209692 21 8 0 -1.781492 -2.272945 0.039829 22 6 0 -1.477519 1.117683 -0.178731 23 8 0 -1.928612 2.191822 0.068561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026722 0.8916788 0.6826779 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.8972661730 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999330 0.013721 0.011379 0.031963 Ang= 4.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602787025 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051288 -0.000018684 -0.000233927 2 1 0.000073508 0.000241811 -0.000073880 3 6 -0.003422513 0.000453983 0.000567376 4 1 0.000315300 0.000340456 0.000414180 5 6 -0.002971259 -0.000060987 -0.001702111 6 1 0.001246753 -0.000341236 0.000584593 7 6 -0.000842823 0.000058909 0.000060646 8 6 0.001353158 0.000205752 0.000243835 9 6 0.002671746 -0.000370733 -0.001883184 10 1 0.000099478 -0.000082633 -0.000059296 11 1 0.000335077 0.000226379 0.000595605 12 1 0.000053107 -0.000384607 -0.000304343 13 1 -0.001548841 -0.000373321 -0.001497842 14 1 -0.000619931 0.000369008 0.000651300 15 8 -0.001094380 -0.000408090 -0.001626174 16 6 0.002759051 0.008878510 0.002703511 17 6 0.000976868 -0.007758003 0.001369042 18 1 -0.000657402 -0.000281702 -0.000406585 19 1 -0.000987392 -0.000712163 -0.000890286 20 6 -0.000498284 -0.000257193 -0.001005726 21 8 0.000731509 -0.000148127 0.000784388 22 6 0.000608544 0.000144920 0.000055611 23 8 0.001367439 0.000277752 0.001653267 ------------------------------------------------------------------- Cartesian Forces: Max 0.008878510 RMS 0.001776561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006954497 RMS 0.000816855 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06231 0.00047 0.00121 0.00430 0.01080 Eigenvalues --- 0.01252 0.01702 0.01973 0.02267 0.02671 Eigenvalues --- 0.02747 0.02891 0.03481 0.03678 0.03850 Eigenvalues --- 0.04173 0.04381 0.04476 0.04677 0.04766 Eigenvalues --- 0.05030 0.05306 0.05567 0.05921 0.06874 Eigenvalues --- 0.07311 0.07902 0.08161 0.09059 0.09284 Eigenvalues --- 0.10635 0.11963 0.12226 0.12681 0.13094 Eigenvalues --- 0.16460 0.17774 0.19029 0.20125 0.22389 Eigenvalues --- 0.22800 0.23480 0.24781 0.25300 0.25474 Eigenvalues --- 0.26666 0.29260 0.32755 0.36895 0.37342 Eigenvalues --- 0.37552 0.37933 0.38140 0.38175 0.38352 Eigenvalues --- 0.38418 0.38472 0.40210 0.40291 0.40573 Eigenvalues --- 0.62301 1.03342 1.04590 Eigenvectors required to have negative eigenvalues: R8 R16 D14 D6 D86 1 -0.60536 -0.57027 0.12977 -0.12651 -0.12314 D73 D71 D11 D85 D44 1 0.11905 -0.11805 0.11584 -0.11544 -0.11533 RFO step: Lambda0=1.744550138D-05 Lambda=-3.76770697D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06276375 RMS(Int)= 0.00382221 Iteration 2 RMS(Cart)= 0.00416900 RMS(Int)= 0.00104119 Iteration 3 RMS(Cart)= 0.00002859 RMS(Int)= 0.00104077 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02804 -0.00003 0.00000 -0.00021 -0.00021 2.02783 R2 2.63929 -0.00021 0.00000 0.00877 0.00908 2.64837 R3 2.58891 0.00007 0.00000 0.00171 0.00188 2.59079 R4 2.02776 0.00004 0.00000 0.00049 0.00049 2.02826 R5 2.60078 -0.00302 0.00000 -0.05027 -0.05012 2.55066 R6 2.02887 0.00015 0.00000 0.00186 0.00186 2.03073 R7 2.86530 0.00021 0.00000 0.00932 0.00909 2.87438 R8 4.34083 -0.00189 0.00000 -0.14051 -0.14000 4.20083 R9 2.94519 -0.00007 0.00000 0.00270 0.00256 2.94775 R10 2.03867 -0.00024 0.00000 -0.00148 -0.00148 2.03719 R11 2.05009 -0.00007 0.00000 -0.00066 -0.00066 2.04943 R12 2.87120 -0.00025 0.00000 0.00386 0.00399 2.87519 R13 2.03857 0.00075 0.00000 0.00088 0.00088 2.03945 R14 2.04984 0.00011 0.00000 0.00050 0.00050 2.05033 R15 2.02994 -0.00009 0.00000 -0.00103 -0.00103 2.02891 R16 4.20535 -0.00166 0.00000 0.14828 0.14767 4.35302 R17 2.64324 -0.00070 0.00000 -0.01223 -0.01110 2.63214 R18 2.63386 -0.00039 0.00000 0.01085 0.01053 2.64440 R19 2.61452 -0.00695 0.00000 -0.09519 -0.09580 2.51872 R20 2.00790 0.00024 0.00000 0.00464 0.00464 2.01254 R21 2.79354 -0.00019 0.00000 0.01151 0.01252 2.80606 R22 2.00968 -0.00006 0.00000 0.00026 0.00026 2.00995 R23 2.80442 -0.00021 0.00000 -0.00645 -0.00780 2.79662 R24 2.25133 0.00008 0.00000 -0.00138 -0.00138 2.24995 R25 2.25061 -0.00002 0.00000 0.00038 0.00038 2.25099 A1 2.08504 -0.00011 0.00000 -0.01113 -0.01122 2.07382 A2 2.09283 0.00043 0.00000 0.00357 0.00356 2.09639 A3 2.07787 -0.00037 0.00000 0.00403 0.00406 2.08192 A4 2.08275 0.00002 0.00000 -0.00121 -0.00142 2.08132 A5 2.07144 0.00034 0.00000 0.01281 0.01263 2.08407 A6 2.09841 -0.00034 0.00000 -0.00316 -0.00343 2.09497 A7 2.09875 -0.00019 0.00000 -0.01686 -0.01698 2.08177 A8 2.09703 0.00029 0.00000 -0.01380 -0.01454 2.08250 A9 1.63919 0.00008 0.00000 -0.01288 -0.01186 1.62733 A10 2.02586 -0.00009 0.00000 0.00817 0.00676 2.03261 A11 1.69784 0.00098 0.00000 0.04885 0.04858 1.74641 A12 1.70488 -0.00110 0.00000 0.02524 0.02454 1.72942 A13 1.96062 -0.00063 0.00000 0.00673 0.00612 1.96674 A14 1.94059 0.00015 0.00000 0.00831 0.00859 1.94917 A15 1.85809 0.00028 0.00000 -0.00902 -0.00896 1.84912 A16 1.95277 0.00022 0.00000 -0.01452 -0.01445 1.93832 A17 1.89049 0.00024 0.00000 0.01373 0.01404 1.90453 A18 1.85484 -0.00024 0.00000 -0.00538 -0.00542 1.84943 A19 1.96683 0.00002 0.00000 0.00167 0.00120 1.96803 A20 1.95203 -0.00015 0.00000 -0.00659 -0.00690 1.94512 A21 1.88652 0.00013 0.00000 0.01430 0.01429 1.90081 A22 1.95685 -0.00035 0.00000 -0.02575 -0.02579 1.93106 A23 1.83629 0.00015 0.00000 0.02070 0.02069 1.85699 A24 1.85658 0.00025 0.00000 -0.00082 -0.00065 1.85594 A25 2.07040 0.00079 0.00000 0.03127 0.02889 2.09929 A26 2.09354 -0.00031 0.00000 0.00922 0.00867 2.10221 A27 1.65291 0.00029 0.00000 -0.03517 -0.03510 1.61781 A28 2.02532 -0.00019 0.00000 -0.00316 -0.00408 2.02124 A29 1.76075 -0.00152 0.00000 -0.07034 -0.06949 1.69127 A30 1.70671 0.00056 0.00000 0.02372 0.02397 1.73068 A31 1.92028 -0.00091 0.00000 0.00344 -0.00177 1.91851 A32 1.85794 0.00063 0.00000 0.04547 0.04442 1.90236 A33 1.56450 0.00046 0.00000 0.02089 0.02066 1.58516 A34 1.68425 -0.00113 0.00000 0.00187 0.00237 1.68663 A35 2.21182 -0.00052 0.00000 0.00771 0.00655 2.21837 A36 1.88326 0.00098 0.00000 0.01682 0.01422 1.89748 A37 2.10344 -0.00054 0.00000 -0.05792 -0.05735 2.04609 A38 1.88455 0.00092 0.00000 -0.01540 -0.01640 1.86815 A39 1.58412 0.00016 0.00000 -0.02999 -0.03019 1.55393 A40 1.69065 -0.00167 0.00000 -0.01647 -0.01443 1.67621 A41 2.20983 -0.00068 0.00000 0.00301 0.00354 2.21337 A42 1.87841 0.00083 0.00000 0.02209 0.01874 1.89715 A43 2.08429 0.00005 0.00000 0.00615 0.00660 2.09090 A44 1.86288 -0.00043 0.00000 -0.00739 -0.00956 1.85332 A45 2.12933 0.00028 0.00000 0.01073 0.01177 2.14110 A46 2.29092 0.00014 0.00000 -0.00348 -0.00242 2.28849 A47 1.86140 -0.00037 0.00000 -0.00038 -0.00639 1.85501 A48 2.13722 0.00012 0.00000 -0.00924 -0.00654 2.13068 A49 2.28456 0.00024 0.00000 0.00967 0.01230 2.29686 D1 0.00806 -0.00003 0.00000 -0.01596 -0.01598 -0.00792 D2 2.88717 -0.00002 0.00000 0.01904 0.01876 2.90593 D3 -2.88382 0.00013 0.00000 -0.00073 -0.00098 -2.88480 D4 -0.00470 0.00014 0.00000 0.03427 0.03376 0.02905 D5 0.03355 0.00038 0.00000 0.07798 0.07781 0.11136 D6 2.79107 0.00041 0.00000 0.01241 0.01250 2.80358 D7 -1.72532 -0.00079 0.00000 0.03161 0.03139 -1.69393 D8 2.92429 0.00014 0.00000 0.06054 0.06047 2.98476 D9 -0.60137 0.00017 0.00000 -0.00503 -0.00484 -0.60621 D10 1.16542 -0.00103 0.00000 0.01417 0.01405 1.17947 D11 0.63925 -0.00038 0.00000 -0.07188 -0.07234 0.56691 D12 -2.97192 0.00025 0.00000 0.01492 0.01551 -2.95642 D13 -1.19535 0.00103 0.00000 0.02330 0.02389 -1.17146 D14 -2.76724 -0.00031 0.00000 -0.03622 -0.03699 -2.80423 D15 -0.09523 0.00032 0.00000 0.05058 0.05086 -0.04437 D16 1.68135 0.00110 0.00000 0.05895 0.05924 1.74058 D17 0.52963 -0.00030 0.00000 0.02318 0.02357 0.55321 D18 2.73329 -0.00037 0.00000 0.01566 0.01591 2.74920 D19 -1.53690 -0.00042 0.00000 0.00838 0.00871 -1.52819 D20 -2.98060 -0.00030 0.00000 -0.04484 -0.04482 -3.02542 D21 -0.77694 -0.00037 0.00000 -0.05236 -0.05248 -0.82943 D22 1.23606 -0.00042 0.00000 -0.05964 -0.05968 1.17637 D23 -1.19993 0.00021 0.00000 0.02614 0.02625 -1.17368 D24 1.00373 0.00014 0.00000 0.01862 0.01858 1.02231 D25 3.01672 0.00010 0.00000 0.01134 0.01138 3.02811 D26 -0.99511 0.00042 0.00000 -0.04915 -0.04983 -1.04494 D27 1.24659 0.00018 0.00000 -0.02286 -0.02231 1.22428 D28 -2.93016 -0.00037 0.00000 -0.07846 -0.07725 -3.00740 D29 -3.11018 0.00044 0.00000 -0.03717 -0.03784 3.13516 D30 -0.86848 0.00021 0.00000 -0.01089 -0.01032 -0.87880 D31 1.23795 -0.00035 0.00000 -0.06649 -0.06526 1.17270 D32 1.11933 0.00055 0.00000 -0.06174 -0.06325 1.05609 D33 -2.92215 0.00032 0.00000 -0.03545 -0.03573 -2.95788 D34 -0.81572 -0.00024 0.00000 -0.09105 -0.09066 -0.90638 D35 0.06881 -0.00026 0.00000 -0.06939 -0.06927 -0.00046 D36 2.29225 -0.00084 0.00000 -0.10856 -0.10864 2.18361 D37 -1.95288 -0.00054 0.00000 -0.10454 -0.10462 -2.05750 D38 -2.12825 -0.00015 0.00000 -0.07428 -0.07405 -2.20229 D39 0.09519 -0.00073 0.00000 -0.11345 -0.11342 -0.01823 D40 2.13325 -0.00043 0.00000 -0.10942 -0.10940 2.02385 D41 2.11613 -0.00014 0.00000 -0.06785 -0.06768 2.04845 D42 -1.94361 -0.00071 0.00000 -0.10702 -0.10705 -2.05066 D43 0.09445 -0.00041 0.00000 -0.10300 -0.10303 -0.00859 D44 -0.63827 0.00033 0.00000 0.09009 0.09062 -0.54765 D45 2.95490 -0.00023 0.00000 0.00380 0.00382 2.95872 D46 1.13398 0.00002 0.00000 0.01627 0.01500 1.14898 D47 -2.85916 0.00081 0.00000 0.11919 0.11982 -2.73935 D48 0.73401 0.00024 0.00000 0.03290 0.03301 0.76702 D49 -1.08691 0.00049 0.00000 0.04537 0.04420 -1.04272 D50 1.41330 0.00059 0.00000 0.12088 0.12168 1.53498 D51 -1.27672 0.00003 0.00000 0.03459 0.03488 -1.24184 D52 -3.09764 0.00028 0.00000 0.04706 0.04606 -3.05157 D53 1.02912 -0.00014 0.00000 -0.05819 -0.05583 0.97329 D54 -1.22504 0.00028 0.00000 -0.04426 -0.04335 -1.26839 D55 2.96787 0.00034 0.00000 -0.04470 -0.04520 2.92267 D56 -1.07144 -0.00072 0.00000 -0.06654 -0.06611 -1.13754 D57 2.95758 -0.00031 0.00000 -0.05260 -0.05363 2.90396 D58 0.86731 -0.00025 0.00000 -0.05305 -0.05547 0.81184 D59 -3.14008 -0.00029 0.00000 -0.05187 -0.05047 3.09264 D60 0.88894 0.00013 0.00000 -0.03794 -0.03799 0.85096 D61 -1.20133 0.00019 0.00000 -0.03838 -0.03983 -1.24116 D62 0.16613 -0.00025 0.00000 -0.11860 -0.11948 0.04665 D63 -2.98623 -0.00074 0.00000 -0.13075 -0.13134 -3.11757 D64 -0.18641 0.00073 0.00000 0.18334 0.18229 -0.00412 D65 2.95401 0.00080 0.00000 0.21886 0.21762 -3.11156 D66 -0.01811 0.00020 0.00000 0.06532 0.06562 0.04751 D67 1.81420 0.00084 0.00000 0.01309 0.01297 1.82717 D68 -1.82610 0.00137 0.00000 0.08105 0.08110 -1.74500 D69 -1.80267 -0.00070 0.00000 -0.00369 -0.00383 -1.80650 D70 0.02964 -0.00005 0.00000 -0.05592 -0.05648 -0.02684 D71 2.67252 0.00047 0.00000 0.01204 0.01165 2.68417 D72 1.77394 -0.00044 0.00000 0.09180 0.09261 1.86655 D73 -2.67694 0.00020 0.00000 0.03956 0.03996 -2.63698 D74 -0.03405 0.00072 0.00000 0.10752 0.10809 0.07404 D75 1.83641 0.00007 0.00000 0.05362 0.05374 1.89015 D76 -1.29305 0.00062 0.00000 0.06721 0.06688 -1.22617 D77 -0.07744 -0.00041 0.00000 -0.00004 0.00111 -0.07633 D78 3.07629 0.00014 0.00000 0.01355 0.01424 3.09054 D79 -2.81613 -0.00015 0.00000 0.07053 0.07011 -2.74602 D80 0.33760 0.00041 0.00000 0.08412 0.08325 0.42084 D81 -1.80976 -0.00135 0.00000 -0.16157 -0.16081 -1.97057 D82 1.33314 -0.00143 0.00000 -0.20119 -0.20082 1.13232 D83 0.13406 -0.00079 0.00000 -0.17898 -0.17961 -0.04556 D84 -3.00623 -0.00087 0.00000 -0.21861 -0.21963 3.05733 D85 2.81921 -0.00059 0.00000 -0.11832 -0.11846 2.70076 D86 -0.32107 -0.00067 0.00000 -0.15794 -0.15847 -0.47954 Item Value Threshold Converged? Maximum Force 0.006954 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.424493 0.001800 NO RMS Displacement 0.063630 0.001200 NO Predicted change in Energy=-3.093261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.145010 -0.750823 -0.684808 2 1 0 2.719985 -1.278543 -1.421297 3 6 0 2.125911 0.650083 -0.719144 4 1 0 2.690336 1.163948 -1.473701 5 6 0 1.207696 -1.416183 0.062420 6 1 0 1.128420 -2.484383 -0.023984 7 6 0 0.725254 -0.804220 1.368700 8 6 0 0.724853 0.755368 1.338451 9 6 0 1.207471 1.318457 0.009944 10 1 0 1.063950 2.373166 -0.130488 11 1 0 -0.241446 -1.186345 1.654406 12 1 0 1.417682 -1.144585 2.130843 13 1 0 -0.245466 1.154707 1.590930 14 1 0 1.411769 1.121866 2.094116 15 8 0 -2.195514 -0.204577 0.146875 16 6 0 -0.469576 -0.794232 -1.257276 17 6 0 -0.538829 0.536724 -1.272839 18 1 0 -0.112853 -1.428134 -2.035170 19 1 0 -0.226822 1.182056 -2.058638 20 6 0 -1.564378 -1.318383 -0.401931 21 8 0 -1.896376 -2.433938 -0.151142 22 6 0 -1.613817 0.966693 -0.351069 23 8 0 -1.969264 2.048137 -0.000320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073080 0.000000 3 C 1.401457 2.136713 0.000000 4 H 2.141514 2.443233 1.073307 0.000000 5 C 1.370988 2.123059 2.392366 3.348875 0.000000 6 H 2.115508 2.437133 3.362010 4.225113 1.074617 7 C 2.497089 3.462373 2.904467 3.976742 1.521059 8 C 2.894656 3.966555 2.491535 3.455178 2.564571 9 C 2.375622 3.328748 1.349750 2.103323 2.735143 10 H 3.351905 4.212317 2.107912 2.431370 3.796978 11 H 3.369981 4.270659 3.822380 4.889200 2.165008 12 H 2.934612 3.785716 3.441635 4.465614 2.096720 13 H 3.811090 4.877307 3.348809 4.243935 3.325282 14 H 3.430310 4.453260 2.940580 3.790227 3.257472 15 O 4.453115 5.270171 4.489448 5.326411 3.613442 16 C 2.676876 3.230288 3.018639 3.723755 2.222985 17 C 3.034230 3.733243 2.724017 3.295643 2.940597 18 H 2.716648 2.902446 3.326105 3.859017 2.478684 19 H 3.353956 3.891584 2.759092 2.975280 3.647954 20 C 3.763204 4.404142 4.194486 5.041155 2.812398 21 O 4.410270 4.925345 5.100255 5.977614 3.273637 22 C 4.146086 4.996831 3.771112 4.452522 3.716182 23 O 5.022943 5.922418 4.386538 4.966338 4.700907 6 7 8 9 10 6 H 0.000000 7 C 2.219248 0.000000 8 C 3.537666 1.559881 0.000000 9 C 3.803812 2.566029 1.521485 0.000000 10 H 4.859144 3.529597 2.211343 1.073653 0.000000 11 H 2.525554 1.078033 2.191760 3.328310 4.190468 12 H 2.553823 1.084512 2.172031 3.257142 4.196822 13 H 4.211708 2.197516 1.079230 2.153452 2.482437 14 H 4.191857 2.169639 1.084990 2.103368 2.575964 15 O 4.034259 3.222315 3.296951 3.730775 4.164828 16 C 2.632719 2.885043 3.250496 2.980233 3.695100 17 C 3.669665 3.220833 2.909215 2.303519 2.691911 18 H 2.588685 3.560621 4.104966 3.670083 4.411639 19 H 4.406730 4.074111 3.553584 2.520880 2.608179 20 C 2.958641 2.939713 3.545412 3.847818 4.539749 21 O 3.027888 3.440762 4.388781 4.872400 5.645547 22 C 4.420042 3.400734 2.892839 2.865961 3.032699 23 O 5.489985 4.155789 3.274420 3.259476 3.053355 11 12 13 14 15 11 H 0.000000 12 H 1.726685 0.000000 13 H 2.341916 2.888652 0.000000 14 H 2.873030 2.266756 1.732254 0.000000 15 O 2.656106 4.227875 2.781300 4.308559 0.000000 16 C 2.946810 3.894078 3.458449 4.294499 2.301782 17 C 3.409716 4.270806 2.944340 3.934921 2.304282 18 H 3.699725 4.447314 4.453904 5.087040 3.255133 19 H 4.404115 5.066498 3.649718 4.464747 3.265392 20 C 2.448694 3.916354 3.439069 4.587212 1.392869 21 O 2.748688 4.225265 4.317255 5.350584 2.268997 22 C 3.246676 4.450547 2.383085 3.893222 1.399354 23 O 4.023102 5.119251 2.510334 4.083629 2.268827 16 17 18 19 20 16 C 0.000000 17 C 1.332848 0.000000 18 H 1.064988 2.150179 0.000000 19 H 2.146351 1.063617 2.612782 0.000000 20 C 1.484905 2.291648 2.187793 3.284193 0.000000 21 O 2.438837 3.453399 2.782473 4.416034 1.190622 22 C 2.287216 1.479910 3.290028 2.210413 2.286176 23 O 3.450807 2.439224 4.435238 2.832467 3.414481 21 22 23 21 O 0.000000 22 C 3.418201 0.000000 23 O 4.485204 1.191171 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.207455 -0.899461 -0.607339 2 1 0 2.699355 -1.512823 -1.337628 3 6 0 2.331792 0.493346 -0.700665 4 1 0 2.920022 0.915459 -1.493001 5 6 0 1.232668 -1.433455 0.195313 6 1 0 1.040718 -2.490090 0.156858 7 6 0 0.860966 -0.723704 1.488259 8 6 0 1.020398 0.825001 1.391701 9 6 0 1.512716 1.282074 0.026555 10 1 0 1.474024 2.339685 -0.154258 11 1 0 -0.129632 -0.991256 1.818846 12 1 0 1.540299 -1.104400 2.243073 13 1 0 0.105669 1.333109 1.655964 14 1 0 1.766941 1.147076 2.110134 15 8 0 -2.022513 0.129414 0.330222 16 6 0 -0.415735 -0.691908 -1.098726 17 6 0 -0.347827 0.637362 -1.168822 18 1 0 -0.153166 -1.389613 -1.859296 19 1 0 0.001970 1.215264 -1.990377 20 6 0 -1.528807 -1.064884 -0.189385 21 8 0 -1.965312 -2.128959 0.118493 22 6 0 -1.340512 1.213081 -0.234340 23 8 0 -1.570286 2.338655 0.080582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2057197 0.9080270 0.6904254 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.1141648151 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.70D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998275 0.031053 0.004054 0.049659 Ang= 6.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.600667767 A.U. after 16 cycles NFock= 16 Conv=0.80D-08 -V/T= 2.0016 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 -0.001664059 -0.003285770 0.001522202 2 1 0.000206552 -0.000858971 0.000507908 3 6 0.011102403 -0.004634738 -0.005562106 4 1 -0.000075492 -0.000577158 -0.000615280 5 6 0.010939883 0.002631452 0.001167144 6 1 -0.002683815 0.000573255 -0.000111252 7 6 -0.000330421 0.000028428 -0.000637724 8 6 -0.000715339 -0.000146002 -0.001237166 9 6 -0.006609169 0.006044185 0.011646141 10 1 -0.000534289 0.000073618 -0.000267186 11 1 -0.001035450 -0.000939091 -0.000337659 12 1 0.000574194 0.001071264 0.000054996 13 1 0.001389216 0.000439025 0.001230315 14 1 0.000374440 -0.000212715 -0.000496394 15 8 0.001294172 0.000947756 0.003430155 16 6 -0.006080132 -0.042423456 -0.008682237 17 6 -0.004772591 0.038305638 -0.003940145 18 1 0.001670845 0.001916023 0.000133659 19 1 0.001530944 0.000887895 0.001783486 20 6 0.000589557 0.001168582 0.003617599 21 8 -0.000784524 0.000523347 -0.001223010 22 6 -0.002703463 -0.001456033 0.000466745 23 8 -0.001683461 -0.000076534 -0.002450191 ------------------------------------------------------------------- Cartesian Forces: Max 0.042423456 RMS 0.007647835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031473098 RMS 0.003193439 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06299 -0.01740 0.00171 0.00424 0.00838 Eigenvalues --- 0.01240 0.01713 0.02005 0.02232 0.02601 Eigenvalues --- 0.02675 0.02853 0.03469 0.03552 0.03807 Eigenvalues --- 0.04151 0.04391 0.04499 0.04680 0.04763 Eigenvalues --- 0.05044 0.05301 0.05642 0.05985 0.06848 Eigenvalues --- 0.07406 0.07921 0.08165 0.09099 0.09259 Eigenvalues --- 0.10868 0.11932 0.12273 0.12837 0.13354 Eigenvalues --- 0.16416 0.17774 0.19607 0.20710 0.22678 Eigenvalues --- 0.22936 0.24194 0.24916 0.25413 0.25591 Eigenvalues --- 0.28246 0.30328 0.32851 0.36897 0.37352 Eigenvalues --- 0.37640 0.37936 0.38146 0.38178 0.38353 Eigenvalues --- 0.38424 0.38473 0.40233 0.40290 0.41716 Eigenvalues --- 0.62551 1.03349 1.04588 Eigenvectors required to have negative eigenvalues: R8 R16 D71 D6 D14 1 0.61480 0.54210 0.14484 0.13628 -0.13602 D79 D80 D11 D44 D73 1 -0.11966 -0.11884 -0.11635 0.11160 -0.10971 RFO step: Lambda0=8.578650172D-05 Lambda=-1.81213883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.04230290 RMS(Int)= 0.00168812 Iteration 2 RMS(Cart)= 0.00180258 RMS(Int)= 0.00058997 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00058996 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02783 0.00018 0.00000 0.00105 0.00105 2.02887 R2 2.64837 0.00368 0.00000 -0.01003 -0.00910 2.63927 R3 2.59079 -0.00154 0.00000 -0.01389 -0.01365 2.57714 R4 2.02826 0.00012 0.00000 -0.00009 -0.00009 2.02817 R5 2.55066 0.01447 0.00000 0.06554 0.06621 2.61687 R6 2.03073 -0.00036 0.00000 -0.00114 -0.00114 2.02959 R7 2.87438 0.00060 0.00000 -0.00650 -0.00652 2.86786 R8 4.20083 0.00531 0.00000 0.06759 0.06717 4.26801 R9 2.94775 0.00061 0.00000 -0.00340 -0.00339 2.94436 R10 2.03719 0.00117 0.00000 0.00432 0.00432 2.04151 R11 2.04943 0.00007 0.00000 0.00158 0.00158 2.05101 R12 2.87519 -0.00140 0.00000 -0.00097 -0.00093 2.87426 R13 2.03945 -0.00080 0.00000 -0.00369 -0.00369 2.03576 R14 2.05033 -0.00018 0.00000 -0.00080 -0.00080 2.04953 R15 2.02891 0.00018 0.00000 -0.00126 -0.00126 2.02765 R16 4.35302 0.00476 0.00000 -0.17715 -0.17729 4.17573 R17 2.63214 0.00376 0.00000 0.01060 0.01045 2.64259 R18 2.64440 0.00238 0.00000 -0.01382 -0.01404 2.63036 R19 2.51872 0.03147 0.00000 0.14619 0.14543 2.66415 R20 2.01254 -0.00068 0.00000 -0.00654 -0.00654 2.00600 R21 2.80606 0.00073 0.00000 -0.01839 -0.01827 2.78779 R22 2.00995 -0.00033 0.00000 -0.00068 -0.00068 2.00927 R23 2.79662 0.00070 0.00000 0.01526 0.01530 2.81192 R24 2.24995 -0.00053 0.00000 -0.00015 -0.00015 2.24980 R25 2.25099 -0.00029 0.00000 0.00109 0.00109 2.25208 A1 2.07382 0.00052 0.00000 -0.00313 -0.00322 2.07059 A2 2.09639 -0.00138 0.00000 -0.00718 -0.00727 2.08912 A3 2.08192 0.00119 0.00000 0.00508 0.00513 2.08706 A4 2.08132 0.00029 0.00000 0.00394 0.00351 2.08484 A5 2.08407 -0.00145 0.00000 -0.01316 -0.01283 2.07124 A6 2.09497 0.00128 0.00000 0.00163 0.00109 2.09606 A7 2.08177 0.00057 0.00000 -0.00121 -0.00092 2.08085 A8 2.08250 -0.00058 0.00000 0.01219 0.01144 2.09394 A9 1.62733 0.00237 0.00000 -0.01123 -0.01105 1.61628 A10 2.03261 -0.00016 0.00000 0.00185 0.00173 2.03435 A11 1.74641 -0.00259 0.00000 -0.00260 -0.00278 1.74363 A12 1.72942 0.00057 0.00000 -0.01524 -0.01492 1.71450 A13 1.96674 0.00275 0.00000 0.00047 0.00044 1.96718 A14 1.94917 -0.00088 0.00000 -0.00628 -0.00614 1.94303 A15 1.84912 -0.00100 0.00000 0.00538 0.00524 1.85436 A16 1.93832 -0.00025 0.00000 0.00989 0.00983 1.94815 A17 1.90453 -0.00157 0.00000 -0.00789 -0.00780 1.89674 A18 1.84943 0.00076 0.00000 -0.00220 -0.00218 1.84725 A19 1.96803 0.00068 0.00000 0.00062 0.00067 1.96871 A20 1.94512 0.00077 0.00000 -0.00415 -0.00405 1.94107 A21 1.90081 -0.00099 0.00000 0.00539 0.00526 1.90607 A22 1.93106 -0.00034 0.00000 0.00337 0.00320 1.93426 A23 1.85699 -0.00005 0.00000 -0.00034 -0.00021 1.85677 A24 1.85594 -0.00017 0.00000 -0.00497 -0.00495 1.85098 A25 2.09929 -0.00260 0.00000 -0.02264 -0.02422 2.07507 A26 2.10221 0.00173 0.00000 0.01439 0.01496 2.11717 A27 1.61781 0.00081 0.00000 0.03506 0.03546 1.65327 A28 2.02124 0.00062 0.00000 0.00133 0.00212 2.02337 A29 1.69127 0.00192 0.00000 0.04904 0.04996 1.74123 A30 1.73068 -0.00216 0.00000 -0.06667 -0.06693 1.66375 A31 1.91851 0.00517 0.00000 0.02034 0.01869 1.93721 A32 1.90236 -0.00327 0.00000 -0.01776 -0.01780 1.88455 A33 1.58516 0.00000 0.00000 -0.08656 -0.08501 1.50015 A34 1.68663 0.00349 0.00000 0.01628 0.01667 1.70329 A35 2.21837 0.00151 0.00000 0.04007 0.03668 2.25505 A36 1.89748 -0.00414 0.00000 -0.00891 -0.00957 1.88791 A37 2.04609 0.00297 0.00000 0.01949 0.01810 2.06419 A38 1.86815 -0.00290 0.00000 -0.00964 -0.01032 1.85783 A39 1.55393 0.00069 0.00000 0.03880 0.03877 1.59270 A40 1.67621 0.00345 0.00000 0.00523 0.00555 1.68176 A41 2.21337 0.00140 0.00000 -0.00298 -0.00321 2.21015 A42 1.89715 -0.00297 0.00000 -0.03608 -0.03614 1.86101 A43 2.09090 0.00124 0.00000 0.02494 0.02440 2.11530 A44 1.85332 0.00117 0.00000 0.00989 0.00905 1.86237 A45 2.14110 -0.00062 0.00000 -0.01205 -0.01177 2.12933 A46 2.28849 -0.00053 0.00000 0.00272 0.00299 2.29149 A47 1.85501 0.00088 0.00000 0.01566 0.01454 1.86956 A48 2.13068 -0.00025 0.00000 -0.00058 -0.00058 2.13010 A49 2.29686 -0.00065 0.00000 -0.01661 -0.01643 2.28044 D1 -0.00792 0.00022 0.00000 0.00061 0.00054 -0.00738 D2 2.90593 0.00101 0.00000 -0.03649 -0.03644 2.86949 D3 -2.88480 -0.00097 0.00000 0.02355 0.02319 -2.86161 D4 0.02905 -0.00018 0.00000 -0.01356 -0.01379 0.01526 D5 0.11136 -0.00032 0.00000 -0.00537 -0.00533 0.10602 D6 2.80358 -0.00075 0.00000 0.02661 0.02650 2.83007 D7 -1.69393 0.00119 0.00000 0.00452 0.00455 -1.68938 D8 2.98476 0.00119 0.00000 -0.02795 -0.02758 2.95718 D9 -0.60621 0.00075 0.00000 0.00402 0.00425 -0.60195 D10 1.17947 0.00269 0.00000 -0.01807 -0.01770 1.16177 D11 0.56691 -0.00028 0.00000 0.03770 0.03730 0.60421 D12 -2.95642 -0.00089 0.00000 0.01697 0.01672 -2.93970 D13 -1.17146 -0.00262 0.00000 -0.03726 -0.03749 -1.20895 D14 -2.80423 0.00038 0.00000 0.00059 0.00038 -2.80385 D15 -0.04437 -0.00024 0.00000 -0.02014 -0.02020 -0.06458 D16 1.74058 -0.00197 0.00000 -0.07437 -0.07441 1.66617 D17 0.55321 0.00041 0.00000 -0.02441 -0.02436 0.52884 D18 2.74920 0.00154 0.00000 -0.01581 -0.01576 2.73344 D19 -1.52819 0.00143 0.00000 -0.01849 -0.01844 -1.54663 D20 -3.02542 0.00017 0.00000 0.00581 0.00589 -3.01953 D21 -0.82943 0.00130 0.00000 0.01441 0.01450 -0.81493 D22 1.17637 0.00119 0.00000 0.01174 0.01182 1.18819 D23 -1.17368 -0.00256 0.00000 -0.00523 -0.00519 -1.17887 D24 1.02231 -0.00144 0.00000 0.00337 0.00342 1.02573 D25 3.02811 -0.00155 0.00000 0.00069 0.00074 3.02884 D26 -1.04494 -0.00131 0.00000 -0.00949 -0.00969 -1.05463 D27 1.22428 -0.00065 0.00000 -0.01077 -0.00940 1.21488 D28 -3.00740 0.00262 0.00000 -0.00185 -0.00131 -3.00872 D29 3.13516 -0.00202 0.00000 -0.00511 -0.00571 3.12945 D30 -0.87880 -0.00137 0.00000 -0.00639 -0.00542 -0.88422 D31 1.17270 0.00190 0.00000 0.00253 0.00267 1.17537 D32 1.05609 -0.00129 0.00000 -0.00187 -0.00251 1.05358 D33 -2.95788 -0.00064 0.00000 -0.00315 -0.00222 -2.96010 D34 -0.90638 0.00263 0.00000 0.00577 0.00587 -0.90051 D35 -0.00046 0.00070 0.00000 0.05564 0.05592 0.05546 D36 2.18361 0.00137 0.00000 0.05733 0.05751 2.24112 D37 -2.05750 0.00100 0.00000 0.05214 0.05231 -2.00519 D38 -2.20229 -0.00007 0.00000 0.05577 0.05591 -2.14639 D39 -0.01823 0.00060 0.00000 0.05746 0.05750 0.03927 D40 2.02385 0.00023 0.00000 0.05228 0.05229 2.07614 D41 2.04845 0.00010 0.00000 0.05748 0.05763 2.10608 D42 -2.05066 0.00077 0.00000 0.05917 0.05922 -1.99145 D43 -0.00859 0.00040 0.00000 0.05399 0.05401 0.04542 D44 -0.54765 0.00043 0.00000 -0.05847 -0.05804 -0.60569 D45 2.95872 0.00074 0.00000 -0.04174 -0.04166 2.91706 D46 1.14898 0.00203 0.00000 0.00788 0.00774 1.15672 D47 -2.73935 -0.00083 0.00000 -0.05608 -0.05570 -2.79505 D48 0.76702 -0.00052 0.00000 -0.03935 -0.03931 0.72771 D49 -1.04272 0.00077 0.00000 0.01027 0.01009 -1.03263 D50 1.53498 -0.00043 0.00000 -0.05172 -0.05134 1.48364 D51 -1.24184 -0.00012 0.00000 -0.03498 -0.03495 -1.27679 D52 -3.05157 0.00118 0.00000 0.01463 0.01445 -3.03712 D53 0.97329 -0.00073 0.00000 -0.00493 -0.00445 0.96884 D54 -1.26839 -0.00185 0.00000 -0.01426 -0.01351 -1.28190 D55 2.92267 -0.00331 0.00000 -0.04394 -0.04345 2.87922 D56 -1.13754 0.00152 0.00000 0.00588 0.00484 -1.13270 D57 2.90396 0.00041 0.00000 -0.00346 -0.00421 2.89975 D58 0.81184 -0.00106 0.00000 -0.03313 -0.03415 0.77768 D59 3.09264 0.00088 0.00000 0.00720 0.00716 3.09980 D60 0.85096 -0.00023 0.00000 -0.00214 -0.00189 0.84906 D61 -1.24116 -0.00170 0.00000 -0.03181 -0.03183 -1.27300 D62 0.04665 0.00012 0.00000 -0.07715 -0.07734 -0.03069 D63 -3.11757 0.00067 0.00000 -0.05393 -0.05468 3.11094 D64 -0.00412 -0.00066 0.00000 0.09097 0.09184 0.08771 D65 -3.11156 -0.00006 0.00000 0.13222 0.13383 -2.97773 D66 0.04751 -0.00099 0.00000 0.00003 0.00015 0.04766 D67 1.82717 -0.00181 0.00000 0.04243 0.04184 1.86901 D68 -1.74500 -0.00251 0.00000 0.01224 0.01166 -1.73333 D69 -1.80650 0.00104 0.00000 0.11214 0.11365 -1.69286 D70 -0.02684 0.00022 0.00000 0.15454 0.15533 0.12849 D71 2.68417 -0.00048 0.00000 0.12436 0.12516 2.80934 D72 1.86655 -0.00025 0.00000 0.00696 0.00734 1.87389 D73 -2.63698 -0.00107 0.00000 0.04936 0.04903 -2.58795 D74 0.07404 -0.00177 0.00000 0.01918 0.01886 0.09289 D75 1.89015 -0.00185 0.00000 0.02008 0.01901 1.90916 D76 -1.22617 -0.00246 0.00000 -0.00561 -0.00631 -1.23248 D77 -0.07633 0.00137 0.00000 0.03505 0.03413 -0.04220 D78 3.09054 0.00075 0.00000 0.00936 0.00881 3.09935 D79 -2.74602 0.00045 0.00000 -0.06661 -0.06640 -2.81242 D80 0.42084 -0.00017 0.00000 -0.09230 -0.09172 0.32912 D81 -1.97057 0.00411 0.00000 -0.04970 -0.04854 -2.01911 D82 1.13232 0.00345 0.00000 -0.09590 -0.09494 1.03738 D83 -0.04556 0.00165 0.00000 -0.06662 -0.06585 -0.11141 D84 3.05733 0.00099 0.00000 -0.11283 -0.11225 2.94508 D85 2.70076 0.00116 0.00000 -0.10094 -0.10085 2.59991 D86 -0.47954 0.00049 0.00000 -0.14714 -0.14725 -0.62679 Item Value Threshold Converged? Maximum Force 0.031473 0.000450 NO RMS Force 0.003193 0.000300 NO Maximum Displacement 0.248366 0.001800 NO RMS Displacement 0.042214 0.001200 NO Predicted change in Energy=-6.931666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160205 -0.764227 -0.668675 2 1 0 2.728879 -1.301776 -1.403754 3 6 0 2.124175 0.630197 -0.738653 4 1 0 2.666947 1.133792 -1.515622 5 6 0 1.235772 -1.424515 0.085842 6 1 0 1.157809 -2.492521 0.003457 7 6 0 0.724835 -0.804140 1.373168 8 6 0 0.719269 0.753328 1.329563 9 6 0 1.153623 1.306736 -0.018956 10 1 0 0.966871 2.351041 -0.179751 11 1 0 -0.244537 -1.198304 1.641575 12 1 0 1.403263 -1.127457 2.156224 13 1 0 -0.242024 1.147844 1.613810 14 1 0 1.426829 1.133258 2.058463 15 8 0 -2.230567 -0.194000 0.080755 16 6 0 -0.462793 -0.805498 -1.267917 17 6 0 -0.525370 0.602917 -1.271315 18 1 0 -0.031025 -1.459688 -1.983774 19 1 0 -0.235258 1.248947 -2.064411 20 6 0 -1.570131 -1.313156 -0.435808 21 8 0 -1.920312 -2.423334 -0.186260 22 6 0 -1.608149 0.983317 -0.324191 23 8 0 -1.904316 2.044096 0.131109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073634 0.000000 3 C 1.396643 2.130855 0.000000 4 H 2.139295 2.438922 1.073261 0.000000 5 C 1.363764 2.112659 2.385558 3.340341 0.000000 6 H 2.107975 2.422060 3.352007 4.211323 1.074012 7 C 2.496197 3.460510 2.911230 3.984028 1.517607 8 C 2.893480 3.966486 2.503286 3.468902 2.560590 9 C 2.392537 3.347153 1.384789 2.135432 2.734495 10 H 3.371645 4.236264 2.147797 2.481231 3.794426 11 H 3.362806 4.257457 3.823571 4.887054 2.159350 12 H 2.947024 3.802774 3.462567 4.493617 2.098280 13 H 3.825763 4.892095 3.376527 4.272663 3.337005 14 H 3.402290 4.428508 2.926298 3.783117 3.235729 15 O 4.490622 5.294057 4.507162 5.319501 3.678274 16 C 2.690894 3.232880 3.005619 3.690186 2.258532 17 C 3.073202 3.773000 2.702696 3.245366 3.008982 18 H 2.648517 2.824611 3.250052 3.771519 2.426793 19 H 3.426251 3.965951 2.776223 2.955880 3.732950 20 C 3.777692 4.406647 4.185240 5.010627 2.856154 21 O 4.431251 4.935095 5.097751 5.955106 3.321528 22 C 4.168102 5.019653 3.771832 4.440562 3.748822 23 O 5.004665 5.917530 4.357103 4.943362 4.679046 6 7 8 9 10 6 H 0.000000 7 C 2.216801 0.000000 8 C 3.533612 1.558088 0.000000 9 C 3.799325 2.564695 1.520995 0.000000 10 H 4.850785 3.524954 2.211792 1.072989 0.000000 11 H 2.514956 1.080320 2.198895 3.314730 4.169243 12 H 2.560869 1.085346 2.165311 3.273992 4.212739 13 H 4.219600 2.191567 1.077276 2.153834 2.475069 14 H 4.176326 2.171621 1.084566 2.102476 2.589239 15 O 4.095152 3.282834 3.340431 3.703362 4.094961 16 C 2.662478 2.895822 3.251786 2.938407 3.632049 17 C 3.746981 3.245937 2.887268 2.209702 2.544451 18 H 2.535579 3.502874 4.054453 3.594024 4.332661 19 H 4.496143 4.117510 3.560312 2.473099 2.492322 20 C 3.004249 2.966203 3.553624 3.802162 4.464111 21 O 3.084739 3.471370 4.399578 4.836371 5.579473 22 C 4.454136 3.393942 2.864380 2.797347 2.919291 23 O 5.474834 4.070331 3.159996 3.149161 2.904232 11 12 13 14 15 11 H 0.000000 12 H 1.727753 0.000000 13 H 2.346314 2.859752 0.000000 14 H 2.898869 2.262951 1.727136 0.000000 15 O 2.718289 4.287614 2.846946 4.364571 0.000000 16 C 2.943989 3.912871 3.488356 4.288852 2.306051 17 C 3.436304 4.296724 2.949775 3.896122 2.317513 18 H 3.641025 4.393990 4.448186 5.018804 3.271427 19 H 4.441109 5.113297 3.679616 4.446798 3.265745 20 C 2.466963 3.948947 3.467178 4.603053 1.398400 21 O 2.765845 4.267632 4.337074 5.375080 2.266602 22 C 3.237768 4.435812 2.376807 3.861427 1.391926 23 O 3.943289 5.009982 2.401017 3.954851 2.262310 16 17 18 19 20 16 C 0.000000 17 C 1.409808 0.000000 18 H 1.061527 2.237479 0.000000 19 H 2.215157 1.063260 2.717520 0.000000 20 C 1.475235 2.336864 2.187811 3.316414 0.000000 21 O 2.431406 3.504483 2.780122 4.455615 1.190544 22 C 2.324288 1.488004 3.348105 2.232432 2.299498 23 O 3.486467 2.438295 4.500939 2.870248 3.421143 21 22 23 21 O 0.000000 22 C 3.423702 0.000000 23 O 4.478717 1.191750 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.232472 -0.906810 -0.561771 2 1 0 2.726068 -1.542337 -1.272515 3 6 0 2.323562 0.477265 -0.725027 4 1 0 2.886485 0.875734 -1.547359 5 6 0 1.274511 -1.426361 0.258124 6 1 0 1.095508 -2.485322 0.250123 7 6 0 0.863019 -0.678074 1.512664 8 6 0 1.000334 0.866809 1.363935 9 6 0 1.442399 1.287811 -0.029178 10 1 0 1.348279 2.332399 -0.255634 11 1 0 -0.129972 -0.960643 1.830806 12 1 0 1.532349 -1.012368 2.298935 13 1 0 0.088889 1.367985 1.644316 14 1 0 1.762100 1.224850 2.047895 15 8 0 -2.061527 0.123007 0.254769 16 6 0 -0.400257 -0.739128 -1.092368 17 6 0 -0.332245 0.665684 -1.189513 18 1 0 -0.053122 -1.476349 -1.772693 19 1 0 -0.008086 1.228457 -2.031374 20 6 0 -1.523735 -1.084738 -0.200925 21 8 0 -1.967359 -2.138290 0.131673 22 6 0 -1.345527 1.207439 -0.244040 23 8 0 -1.528075 2.318810 0.145570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025512 0.9092675 0.6903180 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9726368506 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007137 0.001887 -0.002923 Ang= 0.91 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.598306951 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007654512 0.011423967 -0.008492043 2 1 0.001785438 -0.000345381 0.001553949 3 6 -0.004519661 0.001862991 0.005433208 4 1 0.000701802 0.000096063 0.000865379 5 6 -0.009665295 0.000118204 0.003976643 6 1 -0.002506882 0.000113589 0.000495528 7 6 0.001719661 -0.001903592 0.002261099 8 6 0.000464835 0.000702319 0.000170868 9 6 -0.001174808 -0.008817128 -0.006293772 10 1 0.003553669 0.000899558 0.000798937 11 1 -0.000006416 0.000166919 -0.000833579 12 1 0.000250171 0.000536827 -0.000021933 13 1 0.000716541 0.001332227 0.000641903 14 1 0.001151043 -0.001046233 -0.000344195 15 8 0.003266791 0.000281400 0.007622312 16 6 0.000946971 0.017780467 0.003306508 17 6 0.007305475 -0.030159204 0.007734334 18 1 -0.003603176 0.004294200 -0.006768337 19 1 -0.000085945 0.000592657 0.000162702 20 6 -0.002569051 0.005505621 -0.004708605 21 8 -0.000398523 -0.001692332 0.000976643 22 6 -0.000543489 -0.004309534 -0.004279540 23 8 -0.004443663 0.002566394 -0.004258009 ------------------------------------------------------------------- Cartesian Forces: Max 0.030159204 RMS 0.005686065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022778732 RMS 0.002721279 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06364 -0.00205 0.00172 0.00808 0.00867 Eigenvalues --- 0.01502 0.01714 0.02017 0.02268 0.02600 Eigenvalues --- 0.02676 0.02860 0.03470 0.03622 0.03900 Eigenvalues --- 0.04204 0.04418 0.04494 0.04676 0.04793 Eigenvalues --- 0.05126 0.05365 0.05703 0.05951 0.06869 Eigenvalues --- 0.07404 0.07928 0.08163 0.09119 0.09273 Eigenvalues --- 0.11018 0.11902 0.12198 0.12769 0.13485 Eigenvalues --- 0.16424 0.17768 0.19611 0.20865 0.22686 Eigenvalues --- 0.22924 0.24265 0.24934 0.25445 0.25678 Eigenvalues --- 0.28856 0.32050 0.32822 0.36898 0.37352 Eigenvalues --- 0.37614 0.37937 0.38146 0.38178 0.38354 Eigenvalues --- 0.38426 0.38473 0.40236 0.40290 0.43878 Eigenvalues --- 0.63283 1.03347 1.04595 Eigenvectors required to have negative eigenvalues: R8 R16 D14 D6 D71 1 -0.59909 -0.56600 0.13476 -0.13228 -0.12905 D11 D44 D73 D86 D85 1 0.12051 -0.11968 0.11762 -0.11284 -0.10804 RFO step: Lambda0=6.949844136D-05 Lambda=-7.88543189D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06049296 RMS(Int)= 0.00279747 Iteration 2 RMS(Cart)= 0.00312419 RMS(Int)= 0.00094598 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00094598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 0.00005 0.00000 -0.00064 -0.00064 2.02823 R2 2.63927 -0.00794 0.00000 -0.00774 -0.00738 2.63190 R3 2.57714 0.00995 0.00000 0.02960 0.03007 2.60720 R4 2.02817 -0.00023 0.00000 0.00052 0.00052 2.02869 R5 2.61687 -0.00897 0.00000 -0.02427 -0.02441 2.59246 R6 2.02959 0.00003 0.00000 -0.00182 -0.00182 2.02777 R7 2.86786 -0.00133 0.00000 -0.00675 -0.00746 2.86040 R8 4.26801 -0.00039 0.00000 0.19339 0.19267 4.46067 R9 2.94436 -0.00156 0.00000 0.00225 0.00117 2.94553 R10 2.04151 -0.00026 0.00000 -0.00182 -0.00182 2.03968 R11 2.05101 -0.00002 0.00000 0.00007 0.00007 2.05107 R12 2.87426 -0.00049 0.00000 -0.00683 -0.00694 2.86732 R13 2.03576 0.00002 0.00000 0.00144 0.00144 2.03720 R14 2.04953 0.00015 0.00000 0.00012 0.00012 2.04965 R15 2.02765 0.00014 0.00000 0.00138 0.00138 2.02903 R16 4.17573 0.00188 0.00000 -0.04958 -0.04844 4.12730 R17 2.64259 -0.00256 0.00000 0.01268 0.01221 2.65480 R18 2.63036 -0.00323 0.00000 -0.00778 -0.00843 2.62193 R19 2.66415 -0.02278 0.00000 -0.08956 -0.08801 2.57614 R20 2.00600 0.00045 0.00000 -0.00119 -0.00119 2.00481 R21 2.78779 0.00108 0.00000 -0.00700 -0.00662 2.78117 R22 2.00927 0.00022 0.00000 0.00548 0.00548 2.01475 R23 2.81192 0.00014 0.00000 0.00699 0.00705 2.81897 R24 2.24980 0.00190 0.00000 0.00251 0.00251 2.25231 R25 2.25208 0.00176 0.00000 0.00111 0.00111 2.25319 A1 2.07059 0.00111 0.00000 0.00999 0.01017 2.08076 A2 2.08912 0.00125 0.00000 0.00035 0.00076 2.08988 A3 2.08706 -0.00244 0.00000 -0.01415 -0.01486 2.07219 A4 2.08484 -0.00093 0.00000 -0.01092 -0.01019 2.07465 A5 2.07124 0.00118 0.00000 0.00424 0.00287 2.07411 A6 2.09606 -0.00033 0.00000 0.00118 0.00159 2.09765 A7 2.08085 0.00074 0.00000 0.01722 0.01696 2.09781 A8 2.09394 -0.00016 0.00000 0.01578 0.01516 2.10909 A9 1.61628 0.00018 0.00000 0.00737 0.00752 1.62380 A10 2.03435 -0.00084 0.00000 -0.00806 -0.00921 2.02513 A11 1.74363 -0.00055 0.00000 -0.03251 -0.03205 1.71158 A12 1.71450 0.00103 0.00000 -0.03564 -0.03677 1.67773 A13 1.96718 -0.00230 0.00000 -0.00620 -0.00999 1.95719 A14 1.94303 0.00025 0.00000 -0.00783 -0.00669 1.93634 A15 1.85436 0.00111 0.00000 0.01006 0.01132 1.86568 A16 1.94815 0.00061 0.00000 0.00634 0.00732 1.95546 A17 1.89674 0.00056 0.00000 -0.00218 -0.00094 1.89580 A18 1.84725 -0.00005 0.00000 0.00057 0.00000 1.84725 A19 1.96871 -0.00073 0.00000 -0.00744 -0.01102 1.95769 A20 1.94107 0.00003 0.00000 0.01314 0.01405 1.95513 A21 1.90607 0.00061 0.00000 -0.01739 -0.01651 1.88956 A22 1.93426 0.00036 0.00000 0.01240 0.01373 1.94800 A23 1.85677 -0.00016 0.00000 -0.01174 -0.01125 1.84552 A24 1.85098 -0.00007 0.00000 0.01028 0.00989 1.86088 A25 2.07507 0.00271 0.00000 -0.01843 -0.02042 2.05465 A26 2.11717 -0.00306 0.00000 -0.01513 -0.01524 2.10193 A27 1.65327 0.00048 0.00000 0.02627 0.02686 1.68012 A28 2.02337 -0.00051 0.00000 0.00732 0.00667 2.03004 A29 1.74123 -0.00138 0.00000 0.02963 0.03003 1.77126 A30 1.66375 0.00295 0.00000 0.01125 0.01103 1.67478 A31 1.93721 -0.00588 0.00000 -0.01575 -0.01770 1.91950 A32 1.88455 -0.00051 0.00000 -0.07589 -0.07684 1.80771 A33 1.50015 0.00298 0.00000 0.03241 0.02990 1.53005 A34 1.70329 -0.00130 0.00000 -0.00519 -0.00479 1.69850 A35 2.25505 -0.00323 0.00000 -0.04869 -0.04974 2.20531 A36 1.88791 0.00163 0.00000 0.00485 0.00400 1.89191 A37 2.06419 0.00099 0.00000 0.06713 0.06730 2.13148 A38 1.85783 0.00348 0.00000 0.07858 0.07939 1.93722 A39 1.59270 -0.00108 0.00000 0.00110 0.00181 1.59451 A40 1.68176 0.00058 0.00000 0.01495 0.01253 1.69429 A41 2.21015 -0.00129 0.00000 -0.01368 -0.01670 2.19345 A42 1.86101 0.00184 0.00000 0.02446 0.02228 1.88329 A43 2.11530 -0.00193 0.00000 -0.05648 -0.05712 2.05818 A44 1.86237 0.00119 0.00000 0.00372 0.00317 1.86554 A45 2.12933 -0.00086 0.00000 -0.00919 -0.00903 2.12030 A46 2.29149 -0.00033 0.00000 0.00547 0.00566 2.29714 A47 1.86956 0.00172 0.00000 -0.00540 -0.00636 1.86319 A48 2.13010 -0.00059 0.00000 0.01032 0.01062 2.14072 A49 2.28044 -0.00108 0.00000 -0.00325 -0.00281 2.27763 D1 -0.00738 0.00046 0.00000 0.01746 0.01701 0.00963 D2 2.86949 0.00009 0.00000 -0.00532 -0.00556 2.86394 D3 -2.86161 0.00057 0.00000 0.03205 0.03162 -2.82999 D4 0.01526 0.00020 0.00000 0.00927 0.00905 0.02431 D5 0.10602 -0.00097 0.00000 -0.03486 -0.03527 0.07075 D6 2.83007 -0.00186 0.00000 0.03013 0.03079 2.86086 D7 -1.68938 -0.00058 0.00000 -0.00449 -0.00534 -1.69472 D8 2.95718 -0.00112 0.00000 -0.04804 -0.04841 2.90877 D9 -0.60195 -0.00201 0.00000 0.01694 0.01765 -0.58431 D10 1.16177 -0.00072 0.00000 -0.01768 -0.01848 1.14330 D11 0.60421 0.00209 0.00000 0.05182 0.05104 0.65526 D12 -2.93970 -0.00042 0.00000 -0.02116 -0.02124 -2.96094 D13 -1.20895 0.00282 0.00000 0.00595 0.00547 -1.20348 D14 -2.80385 0.00163 0.00000 0.02701 0.02635 -2.77750 D15 -0.06458 -0.00088 0.00000 -0.04597 -0.04594 -0.11051 D16 1.66617 0.00236 0.00000 -0.01885 -0.01923 1.64694 D17 0.52884 0.00097 0.00000 -0.10729 -0.10733 0.42151 D18 2.73344 0.00017 0.00000 -0.10999 -0.11069 2.62275 D19 -1.54663 0.00087 0.00000 -0.10756 -0.10771 -1.65434 D20 -3.01953 0.00046 0.00000 -0.03829 -0.03810 -3.05762 D21 -0.81493 -0.00033 0.00000 -0.04100 -0.04146 -0.85639 D22 1.18819 0.00036 0.00000 -0.03857 -0.03847 1.14971 D23 -1.17887 0.00017 0.00000 -0.09806 -0.09691 -1.27578 D24 1.02573 -0.00063 0.00000 -0.10077 -0.10028 0.92545 D25 3.02884 0.00007 0.00000 -0.09833 -0.09729 2.93155 D26 -1.05463 0.00103 0.00000 -0.02331 -0.02273 -1.07737 D27 1.21488 -0.00141 0.00000 -0.07710 -0.07735 1.13753 D28 -3.00872 -0.00007 0.00000 -0.00565 -0.00596 -3.01468 D29 3.12945 0.00031 0.00000 -0.03765 -0.03685 3.09260 D30 -0.88422 -0.00213 0.00000 -0.09145 -0.09147 -0.97569 D31 1.17537 -0.00079 0.00000 -0.02000 -0.02008 1.15529 D32 1.05358 0.00105 0.00000 -0.01073 -0.01091 1.04267 D33 -2.96010 -0.00140 0.00000 -0.06452 -0.06552 -3.02562 D34 -0.90051 -0.00005 0.00000 0.00693 0.00587 -0.89464 D35 0.05546 -0.00063 0.00000 0.15583 0.15544 0.21090 D36 2.24112 -0.00070 0.00000 0.17697 0.17634 2.41746 D37 -2.00519 -0.00039 0.00000 0.18661 0.18644 -1.81875 D38 -2.14639 0.00036 0.00000 0.16618 0.16649 -1.97990 D39 0.03927 0.00030 0.00000 0.18731 0.18739 0.22666 D40 2.07614 0.00061 0.00000 0.19696 0.19749 2.27363 D41 2.10608 -0.00027 0.00000 0.16317 0.16285 2.26893 D42 -1.99145 -0.00034 0.00000 0.18430 0.18375 -1.80770 D43 0.04542 -0.00003 0.00000 0.19395 0.19385 0.23927 D44 -0.60569 -0.00257 0.00000 -0.14122 -0.14151 -0.74721 D45 2.91706 0.00044 0.00000 -0.06738 -0.06755 2.84951 D46 1.15672 -0.00206 0.00000 -0.09787 -0.09843 1.05830 D47 -2.79505 -0.00233 0.00000 -0.16274 -0.16257 -2.95762 D48 0.72771 0.00068 0.00000 -0.08889 -0.08861 0.63910 D49 -1.03263 -0.00182 0.00000 -0.11938 -0.11949 -1.15212 D50 1.48364 -0.00234 0.00000 -0.17455 -0.17481 1.30883 D51 -1.27679 0.00067 0.00000 -0.10071 -0.10085 -1.37764 D52 -3.03712 -0.00183 0.00000 -0.13120 -0.13173 3.11434 D53 0.96884 0.00121 0.00000 -0.03119 -0.03211 0.93673 D54 -1.28190 0.00209 0.00000 -0.03788 -0.03880 -1.32070 D55 2.87922 0.00415 0.00000 0.01763 0.01751 2.89673 D56 -1.13270 -0.00144 0.00000 -0.02450 -0.02480 -1.15750 D57 2.89975 -0.00056 0.00000 -0.03118 -0.03149 2.86826 D58 0.77768 0.00150 0.00000 0.02432 0.02482 0.80251 D59 3.09980 -0.00136 0.00000 -0.04056 -0.04100 3.05880 D60 0.84906 -0.00048 0.00000 -0.04725 -0.04769 0.80137 D61 -1.27300 0.00158 0.00000 0.00826 0.00862 -1.26438 D62 -0.03069 0.00255 0.00000 0.07402 0.07392 0.04322 D63 3.11094 0.00225 0.00000 0.05537 0.05466 -3.11759 D64 0.08771 -0.00449 0.00000 -0.11053 -0.10869 -0.02098 D65 -2.97773 -0.00510 0.00000 -0.13072 -0.12906 -3.10679 D66 0.04766 0.00094 0.00000 0.03526 0.03529 0.08295 D67 1.86901 0.00179 0.00000 0.09621 0.09654 1.96554 D68 -1.73333 -0.00166 0.00000 -0.01915 -0.02027 -1.75360 D69 -1.69286 -0.00119 0.00000 0.08062 0.07899 -1.61386 D70 0.12849 -0.00034 0.00000 0.14157 0.14024 0.26873 D71 2.80934 -0.00379 0.00000 0.02620 0.02343 2.83277 D72 1.87389 -0.00007 0.00000 -0.00075 0.00002 1.87391 D73 -2.58795 0.00079 0.00000 0.06020 0.06126 -2.52668 D74 0.09289 -0.00267 0.00000 -0.05517 -0.05554 0.03735 D75 1.90916 -0.00052 0.00000 -0.09129 -0.09218 1.81697 D76 -1.23248 -0.00018 0.00000 -0.07025 -0.07021 -1.30270 D77 -0.04220 0.00012 0.00000 -0.00796 -0.00803 -0.05023 D78 3.09935 0.00046 0.00000 0.01309 0.01394 3.11328 D79 -2.81242 0.00232 0.00000 -0.04842 -0.05086 -2.86328 D80 0.32912 0.00266 0.00000 -0.02738 -0.02889 0.30023 D81 -2.01911 -0.00043 0.00000 0.00454 0.00413 -2.01498 D82 1.03738 0.00030 0.00000 0.02791 0.02747 1.06485 D83 -0.11141 0.00391 0.00000 0.09915 0.10013 -0.01128 D84 2.94508 0.00464 0.00000 0.12253 0.12347 3.06855 D85 2.59991 0.00081 0.00000 0.00351 0.00453 2.60445 D86 -0.62679 0.00154 0.00000 0.02689 0.02787 -0.59892 Item Value Threshold Converged? Maximum Force 0.022779 0.000450 NO RMS Force 0.002721 0.000300 NO Maximum Displacement 0.296054 0.001800 NO RMS Displacement 0.060519 0.001200 NO Predicted change in Energy=-5.409635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.207410 -0.743496 -0.637991 2 1 0 2.793377 -1.282610 -1.357684 3 6 0 2.126162 0.643858 -0.729507 4 1 0 2.646043 1.142099 -1.525722 5 6 0 1.272231 -1.413753 0.123386 6 1 0 1.175368 -2.479481 0.044189 7 6 0 0.694693 -0.785301 1.373448 8 6 0 0.776810 0.770891 1.340295 9 6 0 1.137760 1.295938 -0.036769 10 1 0 0.945125 2.337142 -0.214696 11 1 0 -0.311142 -1.134122 1.551289 12 1 0 1.285447 -1.145797 2.209573 13 1 0 -0.121982 1.231211 1.717721 14 1 0 1.583494 1.082735 1.994845 15 8 0 -2.216677 -0.228692 0.135376 16 6 0 -0.507234 -0.812296 -1.306175 17 6 0 -0.527023 0.549044 -1.237106 18 1 0 -0.042389 -1.397077 -2.059472 19 1 0 -0.285170 1.215597 -2.033289 20 6 0 -1.601912 -1.335624 -0.473231 21 8 0 -1.972202 -2.448336 -0.260346 22 6 0 -1.619870 0.944967 -0.302117 23 8 0 -1.944327 2.019962 0.098862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073294 0.000000 3 C 1.392741 2.133321 0.000000 4 H 2.129774 2.434986 1.073536 0.000000 5 C 1.379673 2.127123 2.385453 3.337559 0.000000 6 H 2.131695 2.452693 3.355274 4.212286 1.073048 7 C 2.517131 3.480068 2.917879 3.990968 1.513657 8 C 2.872907 3.944933 2.474059 3.441784 2.549309 9 C 2.380107 3.336883 1.371872 2.124986 2.717749 10 H 3.356020 4.221973 2.127696 2.457649 3.780279 11 H 3.359857 4.257019 3.782022 4.836747 2.150388 12 H 3.020013 3.875292 3.542295 4.586733 2.103366 13 H 3.856800 4.927142 3.374620 4.264953 3.388446 14 H 3.264386 4.277631 2.812329 3.677897 3.135554 15 O 4.520582 5.332973 4.513271 5.318304 3.684697 16 C 2.796515 3.334349 3.063936 3.716318 2.360486 17 C 3.083298 3.794015 2.702969 3.240889 2.990122 18 H 2.740323 2.923555 3.261416 3.736304 2.548210 19 H 3.463792 4.021806 2.800224 2.975741 3.740351 20 C 3.858588 4.483708 4.228779 5.029113 2.936454 21 O 4.529707 5.027306 5.155420 5.985030 3.426946 22 C 4.196640 5.055004 3.782339 4.442306 3.756177 23 O 5.041485 5.956034 4.375927 4.947869 4.705024 6 7 8 9 10 6 H 0.000000 7 C 2.206406 0.000000 8 C 3.521883 1.558710 0.000000 9 C 3.776474 2.552759 1.517321 0.000000 10 H 4.829067 3.512060 2.213474 1.073719 0.000000 11 H 2.508198 1.079355 2.203913 3.244447 4.092259 12 H 2.545529 1.085381 2.165191 3.321134 4.257201 13 H 4.272361 2.202681 1.078040 2.160873 2.469015 14 H 4.081791 2.160014 1.084630 2.090835 2.619757 15 O 4.071896 3.212275 3.378159 3.688682 4.086936 16 C 2.726562 2.936961 3.340516 2.960076 3.635881 17 C 3.702948 3.176171 2.896928 2.184070 2.531765 18 H 2.660812 3.564057 4.114558 3.568811 4.280510 19 H 4.483602 4.070575 3.564636 2.453014 2.465515 20 C 3.047855 2.997912 3.658497 3.823797 4.476991 21 O 3.162421 3.542216 4.525764 4.872518 5.604790 22 C 4.433974 3.340441 2.910652 2.792510 2.919759 23 O 5.475443 4.056907 3.241283 3.168891 2.923671 11 12 13 14 15 11 H 0.000000 12 H 1.727011 0.000000 13 H 2.378714 2.805876 0.000000 14 H 2.949719 2.258605 1.734211 0.000000 15 O 2.540802 4.172318 3.003811 4.429307 0.000000 16 C 2.882208 3.960481 3.669916 4.342697 2.311029 17 C 3.264169 4.247014 3.059479 3.896745 2.311604 18 H 3.630285 4.477838 4.602328 5.022992 3.303031 19 H 4.286146 5.103419 3.754590 4.442456 3.243424 20 C 2.409435 3.945924 3.684985 4.699647 1.404862 21 O 2.787167 4.290615 4.568931 5.495209 2.267858 22 C 3.077417 4.372728 2.530880 3.944180 1.387463 23 O 3.837328 4.990849 2.561986 4.113231 2.265382 16 17 18 19 20 16 C 0.000000 17 C 1.363235 0.000000 18 H 1.060899 2.167613 0.000000 19 H 2.165723 1.066158 2.624060 0.000000 20 C 1.471730 2.300189 2.225321 3.267464 0.000000 21 O 2.432389 3.467981 2.840102 4.406110 1.191873 22 C 2.309559 1.491735 3.325945 2.202639 2.287072 23 O 3.472902 2.440729 4.466758 2.818842 3.421184 21 22 23 21 O 0.000000 22 C 3.411801 0.000000 23 O 4.482800 1.192339 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246853 -0.973618 -0.548145 2 1 0 2.724428 -1.641378 -1.239504 3 6 0 2.340187 0.400449 -0.755400 4 1 0 2.881886 0.760162 -1.609594 5 6 0 1.270039 -1.451333 0.301043 6 1 0 1.033563 -2.497876 0.317123 7 6 0 0.837107 -0.653776 1.512501 8 6 0 1.116679 0.870259 1.342998 9 6 0 1.477192 1.230710 -0.086116 10 1 0 1.411702 2.270516 -0.345702 11 1 0 -0.195750 -0.851510 1.755638 12 1 0 1.415176 -1.020609 2.354713 13 1 0 0.303079 1.473895 1.711574 14 1 0 1.986468 1.124637 1.938970 15 8 0 -2.033450 0.180442 0.336622 16 6 0 -0.482436 -0.737424 -1.110007 17 6 0 -0.324043 0.615749 -1.157349 18 1 0 -0.132282 -1.437038 -1.826554 19 1 0 -0.036155 1.178411 -2.015966 20 6 0 -1.595043 -1.043192 -0.196441 21 8 0 -2.094740 -2.076624 0.124310 22 6 0 -1.312049 1.226170 -0.221131 23 8 0 -1.476690 2.363285 0.097515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2102155 0.8895393 0.6815615 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.1175721288 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.007691 -0.005430 0.016154 Ang= 2.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.600552328 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011340646 -0.011195244 0.004832052 2 1 0.001462376 -0.000403561 0.001788042 3 6 -0.002663561 0.004232215 -0.004998046 4 1 0.001068859 0.000789310 0.001038969 5 6 0.007737074 0.003731246 -0.006391594 6 1 0.000420844 -0.000558404 -0.000450094 7 6 -0.001603498 -0.000507122 0.000992144 8 6 0.000806687 -0.001713062 0.001358258 9 6 0.001878834 0.003405319 0.001511739 10 1 0.001520164 0.000285429 0.000822112 11 1 0.000234525 0.001052882 0.000735250 12 1 0.000510234 0.000572162 -0.000429113 13 1 -0.001448495 -0.000356616 -0.000871582 14 1 -0.000246913 0.000282198 0.000285209 15 8 0.003260581 -0.001759444 0.000114450 16 6 0.006530860 -0.003919461 0.004161661 17 6 -0.005609340 0.012964275 -0.005631458 18 1 -0.004259691 -0.002175364 -0.001911950 19 1 0.003902921 0.000189647 0.002166896 20 6 -0.001218985 -0.005205500 0.003139701 21 8 -0.000065105 0.001093132 -0.001243164 22 6 0.001015593 -0.000005993 0.002168904 23 8 -0.001893319 -0.000798044 -0.003188386 ------------------------------------------------------------------- Cartesian Forces: Max 0.012964275 RMS 0.003640525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010212180 RMS 0.001581151 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06368 0.00034 0.00237 0.00770 0.01013 Eigenvalues --- 0.01325 0.01740 0.02024 0.02287 0.02616 Eigenvalues --- 0.02686 0.02872 0.03460 0.03624 0.03976 Eigenvalues --- 0.04233 0.04401 0.04479 0.04668 0.04780 Eigenvalues --- 0.05117 0.05400 0.05718 0.05930 0.06954 Eigenvalues --- 0.07451 0.07947 0.08170 0.09106 0.09278 Eigenvalues --- 0.11039 0.11865 0.12143 0.12736 0.13528 Eigenvalues --- 0.16448 0.17796 0.19623 0.20932 0.22713 Eigenvalues --- 0.22997 0.24207 0.24937 0.25460 0.25648 Eigenvalues --- 0.28957 0.32102 0.32874 0.36898 0.37352 Eigenvalues --- 0.37651 0.37937 0.38148 0.38178 0.38354 Eigenvalues --- 0.38426 0.38474 0.40236 0.40291 0.44157 Eigenvalues --- 0.63528 1.03349 1.04604 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D71 1 -0.59670 -0.56860 -0.13338 0.13303 -0.12567 D44 D11 D73 D86 D79 1 -0.11929 0.11879 0.11648 -0.11170 0.11109 RFO step: Lambda0=2.211726231D-08 Lambda=-4.89969514D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04457595 RMS(Int)= 0.00157080 Iteration 2 RMS(Cart)= 0.00184243 RMS(Int)= 0.00044025 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00044024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02823 -0.00020 0.00000 0.00021 0.00021 2.02844 R2 2.63190 0.00771 0.00000 0.01606 0.01628 2.64818 R3 2.60720 -0.01021 0.00000 -0.04794 -0.04800 2.55920 R4 2.02869 0.00011 0.00000 -0.00041 -0.00041 2.02828 R5 2.59246 0.00011 0.00000 -0.00361 -0.00334 2.58912 R6 2.02777 0.00055 0.00000 0.00294 0.00294 2.03070 R7 2.86040 0.00213 0.00000 0.01465 0.01449 2.87488 R8 4.46067 -0.00214 0.00000 -0.13447 -0.13471 4.32597 R9 2.94553 0.00011 0.00000 -0.00131 -0.00164 2.94389 R10 2.03968 -0.00044 0.00000 -0.00266 -0.00266 2.03703 R11 2.05107 -0.00024 0.00000 -0.00140 -0.00140 2.04967 R12 2.86732 0.00137 0.00000 0.00699 0.00690 2.87422 R13 2.03720 0.00075 0.00000 0.00377 0.00377 2.04097 R14 2.04965 0.00007 0.00000 0.00015 0.00015 2.04980 R15 2.02903 -0.00013 0.00000 -0.00013 -0.00013 2.02891 R16 4.12730 0.00054 0.00000 0.12755 0.12786 4.25516 R17 2.65480 -0.00094 0.00000 -0.01411 -0.01405 2.64075 R18 2.62193 0.00207 0.00000 0.01316 0.01332 2.63524 R19 2.57614 0.00894 0.00000 0.02405 0.02404 2.60018 R20 2.00481 0.00069 0.00000 0.00457 0.00457 2.00938 R21 2.78117 0.00091 0.00000 0.01135 0.01116 2.79233 R22 2.01475 -0.00061 0.00000 -0.00446 -0.00446 2.01029 R23 2.81897 -0.00080 0.00000 -0.00963 -0.00953 2.80944 R24 2.25231 -0.00122 0.00000 -0.00169 -0.00169 2.25062 R25 2.25319 -0.00128 0.00000 -0.00272 -0.00272 2.25048 A1 2.08076 -0.00061 0.00000 -0.00201 -0.00263 2.07812 A2 2.08988 -0.00144 0.00000 0.00460 0.00408 2.09396 A3 2.07219 0.00253 0.00000 0.01198 0.01175 2.08394 A4 2.07465 0.00145 0.00000 0.01100 0.01014 2.08479 A5 2.07411 -0.00169 0.00000 0.00125 0.00120 2.07531 A6 2.09765 0.00060 0.00000 0.00412 0.00320 2.10085 A7 2.09781 -0.00039 0.00000 -0.00472 -0.00469 2.09312 A8 2.10909 0.00004 0.00000 0.00069 0.00070 2.10979 A9 1.62380 -0.00041 0.00000 0.00265 0.00238 1.62619 A10 2.02513 0.00040 0.00000 -0.00239 -0.00263 2.02250 A11 1.71158 -0.00012 0.00000 0.00218 0.00232 1.71390 A12 1.67773 0.00040 0.00000 0.01424 0.01436 1.69209 A13 1.95719 0.00031 0.00000 0.00176 0.00172 1.95891 A14 1.93634 0.00067 0.00000 0.00673 0.00681 1.94315 A15 1.86568 -0.00014 0.00000 -0.00038 -0.00043 1.86525 A16 1.95546 -0.00046 0.00000 -0.01046 -0.01051 1.94496 A17 1.89580 -0.00064 0.00000 0.00146 0.00154 1.89734 A18 1.84725 0.00023 0.00000 0.00123 0.00121 1.84845 A19 1.95769 0.00093 0.00000 0.00503 0.00504 1.96272 A20 1.95513 -0.00013 0.00000 -0.00381 -0.00381 1.95132 A21 1.88956 -0.00057 0.00000 -0.00112 -0.00111 1.88845 A22 1.94800 -0.00052 0.00000 0.00043 0.00038 1.94837 A23 1.84552 -0.00016 0.00000 -0.00635 -0.00629 1.83923 A24 1.86088 0.00041 0.00000 0.00567 0.00566 1.86654 A25 2.05465 -0.00097 0.00000 0.00465 0.00413 2.05878 A26 2.10193 0.00101 0.00000 -0.00268 -0.00244 2.09949 A27 1.68012 -0.00121 0.00000 -0.02952 -0.02955 1.65058 A28 2.03004 0.00012 0.00000 0.00307 0.00322 2.03326 A29 1.77126 0.00019 0.00000 -0.02682 -0.02680 1.74446 A30 1.67478 0.00075 0.00000 0.04524 0.04524 1.72001 A31 1.91950 0.00314 0.00000 0.00739 0.00628 1.92578 A32 1.80771 0.00041 0.00000 0.04195 0.04154 1.84926 A33 1.53005 0.00064 0.00000 0.04992 0.04845 1.57850 A34 1.69850 -0.00079 0.00000 -0.04105 -0.04087 1.65763 A35 2.20531 0.00082 0.00000 0.01951 0.01674 2.22205 A36 1.89191 0.00097 0.00000 0.00385 0.00377 1.89568 A37 2.13148 -0.00199 0.00000 -0.04489 -0.04411 2.08737 A38 1.93722 -0.00133 0.00000 -0.04432 -0.04417 1.89305 A39 1.59451 -0.00003 0.00000 -0.01477 -0.01530 1.57921 A40 1.69429 0.00147 0.00000 0.02032 0.02047 1.71476 A41 2.19345 0.00079 0.00000 0.00684 0.00598 2.19943 A42 1.88329 -0.00218 0.00000 -0.00904 -0.00954 1.87375 A43 2.05818 0.00155 0.00000 0.02873 0.02879 2.08698 A44 1.86554 -0.00187 0.00000 -0.00787 -0.00894 1.85659 A45 2.12030 0.00131 0.00000 0.01295 0.01348 2.13378 A46 2.29714 0.00058 0.00000 -0.00504 -0.00449 2.29265 A47 1.86319 -0.00005 0.00000 0.00279 0.00181 1.86501 A48 2.14072 0.00006 0.00000 -0.00637 -0.00632 2.13439 A49 2.27763 0.00000 0.00000 0.00600 0.00604 2.28367 D1 0.00963 0.00019 0.00000 0.01345 0.01322 0.02285 D2 2.86394 0.00166 0.00000 0.07648 0.07644 2.94037 D3 -2.82999 -0.00128 0.00000 -0.04037 -0.04050 -2.87049 D4 0.02431 0.00019 0.00000 0.02266 0.02272 0.04703 D5 0.07075 -0.00106 0.00000 -0.03075 -0.03088 0.03987 D6 2.86086 -0.00084 0.00000 -0.05254 -0.05267 2.80819 D7 -1.69472 -0.00061 0.00000 -0.03410 -0.03423 -1.72895 D8 2.90877 0.00057 0.00000 0.02220 0.02217 2.93093 D9 -0.58431 0.00079 0.00000 0.00040 0.00037 -0.58394 D10 1.14330 0.00102 0.00000 0.01885 0.01882 1.16212 D11 0.65526 -0.00150 0.00000 -0.04026 -0.04020 0.61506 D12 -2.96094 -0.00111 0.00000 -0.02780 -0.02783 -2.98877 D13 -1.20348 -0.00075 0.00000 0.00678 0.00673 -1.19676 D14 -2.77750 0.00013 0.00000 0.02477 0.02478 -2.75272 D15 -0.11051 0.00052 0.00000 0.03724 0.03714 -0.07337 D16 1.64694 0.00088 0.00000 0.07181 0.07171 1.71865 D17 0.42151 -0.00062 0.00000 -0.00483 -0.00483 0.41668 D18 2.62275 -0.00047 0.00000 -0.01208 -0.01212 2.61062 D19 -1.65434 0.00007 0.00000 -0.00739 -0.00742 -1.66175 D20 -3.05762 -0.00056 0.00000 -0.02625 -0.02622 -3.08384 D21 -0.85639 -0.00041 0.00000 -0.03350 -0.03351 -0.88990 D22 1.14971 0.00013 0.00000 -0.02880 -0.02881 1.12090 D23 -1.27578 -0.00040 0.00000 -0.01685 -0.01666 -1.29244 D24 0.92545 -0.00025 0.00000 -0.02410 -0.02395 0.90150 D25 2.93155 0.00030 0.00000 -0.01941 -0.01924 2.91231 D26 -1.07737 -0.00050 0.00000 -0.02599 -0.02691 -1.10428 D27 1.13753 0.00058 0.00000 0.01325 0.01401 1.15154 D28 -3.01468 -0.00137 0.00000 -0.02707 -0.02666 -3.04134 D29 3.09260 0.00000 0.00000 -0.02202 -0.02295 3.06965 D30 -0.97569 0.00108 0.00000 0.01722 0.01798 -0.95771 D31 1.15529 -0.00087 0.00000 -0.02310 -0.02270 1.13260 D32 1.04267 -0.00048 0.00000 -0.02305 -0.02388 1.01879 D33 -3.02562 0.00060 0.00000 0.01619 0.01704 -3.00858 D34 -0.89464 -0.00135 0.00000 -0.02413 -0.02363 -0.91827 D35 0.21090 0.00018 0.00000 -0.01038 -0.01027 0.20064 D36 2.41746 0.00012 0.00000 -0.00883 -0.00879 2.40867 D37 -1.81875 0.00021 0.00000 -0.00480 -0.00476 -1.82351 D38 -1.97990 -0.00059 0.00000 -0.01251 -0.01242 -1.99232 D39 0.22666 -0.00065 0.00000 -0.01096 -0.01094 0.21572 D40 2.27363 -0.00057 0.00000 -0.00693 -0.00691 2.26672 D41 2.26893 -0.00021 0.00000 -0.00886 -0.00879 2.26014 D42 -1.80770 -0.00027 0.00000 -0.00731 -0.00731 -1.81501 D43 0.23927 -0.00019 0.00000 -0.00328 -0.00328 0.23599 D44 -0.74721 0.00150 0.00000 0.03647 0.03641 -0.71080 D45 2.84951 0.00086 0.00000 0.02611 0.02607 2.87558 D46 1.05830 -0.00015 0.00000 -0.01255 -0.01250 1.04579 D47 -2.95762 0.00135 0.00000 0.03723 0.03720 -2.92042 D48 0.63910 0.00071 0.00000 0.02687 0.02686 0.66596 D49 -1.15212 -0.00030 0.00000 -0.01179 -0.01171 -1.16383 D50 1.30883 0.00121 0.00000 0.03394 0.03390 1.34273 D51 -1.37764 0.00058 0.00000 0.02357 0.02356 -1.35407 D52 3.11434 -0.00043 0.00000 -0.01508 -0.01501 3.09932 D53 0.93673 -0.00038 0.00000 -0.02794 -0.02699 0.90974 D54 -1.32070 -0.00080 0.00000 -0.01272 -0.01265 -1.33335 D55 2.89673 -0.00250 0.00000 -0.04143 -0.04125 2.85548 D56 -1.15750 0.00096 0.00000 -0.01747 -0.01744 -1.17493 D57 2.86826 0.00054 0.00000 -0.00226 -0.00309 2.86516 D58 0.80251 -0.00116 0.00000 -0.03097 -0.03169 0.77081 D59 3.05880 0.00058 0.00000 -0.02756 -0.02706 3.03174 D60 0.80137 0.00015 0.00000 -0.01234 -0.01271 0.78866 D61 -1.26438 -0.00155 0.00000 -0.04105 -0.04131 -1.30569 D62 0.04322 0.00028 0.00000 0.08003 0.07965 0.12287 D63 -3.11759 0.00099 0.00000 0.08216 0.08172 -3.03587 D64 -0.02098 -0.00064 0.00000 -0.08137 -0.08183 -0.10281 D65 -3.10679 -0.00095 0.00000 -0.12237 -0.12269 3.05371 D66 0.08295 -0.00015 0.00000 0.02444 0.02485 0.10780 D67 1.96554 -0.00085 0.00000 -0.03059 -0.03043 1.93511 D68 -1.75360 -0.00021 0.00000 0.02477 0.02465 -1.72896 D69 -1.61386 -0.00157 0.00000 -0.07876 -0.07912 -1.69299 D70 0.26873 -0.00227 0.00000 -0.13379 -0.13440 0.13433 D71 2.83277 -0.00163 0.00000 -0.07843 -0.07933 2.75344 D72 1.87391 -0.00055 0.00000 -0.00299 -0.00265 1.87126 D73 -2.52668 -0.00125 0.00000 -0.05802 -0.05793 -2.58461 D74 0.03735 -0.00061 0.00000 -0.00266 -0.00285 0.03450 D75 1.81697 0.00065 0.00000 -0.01587 -0.01610 1.80088 D76 -1.30270 -0.00017 0.00000 -0.01858 -0.01870 -1.32140 D77 -0.05023 0.00028 0.00000 -0.04619 -0.04590 -0.09614 D78 3.11328 -0.00054 0.00000 -0.04890 -0.04851 3.06477 D79 -2.86328 0.00062 0.00000 0.01091 0.01014 -2.85314 D80 0.30023 -0.00020 0.00000 0.00820 0.00754 0.30777 D81 -2.01498 0.00225 0.00000 0.09359 0.09328 -1.92170 D82 1.06485 0.00259 0.00000 0.13844 0.13837 1.20322 D83 -0.01128 0.00078 0.00000 0.05114 0.05082 0.03954 D84 3.06855 0.00113 0.00000 0.09598 0.09591 -3.11873 D85 2.60445 0.00121 0.00000 0.09445 0.09407 2.69851 D86 -0.59892 0.00155 0.00000 0.13930 0.13916 -0.45976 Item Value Threshold Converged? Maximum Force 0.010212 0.000450 NO RMS Force 0.001581 0.000300 NO Maximum Displacement 0.241727 0.001800 NO RMS Displacement 0.044706 0.001200 NO Predicted change in Energy=-3.045852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.162032 -0.760722 -0.649561 2 1 0 2.768050 -1.312788 -1.342500 3 6 0 2.128127 0.637401 -0.738441 4 1 0 2.689811 1.131000 -1.508431 5 6 0 1.230324 -1.402366 0.094930 6 1 0 1.123964 -2.468908 0.017835 7 6 0 0.668903 -0.768666 1.358913 8 6 0 0.793936 0.784092 1.345548 9 6 0 1.183222 1.323842 -0.022107 10 1 0 1.044125 2.376845 -0.178838 11 1 0 -0.347672 -1.080556 1.535761 12 1 0 1.247891 -1.157193 2.189734 13 1 0 -0.098291 1.261629 1.722859 14 1 0 1.606433 1.064267 2.007321 15 8 0 -2.145954 -0.276300 0.201983 16 6 0 -0.482334 -0.801780 -1.300259 17 6 0 -0.551021 0.571366 -1.245414 18 1 0 -0.067583 -1.395835 -2.078545 19 1 0 -0.299111 1.242205 -2.031661 20 6 0 -1.547991 -1.361927 -0.443508 21 8 0 -1.895077 -2.485034 -0.252233 22 6 0 -1.645547 0.923426 -0.302905 23 8 0 -2.072243 1.982859 0.034401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073406 0.000000 3 C 1.401355 2.139539 0.000000 4 H 2.143553 2.450664 1.073319 0.000000 5 C 1.354273 2.106853 2.379329 3.334488 0.000000 6 H 2.107345 2.426962 3.351038 4.211971 1.074601 7 C 2.502692 3.464119 2.916377 3.989294 1.521323 8 C 2.870296 3.939497 2.478829 3.443819 2.556380 9 C 2.386875 3.347676 1.370103 2.125125 2.729126 10 H 3.363870 4.235496 2.124590 2.455246 3.793687 11 H 3.343133 4.248063 3.775308 4.835740 2.160931 12 H 3.009060 3.848606 3.545362 4.581636 2.109176 13 H 3.850629 4.923410 3.377069 4.269873 3.392970 14 H 3.270825 4.268612 2.827293 3.679493 3.143720 15 O 4.417978 5.254252 4.470684 5.318894 3.560721 16 C 2.723558 3.290579 3.033380 3.720414 2.289203 17 C 3.080609 3.817813 2.727493 3.299297 2.977470 18 H 2.723334 2.930780 3.278883 3.783272 2.531520 19 H 3.461090 4.050976 2.815971 3.036411 3.722273 20 C 3.764064 4.408947 4.195014 5.030677 2.830298 21 O 4.426201 4.930273 5.115874 5.972850 3.325781 22 C 4.177820 5.055813 3.809477 4.504632 3.719975 23 O 5.091574 6.015445 4.477796 5.077712 4.729731 6 7 8 9 10 6 H 0.000000 7 C 2.212780 0.000000 8 C 3.528987 1.557841 0.000000 9 C 3.793423 2.559362 1.520972 0.000000 10 H 4.850400 3.521323 2.218832 1.073652 0.000000 11 H 2.529294 1.077949 2.194621 3.248341 4.102508 12 H 2.540295 1.084639 2.165020 3.324449 4.259235 13 H 4.279944 2.200714 1.080034 2.165884 2.482997 14 H 4.083400 2.158480 1.084708 2.089274 2.611196 15 O 3.941294 3.082910 3.327931 3.700552 4.166630 16 C 2.663997 2.897868 3.338285 2.987644 3.700178 17 C 3.693865 3.172762 2.926986 2.251732 2.634735 18 H 2.639333 3.570976 4.149543 3.631817 4.367825 19 H 4.471906 4.059144 3.579129 2.498456 2.554338 20 C 2.928752 2.918099 3.645647 3.853629 4.557141 21 O 3.031139 3.480762 4.524475 4.902695 5.681739 22 C 4.391013 3.313834 2.947523 2.870734 3.059764 23 O 5.480351 4.103548 3.372111 3.321980 3.148404 11 12 13 14 15 11 H 0.000000 12 H 1.726086 0.000000 13 H 2.362843 2.807290 0.000000 14 H 2.939585 2.257590 1.739527 0.000000 15 O 2.378993 4.030547 2.978458 4.374560 0.000000 16 C 2.852868 3.911527 3.680270 4.334185 2.302279 17 C 3.241162 4.245496 3.080920 3.934189 2.314585 18 H 3.638826 4.472765 4.638290 5.054575 3.282345 19 H 4.257238 5.096126 3.759938 4.469467 3.271980 20 C 2.331832 3.846145 3.698354 4.673689 1.397427 21 O 2.750262 4.195785 4.600751 5.473910 2.268867 22 C 3.013489 4.349047 2.571401 3.991535 1.394511 23 O 3.822661 5.052591 2.695840 4.274212 2.266565 16 17 18 19 20 16 C 0.000000 17 C 1.375956 0.000000 18 H 1.063320 2.190365 0.000000 19 H 2.178623 1.063800 2.648596 0.000000 20 C 1.477637 2.318324 2.205925 3.295973 0.000000 21 O 2.434655 3.483457 2.803837 4.427842 1.190976 22 C 2.307404 1.486693 3.319915 2.214297 2.291751 23 O 3.473232 2.438105 4.460804 2.821556 3.419185 21 22 23 21 O 0.000000 22 C 3.417957 0.000000 23 O 4.480582 1.190900 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.206296 -0.966687 -0.550816 2 1 0 2.709732 -1.640777 -1.217415 3 6 0 2.344917 0.414060 -0.746054 4 1 0 2.932793 0.774310 -1.568633 5 6 0 1.231993 -1.427699 0.269097 6 1 0 0.989355 -2.474513 0.277688 7 6 0 0.805988 -0.637190 1.497119 8 6 0 1.124636 0.881568 1.360352 9 6 0 1.523397 1.266267 -0.056106 10 1 0 1.511622 2.314256 -0.289152 11 1 0 -0.233797 -0.802313 1.728541 12 1 0 1.364458 -1.035575 2.337264 13 1 0 0.315435 1.495810 1.726922 14 1 0 1.991859 1.102334 1.973360 15 8 0 -1.968837 0.127354 0.392515 16 6 0 -0.446252 -0.714923 -1.115063 17 6 0 -0.339470 0.656008 -1.164081 18 1 0 -0.141119 -1.412171 -1.857619 19 1 0 -0.037023 1.230158 -2.007021 20 6 0 -1.538570 -1.069989 -0.185450 21 8 0 -2.016149 -2.122381 0.102323 22 6 0 -1.342254 1.213101 -0.218392 23 8 0 -1.618438 2.340199 0.049217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2042060 0.8974632 0.6845709 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9080058418 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.002326 0.001342 -0.007855 Ang= -0.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602367871 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009765475 0.007350680 -0.008192613 2 1 -0.000399430 0.000071921 -0.000434316 3 6 -0.000149491 0.001978501 0.001507847 4 1 -0.000412934 -0.000348330 -0.000300257 5 6 -0.008491555 -0.007042010 0.009415292 6 1 -0.000183492 0.000211804 0.000634173 7 6 -0.001382756 -0.000669449 -0.000246754 8 6 0.000162673 -0.000811138 -0.000801628 9 6 0.003724129 -0.001923586 0.000400479 10 1 -0.000237195 -0.000130300 -0.000290814 11 1 0.001385806 0.000727046 0.001308875 12 1 0.001109329 0.000383071 -0.000703086 13 1 -0.000644257 -0.000484618 -0.001060485 14 1 -0.000729649 0.000872649 0.000772404 15 8 -0.001888457 0.000224075 0.000112945 16 6 -0.000184352 0.003202045 -0.000083136 17 6 -0.003846324 -0.007407032 -0.002257570 18 1 -0.001004312 0.001354014 -0.000973316 19 1 0.002121427 0.001095710 0.001578729 20 6 0.000593450 0.001507289 -0.000335108 21 8 -0.000121946 -0.000020160 -0.000059421 22 6 0.000978276 -0.000197894 -0.000289860 23 8 -0.000164414 0.000055712 0.000297622 ------------------------------------------------------------------- Cartesian Forces: Max 0.009765475 RMS 0.002874768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012720304 RMS 0.001270619 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06373 -0.00088 0.00165 0.00858 0.00923 Eigenvalues --- 0.01398 0.01747 0.02030 0.02295 0.02670 Eigenvalues --- 0.02727 0.02888 0.03496 0.03636 0.04007 Eigenvalues --- 0.04233 0.04411 0.04486 0.04677 0.04847 Eigenvalues --- 0.05126 0.05397 0.05714 0.05962 0.06965 Eigenvalues --- 0.07468 0.07944 0.08167 0.09119 0.09273 Eigenvalues --- 0.11079 0.12123 0.12335 0.12852 0.13665 Eigenvalues --- 0.16430 0.17798 0.19706 0.20952 0.22752 Eigenvalues --- 0.23267 0.24284 0.24929 0.25469 0.25779 Eigenvalues --- 0.29396 0.32157 0.32876 0.36899 0.37353 Eigenvalues --- 0.37627 0.37937 0.38146 0.38178 0.38355 Eigenvalues --- 0.38426 0.38474 0.40236 0.40292 0.44372 Eigenvalues --- 0.63599 1.03346 1.04604 Eigenvectors required to have negative eigenvalues: R16 R8 D86 D14 D6 1 -0.58295 -0.58002 -0.13006 0.12960 -0.12603 D73 D11 D44 D85 D71 1 0.12375 0.12355 -0.12333 -0.11927 -0.11648 RFO step: Lambda0=8.698803187D-05 Lambda=-3.92765041D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06463083 RMS(Int)= 0.00741487 Iteration 2 RMS(Cart)= 0.00650451 RMS(Int)= 0.00119207 Iteration 3 RMS(Cart)= 0.00006222 RMS(Int)= 0.00119042 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02844 0.00002 0.00000 -0.00173 -0.00173 2.02671 R2 2.64818 -0.00178 0.00000 -0.01575 -0.01490 2.63328 R3 2.55920 0.01272 0.00000 0.11788 0.11813 2.67734 R4 2.02828 -0.00016 0.00000 -0.00091 -0.00091 2.02737 R5 2.58912 -0.00156 0.00000 -0.00204 -0.00147 2.58764 R6 2.03070 -0.00024 0.00000 -0.00052 -0.00052 2.03018 R7 2.87488 -0.00081 0.00000 -0.00521 -0.00575 2.86914 R8 4.32597 0.00294 0.00000 -0.17719 -0.17739 4.14858 R9 2.94389 -0.00037 0.00000 0.00028 -0.00058 2.94332 R10 2.03703 -0.00130 0.00000 -0.00225 -0.00225 2.03478 R11 2.04967 -0.00008 0.00000 -0.00065 -0.00065 2.04902 R12 2.87422 0.00005 0.00000 -0.01113 -0.01125 2.86297 R13 2.04097 -0.00005 0.00000 -0.00239 -0.00239 2.03858 R14 2.04980 0.00015 0.00000 0.00139 0.00139 2.05119 R15 2.02891 -0.00005 0.00000 0.00067 0.00067 2.02958 R16 4.25516 0.00170 0.00000 0.07305 0.07325 4.32841 R17 2.64075 -0.00038 0.00000 -0.00820 -0.00883 2.63192 R18 2.63524 -0.00075 0.00000 0.00768 0.00688 2.64213 R19 2.60018 -0.00393 0.00000 0.00896 0.00983 2.61001 R20 2.00938 -0.00044 0.00000 -0.00014 -0.00014 2.00924 R21 2.79233 -0.00002 0.00000 0.01329 0.01368 2.80601 R22 2.01029 0.00003 0.00000 -0.00249 -0.00249 2.00780 R23 2.80944 0.00041 0.00000 -0.01616 -0.01602 2.79342 R24 2.25062 0.00005 0.00000 -0.00029 -0.00029 2.25033 R25 2.25048 0.00019 0.00000 0.00063 0.00063 2.25111 A1 2.07812 0.00083 0.00000 0.02463 0.02523 2.10335 A2 2.09396 0.00091 0.00000 0.00173 0.00197 2.09592 A3 2.08394 -0.00181 0.00000 -0.01903 -0.02031 2.06363 A4 2.08479 -0.00040 0.00000 0.00451 0.00489 2.08968 A5 2.07531 0.00037 0.00000 0.00221 0.00135 2.07666 A6 2.10085 -0.00005 0.00000 -0.00417 -0.00367 2.09717 A7 2.09312 0.00048 0.00000 -0.00684 -0.00786 2.08526 A8 2.10979 -0.00059 0.00000 -0.03532 -0.03827 2.07152 A9 1.62619 -0.00095 0.00000 0.00825 0.00978 1.63597 A10 2.02250 0.00013 0.00000 0.00535 0.00323 2.02574 A11 1.71390 0.00043 0.00000 0.02371 0.02350 1.73740 A12 1.69209 0.00050 0.00000 0.07008 0.06951 1.76160 A13 1.95891 -0.00062 0.00000 0.01792 0.01191 1.97081 A14 1.94315 0.00056 0.00000 0.00813 0.01001 1.95316 A15 1.86525 0.00030 0.00000 -0.02132 -0.01942 1.84583 A16 1.94496 -0.00034 0.00000 -0.01448 -0.01277 1.93218 A17 1.89734 0.00019 0.00000 -0.00094 0.00090 1.89824 A18 1.84845 -0.00003 0.00000 0.00961 0.00872 1.85717 A19 1.96272 0.00111 0.00000 0.00596 0.00025 1.96298 A20 1.95132 -0.00102 0.00000 -0.01083 -0.00929 1.94203 A21 1.88845 0.00054 0.00000 0.01318 0.01475 1.90320 A22 1.94837 0.00002 0.00000 -0.00880 -0.00676 1.94161 A23 1.83923 -0.00079 0.00000 0.01277 0.01400 1.85323 A24 1.86654 0.00013 0.00000 -0.01082 -0.01157 1.85497 A25 2.05878 0.00153 0.00000 0.04489 0.04300 2.10178 A26 2.09949 -0.00138 0.00000 -0.01296 -0.01278 2.08671 A27 1.65058 0.00079 0.00000 -0.00134 0.00021 1.65079 A28 2.03326 -0.00007 0.00000 -0.01115 -0.01082 2.02244 A29 1.74446 -0.00081 0.00000 -0.04611 -0.04641 1.69805 A30 1.72001 -0.00019 0.00000 0.00106 0.00072 1.72073 A31 1.92578 -0.00182 0.00000 -0.00684 -0.00764 1.91814 A32 1.84926 -0.00029 0.00000 0.04029 0.03965 1.88891 A33 1.57850 0.00072 0.00000 0.06267 0.06388 1.64238 A34 1.65763 0.00023 0.00000 0.02063 0.02128 1.67892 A35 2.22205 -0.00049 0.00000 -0.02641 -0.03049 2.19156 A36 1.89568 0.00004 0.00000 -0.02085 -0.02210 1.87358 A37 2.08737 0.00017 0.00000 -0.00595 -0.00995 2.07742 A38 1.89305 0.00094 0.00000 -0.03399 -0.03454 1.85851 A39 1.57921 -0.00187 0.00000 -0.06453 -0.06343 1.51578 A40 1.71476 0.00035 0.00000 0.01193 0.01223 1.72699 A41 2.19943 0.00088 0.00000 0.02940 0.02632 2.22574 A42 1.87375 0.00001 0.00000 0.01329 0.01332 1.88708 A43 2.08698 -0.00054 0.00000 0.00552 0.00371 2.09069 A44 1.85659 0.00094 0.00000 0.00891 0.00936 1.86595 A45 2.13378 -0.00052 0.00000 0.00346 0.00321 2.13699 A46 2.29265 -0.00042 0.00000 -0.01220 -0.01245 2.28020 A47 1.86501 0.00086 0.00000 -0.00156 -0.00154 1.86346 A48 2.13439 -0.00072 0.00000 -0.00604 -0.00622 2.12817 A49 2.28367 -0.00013 0.00000 0.00801 0.00783 2.29150 D1 0.02285 -0.00002 0.00000 -0.00946 -0.00906 0.01380 D2 2.94037 -0.00043 0.00000 0.00268 0.00365 2.94402 D3 -2.87049 0.00015 0.00000 -0.04260 -0.04250 -2.91299 D4 0.04703 -0.00026 0.00000 -0.03045 -0.02980 0.01723 D5 0.03987 0.00024 0.00000 0.03284 0.03292 0.07279 D6 2.80819 0.00032 0.00000 -0.08039 -0.07873 2.72945 D7 -1.72895 0.00023 0.00000 0.00142 0.00114 -1.72781 D8 2.93093 0.00005 0.00000 0.06953 0.06960 3.00053 D9 -0.58394 0.00013 0.00000 -0.04369 -0.04206 -0.62599 D10 1.16212 0.00004 0.00000 0.03812 0.03781 1.19993 D11 0.61506 0.00007 0.00000 -0.00302 -0.00364 0.61142 D12 -2.98877 0.00027 0.00000 0.04364 0.04313 -2.94565 D13 -1.19676 0.00023 0.00000 0.04129 0.04140 -1.15535 D14 -2.75272 -0.00039 0.00000 0.01039 0.01025 -2.74247 D15 -0.07337 -0.00019 0.00000 0.05705 0.05702 -0.01635 D16 1.71865 -0.00023 0.00000 0.05470 0.05529 1.77394 D17 0.41668 0.00008 0.00000 0.16532 0.16465 0.58133 D18 2.61062 -0.00041 0.00000 0.16632 0.16490 2.77552 D19 -1.66175 0.00002 0.00000 0.16975 0.16920 -1.49256 D20 -3.08384 0.00024 0.00000 0.05440 0.05485 -3.02900 D21 -0.88990 -0.00025 0.00000 0.05540 0.05510 -0.83481 D22 1.12090 0.00018 0.00000 0.05883 0.05940 1.18030 D23 -1.29244 0.00102 0.00000 0.11934 0.12065 -1.17179 D24 0.90150 0.00053 0.00000 0.12034 0.12090 1.02240 D25 2.91231 0.00096 0.00000 0.12377 0.12519 3.03750 D26 -1.10428 0.00023 0.00000 0.01042 0.01007 -1.09421 D27 1.15154 -0.00010 0.00000 0.01555 0.01638 1.16791 D28 -3.04134 0.00017 0.00000 0.01733 0.01714 -3.02420 D29 3.06965 -0.00014 0.00000 0.01218 0.01216 3.08181 D30 -0.95771 -0.00046 0.00000 0.01731 0.01847 -0.93925 D31 1.13260 -0.00020 0.00000 0.01909 0.01923 1.15182 D32 1.01879 -0.00048 0.00000 -0.01422 -0.01562 1.00317 D33 -3.00858 -0.00080 0.00000 -0.00909 -0.00931 -3.01789 D34 -0.91827 -0.00054 0.00000 -0.00730 -0.00855 -0.92682 D35 0.20064 -0.00087 0.00000 -0.20279 -0.20320 -0.00256 D36 2.40867 -0.00077 0.00000 -0.21865 -0.21946 2.18921 D37 -1.82351 -0.00087 0.00000 -0.22994 -0.22991 -2.05342 D38 -1.99232 -0.00087 0.00000 -0.21615 -0.21568 -2.20800 D39 0.21572 -0.00077 0.00000 -0.23201 -0.23194 -0.01622 D40 2.26672 -0.00087 0.00000 -0.24330 -0.24239 2.02433 D41 2.26014 -0.00075 0.00000 -0.21899 -0.21951 2.04063 D42 -1.81501 -0.00066 0.00000 -0.23484 -0.23577 -2.05078 D43 0.23599 -0.00075 0.00000 -0.24614 -0.24622 -0.01023 D44 -0.71080 -0.00082 0.00000 0.12275 0.12273 -0.58807 D45 2.87558 -0.00064 0.00000 0.07907 0.07881 2.95439 D46 1.04579 0.00006 0.00000 0.10726 0.10630 1.15209 D47 -2.92042 -0.00035 0.00000 0.13969 0.14035 -2.78007 D48 0.66596 -0.00017 0.00000 0.09601 0.09643 0.76239 D49 -1.16383 0.00053 0.00000 0.12420 0.12392 -1.03991 D50 1.34273 -0.00007 0.00000 0.14956 0.14946 1.49220 D51 -1.35407 0.00011 0.00000 0.10588 0.10555 -1.24853 D52 3.09932 0.00081 0.00000 0.13407 0.13303 -3.05083 D53 0.90974 0.00156 0.00000 0.03075 0.03093 0.94066 D54 -1.33335 0.00115 0.00000 0.03608 0.03461 -1.29874 D55 2.85548 0.00199 0.00000 0.04048 0.04034 2.89582 D56 -1.17493 -0.00006 0.00000 -0.00649 -0.00487 -1.17980 D57 2.86516 -0.00048 0.00000 -0.00117 -0.00118 2.86398 D58 0.77081 0.00036 0.00000 0.00324 0.00454 0.77535 D59 3.03174 0.00029 0.00000 0.01732 0.01797 3.04972 D60 0.78866 -0.00013 0.00000 0.02265 0.02166 0.81031 D61 -1.30569 0.00071 0.00000 0.02705 0.02738 -1.27832 D62 0.12287 -0.00031 0.00000 0.05458 0.05462 0.17749 D63 -3.03587 -0.00010 0.00000 0.06337 0.06334 -2.97253 D64 -0.10281 0.00043 0.00000 -0.04479 -0.04463 -0.14744 D65 3.05371 0.00010 0.00000 -0.07020 -0.06985 2.98385 D66 0.10780 0.00084 0.00000 -0.01102 -0.01119 0.09662 D67 1.93511 -0.00042 0.00000 -0.11074 -0.11210 1.82301 D68 -1.72896 0.00004 0.00000 -0.01617 -0.01606 -1.74502 D69 -1.69299 0.00035 0.00000 -0.11696 -0.11542 -1.80841 D70 0.13433 -0.00091 0.00000 -0.21667 -0.21634 -0.08201 D71 2.75344 -0.00044 0.00000 -0.12210 -0.12029 2.63315 D72 1.87126 0.00099 0.00000 0.02059 0.01991 1.89117 D73 -2.58461 -0.00027 0.00000 -0.07913 -0.08101 -2.66562 D74 0.03450 0.00020 0.00000 0.01545 0.01504 0.04953 D75 1.80088 -0.00027 0.00000 0.00409 0.00316 1.80403 D76 -1.32140 -0.00050 0.00000 -0.00605 -0.00679 -1.32818 D77 -0.09614 -0.00005 0.00000 -0.04287 -0.04266 -0.13880 D78 3.06477 -0.00029 0.00000 -0.05302 -0.05261 3.01217 D79 -2.85314 0.00071 0.00000 0.08769 0.08778 -2.76536 D80 0.30777 0.00048 0.00000 0.07755 0.07784 0.38561 D81 -1.92170 -0.00148 0.00000 0.04508 0.04559 -1.87611 D82 1.20322 -0.00112 0.00000 0.07329 0.07390 1.27712 D83 0.03954 -0.00031 0.00000 0.01671 0.01676 0.05630 D84 -3.11873 0.00005 0.00000 0.04492 0.04507 -3.07366 D85 2.69851 0.00061 0.00000 0.11231 0.11176 2.81027 D86 -0.45976 0.00097 0.00000 0.14053 0.14008 -0.31968 Item Value Threshold Converged? Maximum Force 0.012720 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.354104 0.001800 NO RMS Displacement 0.067591 0.001200 NO Predicted change in Energy=-3.892163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.161986 -0.756762 -0.703786 2 1 0 2.761940 -1.312066 -1.397997 3 6 0 2.157230 0.636467 -0.729301 4 1 0 2.748614 1.157279 -1.457312 5 6 0 1.172083 -1.416480 0.065724 6 1 0 1.073975 -2.484139 -0.002499 7 6 0 0.727108 -0.787888 1.374178 8 6 0 0.749656 0.769057 1.337705 9 6 0 1.215470 1.310278 0.001527 10 1 0 1.083773 2.365580 -0.148414 11 1 0 -0.239233 -1.147478 1.684482 12 1 0 1.435274 -1.129517 2.120826 13 1 0 -0.208433 1.180891 1.613759 14 1 0 1.459956 1.130363 2.074669 15 8 0 -2.144408 -0.240106 0.221087 16 6 0 -0.467563 -0.814496 -1.264189 17 6 0 -0.553705 0.563867 -1.247174 18 1 0 -0.123316 -1.402601 -2.080348 19 1 0 -0.232828 1.241699 -1.999804 20 6 0 -1.565343 -1.337283 -0.411879 21 8 0 -1.943850 -2.451878 -0.231687 22 6 0 -1.654471 0.944544 -0.336944 23 8 0 -2.119920 2.007525 -0.067742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072491 0.000000 3 C 1.393470 2.146999 0.000000 4 H 2.139039 2.470093 1.072837 0.000000 5 C 1.416786 2.163569 2.411881 3.380729 0.000000 6 H 2.158565 2.484028 3.382286 4.263897 1.074325 7 C 2.525427 3.478543 2.915246 3.985912 1.518282 8 C 2.913844 3.983017 2.504268 3.458131 2.563776 9 C 2.380339 3.350660 1.369322 2.121826 2.727859 10 H 3.349627 4.231168 2.116500 2.438216 3.789146 11 H 3.409155 4.305323 3.840813 4.910194 2.164382 12 H 2.940322 3.765035 3.429744 4.444926 2.091665 13 H 3.839844 4.910053 3.373824 4.263351 3.323938 14 H 3.431312 4.440724 2.931275 3.759821 3.256553 15 O 4.434788 5.276626 4.491737 5.358299 3.522371 16 C 2.689221 3.270347 3.046463 3.777432 2.195334 17 C 3.068274 3.812528 2.760912 3.361786 2.936634 18 H 2.744928 2.966227 3.344251 3.897325 2.506766 19 H 3.377668 3.981523 2.773601 3.031571 3.647752 20 C 3.783542 4.438293 4.225399 5.091758 2.779906 21 O 4.467011 4.980353 5.157941 6.045444 3.296899 22 C 4.194563 5.071766 3.844207 4.548367 3.704859 23 O 5.136200 6.051596 4.539987 5.133853 4.751726 6 7 8 9 10 6 H 0.000000 7 C 2.211972 0.000000 8 C 3.533357 1.557536 0.000000 9 C 3.797056 2.554403 1.515017 0.000000 10 H 4.851923 3.519923 2.206597 1.074005 0.000000 11 H 2.521325 1.076758 2.184322 3.314976 4.177491 12 H 2.544415 1.084294 2.165164 3.239189 4.181950 13 H 4.205865 2.192881 1.078771 2.154886 2.485666 14 H 4.186673 2.169665 1.085442 2.095248 2.570870 15 O 3.929842 3.142496 3.262031 3.706842 4.165006 16 C 2.599213 2.896364 3.280109 2.991539 3.710051 17 C 3.672723 3.215464 2.902146 2.290495 2.671101 18 H 2.630720 3.610379 4.142615 3.672365 4.403251 19 H 4.424797 4.052710 3.511073 2.471356 2.534600 20 C 2.906694 2.957560 3.585656 3.861788 4.560529 21 O 3.026688 3.532943 4.482454 4.918284 5.690460 22 C 4.394558 3.406050 2.935144 2.912883 3.090771 23 O 5.511829 4.242527 3.426886 3.408193 3.224649 11 12 13 14 15 11 H 0.000000 12 H 1.730519 0.000000 13 H 2.329646 2.880430 0.000000 14 H 2.868458 2.260486 1.731622 0.000000 15 O 2.567983 4.148998 2.776105 4.278480 0.000000 16 C 2.976184 3.895941 3.511595 4.318076 2.312526 17 C 3.409135 4.262278 2.947010 3.925608 2.309220 18 H 3.775244 4.489281 4.508669 5.117306 3.276097 19 H 4.391147 5.038336 3.614157 4.413530 3.283632 20 C 2.487835 3.932107 3.505083 4.628675 1.392753 21 O 2.877305 4.324517 4.428809 5.453222 2.266532 22 C 3.235061 4.459697 2.439698 3.943357 1.398153 23 O 4.069560 5.222094 2.676668 4.263198 2.266244 16 17 18 19 20 16 C 0.000000 17 C 1.381157 0.000000 18 H 1.063244 2.178625 0.000000 19 H 2.196399 1.062483 2.647791 0.000000 20 C 1.484876 2.309870 2.206240 3.308814 0.000000 21 O 2.434441 3.472526 2.798727 4.438056 1.190823 22 C 2.315763 1.478216 3.300452 2.207821 2.284796 23 O 3.482179 2.434798 4.434632 2.807218 3.407891 21 22 23 21 O 0.000000 22 C 3.410353 0.000000 23 O 4.465888 1.191234 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.237818 -0.892915 -0.623287 2 1 0 2.753835 -1.537675 -1.307573 3 6 0 2.367700 0.491079 -0.720495 4 1 0 2.978627 0.915111 -1.493765 5 6 0 1.218630 -1.413512 0.211888 6 1 0 1.014542 -2.468230 0.202170 7 6 0 0.887414 -0.681743 1.500293 8 6 0 1.059964 0.861739 1.382787 9 6 0 1.524689 1.289265 0.005642 10 1 0 1.490670 2.343989 -0.194076 11 1 0 -0.096730 -0.928450 1.860854 12 1 0 1.587063 -1.055588 2.239499 13 1 0 0.157789 1.379297 1.669076 14 1 0 1.829773 1.185873 2.075979 15 8 0 -1.959230 0.091882 0.417055 16 6 0 -0.404403 -0.716612 -1.091794 17 6 0 -0.355277 0.662718 -1.143067 18 1 0 -0.150556 -1.374492 -1.887560 19 1 0 0.000963 1.268441 -1.939975 20 6 0 -1.514376 -1.086440 -0.177439 21 8 0 -1.992375 -2.148074 0.072579 22 6 0 -1.378076 1.193937 -0.217426 23 8 0 -1.727206 2.309522 0.011961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2064761 0.8869260 0.6791896 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.1932134406 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.008851 0.000547 -0.011576 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601597976 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018723152 -0.009371466 0.020628729 2 1 -0.001127613 -0.000007344 -0.000573712 3 6 0.004653208 -0.009991313 -0.001517222 4 1 -0.000609540 -0.000250697 -0.000892866 5 6 0.017019440 0.016942312 -0.023611024 6 1 -0.000167030 0.000376716 -0.000862348 7 6 0.001381929 0.000511226 0.000699194 8 6 0.000880571 -0.000564159 0.000195776 9 6 -0.011016372 0.002836293 -0.001266813 10 1 0.000409092 0.000271465 0.000628742 11 1 -0.001658573 -0.001599850 -0.000483672 12 1 0.000112219 0.000349304 0.000510094 13 1 -0.000066126 0.001040449 -0.000229416 14 1 0.000071335 -0.000839434 0.000171056 15 8 0.000345151 -0.000721765 -0.000719102 16 6 0.002698410 -0.000303451 0.003929768 17 6 0.007779206 0.005418954 0.006677866 18 1 0.000296807 -0.001085791 -0.000148893 19 1 -0.002503568 -0.001530037 -0.002687605 20 6 -0.000637282 -0.002064801 -0.000122751 21 8 0.000501380 -0.000683959 0.001451162 22 6 -0.000910960 0.000179138 -0.003969143 23 8 0.001271468 0.001088212 0.002192179 ------------------------------------------------------------------- Cartesian Forces: Max 0.023611024 RMS 0.005990564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027900573 RMS 0.002629360 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06904 -0.00429 0.00136 0.00840 0.00906 Eigenvalues --- 0.01272 0.01753 0.02038 0.02333 0.02659 Eigenvalues --- 0.02681 0.02922 0.03526 0.03620 0.04096 Eigenvalues --- 0.04214 0.04405 0.04520 0.04692 0.04853 Eigenvalues --- 0.05151 0.05417 0.05704 0.05984 0.07081 Eigenvalues --- 0.07474 0.07940 0.08167 0.09148 0.09322 Eigenvalues --- 0.11133 0.12205 0.12465 0.12928 0.14004 Eigenvalues --- 0.16528 0.17808 0.20231 0.20994 0.22804 Eigenvalues --- 0.23873 0.24401 0.24942 0.25525 0.26530 Eigenvalues --- 0.30818 0.32670 0.32876 0.36901 0.37359 Eigenvalues --- 0.37579 0.37941 0.38144 0.38191 0.38357 Eigenvalues --- 0.38427 0.38475 0.40236 0.40299 0.44794 Eigenvalues --- 0.63735 1.03344 1.04611 Eigenvectors required to have negative eigenvalues: R8 R16 D14 D6 D11 1 0.61469 0.55947 -0.13406 0.13330 -0.12863 D71 D44 D73 D17 D9 1 0.11956 0.11669 -0.11546 -0.10788 0.10659 RFO step: Lambda0=5.662451392D-04 Lambda=-4.93170628D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08549111 RMS(Int)= 0.00303324 Iteration 2 RMS(Cart)= 0.00382419 RMS(Int)= 0.00085516 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00085514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02671 -0.00026 0.00000 0.00059 0.00059 2.02730 R2 2.63328 -0.00354 0.00000 -0.00030 -0.00011 2.63316 R3 2.67734 -0.02790 0.00000 -0.16593 -0.16524 2.51210 R4 2.02737 0.00015 0.00000 -0.00077 -0.00077 2.02660 R5 2.58764 0.00449 0.00000 0.02828 0.02777 2.61542 R6 2.03018 -0.00030 0.00000 0.00103 0.00103 2.03121 R7 2.86914 0.00111 0.00000 0.01771 0.01745 2.88659 R8 4.14858 -0.00604 0.00000 -0.02579 -0.02538 4.12320 R9 2.94332 -0.00124 0.00000 0.00280 0.00280 2.94612 R10 2.03478 0.00188 0.00000 0.00315 0.00315 2.03793 R11 2.04902 0.00031 0.00000 0.00092 0.00092 2.04993 R12 2.86297 -0.00173 0.00000 -0.00134 -0.00105 2.86192 R13 2.03858 0.00040 0.00000 -0.00224 -0.00224 2.03634 R14 2.05119 -0.00012 0.00000 -0.00082 -0.00082 2.05037 R15 2.02958 0.00013 0.00000 -0.00026 -0.00026 2.02931 R16 4.32841 -0.00619 0.00000 0.11902 0.11839 4.44680 R17 2.63192 0.00078 0.00000 0.00264 0.00291 2.63484 R18 2.64213 0.00188 0.00000 0.00966 0.01026 2.65239 R19 2.61001 0.00021 0.00000 -0.03931 -0.03978 2.57023 R20 2.00924 0.00081 0.00000 0.00045 0.00045 2.00969 R21 2.80601 0.00073 0.00000 0.00038 -0.00008 2.80593 R22 2.00780 0.00017 0.00000 0.00179 0.00179 2.00960 R23 2.79342 -0.00172 0.00000 -0.01025 -0.01013 2.78330 R24 2.25033 0.00070 0.00000 0.00036 0.00036 2.25069 R25 2.25111 0.00097 0.00000 0.00167 0.00167 2.25278 A1 2.10335 -0.00213 0.00000 -0.01179 -0.01209 2.09126 A2 2.09592 -0.00269 0.00000 0.00354 0.00350 2.09943 A3 2.06363 0.00470 0.00000 0.00615 0.00639 2.07002 A4 2.08968 0.00046 0.00000 -0.00364 -0.00341 2.08627 A5 2.07666 -0.00146 0.00000 0.00085 -0.00039 2.07627 A6 2.09717 0.00086 0.00000 -0.00500 -0.00488 2.09229 A7 2.08526 -0.00114 0.00000 0.00322 0.00302 2.08828 A8 2.07152 0.00157 0.00000 0.02743 0.02732 2.09884 A9 1.63597 0.00226 0.00000 0.00115 -0.00013 1.63584 A10 2.02574 -0.00067 0.00000 -0.03670 -0.03635 1.98939 A11 1.73740 -0.00070 0.00000 -0.02542 -0.02392 1.71348 A12 1.76160 -0.00105 0.00000 0.03925 0.03814 1.79974 A13 1.97081 0.00034 0.00000 -0.00092 -0.00140 1.96941 A14 1.95316 -0.00062 0.00000 0.00886 0.00875 1.96191 A15 1.84583 -0.00016 0.00000 -0.02073 -0.02063 1.82520 A16 1.93218 0.00053 0.00000 0.01610 0.01564 1.94783 A17 1.89824 -0.00029 0.00000 -0.01215 -0.01170 1.88654 A18 1.85717 0.00015 0.00000 0.00669 0.00675 1.86392 A19 1.96298 -0.00260 0.00000 -0.02242 -0.02196 1.94102 A20 1.94203 0.00238 0.00000 0.00881 0.00761 1.94964 A21 1.90320 -0.00076 0.00000 0.00219 0.00316 1.90636 A22 1.94161 -0.00057 0.00000 -0.00296 -0.00294 1.93868 A23 1.85323 0.00200 0.00000 0.02083 0.02057 1.87380 A24 1.85497 -0.00037 0.00000 -0.00475 -0.00472 1.85026 A25 2.10178 -0.00285 0.00000 -0.00528 -0.00533 2.09645 A26 2.08671 0.00267 0.00000 -0.00340 -0.00343 2.08328 A27 1.65079 -0.00148 0.00000 0.00216 0.00045 1.65123 A28 2.02244 0.00014 0.00000 0.02689 0.02602 2.04846 A29 1.69805 0.00157 0.00000 -0.04399 -0.04456 1.65349 A30 1.72073 0.00004 0.00000 -0.00448 -0.00247 1.71826 A31 1.91814 0.00152 0.00000 -0.00823 -0.00966 1.90848 A32 1.88891 0.00006 0.00000 -0.01475 -0.01721 1.87170 A33 1.64238 -0.00073 0.00000 0.01161 0.01146 1.65384 A34 1.67892 0.00002 0.00000 -0.00903 -0.00627 1.67264 A35 2.19156 -0.00012 0.00000 -0.00933 -0.00821 2.18334 A36 1.87358 0.00059 0.00000 0.00337 0.00171 1.87530 A37 2.07742 -0.00006 0.00000 0.01275 0.01323 2.09065 A38 1.85851 -0.00088 0.00000 -0.00493 -0.00753 1.85098 A39 1.51578 0.00261 0.00000 -0.04632 -0.04452 1.47126 A40 1.72699 -0.00138 0.00000 0.02112 0.02167 1.74866 A41 2.22574 -0.00196 0.00000 0.00665 0.00586 2.23161 A42 1.88708 0.00114 0.00000 0.00946 0.00927 1.89635 A43 2.09069 0.00053 0.00000 -0.00126 -0.00095 2.08973 A44 1.86595 -0.00183 0.00000 -0.01467 -0.01694 1.84901 A45 2.13699 0.00054 0.00000 0.00580 0.00692 2.14391 A46 2.28020 0.00128 0.00000 0.00891 0.01004 2.29025 A47 1.86346 -0.00139 0.00000 -0.00998 -0.01142 1.85204 A48 2.12817 0.00065 0.00000 0.00024 0.00097 2.12914 A49 2.29150 0.00076 0.00000 0.00974 0.01046 2.30196 D1 0.01380 -0.00011 0.00000 0.00402 0.00377 0.01757 D2 2.94402 -0.00074 0.00000 -0.03788 -0.03861 2.90541 D3 -2.91299 0.00078 0.00000 0.01455 0.01446 -2.89854 D4 0.01723 0.00015 0.00000 -0.02735 -0.02793 -0.01070 D5 0.07279 0.00062 0.00000 0.04416 0.04411 0.11690 D6 2.72945 -0.00011 0.00000 0.02054 0.02057 2.75003 D7 -1.72781 0.00032 0.00000 0.07247 0.07149 -1.65632 D8 3.00053 -0.00020 0.00000 0.03173 0.03139 3.03192 D9 -0.62599 -0.00093 0.00000 0.00811 0.00786 -0.61814 D10 1.19993 -0.00050 0.00000 0.06003 0.05877 1.25870 D11 0.61142 0.00039 0.00000 0.00665 0.00644 0.61786 D12 -2.94565 0.00031 0.00000 0.06278 0.06269 -2.88296 D13 -1.15535 0.00002 0.00000 0.05813 0.05936 -1.09599 D14 -2.74247 -0.00030 0.00000 -0.03526 -0.03591 -2.77838 D15 -0.01635 -0.00038 0.00000 0.02087 0.02034 0.00399 D16 1.77394 -0.00067 0.00000 0.01622 0.01701 1.79096 D17 0.58133 0.00111 0.00000 0.03397 0.03485 0.61618 D18 2.77552 0.00160 0.00000 0.06211 0.06221 2.83773 D19 -1.49256 0.00137 0.00000 0.06251 0.06258 -1.42997 D20 -3.02900 0.00025 0.00000 0.02128 0.02212 -3.00687 D21 -0.83481 0.00074 0.00000 0.04942 0.04948 -0.78533 D22 1.18030 0.00052 0.00000 0.04983 0.04985 1.23016 D23 -1.17179 -0.00140 0.00000 0.00122 0.00235 -1.16945 D24 1.02240 -0.00091 0.00000 0.02936 0.02970 1.05210 D25 3.03750 -0.00113 0.00000 0.02976 0.03008 3.06758 D26 -1.09421 0.00002 0.00000 -0.13341 -0.13403 -1.22824 D27 1.16791 -0.00045 0.00000 -0.14354 -0.14392 1.02400 D28 -3.02420 -0.00064 0.00000 -0.12997 -0.12950 3.12949 D29 3.08181 0.00079 0.00000 -0.13252 -0.13307 2.94874 D30 -0.93925 0.00031 0.00000 -0.14266 -0.14295 -1.08220 D31 1.15182 0.00013 0.00000 -0.12908 -0.12853 1.02329 D32 1.00317 0.00204 0.00000 -0.09733 -0.09774 0.90543 D33 -3.01789 0.00156 0.00000 -0.10746 -0.10762 -3.12551 D34 -0.92682 0.00138 0.00000 -0.09389 -0.09321 -1.02003 D35 -0.00256 0.00103 0.00000 -0.03396 -0.03413 -0.03669 D36 2.18921 0.00013 0.00000 -0.04833 -0.04894 2.14027 D37 -2.05342 0.00060 0.00000 -0.04765 -0.04828 -2.10171 D38 -2.20800 0.00116 0.00000 -0.05802 -0.05766 -2.26566 D39 -0.01622 0.00026 0.00000 -0.07239 -0.07247 -0.08870 D40 2.02433 0.00074 0.00000 -0.07171 -0.07181 1.95251 D41 2.04063 0.00084 0.00000 -0.06808 -0.06772 1.97291 D42 -2.05078 -0.00006 0.00000 -0.08245 -0.08253 -2.13331 D43 -0.01023 0.00042 0.00000 -0.08177 -0.08187 -0.09210 D44 -0.58807 0.00172 0.00000 0.04448 0.04404 -0.54404 D45 2.95439 0.00119 0.00000 -0.00310 -0.00459 2.94980 D46 1.15209 0.00028 0.00000 0.01864 0.01644 1.16853 D47 -2.78007 0.00101 0.00000 0.05244 0.05292 -2.72715 D48 0.76239 0.00048 0.00000 0.00487 0.00429 0.76668 D49 -1.03991 -0.00042 0.00000 0.02661 0.02532 -1.01459 D50 1.49220 0.00061 0.00000 0.04777 0.04830 1.54050 D51 -1.24853 0.00007 0.00000 0.00019 -0.00033 -1.24885 D52 -3.05083 -0.00083 0.00000 0.02193 0.02070 -3.03012 D53 0.94066 -0.00352 0.00000 -0.13825 -0.13823 0.80243 D54 -1.29874 -0.00218 0.00000 -0.12901 -0.12961 -1.42835 D55 2.89582 -0.00307 0.00000 -0.12135 -0.12210 2.77372 D56 -1.17980 -0.00057 0.00000 -0.12570 -0.12586 -1.30566 D57 2.86398 0.00076 0.00000 -0.11646 -0.11723 2.74675 D58 0.77535 -0.00013 0.00000 -0.10880 -0.10973 0.66562 D59 3.04972 -0.00110 0.00000 -0.14209 -0.14211 2.90761 D60 0.81031 0.00024 0.00000 -0.13285 -0.13348 0.67683 D61 -1.27832 -0.00065 0.00000 -0.12519 -0.12598 -1.40429 D62 0.17749 -0.00015 0.00000 0.10653 0.10527 0.28275 D63 -2.97253 -0.00053 0.00000 0.11048 0.10925 -2.86329 D64 -0.14744 -0.00016 0.00000 -0.06479 -0.06444 -0.21188 D65 2.98385 0.00107 0.00000 -0.06437 -0.06365 2.92020 D66 0.09662 -0.00208 0.00000 0.11075 0.10886 0.20548 D67 1.82301 -0.00015 0.00000 0.04791 0.04612 1.86913 D68 -1.74502 -0.00060 0.00000 0.08531 0.08396 -1.66106 D69 -1.80841 -0.00105 0.00000 0.11330 0.11289 -1.69551 D70 -0.08201 0.00087 0.00000 0.05046 0.05015 -0.03186 D71 2.63315 0.00042 0.00000 0.08786 0.08799 2.72113 D72 1.89117 -0.00179 0.00000 0.09614 0.09578 1.98695 D73 -2.66562 0.00014 0.00000 0.03330 0.03304 -2.63259 D74 0.04953 -0.00032 0.00000 0.07070 0.07088 0.12041 D75 1.80403 0.00061 0.00000 -0.12870 -0.13019 1.67384 D76 -1.32818 0.00105 0.00000 -0.13306 -0.13459 -1.46278 D77 -0.13880 0.00040 0.00000 -0.11025 -0.10977 -0.24857 D78 3.01217 0.00083 0.00000 -0.11461 -0.11417 2.89799 D79 -2.76536 -0.00024 0.00000 -0.11804 -0.11799 -2.88335 D80 0.38561 0.00020 0.00000 -0.12239 -0.12240 0.26321 D81 -1.87611 0.00142 0.00000 -0.01277 -0.01056 -1.88667 D82 1.27712 0.00004 0.00000 -0.01315 -0.01135 1.26577 D83 0.05630 0.00023 0.00000 -0.00675 -0.00688 0.04942 D84 -3.07366 -0.00115 0.00000 -0.00712 -0.00768 -3.08133 D85 2.81027 -0.00092 0.00000 0.02924 0.02905 2.83932 D86 -0.31968 -0.00230 0.00000 0.02886 0.02825 -0.29143 Item Value Threshold Converged? Maximum Force 0.027901 0.000450 NO RMS Force 0.002629 0.000300 NO Maximum Displacement 0.474934 0.001800 NO RMS Displacement 0.085736 0.001200 NO Predicted change in Energy=-3.626296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.100370 -0.813353 -0.669653 2 1 0 2.648542 -1.408282 -1.374261 3 6 0 2.189913 0.576323 -0.718348 4 1 0 2.794964 1.040995 -1.472073 5 6 0 1.144760 -1.363899 0.072552 6 1 0 0.995370 -2.427934 0.043305 7 6 0 0.721061 -0.713349 1.388063 8 6 0 0.767870 0.844084 1.335600 9 6 0 1.275964 1.332187 -0.004993 10 1 0 1.179507 2.380367 -0.217598 11 1 0 -0.236043 -1.070377 1.733730 12 1 0 1.459476 -1.048459 2.108610 13 1 0 -0.189699 1.279678 1.569074 14 1 0 1.454393 1.206642 2.093546 15 8 0 -2.089968 -0.375740 0.257306 16 6 0 -0.450358 -0.788773 -1.300595 17 6 0 -0.590647 0.561222 -1.212743 18 1 0 -0.041180 -1.308076 -2.133598 19 1 0 -0.299799 1.295375 -1.925004 20 6 0 -1.552385 -1.402767 -0.517471 21 8 0 -1.962721 -2.520332 -0.483012 22 6 0 -1.665270 0.861577 -0.251349 23 8 0 -2.160127 1.889750 0.093792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072802 0.000000 3 C 1.393409 2.139911 0.000000 4 H 2.136574 2.455599 1.072431 0.000000 5 C 1.329346 2.087246 2.341438 3.300387 0.000000 6 H 2.082356 2.404612 3.321538 4.191465 1.074869 7 C 2.479251 3.439265 2.873630 3.944512 1.527515 8 C 2.922960 3.994174 2.512490 3.468560 2.571483 9 C 2.392647 3.356938 1.384019 2.131778 2.700390 10 H 3.354429 4.224902 2.127497 2.444857 3.755652 11 H 3.361716 4.253776 3.822247 4.891019 2.179973 12 H 2.860902 3.697802 3.341429 4.355529 2.084246 13 H 3.825846 4.893256 3.374843 4.267758 3.317960 14 H 3.483236 4.504387 2.974061 3.812900 3.284504 15 O 4.313895 5.116798 4.491738 5.372192 3.387338 16 C 2.627719 3.161075 3.028783 3.729553 2.181904 17 C 3.070176 3.794388 2.824211 3.429256 2.893046 18 H 2.640856 2.796647 3.245253 3.741585 2.505328 19 H 3.432703 4.038043 2.858622 3.138058 3.626116 20 C 3.703132 4.287412 4.238154 5.077665 2.761201 21 O 4.411045 4.826460 5.185463 6.024687 3.361908 22 C 4.142513 5.002216 3.893828 4.627747 3.599156 23 O 5.103083 6.012944 4.616006 5.265477 4.637776 6 7 8 9 10 6 H 0.000000 7 C 2.196229 0.000000 8 C 3.525321 1.559020 0.000000 9 C 3.770885 2.536284 1.514461 0.000000 10 H 4.818894 3.515594 2.223069 1.073865 0.000000 11 H 2.493366 1.078426 2.198069 3.328909 4.209406 12 H 2.526625 1.084779 2.158144 3.188804 4.152887 13 H 4.180759 2.198728 1.077585 2.151421 2.505682 14 H 4.198135 2.172982 1.085010 2.109850 2.606641 15 O 3.711685 3.048684 3.289061 3.783558 4.302456 16 C 2.565745 2.933733 3.331639 3.026093 3.724619 17 C 3.609455 3.179513 2.901660 2.353143 2.726362 18 H 2.658463 3.651959 4.161933 3.638242 4.331944 19 H 4.406216 4.006687 3.460508 2.484114 2.506151 20 C 2.802944 3.045474 3.723680 3.967639 4.676031 21 O 3.005969 3.737484 4.699230 5.055638 5.827597 22 C 4.241074 3.295851 2.904975 2.988816 3.224999 23 O 5.348094 4.092983 3.347935 3.482436 3.389813 11 12 13 14 15 11 H 0.000000 12 H 1.736606 0.000000 13 H 2.356272 2.903635 0.000000 14 H 2.858646 2.255157 1.727265 0.000000 15 O 2.469694 4.059363 2.841156 4.293973 0.000000 16 C 3.054891 3.916323 3.547032 4.373780 2.299124 17 C 3.386674 4.222022 2.900939 3.940851 2.299327 18 H 3.879523 4.507294 4.519768 5.140942 3.283779 19 H 4.357428 4.985845 3.495848 4.385637 3.280214 20 C 2.628906 4.011626 3.661433 4.761002 1.394295 21 O 3.161919 4.538100 4.668483 5.675002 2.272342 22 C 3.116997 4.356797 2.380348 3.917895 1.403585 23 O 3.892795 5.078789 2.535988 4.186933 2.272467 16 17 18 19 20 16 C 0.000000 17 C 1.360105 0.000000 18 H 1.063483 2.155032 0.000000 19 H 2.180877 1.063432 2.624566 0.000000 20 C 1.484836 2.294689 2.214627 3.290910 0.000000 21 O 2.440078 3.451242 2.808259 4.405027 1.191014 22 C 2.302300 1.472857 3.299685 2.203138 2.282721 23 O 3.470175 2.436245 4.435910 2.808851 3.403478 21 22 23 21 O 0.000000 22 C 3.402859 0.000000 23 O 4.452021 1.192118 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.074705 -1.169062 -0.491038 2 1 0 2.459660 -1.964175 -1.099733 3 6 0 2.412785 0.151305 -0.780729 4 1 0 3.043580 0.363162 -1.621754 5 6 0 1.083555 -1.399213 0.364422 6 1 0 0.741185 -2.405641 0.523262 7 6 0 0.869443 -0.474379 1.561143 8 6 0 1.195929 1.015913 1.240241 9 6 0 1.698807 1.173258 -0.179600 10 1 0 1.781788 2.171709 -0.566120 11 1 0 -0.112936 -0.581528 1.992943 12 1 0 1.578404 -0.821897 2.305018 13 1 0 0.350479 1.657905 1.425312 14 1 0 1.983496 1.359778 1.902617 15 8 0 -1.898651 0.203158 0.478057 16 6 0 -0.463475 -0.762649 -1.036360 17 6 0 -0.349523 0.585298 -1.177563 18 1 0 -0.209226 -1.479021 -1.780110 19 1 0 0.024706 1.124594 -2.014223 20 6 0 -1.607274 -1.019690 -0.125102 21 8 0 -2.211423 -2.017894 0.113865 22 6 0 -1.288521 1.237277 -0.248847 23 8 0 -1.564892 2.383082 -0.070250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2172975 0.8825013 0.6777531 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5373089112 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998179 0.046276 -0.006074 0.038227 Ang= 6.92 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.597409434 A.U. after 15 cycles NFock= 15 Conv=0.99D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031515788 0.015349479 -0.019955476 2 1 0.000681384 0.000841014 -0.000967977 3 6 -0.011330220 0.018692374 0.005484983 4 1 -0.000664951 0.000602913 -0.000812537 5 6 -0.027655747 -0.030122776 0.031910108 6 1 -0.001298293 -0.000498931 -0.001670282 7 6 0.002642324 0.000728299 -0.001055083 8 6 -0.002788554 -0.001310021 -0.001496130 9 6 0.013137602 -0.008299214 -0.009191758 10 1 0.001269087 0.000399793 0.002404124 11 1 -0.000720222 0.000732995 -0.002351240 12 1 -0.000930293 -0.000497062 0.000494371 13 1 -0.000209054 0.001144524 0.000595648 14 1 0.001244627 -0.000682185 -0.000962905 15 8 -0.006390927 0.000379163 -0.003588424 16 6 -0.005532862 -0.006278140 -0.006192734 17 6 0.003871594 0.016940038 -0.000881433 18 1 -0.000712798 -0.002003978 0.000704446 19 1 -0.000443271 -0.001861033 -0.001011314 20 6 0.002184939 -0.002954358 0.005967369 21 8 0.002343453 0.001210238 0.001486154 22 6 -0.002861300 -0.001061158 -0.000041083 23 8 0.002647696 -0.001451977 0.001131174 ------------------------------------------------------------------- Cartesian Forces: Max 0.031910108 RMS 0.009130961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041098781 RMS 0.004080946 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07038 -0.00613 0.00181 0.00831 0.01061 Eigenvalues --- 0.01273 0.01767 0.02032 0.02326 0.02660 Eigenvalues --- 0.02739 0.02956 0.03540 0.03602 0.04151 Eigenvalues --- 0.04208 0.04392 0.04516 0.04692 0.04859 Eigenvalues --- 0.05146 0.05402 0.05683 0.05959 0.07139 Eigenvalues --- 0.07446 0.07927 0.08168 0.09203 0.09302 Eigenvalues --- 0.11123 0.12127 0.12454 0.12867 0.14003 Eigenvalues --- 0.16481 0.17786 0.20394 0.20954 0.22736 Eigenvalues --- 0.24031 0.24486 0.24852 0.25533 0.27421 Eigenvalues --- 0.31639 0.32721 0.34676 0.36906 0.37358 Eigenvalues --- 0.37477 0.37947 0.38140 0.38200 0.38362 Eigenvalues --- 0.38427 0.38474 0.40237 0.40314 0.44793 Eigenvalues --- 0.63819 1.03335 1.04620 Eigenvectors required to have negative eigenvalues: R8 R16 D14 D6 D11 1 0.60367 0.56876 -0.13671 0.13463 -0.12977 D71 D44 D79 D73 D80 1 0.12658 0.11677 -0.11532 -0.11050 -0.10845 RFO step: Lambda0=1.736772504D-04 Lambda=-1.05119068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.09516150 RMS(Int)= 0.00403311 Iteration 2 RMS(Cart)= 0.00464236 RMS(Int)= 0.00156683 Iteration 3 RMS(Cart)= 0.00001181 RMS(Int)= 0.00156681 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00156681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02730 0.00052 0.00000 -0.00050 -0.00050 2.02681 R2 2.63316 0.00719 0.00000 -0.00563 -0.00683 2.62633 R3 2.51210 0.04110 0.00000 0.17005 0.16916 2.68125 R4 2.02660 0.00046 0.00000 0.00266 0.00266 2.02926 R5 2.61542 -0.01348 0.00000 -0.06545 -0.06574 2.54968 R6 2.03121 0.00072 0.00000 0.00014 0.00014 2.03135 R7 2.88659 -0.00377 0.00000 -0.00906 -0.00750 2.87908 R8 4.12320 0.00303 0.00000 -0.10567 -0.10655 4.01665 R9 2.94612 0.00252 0.00000 0.00517 0.00770 2.95382 R10 2.03793 -0.00036 0.00000 0.00188 0.00188 2.03981 R11 2.04993 -0.00015 0.00000 -0.00065 -0.00065 2.04928 R12 2.86192 0.00255 0.00000 0.00659 0.00694 2.86886 R13 2.03634 0.00078 0.00000 -0.00066 -0.00066 2.03568 R14 2.05037 -0.00011 0.00000 0.00052 0.00052 2.05089 R15 2.02931 -0.00020 0.00000 0.00025 0.00025 2.02956 R16 4.44680 0.00357 0.00000 0.04027 0.04049 4.48729 R17 2.63484 0.00050 0.00000 -0.00078 -0.00066 2.63418 R18 2.65239 0.00158 0.00000 0.00478 0.00456 2.65695 R19 2.57023 0.01151 0.00000 0.06385 0.06232 2.63255 R20 2.00969 0.00015 0.00000 -0.00074 -0.00074 2.00895 R21 2.80593 0.00162 0.00000 0.00298 0.00331 2.80924 R22 2.00960 -0.00073 0.00000 0.00070 0.00070 2.01029 R23 2.78330 0.00207 0.00000 0.01142 0.01114 2.79444 R24 2.25069 -0.00190 0.00000 -0.00186 -0.00186 2.24883 R25 2.25278 -0.00202 0.00000 -0.00050 -0.00050 2.25228 A1 2.09126 0.00139 0.00000 0.00031 -0.00001 2.09125 A2 2.09943 0.00400 0.00000 0.00863 0.00850 2.10793 A3 2.07002 -0.00568 0.00000 -0.02097 -0.02245 2.04757 A4 2.08627 -0.00096 0.00000 -0.00421 -0.00442 2.08184 A5 2.07627 0.00369 0.00000 0.02282 0.02264 2.09892 A6 2.09229 -0.00238 0.00000 -0.01259 -0.01266 2.07963 A7 2.08828 0.00376 0.00000 0.01786 0.01726 2.10554 A8 2.09884 -0.00492 0.00000 -0.04410 -0.04346 2.05538 A9 1.63584 -0.00165 0.00000 -0.01213 -0.01231 1.62353 A10 1.98939 0.00212 0.00000 0.01944 0.01980 2.00919 A11 1.71348 0.00014 0.00000 0.00067 0.00268 1.71616 A12 1.79974 -0.00029 0.00000 0.02651 0.02351 1.82324 A13 1.96941 -0.00013 0.00000 0.00622 0.00585 1.97526 A14 1.96191 -0.00128 0.00000 -0.00198 -0.00172 1.96019 A15 1.82520 0.00095 0.00000 -0.00593 -0.00590 1.81930 A16 1.94783 0.00055 0.00000 -0.00349 -0.00422 1.94361 A17 1.88654 -0.00026 0.00000 -0.00354 -0.00251 1.88402 A18 1.86392 0.00026 0.00000 0.00871 0.00864 1.87256 A19 1.94102 0.00509 0.00000 0.00906 0.00766 1.94868 A20 1.94964 -0.00160 0.00000 0.01522 0.01503 1.96467 A21 1.90636 -0.00105 0.00000 -0.01310 -0.01196 1.89440 A22 1.93868 -0.00136 0.00000 -0.01602 -0.01565 1.92302 A23 1.87380 -0.00237 0.00000 0.00169 0.00217 1.87597 A24 1.85026 0.00102 0.00000 0.00210 0.00189 1.85214 A25 2.09645 0.00270 0.00000 0.01764 0.01788 2.11433 A26 2.08328 -0.00285 0.00000 -0.00591 -0.00798 2.07530 A27 1.65123 0.00454 0.00000 0.04576 0.04678 1.69802 A28 2.04846 -0.00019 0.00000 -0.01678 -0.01483 2.03362 A29 1.65349 -0.00426 0.00000 -0.06049 -0.06344 1.59005 A30 1.71826 0.00070 0.00000 0.02897 0.03002 1.74828 A31 1.90848 0.00139 0.00000 0.01196 0.01183 1.92031 A32 1.87170 0.00010 0.00000 0.02702 0.01973 1.89144 A33 1.65384 0.00061 0.00000 0.01118 0.01300 1.66685 A34 1.67264 -0.00304 0.00000 -0.07182 -0.06827 1.60437 A35 2.18334 0.00047 0.00000 0.01239 0.01385 2.19719 A36 1.87530 0.00087 0.00000 0.00745 0.00698 1.88228 A37 2.09065 -0.00029 0.00000 -0.00663 -0.00750 2.08315 A38 1.85098 -0.00006 0.00000 -0.05581 -0.05990 1.79107 A39 1.47126 -0.00102 0.00000 0.02008 0.02066 1.49192 A40 1.74866 0.00304 0.00000 0.09902 0.10067 1.84933 A41 2.23161 0.00214 0.00000 -0.01525 -0.01371 2.21790 A42 1.89635 -0.00406 0.00000 -0.02750 -0.02670 1.86965 A43 2.08973 0.00150 0.00000 0.02271 0.01883 2.10856 A44 1.84901 0.00034 0.00000 0.00094 0.00032 1.84934 A45 2.14391 0.00013 0.00000 0.00335 0.00363 2.14754 A46 2.29025 -0.00046 0.00000 -0.00423 -0.00397 2.28628 A47 1.85204 0.00248 0.00000 0.01698 0.01585 1.86789 A48 2.12914 -0.00101 0.00000 -0.00902 -0.00855 2.12059 A49 2.30196 -0.00147 0.00000 -0.00779 -0.00729 2.29467 D1 0.01757 -0.00063 0.00000 -0.01243 -0.01246 0.00511 D2 2.90541 0.00052 0.00000 0.01220 0.01167 2.91708 D3 -2.89854 0.00029 0.00000 0.04589 0.04644 -2.85209 D4 -0.01070 0.00144 0.00000 0.07052 0.07057 0.05987 D5 0.11690 -0.00066 0.00000 0.01796 0.01805 0.13494 D6 2.75003 0.00209 0.00000 0.00850 0.00964 2.75967 D7 -1.65632 -0.00054 0.00000 0.02110 0.01927 -1.63705 D8 3.03192 -0.00194 0.00000 -0.04178 -0.04263 2.98929 D9 -0.61814 0.00081 0.00000 -0.05123 -0.05104 -0.66918 D10 1.25870 -0.00182 0.00000 -0.03863 -0.04141 1.21729 D11 0.61786 -0.00218 0.00000 -0.03955 -0.03984 0.57802 D12 -2.88296 -0.00328 0.00000 -0.05889 -0.05824 -2.94120 D13 -1.09599 -0.00036 0.00000 0.00083 0.00308 -1.09291 D14 -2.77838 -0.00081 0.00000 -0.01356 -0.01453 -2.79291 D15 0.00399 -0.00191 0.00000 -0.03290 -0.03294 -0.02895 D16 1.79096 0.00101 0.00000 0.02682 0.02839 1.81934 D17 0.61618 -0.00300 0.00000 0.00803 0.00839 0.62457 D18 2.83773 -0.00344 0.00000 0.00680 0.00605 2.84378 D19 -1.42997 -0.00320 0.00000 0.01272 0.01203 -1.41795 D20 -3.00687 0.00020 0.00000 -0.00003 0.00103 -3.00584 D21 -0.78533 -0.00023 0.00000 -0.00127 -0.00131 -0.78664 D22 1.23016 0.00000 0.00000 0.00465 0.00467 1.23483 D23 -1.16945 0.00099 0.00000 0.02171 0.02460 -1.14485 D24 1.05210 0.00055 0.00000 0.02048 0.02226 1.07436 D25 3.06758 0.00079 0.00000 0.02640 0.02824 3.09582 D26 -1.22824 0.00392 0.00000 -0.12409 -0.12541 -1.35365 D27 1.02400 0.00477 0.00000 -0.09546 -0.09589 0.92811 D28 3.12949 0.00409 0.00000 -0.11163 -0.11157 3.01791 D29 2.94874 0.00039 0.00000 -0.13998 -0.14095 2.80779 D30 -1.08220 0.00124 0.00000 -0.11135 -0.11143 -1.19363 D31 1.02329 0.00056 0.00000 -0.12752 -0.12712 0.89617 D32 0.90543 -0.00183 0.00000 -0.16834 -0.17002 0.73541 D33 -3.12551 -0.00099 0.00000 -0.13971 -0.14050 3.01717 D34 -1.02003 -0.00166 0.00000 -0.15587 -0.15618 -1.17621 D35 -0.03669 -0.00133 0.00000 -0.00579 -0.00574 -0.04244 D36 2.14027 -0.00048 0.00000 -0.00857 -0.00913 2.13114 D37 -2.10171 -0.00082 0.00000 -0.00512 -0.00547 -2.10717 D38 -2.26566 0.00006 0.00000 -0.00531 -0.00468 -2.27034 D39 -0.08870 0.00092 0.00000 -0.00809 -0.00807 -0.09677 D40 1.95251 0.00057 0.00000 -0.00464 -0.00440 1.94811 D41 1.97291 -0.00041 0.00000 -0.01175 -0.01125 1.96166 D42 -2.13331 0.00045 0.00000 -0.01453 -0.01464 -2.14795 D43 -0.09210 0.00010 0.00000 -0.01108 -0.01097 -0.10307 D44 -0.54404 -0.00213 0.00000 -0.00602 -0.00674 -0.55078 D45 2.94980 -0.00049 0.00000 0.01093 0.01007 2.95987 D46 1.16853 0.00108 0.00000 0.01420 0.01209 1.18061 D47 -2.72715 -0.00280 0.00000 -0.02070 -0.02030 -2.74746 D48 0.76668 -0.00117 0.00000 -0.00374 -0.00349 0.76319 D49 -1.01459 0.00040 0.00000 -0.00048 -0.00148 -1.01607 D50 1.54050 -0.00194 0.00000 -0.01569 -0.01555 1.52494 D51 -1.24885 -0.00031 0.00000 0.00126 0.00126 -1.24759 D52 -3.03012 0.00126 0.00000 0.00453 0.00327 -3.02685 D53 0.80243 0.00477 0.00000 -0.13112 -0.12883 0.67360 D54 -1.42835 0.00283 0.00000 -0.11553 -0.11490 -1.54325 D55 2.77372 0.00151 0.00000 -0.14026 -0.14186 2.63185 D56 -1.30566 0.00199 0.00000 -0.14695 -0.14301 -1.44867 D57 2.74675 0.00005 0.00000 -0.13136 -0.12908 2.61767 D58 0.66562 -0.00127 0.00000 -0.15608 -0.15604 0.50959 D59 2.90761 0.00297 0.00000 -0.12184 -0.11867 2.78894 D60 0.67683 0.00104 0.00000 -0.10626 -0.10474 0.57209 D61 -1.40429 -0.00029 0.00000 -0.13098 -0.13170 -1.53599 D62 0.28275 -0.00304 0.00000 -0.03791 -0.03934 0.24341 D63 -2.86329 -0.00173 0.00000 -0.02595 -0.02817 -2.89146 D64 -0.21188 0.00177 0.00000 0.05523 0.05735 -0.15452 D65 2.92020 0.00232 0.00000 0.07205 0.07484 2.99504 D66 0.20548 0.00272 0.00000 0.17366 0.17292 0.37840 D67 1.86913 0.00210 0.00000 0.14953 0.14811 2.01724 D68 -1.66106 0.00095 0.00000 0.09746 0.09631 -1.56475 D69 -1.69551 0.00155 0.00000 0.12860 0.12944 -1.56607 D70 -0.03186 0.00093 0.00000 0.10447 0.10463 0.07277 D71 2.72113 -0.00022 0.00000 0.05240 0.05283 2.77396 D72 1.98695 -0.00031 0.00000 0.10681 0.10683 2.09378 D73 -2.63259 -0.00092 0.00000 0.08268 0.08203 -2.55056 D74 0.12041 -0.00207 0.00000 0.03061 0.03022 0.15063 D75 1.67384 0.00238 0.00000 0.00745 0.00200 1.67584 D76 -1.46278 0.00091 0.00000 -0.00594 -0.01044 -1.47322 D77 -0.24857 0.00321 0.00000 0.00356 0.00446 -0.24411 D78 2.89799 0.00175 0.00000 -0.00984 -0.00798 2.89001 D79 -2.88335 0.00122 0.00000 -0.02352 -0.02385 -2.90720 D80 0.26321 -0.00024 0.00000 -0.03692 -0.03629 0.22692 D81 -1.88667 0.00020 0.00000 -0.02615 -0.02104 -1.90771 D82 1.26577 -0.00043 0.00000 -0.04533 -0.04095 1.22482 D83 0.04942 0.00013 0.00000 -0.05398 -0.05436 -0.00495 D84 -3.08133 -0.00050 0.00000 -0.07316 -0.07428 3.12758 D85 2.83932 -0.00060 0.00000 -0.10976 -0.10984 2.72948 D86 -0.29143 -0.00124 0.00000 -0.12894 -0.12975 -0.42118 Item Value Threshold Converged? Maximum Force 0.041099 0.000450 NO RMS Force 0.004081 0.000300 NO Maximum Displacement 0.408007 0.001800 NO RMS Displacement 0.095191 0.001200 NO Predicted change in Energy=-7.748954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117394 -0.843628 -0.654857 2 1 0 2.656816 -1.460010 -1.347272 3 6 0 2.217614 0.540051 -0.738007 4 1 0 2.833419 0.977093 -1.501490 5 6 0 1.042956 -1.374159 0.104932 6 1 0 0.830825 -2.427888 0.092175 7 6 0 0.658519 -0.652590 1.390519 8 6 0 0.805591 0.900436 1.291801 9 6 0 1.358560 1.326127 -0.056439 10 1 0 1.330672 2.377073 -0.275996 11 1 0 -0.323509 -0.933091 1.739927 12 1 0 1.375094 -1.010288 2.121658 13 1 0 -0.117775 1.416861 1.494612 14 1 0 1.507921 1.229517 2.050930 15 8 0 -2.108583 -0.521715 0.228997 16 6 0 -0.414411 -0.749553 -1.310620 17 6 0 -0.628272 0.617215 -1.146634 18 1 0 0.051422 -1.211509 -2.147136 19 1 0 -0.417824 1.388089 -1.848872 20 6 0 -1.496495 -1.469780 -0.589299 21 8 0 -1.845766 -2.606303 -0.639222 22 6 0 -1.713836 0.772082 -0.154529 23 8 0 -2.226337 1.742828 0.309700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072540 0.000000 3 C 1.389793 2.136433 0.000000 4 H 2.131784 2.448355 1.073838 0.000000 5 C 1.418859 2.172743 2.398868 3.363739 0.000000 6 H 2.173292 2.518539 3.379504 4.259584 1.074945 7 C 2.519598 3.484339 2.895478 3.968598 1.523545 8 C 2.924390 3.995428 2.498760 3.452598 2.576583 9 C 2.375240 3.333808 1.349230 2.094088 2.723452 10 H 3.336972 4.198749 2.091595 2.391658 3.781486 11 H 3.420672 4.323283 3.842864 4.911393 2.175999 12 H 2.878857 3.725391 3.360219 4.382191 2.076030 13 H 3.837448 4.904187 3.347749 4.228424 3.326906 14 H 3.462754 4.483446 2.959256 3.800046 3.283631 15 O 4.329401 5.106276 4.558336 5.446503 3.267148 16 C 2.617042 3.152543 2.986388 3.683223 2.125521 17 C 3.148744 3.891904 2.876108 3.498391 2.885307 18 H 2.574971 2.736716 3.121858 3.598104 2.466051 19 H 3.582396 4.220981 2.983072 3.295477 3.685274 20 C 3.668318 4.221920 4.225652 5.056425 2.634371 21 O 4.337500 4.699848 5.140074 5.956426 3.227485 22 C 4.187979 5.050492 3.981279 4.746984 3.503366 23 O 5.146661 6.070330 4.721553 5.428433 4.521705 6 7 8 9 10 6 H 0.000000 7 C 2.206144 0.000000 8 C 3.538005 1.563094 0.000000 9 C 3.793840 2.549326 1.518136 0.000000 10 H 4.844900 3.522488 2.216789 1.073998 0.000000 11 H 2.506390 1.079419 2.199433 3.340711 4.213959 12 H 2.534684 1.084432 2.159597 3.194247 4.150293 13 H 4.201044 2.212712 1.077234 2.143259 2.480939 14 H 4.203783 2.167938 1.085283 2.114863 2.600555 15 O 3.506043 3.003850 3.412401 3.939172 4.526198 16 C 2.516993 2.908046 3.314130 3.004137 3.727137 17 C 3.596702 3.115346 2.842911 2.374570 2.773549 18 H 2.664876 3.632625 4.105530 3.538251 4.244475 19 H 4.459649 3.977000 3.405638 2.524321 2.551326 20 C 2.607450 3.038348 3.802112 4.031423 4.784277 21 O 2.780452 3.769388 4.801641 5.106011 5.920788 22 C 4.095848 3.169373 2.907896 3.123493 3.443803 23 O 5.175754 3.902382 3.296473 3.627559 3.660276 11 12 13 14 15 11 H 0.000000 12 H 1.742679 0.000000 13 H 2.371663 2.917687 0.000000 14 H 2.850918 2.244854 1.728431 0.000000 15 O 2.374580 3.994606 3.053388 4.411957 0.000000 16 C 3.057414 3.879541 3.556778 4.348804 2.300555 17 C 3.290678 4.164610 2.806462 3.893925 2.319665 18 H 3.915016 4.473836 4.494362 5.069888 3.284425 19 H 4.275073 4.973115 3.357044 4.352251 3.289917 20 C 2.662559 3.975732 3.817886 4.825301 1.393947 21 O 3.282872 4.532512 4.870837 5.761740 2.273407 22 C 2.903375 4.230763 2.383866 3.931033 1.405997 23 O 3.581459 4.881920 2.440555 4.152115 2.269038 16 17 18 19 20 16 C 0.000000 17 C 1.393083 0.000000 18 H 1.063092 2.192537 0.000000 19 H 2.204368 1.063801 2.658395 0.000000 20 C 1.486586 2.328085 2.211245 3.304159 0.000000 21 O 2.438663 3.482933 2.796172 4.411058 1.190028 22 C 2.310935 1.478751 3.319827 2.220340 2.293950 23 O 3.481447 2.437566 4.466804 2.838308 3.414925 21 22 23 21 O 0.000000 22 C 3.415525 0.000000 23 O 4.467686 1.191853 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032368 -1.311713 -0.338628 2 1 0 2.371584 -2.189402 -0.853347 3 6 0 2.450326 -0.056300 -0.763801 4 1 0 3.107384 0.019878 -1.609733 5 6 0 0.908102 -1.365680 0.525244 6 1 0 0.453725 -2.307358 0.774825 7 6 0 0.777603 -0.282593 1.588767 8 6 0 1.279968 1.116793 1.106471 9 6 0 1.840267 1.055480 -0.303155 10 1 0 2.047941 1.996176 -0.777955 11 1 0 -0.221437 -0.223704 1.993238 12 1 0 1.430180 -0.614366 2.388806 13 1 0 0.516972 1.874535 1.170480 14 1 0 2.081830 1.440436 1.762300 15 8 0 -1.942320 0.227548 0.420480 16 6 0 -0.439255 -0.770217 -1.007039 17 6 0 -0.316029 0.605304 -1.189900 18 1 0 -0.143285 -1.520036 -1.700103 19 1 0 0.029694 1.108013 -2.061353 20 6 0 -1.617732 -1.009880 -0.133146 21 8 0 -2.226754 -2.005191 0.100553 22 6 0 -1.276734 1.254329 -0.272012 23 8 0 -1.519412 2.402979 -0.066530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224035 0.8818629 0.6717535 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.4648374767 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999410 0.029194 0.007330 0.016536 Ang= 3.94 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.595785504 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025750768 -0.010396262 0.016588004 2 1 -0.000282794 -0.001615974 0.001444343 3 6 0.014588120 -0.009798434 -0.013776661 4 1 0.000967318 -0.001375534 -0.000027523 5 6 0.022193573 0.011789937 -0.018281616 6 1 0.003428621 -0.000085012 -0.001847000 7 6 0.002420092 0.000960519 0.000574544 8 6 0.002472039 0.000394075 -0.000817635 9 6 -0.020585687 0.012710468 0.013935926 10 1 -0.001097860 0.000162691 0.001569780 11 1 0.000826332 0.000093863 -0.002214201 12 1 -0.001791865 0.000164428 0.001885148 13 1 -0.000251098 -0.000860548 0.001452059 14 1 0.001337183 -0.000271552 -0.000854678 15 8 -0.003618264 -0.000332906 -0.003680468 16 6 -0.000611757 0.007029902 0.005870543 17 6 0.007803321 -0.011312199 0.001259559 18 1 -0.003985574 0.000060576 -0.002540611 19 1 0.000285737 -0.000535242 0.000373991 20 6 -0.002638100 0.005484003 -0.001090346 21 8 0.001632558 -0.001884167 0.003231659 22 6 0.002575482 -0.000999608 -0.004188408 23 8 0.000083389 0.000616976 0.001133587 ------------------------------------------------------------------- Cartesian Forces: Max 0.025750768 RMS 0.007376733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028926749 RMS 0.003285939 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07085 -0.00421 0.00296 0.00826 0.01014 Eigenvalues --- 0.01274 0.01767 0.02034 0.02339 0.02666 Eigenvalues --- 0.02753 0.02996 0.03532 0.03614 0.04180 Eigenvalues --- 0.04235 0.04416 0.04524 0.04693 0.04863 Eigenvalues --- 0.05156 0.05406 0.05709 0.05975 0.07153 Eigenvalues --- 0.07447 0.07924 0.08166 0.09240 0.09277 Eigenvalues --- 0.11192 0.12127 0.12277 0.12893 0.14099 Eigenvalues --- 0.16403 0.17775 0.20533 0.20952 0.22808 Eigenvalues --- 0.24082 0.24484 0.24902 0.25578 0.27968 Eigenvalues --- 0.31722 0.32767 0.36899 0.37341 0.37536 Eigenvalues --- 0.37818 0.37997 0.38156 0.38254 0.38424 Eigenvalues --- 0.38474 0.38534 0.40238 0.40412 0.44781 Eigenvalues --- 0.63757 1.03340 1.04623 Eigenvectors required to have negative eigenvalues: R8 R16 D14 D6 D11 1 0.60797 0.56022 -0.13543 0.13356 -0.12683 D71 D44 D73 D79 D9 1 0.12199 0.11864 -0.11692 -0.11366 0.10789 RFO step: Lambda0=8.564981194D-05 Lambda=-8.55590046D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11878623 RMS(Int)= 0.00509125 Iteration 2 RMS(Cart)= 0.00648652 RMS(Int)= 0.00194554 Iteration 3 RMS(Cart)= 0.00001504 RMS(Int)= 0.00194552 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00194552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02681 -0.00015 0.00000 0.00048 0.00048 2.02728 R2 2.62633 0.00053 0.00000 0.00704 0.00693 2.63326 R3 2.68125 -0.02893 0.00000 -0.05733 -0.05696 2.62430 R4 2.02926 0.00001 0.00000 -0.00108 -0.00108 2.02818 R5 2.54968 0.01916 0.00000 0.02723 0.02675 2.57643 R6 2.03135 -0.00057 0.00000 -0.00083 -0.00083 2.03052 R7 2.87908 0.00202 0.00000 -0.00380 -0.00361 2.87548 R8 4.01665 0.00151 0.00000 0.10751 0.10688 4.12353 R9 2.95382 -0.00154 0.00000 -0.00715 -0.00577 2.94805 R10 2.03981 -0.00149 0.00000 -0.00083 -0.00083 2.03897 R11 2.04928 0.00003 0.00000 0.00029 0.00029 2.04957 R12 2.86886 -0.00413 0.00000 -0.00176 -0.00088 2.86798 R13 2.03568 0.00008 0.00000 0.00100 0.00100 2.03668 R14 2.05089 0.00019 0.00000 -0.00032 -0.00032 2.05057 R15 2.02956 -0.00013 0.00000 0.00004 0.00004 2.02960 R16 4.48729 -0.00324 0.00000 -0.09076 -0.09099 4.39629 R17 2.63418 -0.00293 0.00000 -0.00187 -0.00113 2.63305 R18 2.65695 -0.00201 0.00000 -0.00942 -0.00919 2.64776 R19 2.63255 -0.00792 0.00000 -0.01562 -0.01734 2.61521 R20 2.00895 0.00023 0.00000 0.00045 0.00045 2.00940 R21 2.80924 0.00107 0.00000 -0.00339 -0.00314 2.80610 R22 2.01029 -0.00058 0.00000 -0.00097 -0.00097 2.00932 R23 2.79444 -0.00277 0.00000 0.00041 -0.00020 2.79424 R24 2.24883 0.00118 0.00000 0.00111 0.00111 2.24993 R25 2.25228 0.00091 0.00000 -0.00046 -0.00046 2.25181 A1 2.09125 -0.00099 0.00000 -0.00189 -0.00241 2.08884 A2 2.10793 -0.00461 0.00000 -0.00651 -0.00653 2.10140 A3 2.04757 0.00589 0.00000 0.01640 0.01613 2.06370 A4 2.08184 0.00113 0.00000 0.00165 0.00178 2.08362 A5 2.09892 -0.00573 0.00000 -0.01220 -0.01306 2.08585 A6 2.07963 0.00444 0.00000 0.00888 0.00929 2.08893 A7 2.10554 -0.00310 0.00000 -0.00683 -0.00755 2.09799 A8 2.05538 0.00217 0.00000 0.01340 0.01425 2.06964 A9 1.62353 0.00117 0.00000 0.01384 0.01252 1.63604 A10 2.00919 0.00032 0.00000 0.00686 0.00679 2.01598 A11 1.71616 0.00038 0.00000 -0.00705 -0.00381 1.71235 A12 1.82324 -0.00057 0.00000 -0.03520 -0.03799 1.78526 A13 1.97526 0.00233 0.00000 -0.00394 -0.00523 1.97003 A14 1.96019 -0.00095 0.00000 -0.00541 -0.00494 1.95526 A15 1.81930 -0.00027 0.00000 0.01149 0.01189 1.83119 A16 1.94361 -0.00121 0.00000 0.00445 0.00378 1.94738 A17 1.88402 0.00001 0.00000 0.00093 0.00242 1.88645 A18 1.87256 0.00008 0.00000 -0.00711 -0.00731 1.86525 A19 1.94868 -0.00283 0.00000 0.00741 0.00722 1.95591 A20 1.96467 0.00034 0.00000 -0.00576 -0.00707 1.95761 A21 1.89440 0.00065 0.00000 -0.00050 0.00090 1.89529 A22 1.92302 0.00106 0.00000 0.01097 0.01117 1.93419 A23 1.87597 0.00117 0.00000 -0.01187 -0.01186 1.86411 A24 1.85214 -0.00021 0.00000 -0.00137 -0.00140 1.85075 A25 2.11433 -0.00233 0.00000 -0.01261 -0.01196 2.10237 A26 2.07530 0.00237 0.00000 0.01252 0.01163 2.08693 A27 1.69802 -0.00486 0.00000 -0.03058 -0.03160 1.66641 A28 2.03362 0.00007 0.00000 -0.00543 -0.00500 2.02863 A29 1.59005 0.00408 0.00000 0.06969 0.06724 1.65729 A30 1.74828 0.00046 0.00000 -0.02403 -0.02099 1.72729 A31 1.92031 -0.00241 0.00000 -0.00077 -0.00043 1.91988 A32 1.89144 -0.00028 0.00000 0.01557 0.00643 1.89787 A33 1.66685 -0.00103 0.00000 -0.04407 -0.04165 1.62520 A34 1.60437 0.00274 0.00000 0.03741 0.04283 1.64720 A35 2.19719 0.00032 0.00000 0.00088 0.00315 2.20034 A36 1.88228 -0.00064 0.00000 0.00132 -0.00038 1.88190 A37 2.08315 -0.00024 0.00000 -0.00260 -0.00254 2.08062 A38 1.79107 0.00259 0.00000 0.05016 0.04248 1.83356 A39 1.49192 -0.00008 0.00000 0.02734 0.03085 1.52277 A40 1.84933 -0.00165 0.00000 -0.09383 -0.09130 1.75804 A41 2.21790 -0.00013 0.00000 0.00101 0.00045 2.21835 A42 1.86965 0.00097 0.00000 0.00736 0.00880 1.87844 A43 2.10856 -0.00133 0.00000 -0.00534 -0.00588 2.10267 A44 1.84934 0.00102 0.00000 0.00771 0.00708 1.85641 A45 2.14754 -0.00127 0.00000 -0.00694 -0.00664 2.14091 A46 2.28628 0.00025 0.00000 -0.00072 -0.00042 2.28586 A47 1.86789 0.00137 0.00000 -0.00114 -0.00287 1.86502 A48 2.12059 -0.00093 0.00000 0.00404 0.00489 2.12548 A49 2.29467 -0.00044 0.00000 -0.00290 -0.00201 2.29265 D1 0.00511 0.00023 0.00000 -0.00252 -0.00267 0.00244 D2 2.91708 0.00003 0.00000 -0.00956 -0.01104 2.90604 D3 -2.85209 -0.00011 0.00000 -0.03197 -0.03075 -2.88285 D4 0.05987 -0.00031 0.00000 -0.03901 -0.03912 0.02075 D5 0.13494 -0.00016 0.00000 -0.03350 -0.03348 0.10146 D6 2.75967 -0.00129 0.00000 -0.00291 -0.00183 2.75783 D7 -1.63705 -0.00078 0.00000 -0.03253 -0.03530 -1.67236 D8 2.98929 0.00083 0.00000 -0.00291 -0.00445 2.98483 D9 -0.66918 -0.00030 0.00000 0.02768 0.02720 -0.64198 D10 1.21729 0.00020 0.00000 -0.00194 -0.00627 1.21102 D11 0.57802 0.00117 0.00000 0.01680 0.01703 0.59505 D12 -2.94120 0.00153 0.00000 -0.00097 0.00028 -2.94092 D13 -1.09291 -0.00021 0.00000 -0.04433 -0.04056 -1.13347 D14 -2.79291 0.00054 0.00000 0.00883 0.00765 -2.78526 D15 -0.02895 0.00091 0.00000 -0.00894 -0.00910 -0.03805 D16 1.81934 -0.00083 0.00000 -0.05230 -0.04995 1.76940 D17 0.62457 0.00230 0.00000 -0.00293 -0.00253 0.62204 D18 2.84378 0.00178 0.00000 -0.00470 -0.00586 2.83792 D19 -1.41795 0.00127 0.00000 -0.00907 -0.01004 -1.42799 D20 -3.00584 0.00019 0.00000 0.02183 0.02333 -2.98252 D21 -0.78664 -0.00033 0.00000 0.02006 0.02000 -0.76664 D22 1.23483 -0.00084 0.00000 0.01569 0.01581 1.25064 D23 -1.14485 0.00044 0.00000 -0.00360 0.00019 -1.14466 D24 1.07436 -0.00007 0.00000 -0.00537 -0.00314 1.07122 D25 3.09582 -0.00058 0.00000 -0.00974 -0.00732 3.08850 D26 -1.35365 -0.00143 0.00000 0.18105 0.18004 -1.17362 D27 0.92811 -0.00172 0.00000 0.16550 0.16504 1.09315 D28 3.01791 -0.00171 0.00000 0.16362 0.16312 -3.10216 D29 2.80779 0.00144 0.00000 0.18627 0.18579 2.99358 D30 -1.19363 0.00115 0.00000 0.17073 0.17080 -1.02284 D31 0.89617 0.00116 0.00000 0.16885 0.16887 1.06504 D32 0.73541 0.00112 0.00000 0.19237 0.19103 0.92645 D33 3.01717 0.00083 0.00000 0.17682 0.17604 -3.08997 D34 -1.17621 0.00084 0.00000 0.17494 0.17411 -1.00209 D35 -0.04244 0.00101 0.00000 -0.00662 -0.00668 -0.04912 D36 2.13114 0.00049 0.00000 0.00928 0.00835 2.13949 D37 -2.10717 0.00085 0.00000 0.00387 0.00305 -2.10412 D38 -2.27034 0.00141 0.00000 0.00025 0.00117 -2.26917 D39 -0.09677 0.00089 0.00000 0.01615 0.01620 -0.08056 D40 1.94811 0.00125 0.00000 0.01075 0.01091 1.95902 D41 1.96166 0.00199 0.00000 0.00580 0.00644 1.96810 D42 -2.14795 0.00147 0.00000 0.02170 0.02147 -2.12648 D43 -0.10307 0.00183 0.00000 0.01629 0.01617 -0.08690 D44 -0.55078 0.00137 0.00000 0.00939 0.00869 -0.54209 D45 2.95987 0.00053 0.00000 0.02299 0.02138 2.98126 D46 1.18061 -0.00209 0.00000 0.01487 0.01097 1.19158 D47 -2.74746 0.00222 0.00000 0.00314 0.00396 -2.74350 D48 0.76319 0.00137 0.00000 0.01674 0.01666 0.77985 D49 -1.01607 -0.00125 0.00000 0.00862 0.00625 -1.00982 D50 1.52494 0.00126 0.00000 0.00563 0.00647 1.53142 D51 -1.24759 0.00041 0.00000 0.01923 0.01917 -1.22842 D52 -3.02685 -0.00221 0.00000 0.01111 0.00876 -3.01809 D53 0.67360 -0.00083 0.00000 0.17485 0.17632 0.84992 D54 -1.54325 -0.00087 0.00000 0.16427 0.16318 -1.38007 D55 2.63185 0.00067 0.00000 0.16938 0.16800 2.79985 D56 -1.44867 0.00136 0.00000 0.17944 0.18159 -1.26708 D57 2.61767 0.00132 0.00000 0.16886 0.16845 2.78612 D58 0.50959 0.00286 0.00000 0.17397 0.17326 0.68285 D59 2.78894 0.00037 0.00000 0.17298 0.17518 2.96412 D60 0.57209 0.00034 0.00000 0.16240 0.16204 0.73414 D61 -1.53599 0.00188 0.00000 0.16751 0.16686 -1.36913 D62 0.24341 -0.00129 0.00000 -0.03374 -0.03566 0.20775 D63 -2.89146 -0.00156 0.00000 -0.04004 -0.04274 -2.93420 D64 -0.15452 0.00066 0.00000 -0.00700 -0.00502 -0.15954 D65 2.99504 0.00005 0.00000 -0.00793 -0.00515 2.98989 D66 0.37840 -0.00392 0.00000 -0.19705 -0.19977 0.17863 D67 2.01724 -0.00205 0.00000 -0.12293 -0.12623 1.89102 D68 -1.56475 -0.00352 0.00000 -0.11683 -0.11927 -1.68401 D69 -1.56607 -0.00244 0.00000 -0.15046 -0.14988 -1.71595 D70 0.07277 -0.00057 0.00000 -0.07634 -0.07634 -0.00357 D71 2.77396 -0.00204 0.00000 -0.07024 -0.06938 2.70459 D72 2.09378 -0.00121 0.00000 -0.14890 -0.14937 1.94442 D73 -2.55056 0.00066 0.00000 -0.07478 -0.07583 -2.62639 D74 0.15063 -0.00081 0.00000 -0.06868 -0.06887 0.08177 D75 1.67584 0.00150 0.00000 0.09471 0.08854 1.76438 D76 -1.47322 0.00179 0.00000 0.10168 0.09640 -1.37682 D77 -0.24411 0.00092 0.00000 0.06469 0.06613 -0.17799 D78 2.89001 0.00121 0.00000 0.07167 0.07399 2.96400 D79 -2.90720 0.00185 0.00000 0.06503 0.06467 -2.84253 D80 0.22692 0.00214 0.00000 0.07200 0.07253 0.29946 D81 -1.90771 -0.00257 0.00000 0.02884 0.03509 -1.87262 D82 1.22482 -0.00187 0.00000 0.02994 0.03528 1.26010 D83 -0.00495 0.00004 0.00000 0.04837 0.04748 0.04253 D84 3.12758 0.00073 0.00000 0.04947 0.04767 -3.10794 D85 2.72948 -0.00101 0.00000 0.05565 0.05547 2.78495 D86 -0.42118 -0.00031 0.00000 0.05675 0.05566 -0.36552 Item Value Threshold Converged? Maximum Force 0.028927 0.000450 NO RMS Force 0.003286 0.000300 NO Maximum Displacement 0.534622 0.001800 NO RMS Displacement 0.118917 0.001200 NO Predicted change in Energy=-6.539698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138141 -0.795376 -0.678126 2 1 0 2.702599 -1.365449 -1.390366 3 6 0 2.179834 0.596829 -0.720072 4 1 0 2.776136 1.083502 -1.468055 5 6 0 1.139068 -1.400538 0.072989 6 1 0 0.986668 -2.462552 0.014117 7 6 0 0.717030 -0.749585 1.382004 8 6 0 0.751089 0.808960 1.322849 9 6 0 1.265002 1.317764 -0.011442 10 1 0 1.173954 2.373959 -0.183713 11 1 0 -0.239418 -1.112849 1.724697 12 1 0 1.455423 -1.075235 2.106607 13 1 0 -0.206123 1.245704 1.556454 14 1 0 1.438151 1.169047 2.081637 15 8 0 -2.121253 -0.322499 0.235635 16 6 0 -0.453252 -0.785226 -1.286193 17 6 0 -0.580406 0.591587 -1.227730 18 1 0 -0.054467 -1.343179 -2.098796 19 1 0 -0.299862 1.293954 -1.975097 20 6 0 -1.538987 -1.377290 -0.464223 21 8 0 -1.911026 -2.503125 -0.356312 22 6 0 -1.673145 0.900520 -0.280694 23 8 0 -2.151161 1.937937 0.058710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072792 0.000000 3 C 1.393461 2.138484 0.000000 4 H 2.135699 2.451286 1.073268 0.000000 5 C 1.388719 2.141791 2.387806 3.350412 0.000000 6 H 2.141160 2.473990 3.364891 4.239520 1.074507 7 C 2.503155 3.465229 2.893328 3.965219 1.521636 8 C 2.915769 3.987228 2.501967 3.459095 2.567988 9 C 2.381638 3.341818 1.363386 2.111901 2.722528 10 H 3.349446 4.216152 2.111319 2.425243 3.783377 11 H 3.395163 4.292189 3.840921 4.910314 2.170513 12 H 2.880826 3.724043 3.363136 4.379799 2.083628 13 H 3.828175 4.895154 3.361012 4.250628 3.318554 14 H 3.459080 4.480771 2.954167 3.794448 3.275193 15 O 4.381895 5.196265 4.500877 5.372506 3.437778 16 C 2.661797 3.210436 3.027162 3.735527 2.182079 17 C 3.101004 3.825514 2.806541 3.400899 2.935477 18 H 2.669442 2.846714 3.264447 3.781393 2.478804 19 H 3.462844 4.053283 2.865304 3.124603 3.677698 20 C 3.729027 4.341535 4.218084 5.067885 2.731504 21 O 4.406327 4.863035 5.145597 6.005777 3.271555 22 C 4.190455 5.051052 3.889824 4.608623 3.650823 23 O 5.139265 6.047410 4.600282 5.228702 4.687348 6 7 8 9 10 6 H 0.000000 7 C 2.208637 0.000000 8 C 3.531440 1.560039 0.000000 9 C 3.790636 2.552626 1.517670 0.000000 10 H 4.844177 3.523744 2.213090 1.074018 0.000000 11 H 2.500214 1.078977 2.199076 3.344449 4.218705 12 H 2.553996 1.084583 2.158832 3.201381 4.149907 13 H 4.189596 2.205407 1.077762 2.151209 2.491135 14 H 4.203212 2.165791 1.085116 2.105487 2.579423 15 O 3.779957 3.090699 3.273008 3.770708 4.278449 16 C 2.564683 2.913778 3.286178 2.999992 3.720713 17 C 3.650434 3.208239 2.885409 2.326418 2.710093 18 H 2.607942 3.614351 4.121684 3.630244 4.358174 19 H 4.441111 4.059588 3.495164 2.511037 2.558828 20 C 2.790257 2.981976 3.635624 3.915442 4.637952 21 O 2.921557 3.606013 4.569064 4.980491 5.773460 22 C 4.297881 3.346693 2.908031 2.979815 3.207242 23 O 5.404838 4.147337 3.360907 3.472709 3.362332 11 12 13 14 15 11 H 0.000000 12 H 1.737744 0.000000 13 H 2.364780 2.906916 0.000000 14 H 2.854592 2.244488 1.727811 0.000000 15 O 2.526512 4.106064 2.805627 4.278059 0.000000 16 C 3.036201 3.903618 3.502340 4.328841 2.304844 17 C 3.426106 4.247435 2.884378 3.919176 2.313266 18 H 3.834887 4.476269 4.481759 5.100511 3.280695 19 H 4.414162 5.035315 3.533125 4.415131 3.289031 20 C 2.559332 3.958143 3.569279 4.672107 1.393349 21 O 3.009608 4.408834 4.540824 5.535832 2.269301 22 C 3.182896 4.403494 2.376219 3.915722 1.401133 23 O 3.967061 5.126455 2.550607 4.191252 2.267547 16 17 18 19 20 16 C 0.000000 17 C 1.383907 0.000000 18 H 1.063328 2.186021 0.000000 19 H 2.195702 1.063288 2.651413 0.000000 20 C 1.484923 2.319115 2.208346 3.309640 0.000000 21 O 2.437409 3.479534 2.797952 4.431041 1.190614 22 C 2.311040 1.478647 3.310559 2.216235 2.289127 23 O 3.479551 2.436157 4.451593 2.824605 3.411591 21 22 23 21 O 0.000000 22 C 3.412786 0.000000 23 O 4.466872 1.191608 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.173850 -1.030913 -0.537908 2 1 0 2.625927 -1.749091 -1.194209 3 6 0 2.399943 0.328823 -0.742193 4 1 0 3.023663 0.642285 -1.557436 5 6 0 1.135615 -1.405047 0.305082 6 1 0 0.839875 -2.435755 0.373955 7 6 0 0.860823 -0.560547 1.540673 8 6 0 1.100918 0.962034 1.300212 9 6 0 1.621042 1.243432 -0.097504 10 1 0 1.665120 2.276305 -0.388615 11 1 0 -0.120199 -0.747926 1.948934 12 1 0 1.579116 -0.902357 2.277926 13 1 0 0.221717 1.549964 1.507373 14 1 0 1.861760 1.305989 1.993242 15 8 0 -1.940871 0.124014 0.429679 16 6 0 -0.416343 -0.730885 -1.072742 17 6 0 -0.355202 0.648176 -1.170981 18 1 0 -0.130946 -1.425431 -1.825616 19 1 0 -0.015165 1.217567 -2.002095 20 6 0 -1.535603 -1.072286 -0.158577 21 8 0 -2.050243 -2.116937 0.089235 22 6 0 -1.355302 1.208383 -0.236975 23 8 0 -1.675049 2.333100 -0.007411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2089819 0.8883247 0.6790020 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.7661907014 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997848 -0.051179 -0.002177 -0.040937 Ang= -7.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601704395 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009175358 -0.004068990 0.006926781 2 1 -0.000086355 -0.000590654 0.000403618 3 6 0.004813486 -0.002282389 -0.004891189 4 1 0.000297880 -0.000465575 -0.000171265 5 6 0.007778174 0.004444325 -0.007438713 6 1 0.000879147 0.000100065 -0.001032427 7 6 0.001615057 0.000381715 -0.000176009 8 6 0.000625927 -0.000043245 -0.000465226 9 6 -0.008792143 0.003342644 0.004075470 10 1 -0.000088754 -0.000009909 0.000784073 11 1 -0.000521058 0.000675631 -0.001167015 12 1 -0.001206331 -0.000354286 0.001041616 13 1 -0.000161978 0.000126479 0.000754271 14 1 0.000704878 -0.000267579 -0.000480692 15 8 -0.001771473 -0.000125884 -0.002128563 16 6 -0.000325984 0.004328562 0.001439034 17 6 0.005630646 -0.005924271 0.002973476 18 1 -0.001704143 0.000055221 -0.001145199 19 1 -0.000637905 -0.000636511 -0.000350708 20 6 -0.000778367 0.001839907 0.000110871 21 8 0.001588187 -0.000703384 0.001883097 22 6 0.000706538 0.000125705 -0.001799712 23 8 0.000609931 0.000052422 0.000854410 ------------------------------------------------------------------- Cartesian Forces: Max 0.009175358 RMS 0.002897788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010798535 RMS 0.001257045 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07271 -0.00321 0.00366 0.00510 0.00912 Eigenvalues --- 0.01315 0.01767 0.02037 0.02340 0.02651 Eigenvalues --- 0.02757 0.02979 0.03526 0.03612 0.04197 Eigenvalues --- 0.04215 0.04411 0.04519 0.04693 0.04866 Eigenvalues --- 0.05147 0.05430 0.05708 0.05986 0.07139 Eigenvalues --- 0.07486 0.07954 0.08166 0.09208 0.09297 Eigenvalues --- 0.11198 0.12162 0.12348 0.12930 0.14071 Eigenvalues --- 0.16491 0.17798 0.20691 0.21009 0.22872 Eigenvalues --- 0.24111 0.24498 0.24921 0.25611 0.28238 Eigenvalues --- 0.31897 0.32837 0.36902 0.37360 0.37562 Eigenvalues --- 0.37936 0.38123 0.38179 0.38341 0.38428 Eigenvalues --- 0.38474 0.39980 0.40239 0.41442 0.44909 Eigenvalues --- 0.63894 1.03342 1.04625 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D71 1 0.59780 0.56756 0.13227 -0.13112 0.12393 D79 D11 D73 D80 D86 1 -0.12073 -0.12028 -0.11854 -0.11522 0.11469 RFO step: Lambda0=7.820885581D-05 Lambda=-5.42858996D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05432332 RMS(Int)= 0.00580777 Iteration 2 RMS(Cart)= 0.00576299 RMS(Int)= 0.00131686 Iteration 3 RMS(Cart)= 0.00006851 RMS(Int)= 0.00131527 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00131527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02728 0.00000 0.00000 0.00193 0.00193 2.02921 R2 2.63326 0.00031 0.00000 0.01608 0.01738 2.65064 R3 2.62430 -0.01080 0.00000 -0.07250 -0.07173 2.55256 R4 2.02818 0.00007 0.00000 -0.00059 -0.00059 2.02760 R5 2.57643 0.00597 0.00000 0.04222 0.04275 2.61917 R6 2.03052 -0.00017 0.00000 -0.00273 -0.00273 2.02779 R7 2.87548 0.00077 0.00000 0.00392 0.00352 2.87900 R8 4.12353 -0.00104 0.00000 0.17155 0.17129 4.29483 R9 2.94805 -0.00071 0.00000 -0.00211 -0.00320 2.94485 R10 2.03897 -0.00014 0.00000 -0.00049 -0.00049 2.03848 R11 2.04957 -0.00002 0.00000 -0.00007 -0.00007 2.04950 R12 2.86798 -0.00177 0.00000 -0.01230 -0.01274 2.85524 R13 2.03668 0.00036 0.00000 0.00137 0.00137 2.03805 R14 2.05057 0.00002 0.00000 0.00036 0.00036 2.05093 R15 2.02960 -0.00013 0.00000 -0.00089 -0.00089 2.02871 R16 4.39629 -0.00251 0.00000 -0.03759 -0.03747 4.35883 R17 2.63305 -0.00105 0.00000 0.00332 0.00266 2.63570 R18 2.64776 -0.00065 0.00000 -0.01258 -0.01216 2.63560 R19 2.61521 -0.00488 0.00000 -0.05011 -0.05021 2.56500 R20 2.00940 0.00021 0.00000 -0.00090 -0.00090 2.00849 R21 2.80610 0.00023 0.00000 -0.00637 -0.00723 2.79887 R22 2.00932 -0.00034 0.00000 0.00116 0.00116 2.01048 R23 2.79424 -0.00112 0.00000 0.00782 0.00878 2.80302 R24 2.24993 0.00034 0.00000 0.00127 0.00127 2.25121 R25 2.25181 0.00004 0.00000 0.00036 0.00036 2.25217 A1 2.08884 -0.00043 0.00000 -0.01381 -0.01354 2.07530 A2 2.10140 -0.00169 0.00000 -0.01588 -0.01578 2.08562 A3 2.06370 0.00215 0.00000 0.02269 0.02193 2.08563 A4 2.08362 0.00041 0.00000 -0.00310 -0.00276 2.08086 A5 2.08585 -0.00210 0.00000 -0.00703 -0.00792 2.07793 A6 2.08893 0.00163 0.00000 0.01287 0.01335 2.10228 A7 2.09799 -0.00096 0.00000 0.00485 0.00471 2.10270 A8 2.06964 0.00074 0.00000 0.01321 0.01161 2.08125 A9 1.63604 0.00079 0.00000 -0.01871 -0.01927 1.61677 A10 2.01598 0.00023 0.00000 0.01604 0.01476 2.03074 A11 1.71235 0.00002 0.00000 -0.00465 -0.00430 1.70805 A12 1.78526 -0.00091 0.00000 -0.05009 -0.04929 1.73596 A13 1.97003 0.00085 0.00000 0.01290 0.01170 1.98173 A14 1.95526 -0.00017 0.00000 -0.01136 -0.01081 1.94444 A15 1.83119 -0.00002 0.00000 0.01610 0.01615 1.84734 A16 1.94738 -0.00081 0.00000 -0.01070 -0.01042 1.93696 A17 1.88645 0.00012 0.00000 0.00416 0.00429 1.89073 A18 1.86525 0.00005 0.00000 -0.01006 -0.01016 1.85509 A19 1.95591 -0.00113 0.00000 0.00626 0.00512 1.96103 A20 1.95761 0.00033 0.00000 -0.00411 -0.00362 1.95398 A21 1.89529 0.00020 0.00000 -0.00215 -0.00199 1.89330 A22 1.93419 0.00023 0.00000 0.00390 0.00418 1.93837 A23 1.86411 0.00053 0.00000 -0.00832 -0.00788 1.85623 A24 1.85075 -0.00009 0.00000 0.00384 0.00368 1.85442 A25 2.10237 -0.00053 0.00000 -0.01432 -0.01478 2.08759 A26 2.08693 0.00064 0.00000 0.00650 0.00733 2.09426 A27 1.66641 -0.00148 0.00000 -0.02095 -0.02137 1.64505 A28 2.02863 -0.00006 0.00000 0.00036 -0.00027 2.02835 A29 1.65729 0.00072 0.00000 0.02312 0.02366 1.68096 A30 1.72729 0.00066 0.00000 0.01786 0.01778 1.74507 A31 1.91988 -0.00093 0.00000 0.01098 0.00164 1.92152 A32 1.89787 -0.00018 0.00000 -0.02110 -0.02125 1.87662 A33 1.62520 0.00005 0.00000 -0.01480 -0.01494 1.61026 A34 1.64720 -0.00012 0.00000 -0.04297 -0.04138 1.60582 A35 2.20034 -0.00006 0.00000 0.01627 0.01642 2.21676 A36 1.88190 0.00019 0.00000 0.01950 0.01569 1.89759 A37 2.08062 -0.00001 0.00000 0.00307 0.00328 2.08390 A38 1.83356 0.00134 0.00000 0.03144 0.03107 1.86463 A39 1.52277 0.00039 0.00000 0.02740 0.02753 1.55030 A40 1.75804 -0.00136 0.00000 0.01319 0.01424 1.77227 A41 2.21835 -0.00049 0.00000 -0.00794 -0.00892 2.20944 A42 1.87844 0.00073 0.00000 0.00574 0.00298 1.88142 A43 2.10267 -0.00051 0.00000 -0.03083 -0.03050 2.07217 A44 1.85641 0.00007 0.00000 0.00934 0.00158 1.85799 A45 2.14091 0.00006 0.00000 -0.00809 -0.00461 2.13630 A46 2.28586 -0.00012 0.00000 -0.00127 0.00216 2.28802 A47 1.86502 0.00015 0.00000 0.00536 0.00059 1.86561 A48 2.12548 -0.00019 0.00000 0.00198 0.00431 2.12979 A49 2.29265 0.00005 0.00000 -0.00746 -0.00513 2.28752 D1 0.00244 0.00006 0.00000 0.01090 0.01115 0.01359 D2 2.90604 -0.00002 0.00000 0.02564 0.02587 2.93191 D3 -2.88285 0.00021 0.00000 0.04323 0.04359 -2.83926 D4 0.02075 0.00013 0.00000 0.05797 0.05830 0.07905 D5 0.10146 -0.00015 0.00000 -0.03801 -0.03784 0.06362 D6 2.75783 -0.00005 0.00000 0.04405 0.04422 2.80205 D7 -1.67236 -0.00048 0.00000 -0.02209 -0.02191 -1.69426 D8 2.98483 -0.00010 0.00000 -0.07022 -0.07008 2.91476 D9 -0.64198 0.00000 0.00000 0.01184 0.01198 -0.63000 D10 1.21102 -0.00043 0.00000 -0.05429 -0.05415 1.15687 D11 0.59505 0.00020 0.00000 -0.04621 -0.04586 0.54919 D12 -2.94092 0.00035 0.00000 -0.06765 -0.06754 -3.00846 D13 -1.13347 0.00037 0.00000 -0.05787 -0.05802 -1.19149 D14 -2.78526 -0.00005 0.00000 -0.03364 -0.03322 -2.81848 D15 -0.03805 0.00010 0.00000 -0.05508 -0.05490 -0.09295 D16 1.76940 0.00012 0.00000 -0.04530 -0.04538 1.72401 D17 0.62204 0.00056 0.00000 -0.09121 -0.09153 0.53051 D18 2.83792 0.00001 0.00000 -0.10462 -0.10514 2.73278 D19 -1.42799 -0.00001 0.00000 -0.11281 -0.11328 -1.54127 D20 -2.98252 0.00032 0.00000 -0.01594 -0.01549 -2.99801 D21 -0.76664 -0.00023 0.00000 -0.02934 -0.02910 -0.79574 D22 1.25064 -0.00026 0.00000 -0.03753 -0.03724 1.21340 D23 -1.14466 -0.00008 0.00000 -0.04341 -0.04290 -1.18755 D24 1.07122 -0.00062 0.00000 -0.05681 -0.05651 1.01471 D25 3.08850 -0.00065 0.00000 -0.06500 -0.06465 3.02385 D26 -1.17362 -0.00026 0.00000 -0.01334 -0.01380 -1.18741 D27 1.09315 -0.00037 0.00000 -0.00992 -0.00977 1.08338 D28 -3.10216 -0.00038 0.00000 -0.01314 -0.01138 -3.11354 D29 2.99358 0.00056 0.00000 -0.01368 -0.01415 2.97943 D30 -1.02284 0.00045 0.00000 -0.01026 -0.01012 -1.03296 D31 1.06504 0.00044 0.00000 -0.01348 -0.01173 1.05331 D32 0.92645 0.00056 0.00000 -0.01517 -0.01541 0.91103 D33 -3.08997 0.00045 0.00000 -0.01174 -0.01139 -3.10136 D34 -1.00209 0.00044 0.00000 -0.01497 -0.01299 -1.01509 D35 -0.04912 0.00050 0.00000 0.10380 0.10393 0.05481 D36 2.13949 0.00018 0.00000 0.11071 0.11071 2.25019 D37 -2.10412 0.00038 0.00000 0.11169 0.11186 -1.99226 D38 -2.26917 0.00071 0.00000 0.11756 0.11776 -2.15141 D39 -0.08056 0.00039 0.00000 0.12448 0.12453 0.04397 D40 1.95902 0.00059 0.00000 0.12545 0.12569 2.08471 D41 1.96810 0.00103 0.00000 0.13337 0.13339 2.10148 D42 -2.12648 0.00071 0.00000 0.14028 0.14016 -1.98632 D43 -0.08690 0.00092 0.00000 0.14125 0.14132 0.05442 D44 -0.54209 0.00044 0.00000 -0.03596 -0.03553 -0.57762 D45 2.98126 0.00015 0.00000 -0.01668 -0.01647 2.96479 D46 1.19158 -0.00096 0.00000 -0.04910 -0.04915 1.14243 D47 -2.74350 0.00069 0.00000 -0.03836 -0.03797 -2.78147 D48 0.77985 0.00040 0.00000 -0.01908 -0.01891 0.76095 D49 -1.00982 -0.00071 0.00000 -0.05150 -0.05159 -1.06141 D50 1.53142 0.00038 0.00000 -0.04025 -0.04002 1.49139 D51 -1.22842 0.00009 0.00000 -0.02097 -0.02096 -1.24938 D52 -3.01809 -0.00102 0.00000 -0.05339 -0.05364 -3.07174 D53 0.84992 -0.00044 0.00000 -0.02308 -0.02320 0.82672 D54 -1.38007 -0.00025 0.00000 -0.02771 -0.02858 -1.40865 D55 2.79985 0.00028 0.00000 -0.00228 -0.00416 2.79569 D56 -1.26708 0.00022 0.00000 -0.00898 -0.00835 -1.27544 D57 2.78612 0.00041 0.00000 -0.01362 -0.01374 2.77238 D58 0.68285 0.00093 0.00000 0.01182 0.01068 0.69353 D59 2.96412 0.00001 0.00000 -0.01774 -0.01732 2.94680 D60 0.73414 0.00020 0.00000 -0.02237 -0.02271 0.71143 D61 -1.36913 0.00072 0.00000 0.00306 0.00172 -1.36742 D62 0.20775 -0.00096 0.00000 -0.23179 -0.23112 -0.02337 D63 -2.93420 -0.00118 0.00000 -0.27186 -0.27104 3.07794 D64 -0.15954 0.00039 0.00000 0.19364 0.19351 0.03397 D65 2.98989 0.00051 0.00000 0.20806 0.20787 -3.08542 D66 0.17863 -0.00137 0.00000 0.01502 0.01510 0.19373 D67 1.89102 0.00004 0.00000 0.07313 0.07281 1.96382 D68 -1.68401 -0.00068 0.00000 -0.01481 -0.01532 -1.69934 D69 -1.71595 -0.00125 0.00000 0.04420 0.04485 -1.67111 D70 -0.00357 0.00016 0.00000 0.10231 0.10256 0.09899 D71 2.70459 -0.00056 0.00000 0.01437 0.01443 2.71901 D72 1.94442 -0.00149 0.00000 -0.03377 -0.03358 1.91084 D73 -2.62639 -0.00009 0.00000 0.02434 0.02413 -2.60225 D74 0.08177 -0.00081 0.00000 -0.06360 -0.06400 0.01777 D75 1.76438 0.00077 0.00000 0.14548 0.14524 1.90961 D76 -1.37682 0.00102 0.00000 0.19016 0.18997 -1.18685 D77 -0.17799 0.00097 0.00000 0.18014 0.18053 0.00254 D78 2.96400 0.00122 0.00000 0.22482 0.22526 -3.09392 D79 -2.84253 0.00077 0.00000 0.10432 0.10486 -2.73767 D80 0.29946 0.00102 0.00000 0.14900 0.14959 0.44905 D81 -1.87262 -0.00084 0.00000 -0.11550 -0.11561 -1.98823 D82 1.26010 -0.00098 0.00000 -0.13176 -0.13170 1.12840 D83 0.04253 0.00032 0.00000 -0.07390 -0.07447 -0.03193 D84 -3.10794 0.00017 0.00000 -0.09016 -0.09055 3.08470 D85 2.78495 -0.00037 0.00000 -0.14894 -0.14899 2.63596 D86 -0.36552 -0.00051 0.00000 -0.16520 -0.16508 -0.53060 Item Value Threshold Converged? Maximum Force 0.010799 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.303934 0.001800 NO RMS Displacement 0.056415 0.001200 NO Predicted change in Energy=-4.643381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140010 -0.813616 -0.643250 2 1 0 2.704659 -1.393737 -1.348733 3 6 0 2.159176 0.585136 -0.746105 4 1 0 2.725704 1.044840 -1.532842 5 6 0 1.179777 -1.413237 0.093608 6 1 0 1.018933 -2.471642 0.020363 7 6 0 0.695718 -0.742574 1.373042 8 6 0 0.774877 0.813131 1.328764 9 6 0 1.247469 1.326686 -0.011320 10 1 0 1.165490 2.385390 -0.169217 11 1 0 -0.296697 -1.071388 1.638792 12 1 0 1.353868 -1.095355 2.159572 13 1 0 -0.158633 1.272618 1.612609 14 1 0 1.508877 1.141102 2.057854 15 8 0 -2.229721 -0.332466 0.103342 16 6 0 -0.468780 -0.749403 -1.323029 17 6 0 -0.577847 0.599587 -1.219589 18 1 0 -0.051589 -1.297359 -2.132562 19 1 0 -0.338329 1.314623 -1.970084 20 6 0 -1.514843 -1.376779 -0.482913 21 8 0 -1.750191 -2.521141 -0.250079 22 6 0 -1.689995 0.894059 -0.283335 23 8 0 -2.103937 1.928383 0.139994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073813 0.000000 3 C 1.402660 2.139311 0.000000 4 H 2.142025 2.445607 1.072957 0.000000 5 C 1.350759 2.099045 2.378620 3.328268 0.000000 6 H 2.108612 2.424454 3.351346 4.206086 1.073060 7 C 2.481221 3.444984 2.897465 3.969868 1.523500 8 C 2.898057 3.970304 2.504665 3.471052 2.578036 9 C 2.403510 3.363447 1.386007 2.140010 2.742767 10 H 3.377579 4.247599 2.135679 2.467958 3.807735 11 H 3.348388 4.247040 3.803040 4.865448 2.164354 12 H 2.924586 3.771190 3.451887 4.482888 2.097514 13 H 3.837321 4.906877 3.377632 4.273774 3.363410 14 H 3.393407 4.411365 2.931582 3.792497 3.239015 15 O 4.459087 5.251945 4.563548 5.397250 3.576708 16 C 2.696666 3.238293 3.003329 3.669884 2.272724 17 C 3.117059 3.842508 2.777713 3.348108 2.977446 18 H 2.693542 2.867156 3.217691 3.682244 2.546669 19 H 3.525912 4.120809 2.875380 3.106809 3.742284 20 C 3.701461 4.307450 4.173343 4.994880 2.755845 21 O 4.266601 4.724803 5.017783 5.864753 3.151235 22 C 4.208876 5.067748 3.889178 4.591558 3.701526 23 O 5.113034 6.031200 4.556711 5.186951 4.685227 6 7 8 9 10 6 H 0.000000 7 C 2.218983 0.000000 8 C 3.544180 1.558347 0.000000 9 C 3.805330 2.550044 1.510930 0.000000 10 H 4.862940 3.519007 2.206474 1.073548 0.000000 11 H 2.512152 1.078717 2.189932 3.295160 4.166078 12 H 2.565651 1.084549 2.160507 3.254286 4.192175 13 H 4.235729 2.201888 1.078489 2.148765 2.483237 14 H 4.176522 2.162968 1.085308 2.093862 2.574105 15 O 3.890594 3.215357 3.441171 3.854450 4.357578 16 C 2.642744 2.936817 3.319668 2.996036 3.718742 17 C 3.676906 3.185137 2.893021 2.306592 2.707692 18 H 2.675826 3.627053 4.137390 3.615637 4.347257 19 H 4.487744 4.059286 3.517545 2.520249 2.578980 20 C 2.805714 2.955227 3.649753 3.893776 4.629958 21 O 2.782739 3.432243 4.470580 4.883517 5.708045 22 C 4.331105 3.333734 2.946355 2.981585 3.223490 23 O 5.396930 4.061094 3.308252 3.408350 3.315662 11 12 13 14 15 11 H 0.000000 12 H 1.730940 0.000000 13 H 2.348215 2.862539 0.000000 14 H 2.886316 2.244128 1.730934 0.000000 15 O 2.576858 4.201452 3.023836 4.468628 0.000000 16 C 2.984236 3.945914 3.578090 4.349195 2.304189 17 C 3.322882 4.245360 2.941097 3.922919 2.312479 18 H 3.786060 4.520900 4.543407 5.093205 3.267193 19 H 4.326519 5.072040 3.587442 4.434701 3.254130 20 C 2.465518 3.910426 3.640031 4.683813 1.394754 21 O 2.789670 4.180248 4.516112 5.418496 2.268294 22 C 3.082018 4.380715 2.466369 3.971773 1.394700 23 O 3.809349 5.017778 2.526425 4.165384 2.264642 16 17 18 19 20 16 C 0.000000 17 C 1.357339 0.000000 18 H 1.062849 2.169994 0.000000 19 H 2.167002 1.063902 2.632692 0.000000 20 C 1.481096 2.307959 2.206527 3.292341 0.000000 21 O 2.435629 3.471783 2.815427 4.434507 1.191287 22 C 2.296366 1.483293 3.302474 2.202044 2.286311 23 O 3.461894 2.437850 4.447702 2.818954 3.414549 21 22 23 21 O 0.000000 22 C 3.415893 0.000000 23 O 4.480575 1.191797 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198079 -0.972197 -0.512185 2 1 0 2.670980 -1.680728 -1.165961 3 6 0 2.358282 0.397725 -0.767336 4 1 0 2.937794 0.708412 -1.615201 5 6 0 1.210793 -1.384137 0.312511 6 1 0 0.938137 -2.420910 0.359609 7 6 0 0.850173 -0.534297 1.524442 8 6 0 1.088620 0.990512 1.308696 9 6 0 1.558399 1.306243 -0.092207 10 1 0 1.580590 2.345066 -0.362135 11 1 0 -0.159682 -0.724684 1.852430 12 1 0 1.498841 -0.870954 2.325776 13 1 0 0.219876 1.575020 1.567102 14 1 0 1.881073 1.312646 1.976633 15 8 0 -2.064964 0.051874 0.300961 16 6 0 -0.414864 -0.699877 -1.120773 17 6 0 -0.379076 0.656367 -1.161888 18 1 0 -0.089299 -1.371719 -1.877268 19 1 0 -0.096594 1.258448 -1.992304 20 6 0 -1.486231 -1.119152 -0.188022 21 8 0 -1.829700 -2.200649 0.174685 22 6 0 -1.416579 1.165671 -0.232182 23 8 0 -1.703748 2.277306 0.087477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032109 0.8978669 0.6829639 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.2824938359 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.003053 -0.000514 -0.018391 Ang= -2.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.600707802 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007382542 0.005505553 -0.015536759 2 1 0.000555103 0.000665039 -0.000474100 3 6 -0.010900251 0.014121112 0.015984549 4 1 0.000089073 0.000827492 0.000962683 5 6 -0.004571911 -0.002891045 0.014313656 6 1 -0.000559617 -0.000325173 0.000972556 7 6 -0.003640806 -0.002427690 0.000082749 8 6 0.002010070 -0.000663861 0.001045349 9 6 0.017853948 -0.010419070 -0.012270782 10 1 -0.001125170 -0.000320224 -0.001943695 11 1 -0.000557187 -0.000644409 0.000223250 12 1 -0.000329784 -0.000606769 -0.000247486 13 1 -0.000405919 0.000080660 -0.000166463 14 1 0.000162695 -0.000043725 -0.000021053 15 8 0.003020566 -0.001348064 0.004815648 16 6 -0.004736269 -0.009852596 -0.002161171 17 6 -0.005095216 0.006848786 -0.006571046 18 1 0.001560695 -0.000100719 0.000633952 19 1 0.003995600 0.000680673 0.001789378 20 6 -0.001259658 0.000018278 0.001181018 21 8 -0.002162036 0.000027365 -0.002302523 22 6 -0.000204751 0.001306925 0.001747075 23 8 -0.001081715 -0.000438538 -0.002056785 ------------------------------------------------------------------- Cartesian Forces: Max 0.017853948 RMS 0.005473953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019786700 RMS 0.002429110 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07319 0.00019 0.00311 0.00906 0.01129 Eigenvalues --- 0.01332 0.01775 0.02040 0.02343 0.02667 Eigenvalues --- 0.02781 0.02989 0.03523 0.03616 0.04195 Eigenvalues --- 0.04251 0.04420 0.04498 0.04688 0.04865 Eigenvalues --- 0.05131 0.05441 0.05690 0.05995 0.07153 Eigenvalues --- 0.07478 0.07960 0.08163 0.09199 0.09268 Eigenvalues --- 0.11212 0.12121 0.12307 0.12910 0.14075 Eigenvalues --- 0.16457 0.17794 0.20706 0.21043 0.22967 Eigenvalues --- 0.24104 0.24513 0.24998 0.25669 0.28438 Eigenvalues --- 0.31985 0.32891 0.36902 0.37360 0.37666 Eigenvalues --- 0.37937 0.38132 0.38185 0.38343 0.38428 Eigenvalues --- 0.38474 0.40091 0.40239 0.42327 0.44976 Eigenvalues --- 0.63845 1.03350 1.04623 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D71 1 0.60873 0.56097 0.13685 -0.13188 0.12662 D11 D73 D17 D9 D44 1 -0.12317 -0.11570 -0.11549 0.11400 0.10952 RFO step: Lambda0=4.375265089D-04 Lambda=-5.60045062D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04364981 RMS(Int)= 0.00102976 Iteration 2 RMS(Cart)= 0.00133654 RMS(Int)= 0.00036109 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00036109 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02921 0.00024 0.00000 -0.00124 -0.00124 2.02798 R2 2.65064 0.00224 0.00000 -0.00624 -0.00653 2.64411 R3 2.55256 0.01530 0.00000 0.03702 0.03694 2.58951 R4 2.02760 -0.00030 0.00000 0.00023 0.00023 2.02783 R5 2.61917 -0.01979 0.00000 -0.06297 -0.06317 2.55601 R6 2.02779 0.00034 0.00000 0.00220 0.00220 2.02999 R7 2.87900 -0.00221 0.00000 -0.00712 -0.00707 2.87193 R8 4.29483 0.00263 0.00000 -0.04446 -0.04428 4.25054 R9 2.94485 0.00103 0.00000 -0.00056 -0.00032 2.94453 R10 2.03848 0.00076 0.00000 -0.00001 -0.00001 2.03847 R11 2.04950 -0.00018 0.00000 -0.00030 -0.00030 2.04920 R12 2.85524 0.00316 0.00000 0.01543 0.01555 2.87079 R13 2.03805 0.00034 0.00000 0.00220 0.00220 2.04025 R14 2.05093 0.00008 0.00000 -0.00044 -0.00044 2.05050 R15 2.02871 0.00006 0.00000 0.00061 0.00061 2.02932 R16 4.35883 0.00307 0.00000 -0.06741 -0.06756 4.29126 R17 2.63570 0.00039 0.00000 -0.00200 -0.00200 2.63370 R18 2.63560 0.00199 0.00000 0.00300 0.00313 2.63873 R19 2.56500 0.00616 0.00000 0.03933 0.03933 2.60432 R20 2.00849 0.00018 0.00000 0.00127 0.00127 2.00976 R21 2.79887 0.00143 0.00000 0.00458 0.00446 2.80333 R22 2.01048 0.00009 0.00000 -0.00057 -0.00057 2.00992 R23 2.80302 0.00135 0.00000 -0.00149 -0.00142 2.80160 R24 2.25121 -0.00005 0.00000 0.00010 0.00010 2.25131 R25 2.25217 -0.00074 0.00000 -0.00087 -0.00087 2.25130 A1 2.07530 0.00104 0.00000 0.01137 0.01124 2.08654 A2 2.08562 0.00281 0.00000 0.01160 0.01148 2.09710 A3 2.08563 -0.00352 0.00000 -0.01281 -0.01328 2.07235 A4 2.08086 -0.00090 0.00000 -0.00158 -0.00148 2.07938 A5 2.07793 0.00370 0.00000 0.00344 0.00307 2.08100 A6 2.10228 -0.00283 0.00000 -0.00447 -0.00431 2.09798 A7 2.10270 0.00218 0.00000 -0.00691 -0.00713 2.09556 A8 2.08125 -0.00079 0.00000 0.01745 0.01754 2.09879 A9 1.61677 -0.00124 0.00000 0.01186 0.01208 1.62885 A10 2.03074 -0.00109 0.00000 -0.01450 -0.01428 2.01646 A11 1.70805 -0.00101 0.00000 0.00439 0.00468 1.71273 A12 1.73596 0.00162 0.00000 -0.00588 -0.00678 1.72918 A13 1.98173 -0.00278 0.00000 -0.01734 -0.01784 1.96389 A14 1.94444 0.00018 0.00000 0.00210 0.00199 1.94644 A15 1.84734 0.00100 0.00000 0.00720 0.00766 1.85500 A16 1.93696 0.00221 0.00000 0.00538 0.00558 1.94254 A17 1.89073 0.00003 0.00000 0.00755 0.00766 1.89839 A18 1.85509 -0.00059 0.00000 -0.00373 -0.00385 1.85124 A19 1.96103 0.00233 0.00000 -0.00171 -0.00222 1.95881 A20 1.95398 -0.00126 0.00000 -0.00501 -0.00510 1.94888 A21 1.89330 -0.00010 0.00000 0.00424 0.00462 1.89792 A22 1.93837 -0.00035 0.00000 -0.00070 -0.00027 1.93810 A23 1.85623 -0.00119 0.00000 -0.00284 -0.00298 1.85325 A24 1.85442 0.00047 0.00000 0.00684 0.00677 1.86119 A25 2.08759 0.00156 0.00000 -0.00078 -0.00127 2.08632 A26 2.09426 -0.00206 0.00000 -0.00382 -0.00379 2.09047 A27 1.64505 0.00263 0.00000 0.01240 0.01214 1.65718 A28 2.02835 0.00048 0.00000 -0.00061 -0.00028 2.02808 A29 1.68096 -0.00173 0.00000 0.02261 0.02252 1.70347 A30 1.74507 -0.00087 0.00000 -0.02207 -0.02172 1.72335 A31 1.92152 0.00115 0.00000 0.00644 0.00508 1.92660 A32 1.87662 -0.00204 0.00000 -0.02819 -0.02882 1.84780 A33 1.61026 0.00130 0.00000 0.01342 0.01273 1.62299 A34 1.60582 0.00071 0.00000 0.05154 0.05187 1.65770 A35 2.21676 -0.00105 0.00000 -0.02056 -0.01991 2.19685 A36 1.89759 0.00036 0.00000 -0.01050 -0.01090 1.88669 A37 2.08390 0.00078 0.00000 0.01871 0.01795 2.10184 A38 1.86463 -0.00002 0.00000 0.02413 0.02343 1.88806 A39 1.55030 -0.00186 0.00000 -0.00974 -0.00946 1.54084 A40 1.77227 0.00122 0.00000 -0.03295 -0.03240 1.73987 A41 2.20944 0.00109 0.00000 -0.00274 -0.00227 2.20717 A42 1.88142 -0.00162 0.00000 -0.00090 -0.00131 1.88011 A43 2.07217 0.00108 0.00000 0.01247 0.01232 2.08450 A44 1.85799 -0.00033 0.00000 0.00563 0.00449 1.86248 A45 2.13630 -0.00017 0.00000 -0.00329 -0.00272 2.13358 A46 2.28802 0.00048 0.00000 -0.00206 -0.00150 2.28652 A47 1.86561 0.00047 0.00000 0.00174 0.00091 1.86653 A48 2.12979 -0.00008 0.00000 -0.00132 -0.00091 2.12888 A49 2.28752 -0.00039 0.00000 -0.00042 0.00000 2.28752 D1 0.01359 0.00046 0.00000 0.00782 0.00785 0.02145 D2 2.93191 -0.00007 0.00000 -0.00576 -0.00586 2.92605 D3 -2.83926 -0.00129 0.00000 -0.03320 -0.03297 -2.87223 D4 0.07905 -0.00182 0.00000 -0.04678 -0.04668 0.03237 D5 0.06362 -0.00045 0.00000 0.00499 0.00498 0.06860 D6 2.80205 0.00012 0.00000 -0.00934 -0.00907 2.79298 D7 -1.69426 0.00114 0.00000 -0.00627 -0.00662 -1.70088 D8 2.91476 0.00100 0.00000 0.04619 0.04598 2.96074 D9 -0.63000 0.00157 0.00000 0.03185 0.03194 -0.59806 D10 1.15687 0.00260 0.00000 0.03493 0.03439 1.19126 D11 0.54919 0.00050 0.00000 0.05873 0.05882 0.60801 D12 -3.00846 0.00055 0.00000 0.04444 0.04456 -2.96390 D13 -1.19149 0.00069 0.00000 0.02526 0.02563 -1.16587 D14 -2.81848 0.00023 0.00000 0.04538 0.04534 -2.77314 D15 -0.09295 0.00028 0.00000 0.03108 0.03109 -0.06187 D16 1.72401 0.00042 0.00000 0.01190 0.01215 1.73616 D17 0.53051 -0.00216 0.00000 -0.04139 -0.04151 0.48901 D18 2.73278 -0.00124 0.00000 -0.04631 -0.04657 2.68621 D19 -1.54127 -0.00129 0.00000 -0.04560 -0.04577 -1.58704 D20 -2.99801 -0.00088 0.00000 -0.05381 -0.05374 -3.05175 D21 -0.79574 0.00004 0.00000 -0.05873 -0.05880 -0.85455 D22 1.21340 0.00000 0.00000 -0.05803 -0.05801 1.15539 D23 -1.18755 -0.00147 0.00000 -0.05623 -0.05612 -1.24367 D24 1.01471 -0.00055 0.00000 -0.06114 -0.06118 0.95353 D25 3.02385 -0.00060 0.00000 -0.06044 -0.06039 2.96347 D26 -1.18741 0.00264 0.00000 0.05466 0.05384 -1.13357 D27 1.08338 0.00142 0.00000 0.02916 0.02880 1.11218 D28 -3.11354 0.00233 0.00000 0.05212 0.05270 -3.06084 D29 2.97943 0.00079 0.00000 0.05884 0.05808 3.03751 D30 -1.03296 -0.00043 0.00000 0.03335 0.03303 -0.99993 D31 1.05331 0.00048 0.00000 0.05631 0.05693 1.11024 D32 0.91103 0.00180 0.00000 0.07427 0.07343 0.98446 D33 -3.10136 0.00058 0.00000 0.04877 0.04838 -3.05298 D34 -1.01509 0.00149 0.00000 0.07173 0.07228 -0.94281 D35 0.05481 -0.00051 0.00000 0.04859 0.04803 0.10284 D36 2.25019 -0.00014 0.00000 0.04229 0.04189 2.29209 D37 -1.99226 -0.00035 0.00000 0.05039 0.05008 -1.94217 D38 -2.15141 -0.00037 0.00000 0.05514 0.05494 -2.09647 D39 0.04397 0.00001 0.00000 0.04885 0.04880 0.09277 D40 2.08471 -0.00021 0.00000 0.05695 0.05699 2.14170 D41 2.10148 -0.00091 0.00000 0.05217 0.05187 2.15335 D42 -1.98632 -0.00053 0.00000 0.04588 0.04573 -1.94059 D43 0.05442 -0.00075 0.00000 0.05398 0.05392 0.10833 D44 -0.57762 -0.00155 0.00000 -0.06686 -0.06702 -0.64465 D45 2.96479 -0.00099 0.00000 -0.05235 -0.05246 2.91233 D46 1.14243 0.00081 0.00000 -0.03917 -0.03970 1.10274 D47 -2.78147 -0.00141 0.00000 -0.05829 -0.05831 -2.83978 D48 0.76095 -0.00085 0.00000 -0.04378 -0.04374 0.71720 D49 -1.06141 0.00095 0.00000 -0.03060 -0.03098 -1.09239 D50 1.49139 -0.00112 0.00000 -0.06444 -0.06451 1.42688 D51 -1.24938 -0.00057 0.00000 -0.04992 -0.04995 -1.29932 D52 -3.07174 0.00124 0.00000 -0.03675 -0.03718 -3.10892 D53 0.82672 0.00227 0.00000 0.05645 0.05708 0.88381 D54 -1.40865 0.00180 0.00000 0.05786 0.05808 -1.35057 D55 2.79569 0.00099 0.00000 0.05022 0.04988 2.84557 D56 -1.27544 0.00049 0.00000 0.05169 0.05235 -1.22308 D57 2.77238 0.00002 0.00000 0.05310 0.05335 2.82573 D58 0.69353 -0.00079 0.00000 0.04546 0.04515 0.73868 D59 2.94680 0.00063 0.00000 0.05132 0.05188 2.99868 D60 0.71143 0.00016 0.00000 0.05273 0.05288 0.76430 D61 -1.36742 -0.00065 0.00000 0.04509 0.04468 -1.32274 D62 -0.02337 0.00150 0.00000 0.08786 0.08802 0.06465 D63 3.07794 0.00116 0.00000 0.09453 0.09472 -3.11053 D64 0.03397 -0.00117 0.00000 -0.07772 -0.07760 -0.04363 D65 -3.08542 -0.00120 0.00000 -0.07781 -0.07771 3.12005 D66 0.19373 0.00105 0.00000 -0.05220 -0.05217 0.14156 D67 1.96382 -0.00093 0.00000 -0.04664 -0.04661 1.91722 D68 -1.69934 0.00037 0.00000 -0.02507 -0.02503 -1.72437 D69 -1.67111 0.00166 0.00000 -0.03422 -0.03414 -1.70524 D70 0.09899 -0.00032 0.00000 -0.02866 -0.02857 0.07041 D71 2.71901 0.00098 0.00000 -0.00709 -0.00700 2.71201 D72 1.91084 0.00119 0.00000 -0.00940 -0.00950 1.90133 D73 -2.60225 -0.00080 0.00000 -0.00384 -0.00394 -2.60620 D74 0.01777 0.00050 0.00000 0.01773 0.01763 0.03540 D75 1.90961 -0.00310 0.00000 -0.07722 -0.07775 1.83186 D76 -1.18685 -0.00271 0.00000 -0.08468 -0.08524 -1.27209 D77 0.00254 -0.00124 0.00000 -0.06463 -0.06433 -0.06179 D78 -3.09392 -0.00084 0.00000 -0.07209 -0.07182 3.11745 D79 -2.73767 -0.00115 0.00000 -0.03123 -0.03072 -2.76839 D80 0.44905 -0.00075 0.00000 -0.03868 -0.03820 0.41085 D81 -1.98823 0.00049 0.00000 0.02325 0.02352 -1.96471 D82 1.12840 0.00054 0.00000 0.02333 0.02362 1.15203 D83 -0.03193 0.00042 0.00000 0.03550 0.03517 0.00324 D84 3.08470 0.00047 0.00000 0.03558 0.03528 3.11998 D85 2.63596 0.00169 0.00000 0.05019 0.05025 2.68621 D86 -0.53060 0.00174 0.00000 0.05028 0.05036 -0.48024 Item Value Threshold Converged? Maximum Force 0.019787 0.000450 NO RMS Force 0.002429 0.000300 NO Maximum Displacement 0.221405 0.001800 NO RMS Displacement 0.043601 0.001200 NO Predicted change in Energy=-3.217536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151579 -0.769833 -0.667809 2 1 0 2.738977 -1.328565 -1.370983 3 6 0 2.144545 0.627917 -0.731168 4 1 0 2.713168 1.119120 -1.497254 5 6 0 1.195492 -1.400044 0.084838 6 1 0 1.074430 -2.465383 0.018886 7 6 0 0.684977 -0.760760 1.365601 8 6 0 0.777651 0.794350 1.334550 9 6 0 1.222254 1.316695 -0.020931 10 1 0 1.100027 2.370703 -0.186226 11 1 0 -0.315396 -1.089062 1.600311 12 1 0 1.317822 -1.132140 2.164024 13 1 0 -0.148872 1.255051 1.642702 14 1 0 1.534095 1.112791 2.044321 15 8 0 -2.186984 -0.293755 0.163033 16 6 0 -0.474218 -0.803776 -1.299299 17 6 0 -0.551211 0.570317 -1.226938 18 1 0 -0.076005 -1.363726 -2.111060 19 1 0 -0.281187 1.259609 -1.990623 20 6 0 -1.552147 -1.370985 -0.452548 21 8 0 -1.867353 -2.500169 -0.240691 22 6 0 -1.650091 0.912158 -0.292303 23 8 0 -2.057561 1.966347 0.084448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073160 0.000000 3 C 1.399203 2.142554 0.000000 4 H 2.138108 2.451076 1.073080 0.000000 5 C 1.370309 2.122940 2.383106 3.339543 0.000000 6 H 2.122897 2.448430 3.358010 4.222891 1.074222 7 C 2.507143 3.468460 2.907784 3.980383 1.519758 8 C 2.888562 3.958974 2.482597 3.445405 2.559635 9 C 2.373962 3.334740 1.352580 2.107461 2.718928 10 H 3.346738 4.215969 2.103636 2.426413 3.781683 11 H 3.366339 4.267921 3.799358 4.862425 2.162441 12 H 2.974172 3.815042 3.487608 4.518863 2.099941 13 H 3.838058 4.908874 3.359809 4.250773 3.359134 14 H 3.358752 4.367639 2.882897 3.732695 3.204460 15 O 4.442981 5.262047 4.517878 5.363233 3.559654 16 C 2.700879 3.256558 3.038164 3.727754 2.249290 17 C 3.068176 3.801558 2.741570 3.321209 2.941777 18 H 2.719893 2.910855 3.286577 3.784280 2.537715 19 H 3.433194 4.025418 2.805251 3.037978 3.682645 20 C 3.758366 4.388516 4.211742 5.048262 2.799848 21 O 4.396398 4.885540 5.110853 5.971548 3.270668 22 C 4.174062 5.044632 3.830491 4.531310 3.685900 23 O 5.076360 5.998459 4.484899 5.097002 4.681340 6 7 8 9 10 6 H 0.000000 7 C 2.207047 0.000000 8 C 3.527734 1.558178 0.000000 9 C 3.785175 2.554791 1.519159 0.000000 10 H 4.840502 3.519446 2.213951 1.073870 0.000000 11 H 2.515309 1.078710 2.193768 3.283360 4.143080 12 H 2.537399 1.084388 2.165912 3.283284 4.223863 13 H 4.239678 2.198995 1.079651 2.156724 2.479800 14 H 4.137271 2.166069 1.085075 2.098592 2.597326 15 O 3.920915 3.148400 3.368306 3.774956 4.245676 16 C 2.626188 2.906420 3.325408 3.001440 3.714095 17 C 3.662003 3.165625 2.894353 2.270839 2.655383 18 H 2.659666 3.609687 4.154305 3.638513 4.362798 19 H 4.444254 4.034799 3.520565 2.478564 2.529453 20 C 2.884245 2.946653 3.648335 3.886800 4.594038 21 O 2.953419 3.481394 4.509022 4.915528 5.703833 22 C 4.350591 3.316601 2.924800 2.913358 3.114764 23 O 5.427145 4.074307 3.312817 3.345196 3.194860 11 12 13 14 15 11 H 0.000000 12 H 1.728303 0.000000 13 H 2.350402 2.849850 0.000000 14 H 2.909625 2.258499 1.736062 0.000000 15 O 2.490206 4.121957 2.956708 4.400460 0.000000 16 C 2.917936 3.913291 3.605550 4.345843 2.309135 17 C 3.286713 4.229689 2.977511 3.917131 2.313956 18 H 3.729212 4.502526 4.577557 5.098309 3.282159 19 H 4.290947 5.053552 3.635736 4.426915 3.268522 20 C 2.413144 3.891044 3.640785 4.682776 1.393693 21 O 2.790893 4.218946 4.538945 5.463022 2.265705 22 C 3.060764 4.361331 2.472949 3.954630 1.396357 23 O 3.829948 5.031746 2.564603 4.179671 2.265169 16 17 18 19 20 16 C 0.000000 17 C 1.378149 0.000000 18 H 1.063520 2.178994 0.000000 19 H 2.184662 1.063603 2.634102 0.000000 20 C 1.483457 2.317371 2.220295 3.301672 0.000000 21 O 2.437053 3.483217 2.828200 4.440058 1.191342 22 C 2.311093 1.482544 3.311386 2.208826 2.290855 23 O 3.477832 2.436745 4.453786 2.821508 3.417835 21 22 23 21 O 0.000000 22 C 3.419627 0.000000 23 O 4.482373 1.191339 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.182761 -1.011011 -0.542316 2 1 0 2.660181 -1.707584 -1.204530 3 6 0 2.369855 0.362348 -0.733759 4 1 0 2.973911 0.697975 -1.554716 5 6 0 1.175327 -1.429391 0.287009 6 1 0 0.903531 -2.468067 0.322119 7 6 0 0.806065 -0.613739 1.515024 8 6 0 1.115078 0.903309 1.338966 9 6 0 1.579602 1.235677 -0.068725 10 1 0 1.600771 2.277718 -0.327371 11 1 0 -0.221408 -0.773598 1.802006 12 1 0 1.408775 -1.000381 2.329361 13 1 0 0.274141 1.517127 1.624797 14 1 0 1.933785 1.171228 1.998759 15 8 0 -2.013201 0.152214 0.341364 16 6 0 -0.442768 -0.724027 -1.107099 17 6 0 -0.323336 0.647932 -1.159640 18 1 0 -0.156611 -1.404249 -1.872923 19 1 0 0.013188 1.221787 -1.989515 20 6 0 -1.558523 -1.054603 -0.187070 21 8 0 -2.021387 -2.104055 0.134960 22 6 0 -1.328972 1.224212 -0.235231 23 8 0 -1.570511 2.354817 0.052308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2078748 0.8971444 0.6837057 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0349254296 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 -0.005418 0.002697 0.022365 Ang= -2.66 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602709051 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226096 0.000229010 0.001494626 2 1 -0.000364131 -0.000031120 -0.000007439 3 6 0.011377006 -0.008933332 -0.009207412 4 1 0.000270723 -0.000106794 -0.000317580 5 6 0.001214037 -0.002367259 -0.000314094 6 1 -0.000013525 0.000007756 -0.000510468 7 6 -0.000813110 0.000466196 -0.000058478 8 6 -0.000276372 -0.000130830 -0.000152735 9 6 -0.010702729 0.008891619 0.009908272 10 1 -0.000626207 0.000141445 0.000615859 11 1 0.000284874 0.000055107 0.000075319 12 1 0.000550736 0.000220298 -0.000214621 13 1 0.000510228 0.000063550 -0.000171549 14 1 -0.000118251 0.000095123 -0.000125379 15 8 0.001404718 -0.000039425 0.001409017 16 6 -0.000461528 0.007976144 0.001357986 17 6 -0.002958228 -0.004615505 -0.003081168 18 1 -0.000544944 -0.001338012 0.000986828 19 1 0.000981322 0.000078113 0.000535066 20 6 0.001420694 -0.001050656 0.000398648 21 8 -0.000841684 0.000351060 -0.001438608 22 6 0.000350320 -0.000272363 -0.000479610 23 8 -0.000870047 0.000309875 -0.000702481 ------------------------------------------------------------------- Cartesian Forces: Max 0.011377006 RMS 0.003230203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015287648 RMS 0.001385423 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07318 -0.00146 0.00197 0.00799 0.00956 Eigenvalues --- 0.01317 0.01778 0.02046 0.02348 0.02665 Eigenvalues --- 0.02856 0.02990 0.03523 0.03621 0.04214 Eigenvalues --- 0.04385 0.04420 0.04531 0.04696 0.04863 Eigenvalues --- 0.05145 0.05476 0.05708 0.06022 0.07261 Eigenvalues --- 0.07501 0.07961 0.08168 0.09215 0.09363 Eigenvalues --- 0.11314 0.12230 0.12437 0.12980 0.14126 Eigenvalues --- 0.16519 0.17816 0.20830 0.21253 0.23205 Eigenvalues --- 0.24074 0.24601 0.25008 0.25863 0.29158 Eigenvalues --- 0.32307 0.33013 0.36903 0.37361 0.37670 Eigenvalues --- 0.37937 0.38137 0.38189 0.38344 0.38429 Eigenvalues --- 0.38475 0.40103 0.40240 0.42754 0.45011 Eigenvalues --- 0.63914 1.03352 1.04625 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D11 1 -0.60515 -0.55965 -0.13791 0.13449 0.12569 D71 R5 D44 D73 D9 1 -0.12504 0.11658 -0.11422 0.11403 -0.11356 RFO step: Lambda0=3.341937022D-06 Lambda=-4.81210477D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09261100 RMS(Int)= 0.00656631 Iteration 2 RMS(Cart)= 0.00757272 RMS(Int)= 0.00164494 Iteration 3 RMS(Cart)= 0.00006295 RMS(Int)= 0.00164389 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00164389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02798 -0.00018 0.00000 -0.00084 -0.00084 2.02714 R2 2.64411 -0.00139 0.00000 -0.00922 -0.00777 2.63634 R3 2.58951 0.00009 0.00000 0.02812 0.02893 2.61843 R4 2.02783 0.00032 0.00000 0.00003 0.00003 2.02786 R5 2.55601 0.01529 0.00000 0.12989 0.13047 2.68647 R6 2.02999 0.00003 0.00000 0.00053 0.00053 2.03051 R7 2.87193 0.00115 0.00000 0.00312 0.00281 2.87473 R8 4.25054 0.00117 0.00000 0.02184 0.02227 4.27281 R9 2.94453 0.00067 0.00000 0.00028 -0.00030 2.94423 R10 2.03847 -0.00026 0.00000 -0.00443 -0.00443 2.03404 R11 2.04920 0.00009 0.00000 0.00083 0.00083 2.05003 R12 2.87079 -0.00087 0.00000 -0.00497 -0.00514 2.86566 R13 2.04025 -0.00046 0.00000 0.00008 0.00008 2.04032 R14 2.05050 -0.00014 0.00000 -0.00116 -0.00116 2.04934 R15 2.02932 0.00012 0.00000 0.00004 0.00004 2.02936 R16 4.29126 0.00127 0.00000 0.02703 0.02609 4.31736 R17 2.63370 -0.00050 0.00000 0.00561 0.00506 2.63876 R18 2.63873 -0.00048 0.00000 0.00771 0.00714 2.64587 R19 2.60432 -0.00322 0.00000 -0.04349 -0.04364 2.56068 R20 2.00976 -0.00025 0.00000 0.00037 0.00037 2.01013 R21 2.80333 -0.00066 0.00000 -0.01123 -0.01102 2.79231 R22 2.00992 -0.00008 0.00000 -0.00331 -0.00331 2.00661 R23 2.80160 -0.00026 0.00000 -0.00352 -0.00330 2.79830 R24 2.25131 -0.00037 0.00000 -0.00219 -0.00219 2.24912 R25 2.25130 0.00035 0.00000 -0.00142 -0.00142 2.24989 A1 2.08654 -0.00052 0.00000 -0.00033 0.00000 2.08654 A2 2.09710 -0.00073 0.00000 -0.01187 -0.01167 2.08543 A3 2.07235 0.00118 0.00000 0.01688 0.01603 2.08839 A4 2.07938 0.00083 0.00000 0.02069 0.02095 2.10033 A5 2.08100 -0.00232 0.00000 -0.02450 -0.02546 2.05554 A6 2.09798 0.00139 0.00000 0.00296 0.00357 2.10154 A7 2.09556 -0.00112 0.00000 -0.01296 -0.01267 2.08289 A8 2.09879 0.00074 0.00000 0.00184 0.00214 2.10093 A9 1.62885 0.00078 0.00000 0.02378 0.02183 1.65069 A10 2.01646 0.00041 0.00000 0.00984 0.00942 2.02588 A11 1.71273 0.00066 0.00000 0.01642 0.01806 1.73079 A12 1.72918 -0.00158 0.00000 -0.03827 -0.03800 1.69118 A13 1.96389 0.00129 0.00000 0.00209 0.00208 1.96597 A14 1.94644 -0.00006 0.00000 0.00938 0.00955 1.95598 A15 1.85500 -0.00077 0.00000 -0.00304 -0.00315 1.85186 A16 1.94254 -0.00093 0.00000 -0.01096 -0.01199 1.93055 A17 1.89839 0.00010 0.00000 -0.00314 -0.00205 1.89634 A18 1.85124 0.00034 0.00000 0.00598 0.00594 1.85717 A19 1.95881 -0.00028 0.00000 0.01598 0.01544 1.97425 A20 1.94888 0.00026 0.00000 0.00074 -0.00021 1.94867 A21 1.89792 0.00016 0.00000 -0.00450 -0.00319 1.89473 A22 1.93810 -0.00023 0.00000 0.00111 0.00116 1.93926 A23 1.85325 0.00021 0.00000 -0.01331 -0.01306 1.84019 A24 1.86119 -0.00011 0.00000 -0.00190 -0.00201 1.85918 A25 2.08632 -0.00080 0.00000 -0.02743 -0.02675 2.05957 A26 2.09047 0.00073 0.00000 0.01453 0.01479 2.10526 A27 1.65718 -0.00054 0.00000 -0.01938 -0.02018 1.63701 A28 2.02808 0.00014 0.00000 0.00687 0.00614 2.03421 A29 1.70347 0.00010 0.00000 0.04807 0.04644 1.74992 A30 1.72335 0.00026 0.00000 -0.01390 -0.01184 1.71151 A31 1.92660 -0.00073 0.00000 -0.00994 -0.01762 1.90898 A32 1.84780 0.00156 0.00000 0.04446 0.03921 1.88701 A33 1.62299 -0.00114 0.00000 -0.04790 -0.04657 1.57643 A34 1.65770 -0.00029 0.00000 0.03245 0.03522 1.69292 A35 2.19685 0.00066 0.00000 0.03520 0.03578 2.23263 A36 1.88669 0.00030 0.00000 0.00914 0.00715 1.89384 A37 2.10184 -0.00105 0.00000 -0.05781 -0.05668 2.04517 A38 1.88806 0.00002 0.00000 -0.00684 -0.01281 1.87525 A39 1.54084 0.00033 0.00000 0.01489 0.01819 1.55903 A40 1.73987 -0.00075 0.00000 -0.09905 -0.09593 1.64394 A41 2.20717 0.00001 0.00000 0.00489 0.00409 2.21126 A42 1.88011 0.00029 0.00000 0.00726 0.00452 1.88463 A43 2.08450 -0.00017 0.00000 0.02977 0.02934 2.11384 A44 1.86248 0.00013 0.00000 -0.00954 -0.01570 1.84678 A45 2.13358 0.00013 0.00000 0.00859 0.01077 2.14435 A46 2.28652 -0.00024 0.00000 0.00310 0.00518 2.29170 A47 1.86653 -0.00004 0.00000 -0.00985 -0.01525 1.85128 A48 2.12888 -0.00004 0.00000 0.00335 0.00600 2.13488 A49 2.28752 0.00007 0.00000 0.00664 0.00936 2.29688 D1 0.02145 -0.00019 0.00000 -0.01841 -0.01798 0.00346 D2 2.92605 -0.00044 0.00000 -0.02200 -0.02195 2.90410 D3 -2.87223 0.00022 0.00000 -0.03768 -0.03686 -2.90910 D4 0.03237 -0.00003 0.00000 -0.04126 -0.04083 -0.00846 D5 0.06860 0.00019 0.00000 -0.00214 -0.00194 0.06666 D6 2.79298 0.00038 0.00000 -0.00335 -0.00277 2.79021 D7 -1.70088 -0.00085 0.00000 -0.03338 -0.03363 -1.73451 D8 2.96074 -0.00019 0.00000 0.01895 0.01863 2.97937 D9 -0.59806 0.00000 0.00000 0.01775 0.01780 -0.58027 D10 1.19126 -0.00123 0.00000 -0.01228 -0.01307 1.17819 D11 0.60801 0.00007 0.00000 0.03913 0.03891 0.64692 D12 -2.96390 0.00029 0.00000 0.02506 0.02543 -2.93846 D13 -1.16587 0.00043 0.00000 0.00019 0.00220 -1.16367 D14 -2.77314 -0.00027 0.00000 0.03790 0.03734 -2.73580 D15 -0.06187 -0.00004 0.00000 0.02383 0.02387 -0.03800 D16 1.73616 0.00009 0.00000 -0.00104 0.00064 1.73680 D17 0.48901 0.00082 0.00000 0.00195 0.00277 0.49177 D18 2.68621 0.00053 0.00000 -0.00359 -0.00403 2.68218 D19 -1.58704 0.00046 0.00000 0.00654 0.00610 -1.58094 D20 -3.05175 0.00065 0.00000 -0.00434 -0.00304 -3.05479 D21 -0.85455 0.00036 0.00000 -0.00989 -0.00984 -0.86439 D22 1.15539 0.00029 0.00000 0.00024 0.00030 1.15569 D23 -1.24367 0.00068 0.00000 -0.00311 -0.00017 -1.24384 D24 0.95353 0.00039 0.00000 -0.00865 -0.00697 0.94656 D25 2.96347 0.00032 0.00000 0.00148 0.00317 2.96663 D26 -1.13357 -0.00107 0.00000 0.13605 0.13763 -0.99594 D27 1.11218 -0.00036 0.00000 0.16773 0.16826 1.28044 D28 -3.06084 -0.00160 0.00000 0.10664 0.10790 -2.95294 D29 3.03751 -0.00018 0.00000 0.14197 0.14276 -3.10291 D30 -0.99993 0.00053 0.00000 0.17365 0.17339 -0.82654 D31 1.11024 -0.00072 0.00000 0.11256 0.11303 1.22327 D32 0.98446 -0.00039 0.00000 0.13690 0.13800 1.12246 D33 -3.05298 0.00032 0.00000 0.16858 0.16863 -2.88435 D34 -0.94281 -0.00093 0.00000 0.10749 0.10827 -0.83454 D35 0.10284 0.00042 0.00000 0.01111 0.01134 0.11418 D36 2.29209 0.00010 0.00000 0.02561 0.02495 2.31704 D37 -1.94217 0.00022 0.00000 0.02092 0.02038 -1.92179 D38 -2.09647 0.00024 0.00000 0.00566 0.00652 -2.08995 D39 0.09277 -0.00009 0.00000 0.02016 0.02013 0.11290 D40 2.14170 0.00004 0.00000 0.01546 0.01556 2.15726 D41 2.15335 0.00030 0.00000 0.00658 0.00737 2.16072 D42 -1.94059 -0.00002 0.00000 0.02108 0.02098 -1.91961 D43 0.10833 0.00010 0.00000 0.01638 0.01641 0.12474 D44 -0.64465 0.00027 0.00000 -0.02517 -0.02568 -0.67033 D45 2.91233 -0.00010 0.00000 -0.01383 -0.01527 2.89706 D46 1.10274 -0.00048 0.00000 -0.02560 -0.02896 1.07377 D47 -2.83978 0.00032 0.00000 -0.03931 -0.03841 -2.87819 D48 0.71720 -0.00005 0.00000 -0.02796 -0.02800 0.68920 D49 -1.09239 -0.00043 0.00000 -0.03973 -0.04169 -1.13408 D50 1.42688 0.00044 0.00000 -0.03010 -0.02930 1.39758 D51 -1.29932 0.00007 0.00000 -0.01875 -0.01889 -1.31821 D52 -3.10892 -0.00031 0.00000 -0.03052 -0.03257 -3.14150 D53 0.88381 -0.00022 0.00000 0.14759 0.14586 1.02966 D54 -1.35057 -0.00037 0.00000 0.13797 0.13723 -1.21334 D55 2.84557 -0.00021 0.00000 0.11123 0.10978 2.95535 D56 -1.22308 0.00069 0.00000 0.17105 0.16960 -1.05349 D57 2.82573 0.00054 0.00000 0.16143 0.16097 2.98669 D58 0.73868 0.00070 0.00000 0.13469 0.13352 0.87220 D59 2.99868 0.00045 0.00000 0.15535 0.15448 -3.13002 D60 0.76430 0.00030 0.00000 0.14574 0.14585 0.91015 D61 -1.32274 0.00046 0.00000 0.11900 0.11840 -1.20434 D62 0.06465 0.00071 0.00000 0.20556 0.20333 0.26798 D63 -3.11053 0.00118 0.00000 0.26530 0.26270 -2.84782 D64 -0.04363 -0.00062 0.00000 -0.20335 -0.20101 -0.24463 D65 3.12005 -0.00063 0.00000 -0.20939 -0.20667 2.91338 D66 0.14156 -0.00093 0.00000 -0.16363 -0.16439 -0.02283 D67 1.91722 -0.00046 0.00000 -0.14698 -0.14867 1.76855 D68 -1.72437 -0.00022 0.00000 -0.05109 -0.05281 -1.77718 D69 -1.70524 -0.00104 0.00000 -0.15446 -0.15390 -1.85914 D70 0.07041 -0.00057 0.00000 -0.13780 -0.13817 -0.06776 D71 2.71201 -0.00032 0.00000 -0.04192 -0.04231 2.66970 D72 1.90133 -0.00054 0.00000 -0.10720 -0.10616 1.79518 D73 -2.60620 -0.00008 0.00000 -0.09055 -0.09043 -2.69663 D74 0.03540 0.00017 0.00000 0.00534 0.00543 0.04083 D75 1.83186 0.00106 0.00000 -0.06562 -0.06918 1.76268 D76 -1.27209 0.00051 0.00000 -0.13268 -0.13567 -1.40776 D77 -0.06179 -0.00056 0.00000 -0.12721 -0.12693 -0.18872 D78 3.11745 -0.00111 0.00000 -0.19427 -0.19342 2.92403 D79 -2.76839 -0.00062 0.00000 -0.11105 -0.11187 -2.88026 D80 0.41085 -0.00116 0.00000 -0.17811 -0.17835 0.23249 D81 -1.96471 0.00047 0.00000 0.16520 0.16854 -1.79618 D82 1.15203 0.00048 0.00000 0.17191 0.17483 1.32685 D83 0.00324 0.00027 0.00000 0.11859 0.11807 0.12132 D84 3.11998 0.00028 0.00000 0.12530 0.12436 -3.03884 D85 2.68621 0.00055 0.00000 0.19874 0.19955 2.88576 D86 -0.48024 0.00056 0.00000 0.20545 0.20584 -0.27440 Item Value Threshold Converged? Maximum Force 0.015288 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.472946 0.001800 NO RMS Displacement 0.093376 0.001200 NO Predicted change in Energy=-4.878345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186405 -0.726270 -0.696032 2 1 0 2.787341 -1.258200 -1.407820 3 6 0 2.158180 0.668235 -0.725078 4 1 0 2.730496 1.206882 -1.455727 5 6 0 1.246889 -1.415544 0.053729 6 1 0 1.175910 -2.483258 -0.043755 7 6 0 0.715297 -0.825788 1.351333 8 6 0 0.743262 0.731965 1.357953 9 6 0 1.142394 1.325937 0.020987 10 1 0 0.958883 2.375653 -0.111919 11 1 0 -0.270679 -1.188082 1.586192 12 1 0 1.370004 -1.187892 2.136887 13 1 0 -0.192198 1.145707 1.703592 14 1 0 1.503321 1.060584 2.058223 15 8 0 -2.055858 -0.160272 0.298597 16 6 0 -0.499702 -0.817729 -1.251835 17 6 0 -0.548521 0.535708 -1.296569 18 1 0 -0.168611 -1.485375 -2.010859 19 1 0 -0.206458 1.157215 -2.086666 20 6 0 -1.569356 -1.296193 -0.351674 21 8 0 -2.014975 -2.384790 -0.170261 22 6 0 -1.620034 0.985086 -0.378593 23 8 0 -2.077996 2.063281 -0.165824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072715 0.000000 3 C 1.395092 2.138489 0.000000 4 H 2.147149 2.466204 1.073096 0.000000 5 C 1.385616 2.129290 2.403981 3.369966 0.000000 6 H 2.129219 2.440933 3.370602 4.245885 1.074502 7 C 2.523047 3.477539 2.936920 4.009035 1.521242 8 C 2.903096 3.973478 2.518943 3.477275 2.562506 9 C 2.411561 3.380105 1.421621 2.171848 2.743667 10 H 3.386727 4.269369 2.174754 2.512062 3.805727 11 H 3.385126 4.280247 3.832393 4.898589 2.168685 12 H 2.984131 3.818211 3.501038 4.526892 2.099174 13 H 3.862673 4.933286 3.413311 4.304321 3.369425 14 H 3.353412 4.363362 2.886095 3.724944 3.196086 15 O 4.393910 5.251085 4.415026 5.277874 3.541724 16 C 2.744532 3.320090 3.090291 3.817696 2.261075 17 C 3.071328 3.789256 2.769547 3.350785 2.975598 18 H 2.801984 3.025379 3.421290 3.995153 2.504204 19 H 3.347711 3.906135 2.772099 3.004372 3.648643 20 C 3.814334 4.483046 4.230004 5.096377 2.847777 21 O 4.547386 5.085568 5.200385 6.088681 3.410185 22 C 4.185509 5.051396 3.807276 4.487374 3.764196 23 O 5.123264 6.020490 4.494897 5.051620 4.817186 6 7 8 9 10 6 H 0.000000 7 C 2.214867 0.000000 8 C 3.534067 1.558018 0.000000 9 C 3.809892 2.565571 1.516440 0.000000 10 H 4.864232 3.528408 2.215564 1.073891 0.000000 11 H 2.535118 1.076366 2.183289 3.281301 4.134683 12 H 2.543785 1.084829 2.164577 3.293657 4.233792 13 H 4.253742 2.198733 1.079691 2.155175 2.476657 14 H 4.133318 2.163117 1.084462 2.085909 2.595253 15 O 3.994720 3.038168 3.123043 3.537613 3.960821 16 C 2.653511 2.872764 3.279864 2.985273 3.691146 17 C 3.695587 3.234547 2.958667 2.284646 2.657265 18 H 2.583216 3.538458 4.134853 3.708181 4.448005 19 H 4.397439 4.074527 3.598361 2.508000 2.596581 20 C 3.006729 2.888105 3.519155 3.790519 4.464519 21 O 3.194909 3.492867 4.433675 4.875967 5.613292 22 C 4.467530 3.424278 2.943609 2.811913 2.942041 23 O 5.592300 4.295459 3.471857 3.309001 3.053377 11 12 13 14 15 11 H 0.000000 12 H 1.730637 0.000000 13 H 2.338057 2.841461 0.000000 14 H 2.902824 2.253797 1.734299 0.000000 15 O 2.429230 4.021423 2.674476 4.153857 0.000000 16 C 2.871239 3.887963 3.561486 4.300773 2.292970 17 C 3.370306 4.294200 3.082212 3.967390 2.302393 18 H 3.610759 4.433918 4.551955 5.082784 3.263616 19 H 4.358260 5.081648 3.790302 4.484728 3.293256 20 C 2.335289 3.852856 3.476141 4.561068 1.396371 21 O 2.749510 4.267737 4.392977 5.405104 2.273759 22 C 3.225492 4.470995 2.529823 3.962211 1.400134 23 O 4.111850 5.268899 2.809429 4.333315 2.271644 16 17 18 19 20 16 C 0.000000 17 C 1.355056 0.000000 18 H 1.063715 2.176998 0.000000 19 H 2.164102 1.061852 2.643948 0.000000 20 C 1.477626 2.300174 2.179627 3.299531 0.000000 21 O 2.433421 3.456642 2.757863 4.414651 1.190181 22 C 2.295177 1.480798 3.297590 2.223812 2.282001 23 O 3.459862 2.439540 4.432027 2.830767 3.402840 21 22 23 21 O 0.000000 22 C 3.399331 0.000000 23 O 4.448520 1.190589 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284707 -0.786011 -0.652125 2 1 0 2.822776 -1.360264 -1.381119 3 6 0 2.350278 0.607061 -0.688650 4 1 0 2.931878 1.102773 -1.442007 5 6 0 1.327419 -1.406920 0.134007 6 1 0 1.180695 -2.467674 0.045542 7 6 0 0.882972 -0.777532 1.445691 8 6 0 1.016910 0.774714 1.441865 9 6 0 1.408320 1.335172 0.088250 10 1 0 1.291994 2.394449 -0.044578 11 1 0 -0.116490 -1.070963 1.716869 12 1 0 1.538722 -1.180472 2.210206 13 1 0 0.124421 1.252481 1.817280 14 1 0 1.821636 1.053396 2.113290 15 8 0 -1.871795 0.071266 0.485861 16 6 0 -0.419250 -0.696378 -1.113685 17 6 0 -0.377552 0.657066 -1.164923 18 1 0 -0.161113 -1.387828 -1.879682 19 1 0 -0.021988 1.250905 -1.970193 20 6 0 -1.486697 -1.097549 -0.174004 21 8 0 -1.998599 -2.152591 0.029399 22 6 0 -1.383196 1.181770 -0.213015 23 8 0 -1.759107 2.289430 0.008981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2042120 0.8906606 0.6841632 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.9887629216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999060 -0.032501 -0.001453 -0.028656 Ang= -4.97 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.598276550 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006716454 -0.003755526 0.008447061 2 1 0.000428280 -0.000043091 -0.000107734 3 6 -0.032355688 0.016970858 0.021711148 4 1 -0.001476620 -0.000102732 -0.000148077 5 6 0.003983094 0.008251497 -0.007060060 6 1 -0.000682307 0.000418890 -0.000167167 7 6 0.003137631 0.000031030 0.000088399 8 6 -0.000607837 0.001228627 -0.001325339 9 6 0.029703284 -0.021438507 -0.023821570 10 1 0.001911710 -0.000180855 -0.000618177 11 1 0.000900244 -0.001920918 0.000631620 12 1 0.000046247 0.000875359 0.000339922 13 1 -0.000835135 -0.001114974 -0.000072899 14 1 -0.000133399 0.000152652 0.000719870 15 8 -0.007764142 0.001222987 -0.002536358 16 6 0.002802374 -0.026980337 -0.002500663 17 6 0.005224030 0.019362566 0.004589695 18 1 0.001787534 0.003151496 -0.002484269 19 1 -0.002544936 0.000886542 -0.001140258 20 6 -0.001340382 0.002899243 -0.001579228 21 8 0.001988749 -0.000972983 0.003660095 22 6 0.001547597 0.000679497 0.002402846 23 8 0.000996125 0.000378677 0.000971141 ------------------------------------------------------------------- Cartesian Forces: Max 0.032355688 RMS 0.008774149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039396237 RMS 0.003861605 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07332 -0.00343 0.00251 0.00532 0.01034 Eigenvalues --- 0.01319 0.01784 0.02039 0.02355 0.02657 Eigenvalues --- 0.02862 0.02998 0.03566 0.03607 0.04225 Eigenvalues --- 0.04374 0.04410 0.04537 0.04695 0.04896 Eigenvalues --- 0.05142 0.05422 0.05705 0.06021 0.07221 Eigenvalues --- 0.07508 0.07952 0.08163 0.09213 0.09393 Eigenvalues --- 0.11358 0.12293 0.12524 0.13023 0.14121 Eigenvalues --- 0.16483 0.17786 0.20845 0.21483 0.23464 Eigenvalues --- 0.24033 0.24691 0.24851 0.26094 0.30178 Eigenvalues --- 0.32615 0.34312 0.36903 0.37368 0.37459 Eigenvalues --- 0.37936 0.38128 0.38195 0.38345 0.38435 Eigenvalues --- 0.38479 0.40106 0.40245 0.42967 0.45078 Eigenvalues --- 0.63959 1.03337 1.04625 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D71 1 0.59766 0.56502 0.13726 -0.13127 0.12651 D11 D17 R5 D73 D9 1 -0.12441 -0.11738 -0.11693 -0.11514 0.11344 RFO step: Lambda0=4.115501706D-05 Lambda=-8.46567761D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06323888 RMS(Int)= 0.00300426 Iteration 2 RMS(Cart)= 0.00339222 RMS(Int)= 0.00073106 Iteration 3 RMS(Cart)= 0.00001213 RMS(Int)= 0.00073095 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02714 0.00033 0.00000 0.00100 0.00100 2.02814 R2 2.63634 0.00199 0.00000 0.00585 0.00599 2.64233 R3 2.61843 -0.01258 0.00000 -0.02475 -0.02463 2.59380 R4 2.02786 -0.00074 0.00000 0.00019 0.00019 2.02805 R5 2.68647 -0.03940 0.00000 -0.06986 -0.06984 2.61663 R6 2.03051 -0.00036 0.00000 -0.00145 -0.00145 2.02906 R7 2.87473 -0.00292 0.00000 -0.00680 -0.00662 2.86811 R8 4.27281 -0.00206 0.00000 0.06590 0.06571 4.33853 R9 2.94423 -0.00178 0.00000 0.00441 0.00453 2.94876 R10 2.03404 -0.00004 0.00000 0.00598 0.00598 2.04002 R11 2.05003 -0.00002 0.00000 0.00011 0.00011 2.05014 R12 2.86566 0.00034 0.00000 0.00538 0.00530 2.87096 R13 2.04032 0.00027 0.00000 -0.00181 -0.00181 2.03851 R14 2.04934 0.00042 0.00000 0.00014 0.00014 2.04948 R15 2.02936 -0.00043 0.00000 0.00074 0.00074 2.03010 R16 4.31736 -0.00347 0.00000 -0.08556 -0.08554 4.23182 R17 2.63876 0.00406 0.00000 0.00120 0.00075 2.63951 R18 2.64587 0.00182 0.00000 -0.01084 -0.01059 2.63528 R19 2.56068 0.01438 0.00000 0.01983 0.01968 2.58037 R20 2.01013 0.00035 0.00000 -0.00204 -0.00204 2.00809 R21 2.79231 0.00187 0.00000 -0.00153 -0.00213 2.79018 R22 2.00661 0.00055 0.00000 0.00323 0.00323 2.00984 R23 2.79830 0.00117 0.00000 0.00596 0.00665 2.80496 R24 2.24912 0.00070 0.00000 0.00228 0.00228 2.25139 R25 2.24989 0.00013 0.00000 0.00013 0.00013 2.25002 A1 2.08654 0.00024 0.00000 -0.00314 -0.00308 2.08346 A2 2.08543 0.00033 0.00000 0.01068 0.01075 2.09618 A3 2.08839 -0.00051 0.00000 -0.01187 -0.01218 2.07621 A4 2.10033 -0.00221 0.00000 -0.01679 -0.01667 2.08366 A5 2.05554 0.00607 0.00000 0.01704 0.01659 2.07212 A6 2.10154 -0.00353 0.00000 -0.00690 -0.00694 2.09460 A7 2.08289 0.00301 0.00000 0.01998 0.01971 2.10260 A8 2.10093 -0.00284 0.00000 -0.00807 -0.00880 2.09213 A9 1.65069 -0.00273 0.00000 -0.00855 -0.00823 1.64245 A10 2.02588 -0.00048 0.00000 0.00013 0.00067 2.02655 A11 1.73079 -0.00179 0.00000 -0.03695 -0.03678 1.69401 A12 1.69118 0.00531 0.00000 0.01536 0.01514 1.70632 A13 1.96597 -0.00266 0.00000 0.00030 -0.00179 1.96418 A14 1.95598 -0.00050 0.00000 -0.01162 -0.01080 1.94518 A15 1.85186 0.00189 0.00000 -0.00316 -0.00281 1.84905 A16 1.93055 0.00288 0.00000 0.02203 0.02266 1.95321 A17 1.89634 -0.00082 0.00000 -0.00585 -0.00523 1.89110 A18 1.85717 -0.00077 0.00000 -0.00311 -0.00346 1.85371 A19 1.97425 0.00003 0.00000 -0.00492 -0.00728 1.96697 A20 1.94867 -0.00010 0.00000 0.00193 0.00281 1.95148 A21 1.89473 -0.00081 0.00000 -0.00320 -0.00269 1.89204 A22 1.93926 0.00097 0.00000 0.00941 0.01004 1.94930 A23 1.84019 -0.00028 0.00000 0.00326 0.00408 1.84427 A24 1.85918 0.00013 0.00000 -0.00700 -0.00737 1.85180 A25 2.05957 0.00022 0.00000 0.02171 0.02119 2.08076 A26 2.10526 -0.00018 0.00000 -0.01539 -0.01542 2.08984 A27 1.63701 -0.00025 0.00000 0.01465 0.01522 1.65223 A28 2.03421 -0.00030 0.00000 -0.00963 -0.00898 2.02523 A29 1.74992 0.00285 0.00000 -0.01279 -0.01366 1.73626 A30 1.71151 -0.00194 0.00000 0.00546 0.00547 1.71698 A31 1.90898 0.00224 0.00000 0.01508 0.01192 1.92090 A32 1.88701 -0.00356 0.00000 -0.01496 -0.01549 1.87152 A33 1.57643 0.00175 0.00000 -0.02341 -0.02312 1.55331 A34 1.69292 0.00265 0.00000 -0.03215 -0.03108 1.66184 A35 2.23263 -0.00102 0.00000 -0.01279 -0.01332 2.21931 A36 1.89384 -0.00228 0.00000 0.00184 -0.00071 1.89312 A37 2.04517 0.00325 0.00000 0.04841 0.04830 2.09346 A38 1.87525 -0.00195 0.00000 0.00479 0.00445 1.87969 A39 1.55903 -0.00045 0.00000 0.04554 0.04601 1.60505 A40 1.64394 0.00307 0.00000 0.02612 0.02709 1.67103 A41 2.21126 0.00046 0.00000 -0.00478 -0.00548 2.20577 A42 1.88463 -0.00041 0.00000 -0.00181 -0.00371 1.88093 A43 2.11384 -0.00022 0.00000 -0.02661 -0.02794 2.08590 A44 1.84678 0.00076 0.00000 0.01569 0.01199 1.85877 A45 2.14435 -0.00128 0.00000 -0.01225 -0.01131 2.13304 A46 2.29170 0.00053 0.00000 -0.00185 -0.00086 2.29083 A47 1.85128 0.00054 0.00000 0.00817 0.00696 1.85824 A48 2.13488 -0.00014 0.00000 0.00149 0.00209 2.13697 A49 2.29688 -0.00038 0.00000 -0.00960 -0.00899 2.28788 D1 0.00346 0.00003 0.00000 -0.00425 -0.00435 -0.00088 D2 2.90410 0.00109 0.00000 -0.03565 -0.03557 2.86853 D3 -2.90910 -0.00028 0.00000 0.01576 0.01535 -2.89375 D4 -0.00846 0.00078 0.00000 -0.01564 -0.01588 -0.02433 D5 0.06666 -0.00047 0.00000 -0.03104 -0.03122 0.03544 D6 2.79021 -0.00141 0.00000 0.00164 0.00182 2.79203 D7 -1.73451 0.00261 0.00000 0.01290 0.01289 -1.72162 D8 2.97937 -0.00017 0.00000 -0.05286 -0.05291 2.92645 D9 -0.58027 -0.00111 0.00000 -0.02018 -0.01988 -0.60014 D10 1.17819 0.00291 0.00000 -0.00892 -0.00880 1.16939 D11 0.64692 -0.00053 0.00000 -0.01719 -0.01768 0.62924 D12 -2.93846 -0.00124 0.00000 -0.02760 -0.02773 -2.96620 D13 -1.16367 -0.00371 0.00000 -0.01504 -0.01510 -1.17877 D14 -2.73580 0.00072 0.00000 -0.05004 -0.05048 -2.78627 D15 -0.03800 0.00001 0.00000 -0.06045 -0.06053 -0.09852 D16 1.73680 -0.00246 0.00000 -0.04789 -0.04790 1.68890 D17 0.49177 -0.00128 0.00000 0.08915 0.08927 0.58104 D18 2.68218 0.00007 0.00000 0.10969 0.10961 2.79179 D19 -1.58094 0.00000 0.00000 0.09811 0.09839 -1.48255 D20 -3.05479 -0.00136 0.00000 0.12548 0.12544 -2.92935 D21 -0.86439 -0.00001 0.00000 0.14602 0.14579 -0.71860 D22 1.15569 -0.00008 0.00000 0.13445 0.13456 1.29025 D23 -1.24384 -0.00069 0.00000 0.09158 0.09173 -1.15211 D24 0.94656 0.00066 0.00000 0.11212 0.11207 1.05864 D25 2.96663 0.00059 0.00000 0.10055 0.10085 3.06748 D26 -0.99594 0.00259 0.00000 0.02054 0.01998 -0.97596 D27 1.28044 0.00122 0.00000 -0.00786 -0.00783 1.27261 D28 -2.95294 0.00494 0.00000 0.03547 0.03647 -2.91647 D29 -3.10291 0.00047 0.00000 0.00895 0.00794 -3.09497 D30 -0.82654 -0.00090 0.00000 -0.01945 -0.01987 -0.84641 D31 1.22327 0.00281 0.00000 0.02388 0.02443 1.24770 D32 1.12246 0.00005 0.00000 0.01325 0.01190 1.13436 D33 -2.88435 -0.00132 0.00000 -0.01516 -0.01591 -2.90026 D34 -0.83454 0.00240 0.00000 0.02818 0.02839 -0.80615 D35 0.11418 -0.00143 0.00000 -0.12061 -0.12022 -0.00604 D36 2.31704 -0.00018 0.00000 -0.11026 -0.11022 2.20682 D37 -1.92179 -0.00058 0.00000 -0.11967 -0.11927 -2.04106 D38 -2.08995 -0.00100 0.00000 -0.12287 -0.12253 -2.21248 D39 0.11290 0.00025 0.00000 -0.11251 -0.11253 0.00038 D40 2.15726 -0.00015 0.00000 -0.12193 -0.12157 2.03569 D41 2.16072 -0.00121 0.00000 -0.12810 -0.12807 2.03264 D42 -1.91961 0.00004 0.00000 -0.11775 -0.11807 -2.03768 D43 0.12474 -0.00036 0.00000 -0.12717 -0.12711 -0.00237 D44 -0.67033 0.00076 0.00000 0.09303 0.09317 -0.57716 D45 2.89706 0.00141 0.00000 0.10491 0.10487 3.00193 D46 1.07377 0.00216 0.00000 0.10881 0.10887 1.18265 D47 -2.87819 0.00008 0.00000 0.08666 0.08701 -2.79118 D48 0.68920 0.00073 0.00000 0.09854 0.09871 0.78791 D49 -1.13408 0.00148 0.00000 0.10244 0.10271 -1.03137 D50 1.39758 -0.00039 0.00000 0.08852 0.08851 1.48609 D51 -1.31821 0.00026 0.00000 0.10041 0.10021 -1.21800 D52 -3.14150 0.00101 0.00000 0.10431 0.10421 -3.03728 D53 1.02966 -0.00057 0.00000 0.01511 0.01575 1.04542 D54 -1.21334 -0.00043 0.00000 0.00126 0.00134 -1.21200 D55 2.95535 -0.00027 0.00000 0.02357 0.02276 2.97811 D56 -1.05349 -0.00124 0.00000 -0.00861 -0.00729 -1.06077 D57 2.98669 -0.00111 0.00000 -0.02246 -0.02170 2.96499 D58 0.87220 -0.00094 0.00000 -0.00015 -0.00027 0.87193 D59 -3.13002 -0.00113 0.00000 0.00329 0.00416 -3.12587 D60 0.91015 -0.00099 0.00000 -0.01056 -0.01026 0.89990 D61 -1.20434 -0.00083 0.00000 0.01176 0.01117 -1.19317 D62 0.26798 -0.00249 0.00000 -0.14125 -0.14235 0.12563 D63 -2.84782 -0.00290 0.00000 -0.19871 -0.19976 -3.04759 D64 -0.24463 0.00263 0.00000 0.08870 0.08903 -0.15560 D65 2.91338 0.00163 0.00000 0.08545 0.08586 2.99924 D66 -0.02283 0.00190 0.00000 -0.01910 -0.01899 -0.04182 D67 1.76855 -0.00011 0.00000 0.04357 0.04397 1.81252 D68 -1.77718 -0.00062 0.00000 -0.04947 -0.04964 -1.82681 D69 -1.85914 0.00323 0.00000 0.03372 0.03284 -1.82630 D70 -0.06776 0.00122 0.00000 0.09638 0.09580 0.02804 D71 2.66970 0.00071 0.00000 0.00335 0.00219 2.67189 D72 1.79518 0.00243 0.00000 -0.06124 -0.06083 1.73435 D73 -2.69663 0.00042 0.00000 0.00143 0.00213 -2.69450 D74 0.04083 -0.00009 0.00000 -0.09161 -0.09147 -0.05065 D75 1.76268 -0.00137 0.00000 0.11704 0.11671 1.87939 D76 -1.40776 -0.00095 0.00000 0.18111 0.18114 -1.22661 D77 -0.18872 0.00202 0.00000 0.14599 0.14605 -0.04267 D78 2.92403 0.00244 0.00000 0.21006 0.21049 3.13452 D79 -2.88026 0.00252 0.00000 0.08132 0.07960 -2.80066 D80 0.23249 0.00294 0.00000 0.14540 0.14403 0.37652 D81 -1.79618 -0.00068 0.00000 -0.00934 -0.00918 -1.80536 D82 1.32685 0.00046 0.00000 -0.00549 -0.00546 1.32140 D83 0.12132 -0.00171 0.00000 0.00514 0.00498 0.12630 D84 -3.03884 -0.00057 0.00000 0.00899 0.00871 -3.03013 D85 2.88576 -0.00199 0.00000 -0.07609 -0.07535 2.81040 D86 -0.27440 -0.00085 0.00000 -0.07224 -0.07163 -0.34603 Item Value Threshold Converged? Maximum Force 0.039396 0.000450 NO RMS Force 0.003862 0.000300 NO Maximum Displacement 0.341532 0.001800 NO RMS Displacement 0.063542 0.001200 NO Predicted change in Energy=-5.709378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183136 -0.744404 -0.692679 2 1 0 2.774346 -1.254805 -1.428760 3 6 0 2.137371 0.653095 -0.698467 4 1 0 2.694677 1.195163 -1.438284 5 6 0 1.257303 -1.436578 0.047393 6 1 0 1.140109 -2.496212 -0.080451 7 6 0 0.757432 -0.862830 1.360583 8 6 0 0.685656 0.695841 1.343554 9 6 0 1.139672 1.289216 0.020724 10 1 0 0.987392 2.345873 -0.099138 11 1 0 -0.182466 -1.306214 1.652803 12 1 0 1.480487 -1.163298 2.111506 13 1 0 -0.291057 1.055226 1.627351 14 1 0 1.375029 1.078542 2.088221 15 8 0 -2.116406 -0.095292 0.232808 16 6 0 -0.514213 -0.796379 -1.265162 17 6 0 -0.521949 0.568715 -1.296364 18 1 0 -0.165612 -1.453759 -2.023796 19 1 0 -0.198806 1.183167 -2.102090 20 6 0 -1.553070 -1.248471 -0.318360 21 8 0 -1.894252 -2.341570 0.010470 22 6 0 -1.622214 1.035710 -0.416288 23 8 0 -2.058570 2.126125 -0.220693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073244 0.000000 3 C 1.398260 2.139894 0.000000 4 H 2.139981 2.451281 1.073199 0.000000 5 C 1.372580 2.124497 2.386956 3.346541 0.000000 6 H 2.128746 2.455557 3.360745 4.229260 1.073733 7 C 2.502507 3.464393 2.905503 3.977676 1.517737 8 C 2.909124 3.981630 2.505824 3.467580 2.560084 9 C 2.394446 3.353388 1.384663 2.134383 2.728461 10 H 3.366290 4.233909 2.132404 2.456068 3.794899 11 H 3.378312 4.270996 3.840444 4.908122 2.160387 12 H 2.921068 3.770402 3.409799 4.431433 2.094053 13 H 3.839640 4.906399 3.386503 4.281624 3.332083 14 H 3.421925 4.446544 2.920240 3.767136 3.241090 15 O 4.445665 5.293839 4.418367 5.253983 3.635291 16 C 2.757922 3.324386 3.074575 3.780633 2.295850 17 C 3.066953 3.769391 2.727009 3.280131 2.998770 18 H 2.791357 3.006160 3.391026 3.942190 2.512927 19 H 3.372777 3.903424 2.776483 2.968674 3.688305 20 C 3.788593 4.467612 4.168907 5.026821 2.840309 21 O 4.435139 5.004823 5.071942 5.972072 3.279128 22 C 4.210212 5.059772 3.789524 4.439082 3.823457 23 O 5.143421 6.020564 4.472584 4.994254 4.874396 6 7 8 9 10 6 H 0.000000 7 C 2.211551 0.000000 8 C 3.524702 1.560416 0.000000 9 C 3.786780 2.563714 1.519244 0.000000 10 H 4.844529 3.532626 2.212467 1.074282 0.000000 11 H 2.483841 1.079533 2.203973 3.338860 4.216113 12 H 2.587894 1.084885 2.162847 3.240733 4.176646 13 H 4.192557 2.202142 1.078733 2.164021 2.506186 14 H 4.187743 2.163286 1.084538 2.091488 2.557525 15 O 4.058008 3.181184 3.116280 3.544557 3.962705 16 C 2.651368 2.918224 3.236017 2.956103 3.672625 17 C 3.692513 3.278033 2.905794 2.239381 2.621021 18 H 2.562850 3.557418 4.084664 3.661658 4.412587 19 H 4.406534 4.134077 3.590574 2.511794 2.602069 20 C 2.977695 2.882011 3.399148 3.715601 4.406962 21 O 3.039659 3.322786 4.202250 4.731533 5.503455 22 C 4.496407 3.524831 2.922125 2.807713 2.937201 23 O 5.622918 4.400472 3.467471 3.314732 3.056296 11 12 13 14 15 11 H 0.000000 12 H 1.730967 0.000000 13 H 2.364072 2.880038 0.000000 14 H 2.881396 2.244439 1.728810 0.000000 15 O 2.687534 4.196163 2.569113 4.124386 0.000000 16 C 2.980689 3.938952 3.441638 4.281324 2.302706 17 C 3.511153 4.315460 2.972897 3.913293 2.306852 18 H 3.679596 4.460351 4.431886 5.069004 3.277695 19 H 4.505164 5.106889 3.732775 4.477344 3.280761 20 C 2.401536 3.887669 3.268867 4.447514 1.396766 21 O 2.588326 4.146269 4.089348 5.167438 2.268160 22 C 3.440729 4.566413 2.439020 3.906131 1.394531 23 O 4.337131 5.365107 2.772399 4.268268 2.267973 16 17 18 19 20 16 C 0.000000 17 C 1.365472 0.000000 18 H 1.062637 2.178654 0.000000 19 H 2.172218 1.063563 2.638297 0.000000 20 C 1.476497 2.306918 2.208097 3.305841 0.000000 21 O 2.432974 3.472865 2.813298 4.445359 1.191386 22 C 2.303215 1.484319 3.302003 2.211280 2.287324 23 O 3.466551 2.437991 4.432836 2.808477 3.413644 21 22 23 21 O 0.000000 22 C 3.414988 0.000000 23 O 4.476688 1.190659 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349144 -0.524078 -0.684183 2 1 0 2.935571 -0.966029 -1.466894 3 6 0 2.248683 0.868333 -0.605238 4 1 0 2.760036 1.475005 -1.327889 5 6 0 1.475611 -1.295561 0.040890 6 1 0 1.395782 -2.349829 -0.146323 7 6 0 0.996705 -0.820380 1.400441 8 6 0 0.863609 0.732386 1.478567 9 6 0 1.250834 1.420046 0.180382 10 1 0 1.053593 2.474785 0.128395 11 1 0 0.084841 -1.318136 1.693924 12 1 0 1.754988 -1.134350 2.109951 13 1 0 -0.116640 1.034342 1.812630 14 1 0 1.561375 1.098833 2.223592 15 8 0 -1.940077 -0.106490 0.407666 16 6 0 -0.361315 -0.652815 -1.177104 17 6 0 -0.423356 0.710311 -1.126596 18 1 0 -0.012177 -1.249977 -1.983761 19 1 0 -0.150836 1.383455 -1.903627 20 6 0 -1.350375 -1.201519 -0.228036 21 8 0 -1.637738 -2.324988 0.045167 22 6 0 -1.511801 1.079741 -0.187442 23 8 0 -1.983806 2.138117 0.085908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023359 0.9036289 0.6892155 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7684522033 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998362 -0.025807 0.002509 -0.050997 Ang= -6.56 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.602993880 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003374571 -0.001382753 0.002352792 2 1 0.000045529 -0.000026786 0.000197015 3 6 -0.010797399 0.004671791 0.005177578 4 1 0.000294282 0.000300424 0.000699496 5 6 0.000335291 0.002170242 -0.002622205 6 1 0.001422013 -0.000173438 0.000488451 7 6 0.000830639 0.000650904 0.000313375 8 6 0.000675326 0.000500808 0.000145032 9 6 0.010977508 -0.004870126 -0.005932839 10 1 -0.000417181 -0.000258135 -0.000296137 11 1 0.000735923 0.000241702 -0.000342738 12 1 0.000008861 -0.000061446 0.000134958 13 1 -0.000406072 -0.000675788 -0.000434424 14 1 0.000085727 -0.000251751 0.000262424 15 8 -0.002184351 0.000027305 -0.000794081 16 6 0.002717908 -0.008052819 0.000425625 17 6 -0.001654990 0.006072061 -0.000778092 18 1 0.000132440 0.000265465 -0.000587944 19 1 0.000138504 0.000207485 0.000152107 20 6 -0.000002968 0.000389024 0.000770010 21 8 -0.001031734 -0.000250635 -0.000449955 22 6 0.001078064 0.000340856 0.000532593 23 8 0.000391253 0.000165608 0.000586960 ------------------------------------------------------------------- Cartesian Forces: Max 0.010977508 RMS 0.002704913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011801977 RMS 0.001248683 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 12 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07344 -0.00345 0.00275 0.00809 0.01095 Eigenvalues --- 0.01352 0.01780 0.02034 0.02360 0.02688 Eigenvalues --- 0.02830 0.03004 0.03576 0.03623 0.04224 Eigenvalues --- 0.04404 0.04438 0.04534 0.04684 0.04930 Eigenvalues --- 0.05163 0.05429 0.05691 0.06013 0.07221 Eigenvalues --- 0.07512 0.07966 0.08167 0.09212 0.09410 Eigenvalues --- 0.11382 0.12199 0.12456 0.13050 0.14283 Eigenvalues --- 0.16519 0.17814 0.20875 0.21564 0.23622 Eigenvalues --- 0.24125 0.24700 0.24957 0.26168 0.30474 Eigenvalues --- 0.32805 0.35232 0.36907 0.37384 0.37623 Eigenvalues --- 0.37939 0.38136 0.38202 0.38345 0.38441 Eigenvalues --- 0.38483 0.40108 0.40249 0.43027 0.45200 Eigenvalues --- 0.63940 1.03349 1.04626 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D71 1 0.59828 0.56591 0.13717 -0.13273 0.12521 D11 D73 R5 D44 D9 1 -0.12442 -0.11659 -0.11655 0.11525 0.11326 RFO step: Lambda0=2.545699134D-05 Lambda=-3.74544324D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08973473 RMS(Int)= 0.00312246 Iteration 2 RMS(Cart)= 0.00420552 RMS(Int)= 0.00104786 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00104785 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02814 -0.00010 0.00000 -0.00042 -0.00042 2.02772 R2 2.64233 0.00097 0.00000 -0.00112 -0.00036 2.64197 R3 2.59380 -0.00450 0.00000 -0.03007 -0.02952 2.56428 R4 2.02805 -0.00018 0.00000 0.00005 0.00005 2.02810 R5 2.61663 -0.01180 0.00000 -0.07097 -0.07078 2.54585 R6 2.02906 -0.00004 0.00000 0.00078 0.00078 2.02984 R7 2.86811 -0.00077 0.00000 -0.00082 -0.00085 2.86725 R8 4.33853 -0.00015 0.00000 -0.10453 -0.10480 4.23373 R9 2.94876 -0.00091 0.00000 -0.00600 -0.00605 2.94271 R10 2.04002 -0.00083 0.00000 -0.00189 -0.00189 2.03813 R11 2.05014 0.00012 0.00000 0.00029 0.00029 2.05043 R12 2.87096 0.00000 0.00000 0.00177 0.00176 2.87271 R13 2.03851 0.00003 0.00000 0.00155 0.00155 2.04006 R14 2.04948 0.00015 0.00000 0.00023 0.00023 2.04971 R15 2.03010 -0.00016 0.00000 -0.00090 -0.00090 2.02919 R16 4.23182 -0.00009 0.00000 0.05055 0.05041 4.28223 R17 2.63951 0.00109 0.00000 -0.00351 -0.00415 2.63535 R18 2.63528 0.00082 0.00000 0.00796 0.00742 2.64270 R19 2.58037 0.00529 0.00000 0.03601 0.03600 2.61637 R20 2.00809 0.00030 0.00000 0.00242 0.00242 2.01051 R21 2.79018 0.00119 0.00000 0.01763 0.01777 2.80794 R22 2.00984 0.00005 0.00000 -0.00173 -0.00173 2.00812 R23 2.80496 0.00000 0.00000 -0.01408 -0.01378 2.79118 R24 2.25139 0.00040 0.00000 0.00004 0.00004 2.25143 R25 2.25002 0.00010 0.00000 0.00022 0.00022 2.25024 A1 2.08346 0.00005 0.00000 -0.00545 -0.00570 2.07776 A2 2.09618 -0.00020 0.00000 -0.00498 -0.00488 2.09129 A3 2.07621 0.00025 0.00000 0.01250 0.01243 2.08863 A4 2.08366 -0.00044 0.00000 0.00111 0.00105 2.08472 A5 2.07212 0.00174 0.00000 0.00022 -0.00046 2.07166 A6 2.09460 -0.00108 0.00000 0.00584 0.00596 2.10056 A7 2.10260 0.00081 0.00000 -0.02022 -0.02090 2.08170 A8 2.09213 -0.00129 0.00000 -0.01158 -0.01175 2.08038 A9 1.64245 -0.00114 0.00000 0.02367 0.02314 1.66559 A10 2.02655 0.00025 0.00000 0.01148 0.01081 2.03736 A11 1.69401 -0.00020 0.00000 0.02509 0.02677 1.72078 A12 1.70632 0.00202 0.00000 0.00501 0.00377 1.71009 A13 1.96418 -0.00041 0.00000 -0.01045 -0.01133 1.95285 A14 1.94518 -0.00028 0.00000 0.00738 0.00763 1.95280 A15 1.84905 0.00046 0.00000 0.00248 0.00276 1.85181 A16 1.95321 0.00067 0.00000 -0.00628 -0.00640 1.94682 A17 1.89110 -0.00035 0.00000 0.01051 0.01120 1.90231 A18 1.85371 -0.00008 0.00000 -0.00241 -0.00255 1.85116 A19 1.96697 -0.00002 0.00000 0.00453 0.00384 1.97081 A20 1.95148 -0.00020 0.00000 -0.00478 -0.00497 1.94652 A21 1.89204 -0.00034 0.00000 0.00070 0.00129 1.89332 A22 1.94930 0.00029 0.00000 -0.00625 -0.00597 1.94333 A23 1.84427 0.00004 0.00000 0.00420 0.00436 1.84862 A24 1.85180 0.00023 0.00000 0.00227 0.00217 1.85398 A25 2.08076 -0.00012 0.00000 0.01395 0.01381 2.09457 A26 2.08984 0.00028 0.00000 0.02102 0.02075 2.11059 A27 1.65223 -0.00059 0.00000 -0.04613 -0.04734 1.60489 A28 2.02523 -0.00012 0.00000 -0.01562 -0.01611 2.00912 A29 1.73626 0.00127 0.00000 0.00827 0.00796 1.74422 A30 1.71698 -0.00075 0.00000 -0.00445 -0.00270 1.71428 A31 1.92090 0.00076 0.00000 0.00094 0.00054 1.92144 A32 1.87152 -0.00130 0.00000 0.00467 0.00042 1.87194 A33 1.55331 0.00049 0.00000 -0.00624 -0.00367 1.54964 A34 1.66184 0.00186 0.00000 0.09137 0.09306 1.75490 A35 2.21931 -0.00006 0.00000 0.00180 0.00085 2.22016 A36 1.89312 -0.00085 0.00000 -0.02358 -0.02374 1.86938 A37 2.09346 0.00058 0.00000 -0.01233 -0.01469 2.07877 A38 1.87969 -0.00053 0.00000 -0.01891 -0.02348 1.85622 A39 1.60505 -0.00074 0.00000 0.02321 0.02543 1.63048 A40 1.67103 0.00109 0.00000 -0.07450 -0.07229 1.59874 A41 2.20577 0.00043 0.00000 -0.00732 -0.00784 2.19793 A42 1.88093 -0.00023 0.00000 0.01256 0.01183 1.89276 A43 2.08590 -0.00003 0.00000 0.02649 0.02573 2.11163 A44 1.85877 0.00011 0.00000 0.00732 0.00690 1.86567 A45 2.13304 -0.00042 0.00000 0.00110 0.00086 2.13390 A46 2.29083 0.00033 0.00000 -0.00701 -0.00727 2.28357 A47 1.85824 0.00039 0.00000 -0.00225 -0.00210 1.85614 A48 2.13697 -0.00026 0.00000 -0.00435 -0.00445 2.13253 A49 2.28788 -0.00013 0.00000 0.00657 0.00651 2.29439 D1 -0.00088 -0.00009 0.00000 -0.03452 -0.03462 -0.03551 D2 2.86853 0.00066 0.00000 -0.00451 -0.00564 2.86289 D3 -2.89375 -0.00052 0.00000 -0.04303 -0.04231 -2.93606 D4 -0.02433 0.00023 0.00000 -0.01302 -0.01333 -0.03766 D5 0.03544 0.00004 0.00000 0.04905 0.04848 0.08392 D6 2.79203 -0.00061 0.00000 -0.00907 -0.00837 2.78366 D7 -1.72162 0.00082 0.00000 0.00880 0.00743 -1.71419 D8 2.92645 0.00051 0.00000 0.05758 0.05613 2.98259 D9 -0.60014 -0.00014 0.00000 -0.00054 -0.00071 -0.60086 D10 1.16939 0.00129 0.00000 0.01733 0.01509 1.18448 D11 0.62924 -0.00023 0.00000 -0.01579 -0.01556 0.61368 D12 -2.96620 -0.00016 0.00000 0.02758 0.02907 -2.93713 D13 -1.17877 -0.00133 0.00000 -0.00104 0.00078 -1.17799 D14 -2.78627 0.00063 0.00000 0.01365 0.01290 -2.77337 D15 -0.09852 0.00070 0.00000 0.05702 0.05753 -0.04100 D16 1.68890 -0.00047 0.00000 0.02840 0.02924 1.71814 D17 0.58104 -0.00057 0.00000 0.03771 0.03786 0.61890 D18 2.79179 -0.00024 0.00000 0.02689 0.02639 2.81818 D19 -1.48255 -0.00021 0.00000 0.02913 0.02879 -1.45376 D20 -2.92935 -0.00105 0.00000 -0.02449 -0.02420 -2.95355 D21 -0.71860 -0.00072 0.00000 -0.03531 -0.03567 -0.75427 D22 1.29025 -0.00069 0.00000 -0.03307 -0.03327 1.25697 D23 -1.15211 -0.00015 0.00000 0.00953 0.01126 -1.14085 D24 1.05864 0.00019 0.00000 -0.00129 -0.00021 1.05843 D25 3.06748 0.00022 0.00000 0.00095 0.00219 3.06967 D26 -0.97596 0.00079 0.00000 0.14079 0.14173 -0.83423 D27 1.27261 0.00062 0.00000 0.14138 0.14133 1.41393 D28 -2.91647 0.00131 0.00000 0.13137 0.13119 -2.78529 D29 -3.09497 0.00022 0.00000 0.15293 0.15346 -2.94151 D30 -0.84641 0.00005 0.00000 0.15353 0.15306 -0.69335 D31 1.24770 0.00073 0.00000 0.14352 0.14292 1.39062 D32 1.13436 -0.00042 0.00000 0.13455 0.13523 1.26959 D33 -2.90026 -0.00059 0.00000 0.13514 0.13482 -2.76543 D34 -0.80615 0.00009 0.00000 0.12513 0.12468 -0.68147 D35 -0.00604 -0.00043 0.00000 -0.07047 -0.07048 -0.07652 D36 2.20682 -0.00022 0.00000 -0.07918 -0.07952 2.12730 D37 -2.04106 -0.00026 0.00000 -0.07872 -0.07893 -2.11998 D38 -2.21248 -0.00026 0.00000 -0.06691 -0.06659 -2.27907 D39 0.00038 -0.00005 0.00000 -0.07562 -0.07563 -0.07525 D40 2.03569 -0.00009 0.00000 -0.07515 -0.07504 1.96065 D41 2.03264 -0.00033 0.00000 -0.06685 -0.06667 1.96597 D42 -2.03768 -0.00012 0.00000 -0.07556 -0.07572 -2.11340 D43 -0.00237 -0.00016 0.00000 -0.07510 -0.07512 -0.07749 D44 -0.57716 0.00037 0.00000 0.05788 0.05789 -0.51927 D45 3.00193 0.00020 0.00000 0.00711 0.00689 3.00882 D46 1.18265 0.00040 0.00000 0.01234 0.01049 1.19314 D47 -2.79118 0.00042 0.00000 0.06581 0.06639 -2.72479 D48 0.78791 0.00025 0.00000 0.01504 0.01539 0.80330 D49 -1.03137 0.00045 0.00000 0.02027 0.01899 -1.01238 D50 1.48609 -0.00002 0.00000 0.06382 0.06431 1.55040 D51 -1.21800 -0.00019 0.00000 0.01305 0.01331 -1.20469 D52 -3.03728 0.00001 0.00000 0.01828 0.01691 -3.02037 D53 1.04542 -0.00010 0.00000 0.13791 0.13639 1.18181 D54 -1.21200 -0.00008 0.00000 0.14147 0.14121 -1.07079 D55 2.97811 -0.00005 0.00000 0.11882 0.11939 3.09750 D56 -1.06077 -0.00008 0.00000 0.13309 0.13190 -0.92888 D57 2.96499 -0.00006 0.00000 0.13665 0.13671 3.10171 D58 0.87193 -0.00003 0.00000 0.11400 0.11489 0.98682 D59 -3.12587 -0.00007 0.00000 0.14850 0.14745 -2.97842 D60 0.89990 -0.00005 0.00000 0.15205 0.15226 1.05216 D61 -1.19317 -0.00003 0.00000 0.12941 0.13044 -1.06273 D62 0.12563 -0.00057 0.00000 0.05438 0.05349 0.17912 D63 -3.04759 -0.00014 0.00000 0.09572 0.09452 -2.95306 D64 -0.15560 0.00098 0.00000 -0.03249 -0.03122 -0.18682 D65 2.99924 0.00038 0.00000 -0.03062 -0.02897 2.97027 D66 -0.04182 0.00050 0.00000 -0.14499 -0.14428 -0.18610 D67 1.81252 -0.00072 0.00000 -0.13377 -0.13419 1.67833 D68 -1.82681 -0.00042 0.00000 -0.05884 -0.05901 -1.88583 D69 -1.82630 0.00097 0.00000 -0.14140 -0.14011 -1.96641 D70 0.02804 -0.00026 0.00000 -0.13017 -0.13002 -0.10198 D71 2.67189 0.00005 0.00000 -0.05525 -0.05484 2.61705 D72 1.73435 0.00173 0.00000 -0.04962 -0.04898 1.68537 D73 -2.69450 0.00051 0.00000 -0.03839 -0.03889 -2.73339 D74 -0.05065 0.00081 0.00000 0.03653 0.03628 -0.01436 D75 1.87939 -0.00102 0.00000 -0.02126 -0.02458 1.85481 D76 -1.22661 -0.00148 0.00000 -0.06804 -0.07068 -1.29730 D77 -0.04267 -0.00015 0.00000 -0.05666 -0.05555 -0.09821 D78 3.13452 -0.00062 0.00000 -0.10344 -0.10166 3.03286 D79 -2.80066 0.00069 0.00000 0.02308 0.02220 -2.77846 D80 0.37652 0.00023 0.00000 -0.02370 -0.02390 0.35262 D81 -1.80536 -0.00097 0.00000 0.04178 0.04463 -1.76073 D82 1.32140 -0.00030 0.00000 0.03956 0.04196 1.36336 D83 0.12630 -0.00117 0.00000 -0.00401 -0.00498 0.12132 D84 -3.03013 -0.00051 0.00000 -0.00623 -0.00764 -3.03778 D85 2.81040 -0.00074 0.00000 0.05384 0.05476 2.86516 D86 -0.34603 -0.00007 0.00000 0.05162 0.05209 -0.29394 Item Value Threshold Converged? Maximum Force 0.011802 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.320110 0.001800 NO RMS Displacement 0.089719 0.001200 NO Predicted change in Energy=-2.287855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.162709 -0.685275 -0.717285 2 1 0 2.753924 -1.150553 -1.482373 3 6 0 2.089265 0.710083 -0.670609 4 1 0 2.649412 1.291827 -1.377448 5 6 0 1.285338 -1.428556 0.003191 6 1 0 1.248856 -2.491321 -0.148428 7 6 0 0.810739 -0.914535 1.349554 8 6 0 0.655675 0.634921 1.357612 9 6 0 1.113127 1.282411 0.060529 10 1 0 0.904510 2.332436 -0.023016 11 1 0 -0.094618 -1.404855 1.670711 12 1 0 1.575309 -1.196666 2.065898 13 1 0 -0.351141 0.930964 1.610822 14 1 0 1.295175 1.040401 2.134214 15 8 0 -2.086179 0.037416 0.245507 16 6 0 -0.515592 -0.856666 -1.200535 17 6 0 -0.492924 0.520147 -1.344666 18 1 0 -0.234718 -1.584000 -1.924422 19 1 0 -0.106113 1.053589 -2.178357 20 6 0 -1.600055 -1.177472 -0.236729 21 8 0 -2.046449 -2.225124 0.113417 22 6 0 -1.561147 1.095876 -0.502617 23 8 0 -1.961108 2.211810 -0.390088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073023 0.000000 3 C 1.398069 2.136047 0.000000 4 H 2.140473 2.446866 1.073225 0.000000 5 C 1.356958 2.107352 2.382033 3.341759 0.000000 6 H 2.102506 2.417085 3.350813 4.217139 1.074145 7 C 2.480364 3.442598 2.890514 3.960466 1.517286 8 C 2.884314 3.956777 2.484856 3.447763 2.547326 9 C 2.361865 3.315430 1.347207 2.104291 2.717037 10 H 3.342403 4.204910 2.110699 2.441728 3.780315 11 H 3.363904 4.256853 3.837198 4.908469 2.164593 12 H 2.890098 3.739182 3.374657 4.382114 2.095857 13 H 3.788371 4.852010 3.348029 4.250094 3.290878 14 H 3.444070 4.473023 2.933721 3.772127 3.261458 15 O 4.416141 5.274792 4.327364 5.160751 3.684415 16 C 2.726941 3.294775 3.085581 3.829436 2.240394 17 C 2.983126 3.654070 2.675468 3.235868 2.962496 18 H 2.830644 3.052092 3.497965 4.109473 2.459761 19 H 3.210286 3.677288 2.685328 2.879433 3.585573 20 C 3.825126 4.528740 4.166797 5.045458 2.906216 21 O 4.558313 5.171541 5.131693 6.053325 3.427459 22 C 4.133483 4.962479 3.674584 4.304943 3.838108 23 O 5.050350 5.893225 4.328903 4.803972 4.893501 6 7 8 9 10 6 H 0.000000 7 C 2.218592 0.000000 8 C 3.520427 1.557217 0.000000 9 C 3.781949 2.565072 1.520174 0.000000 10 H 4.837658 3.526409 2.202183 1.073804 0.000000 11 H 2.508903 1.078530 2.195827 3.357489 4.223069 12 H 2.585719 1.085041 2.168434 3.221946 4.155489 13 H 4.167372 2.196382 1.079553 2.161250 2.492029 14 H 4.205432 2.161514 1.084659 2.095681 2.544724 15 O 4.203826 3.243033 3.018534 3.437992 3.779343 16 C 2.625320 2.874971 3.184465 2.969624 3.684239 17 C 3.678821 3.319137 2.938496 2.266059 2.642720 18 H 2.485635 3.501440 4.060561 3.738052 4.500184 19 H 4.303829 4.142498 3.641247 2.559594 2.702277 20 C 3.138517 2.897819 3.303787 3.674336 4.317172 21 O 3.316392 3.377751 4.126664 4.721072 5.431218 22 C 4.570508 3.619134 2.930397 2.739283 2.799743 23 O 5.699273 4.525873 3.519743 3.243110 2.891549 11 12 13 14 15 11 H 0.000000 12 H 1.728633 0.000000 13 H 2.350626 2.906048 0.000000 14 H 2.850550 2.255573 1.730975 0.000000 15 O 2.842123 4.271215 2.381778 4.000843 0.000000 16 C 2.953267 3.893206 3.335625 4.242440 2.314555 17 C 3.599553 4.342463 2.987270 3.945957 2.302203 18 H 3.602319 4.398736 4.340109 5.069574 3.281080 19 H 4.567209 5.089649 3.799072 4.534540 3.290650 20 C 2.440567 3.922422 3.068995 4.350022 1.394569 21 O 2.628241 4.241113 3.882935 5.090553 2.266741 22 C 3.623218 4.657292 2.440887 3.887741 1.398457 23 O 4.561901 5.491432 2.869878 4.283420 2.268835 16 17 18 19 20 16 C 0.000000 17 C 1.384523 0.000000 18 H 1.063915 2.197776 0.000000 19 H 2.184693 1.062649 2.652903 0.000000 20 C 1.485900 2.309800 2.208555 3.313520 0.000000 21 O 2.437759 3.475048 2.801107 4.446020 1.191404 22 C 2.322218 1.477028 3.310993 2.219688 2.289175 23 O 3.487390 2.434853 4.443285 2.824958 3.411908 21 22 23 21 O 0.000000 22 C 3.412338 0.000000 23 O 4.466227 1.190774 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330588 -0.405711 -0.749487 2 1 0 2.914255 -0.735415 -1.587345 3 6 0 2.184670 0.965914 -0.521566 4 1 0 2.683777 1.663889 -1.166187 5 6 0 1.524154 -1.283826 -0.101479 6 1 0 1.538366 -2.319225 -0.387021 7 6 0 1.077841 -0.972513 1.314871 8 6 0 0.840688 0.551845 1.527036 9 6 0 1.209851 1.383530 0.309272 10 1 0 0.942222 2.421771 0.368296 11 1 0 0.213757 -1.551299 1.600514 12 1 0 1.884848 -1.297944 1.963059 13 1 0 -0.169390 0.754463 1.849717 14 1 0 1.488624 0.892453 2.327442 15 8 0 -1.908231 -0.058802 0.439787 16 6 0 -0.352147 -0.670146 -1.160845 17 6 0 -0.408927 0.712814 -1.127642 18 1 0 -0.062450 -1.282612 -1.981136 19 1 0 -0.085337 1.368902 -1.898396 20 6 0 -1.377890 -1.172679 -0.210473 21 8 0 -1.753099 -2.280349 0.016970 22 6 0 -1.471301 1.114428 -0.183355 23 8 0 -1.925400 2.182036 0.084877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2043004 0.9084762 0.6918513 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.3993240907 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.71D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 -0.024496 -0.002898 0.002659 Ang= -2.84 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601157380 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011649910 0.003098365 -0.006649767 2 1 0.000891094 0.000152405 0.000008178 3 6 0.016283346 -0.009166380 -0.012568796 4 1 -0.000653967 -0.000471128 -0.001013591 5 6 -0.005857160 -0.007266875 0.006509169 6 1 -0.001119404 -0.000024662 0.001161391 7 6 0.000232700 0.000186197 0.000896045 8 6 -0.002517495 0.001364139 0.001583148 9 6 -0.013971640 0.010735130 0.013755627 10 1 0.000897877 0.000479905 -0.000809072 11 1 -0.000627049 -0.000829915 -0.001037288 12 1 0.000331458 0.000904733 -0.000015653 13 1 0.001348384 -0.001433630 0.000214087 14 1 0.000350566 0.000439402 -0.000536009 15 8 -0.003555869 0.000412825 -0.002188738 16 6 -0.003227556 0.011877659 -0.000705635 17 6 -0.001445092 -0.012230926 0.002490276 18 1 0.000336098 0.001516777 -0.000922430 19 1 -0.001004410 0.001644137 0.000428407 20 6 0.000820262 -0.001221555 -0.002445001 21 8 0.001476820 0.000526141 0.001774708 22 6 -0.001310157 -0.001708421 -0.000703735 23 8 0.000671284 0.001015676 0.000774679 ------------------------------------------------------------------- Cartesian Forces: Max 0.016283346 RMS 0.004974479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021852229 RMS 0.002342902 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07325 -0.00007 0.00300 0.00855 0.01203 Eigenvalues --- 0.01438 0.01791 0.02032 0.02358 0.02683 Eigenvalues --- 0.02838 0.03002 0.03581 0.03624 0.04215 Eigenvalues --- 0.04414 0.04451 0.04549 0.04693 0.04930 Eigenvalues --- 0.05167 0.05410 0.05699 0.06029 0.07212 Eigenvalues --- 0.07523 0.07972 0.08168 0.09231 0.09404 Eigenvalues --- 0.11412 0.12294 0.12528 0.13107 0.14305 Eigenvalues --- 0.16521 0.17821 0.20855 0.21576 0.23618 Eigenvalues --- 0.24113 0.24703 0.24913 0.26190 0.30539 Eigenvalues --- 0.32768 0.36561 0.36938 0.37407 0.37583 Eigenvalues --- 0.37947 0.38135 0.38221 0.38345 0.38446 Eigenvalues --- 0.38500 0.40106 0.40257 0.43059 0.45273 Eigenvalues --- 0.63882 1.03347 1.04627 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D11 1 0.59669 0.56560 0.13663 -0.13353 -0.12576 D71 D44 D73 R5 D9 1 0.12481 0.11683 -0.11564 -0.11541 0.11309 RFO step: Lambda0=6.518997412D-06 Lambda=-4.02441070D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03291682 RMS(Int)= 0.00054757 Iteration 2 RMS(Cart)= 0.00069047 RMS(Int)= 0.00014587 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00014587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02772 0.00042 0.00000 0.00033 0.00033 2.02805 R2 2.64197 -0.00191 0.00000 -0.00162 -0.00156 2.64041 R3 2.56428 0.01252 0.00000 0.02969 0.02970 2.59398 R4 2.02810 0.00007 0.00000 -0.00028 -0.00028 2.02782 R5 2.54585 0.02185 0.00000 0.05649 0.05653 2.60238 R6 2.02984 -0.00010 0.00000 -0.00038 -0.00038 2.02946 R7 2.86725 0.00113 0.00000 0.00025 0.00027 2.86752 R8 4.23373 0.00483 0.00000 0.02870 0.02867 4.26240 R9 2.94271 0.00135 0.00000 0.00426 0.00424 2.94696 R10 2.03813 0.00059 0.00000 0.00286 0.00286 2.04098 R11 2.05043 -0.00001 0.00000 -0.00025 -0.00025 2.05018 R12 2.87271 0.00101 0.00000 -0.00181 -0.00185 2.87086 R13 2.04006 -0.00160 0.00000 -0.00302 -0.00302 2.03704 R14 2.04971 -0.00001 0.00000 -0.00004 -0.00004 2.04967 R15 2.02919 0.00036 0.00000 0.00033 0.00033 2.02953 R16 4.28223 0.00359 0.00000 0.00189 0.00189 4.28412 R17 2.63535 -0.00064 0.00000 0.00195 0.00182 2.63717 R18 2.64270 -0.00163 0.00000 -0.00226 -0.00224 2.64046 R19 2.61637 -0.00718 0.00000 -0.02322 -0.02319 2.59318 R20 2.01051 -0.00032 0.00000 -0.00005 -0.00005 2.01046 R21 2.80794 -0.00041 0.00000 -0.00266 -0.00276 2.80519 R22 2.00812 0.00012 0.00000 0.00071 0.00071 2.00883 R23 2.79118 0.00094 0.00000 0.00410 0.00424 2.79542 R24 2.25143 -0.00049 0.00000 -0.00032 -0.00032 2.25111 R25 2.25024 0.00080 0.00000 0.00059 0.00059 2.25083 A1 2.07776 0.00044 0.00000 0.00528 0.00529 2.08305 A2 2.09129 0.00133 0.00000 0.00592 0.00597 2.09726 A3 2.08863 -0.00196 0.00000 -0.01175 -0.01182 2.07682 A4 2.08472 0.00040 0.00000 0.00251 0.00252 2.08723 A5 2.07166 -0.00192 0.00000 0.00213 0.00208 2.07374 A6 2.10056 0.00140 0.00000 -0.00568 -0.00567 2.09489 A7 2.08170 -0.00179 0.00000 0.00755 0.00757 2.08927 A8 2.08038 0.00182 0.00000 0.00106 0.00110 2.08148 A9 1.66559 0.00150 0.00000 0.00333 0.00331 1.66890 A10 2.03736 -0.00011 0.00000 -0.00825 -0.00828 2.02907 A11 1.72078 0.00109 0.00000 -0.00330 -0.00314 1.71764 A12 1.71009 -0.00241 0.00000 -0.00076 -0.00099 1.70910 A13 1.95285 0.00169 0.00000 0.00879 0.00874 1.96159 A14 1.95280 -0.00083 0.00000 -0.01466 -0.01466 1.93814 A15 1.85181 -0.00067 0.00000 0.00093 0.00098 1.85279 A16 1.94682 -0.00083 0.00000 0.00388 0.00385 1.95067 A17 1.90231 -0.00005 0.00000 -0.00557 -0.00549 1.89682 A18 1.85116 0.00066 0.00000 0.00646 0.00645 1.85761 A19 1.97081 -0.00018 0.00000 -0.00346 -0.00356 1.96725 A20 1.94652 -0.00086 0.00000 -0.00575 -0.00581 1.94071 A21 1.89332 0.00064 0.00000 0.00263 0.00275 1.89607 A22 1.94333 0.00042 0.00000 0.00241 0.00245 1.94577 A23 1.84862 -0.00001 0.00000 0.00324 0.00324 1.85186 A24 1.85398 0.00007 0.00000 0.00183 0.00181 1.85579 A25 2.09457 0.00019 0.00000 -0.00104 -0.00094 2.09363 A26 2.11059 -0.00075 0.00000 -0.01061 -0.01067 2.09992 A27 1.60489 0.00058 0.00000 0.01760 0.01741 1.62230 A28 2.00912 0.00069 0.00000 0.00964 0.00962 2.01874 A29 1.74422 -0.00156 0.00000 -0.01767 -0.01764 1.72657 A30 1.71428 0.00056 0.00000 0.00376 0.00402 1.71830 A31 1.92144 -0.00223 0.00000 0.00149 0.00088 1.92232 A32 1.87194 0.00167 0.00000 0.00685 0.00650 1.87844 A33 1.54964 -0.00144 0.00000 0.00091 0.00116 1.55080 A34 1.75490 0.00010 0.00000 -0.01617 -0.01608 1.73882 A35 2.22016 0.00028 0.00000 -0.00773 -0.00771 2.21245 A36 1.86938 0.00011 0.00000 0.00760 0.00759 1.87698 A37 2.07877 -0.00053 0.00000 0.00351 0.00351 2.08228 A38 1.85622 0.00097 0.00000 0.00825 0.00757 1.86378 A39 1.63048 -0.00094 0.00000 -0.02668 -0.02635 1.60413 A40 1.59874 0.00055 0.00000 0.04253 0.04284 1.64158 A41 2.19793 0.00057 0.00000 0.00789 0.00789 2.20582 A42 1.89276 0.00055 0.00000 0.00152 0.00107 1.89383 A43 2.11163 -0.00138 0.00000 -0.01799 -0.01773 2.09390 A44 1.86567 0.00116 0.00000 -0.00031 -0.00088 1.86479 A45 2.13390 -0.00100 0.00000 -0.00236 -0.00212 2.13178 A46 2.28357 -0.00017 0.00000 0.00280 0.00304 2.28661 A47 1.85614 0.00056 0.00000 0.00085 0.00068 1.85682 A48 2.13253 -0.00002 0.00000 0.00141 0.00149 2.13402 A49 2.29439 -0.00054 0.00000 -0.00226 -0.00217 2.29222 D1 -0.03551 0.00044 0.00000 0.01606 0.01604 -0.01947 D2 2.86289 0.00006 0.00000 0.01049 0.01038 2.87327 D3 -2.93606 0.00113 0.00000 0.01774 0.01776 -2.91830 D4 -0.03766 0.00076 0.00000 0.01217 0.01210 -0.02557 D5 0.08392 0.00050 0.00000 -0.00999 -0.00998 0.07394 D6 2.78366 0.00026 0.00000 -0.01116 -0.01109 2.77257 D7 -1.71419 -0.00126 0.00000 -0.00984 -0.01004 -1.72423 D8 2.98259 -0.00033 0.00000 -0.01179 -0.01183 2.97076 D9 -0.60086 -0.00057 0.00000 -0.01296 -0.01295 -0.61380 D10 1.18448 -0.00209 0.00000 -0.01164 -0.01189 1.17259 D11 0.61368 -0.00039 0.00000 -0.00735 -0.00734 0.60634 D12 -2.93713 0.00014 0.00000 -0.01081 -0.01069 -2.94781 D13 -1.17799 0.00105 0.00000 0.00288 0.00296 -1.17503 D14 -2.77337 -0.00092 0.00000 -0.01179 -0.01185 -2.78522 D15 -0.04100 -0.00039 0.00000 -0.01524 -0.01519 -0.05619 D16 1.71814 0.00052 0.00000 -0.00156 -0.00155 1.71660 D17 0.61890 0.00162 0.00000 0.01599 0.01606 0.63496 D18 2.81818 0.00119 0.00000 0.01653 0.01647 2.83465 D19 -1.45376 0.00116 0.00000 0.01732 0.01728 -1.43648 D20 -2.95355 0.00096 0.00000 0.01871 0.01883 -2.93471 D21 -0.75427 0.00053 0.00000 0.01925 0.01924 -0.73502 D22 1.25697 0.00050 0.00000 0.02004 0.02005 1.27702 D23 -1.14085 0.00084 0.00000 0.01227 0.01250 -1.12836 D24 1.05843 0.00042 0.00000 0.01282 0.01290 1.07133 D25 3.06967 0.00039 0.00000 0.01361 0.01371 3.08338 D26 -0.83423 -0.00251 0.00000 -0.05076 -0.05076 -0.88499 D27 1.41393 -0.00239 0.00000 -0.05716 -0.05711 1.35682 D28 -2.78529 -0.00322 0.00000 -0.05470 -0.05455 -2.83983 D29 -2.94151 -0.00123 0.00000 -0.05865 -0.05870 -3.00021 D30 -0.69335 -0.00111 0.00000 -0.06506 -0.06505 -0.75840 D31 1.39062 -0.00194 0.00000 -0.06260 -0.06249 1.32813 D32 1.26959 -0.00078 0.00000 -0.04909 -0.04910 1.22049 D33 -2.76543 -0.00066 0.00000 -0.05549 -0.05545 -2.82088 D34 -0.68147 -0.00149 0.00000 -0.05303 -0.05289 -0.73435 D35 -0.07652 0.00055 0.00000 -0.00528 -0.00533 -0.08185 D36 2.12730 0.00028 0.00000 -0.00948 -0.00955 2.11774 D37 -2.11998 0.00026 0.00000 -0.00894 -0.00900 -2.12899 D38 -2.27907 0.00099 0.00000 0.00431 0.00433 -2.27474 D39 -0.07525 0.00071 0.00000 0.00011 0.00011 -0.07514 D40 1.96065 0.00069 0.00000 0.00065 0.00066 1.96131 D41 1.96597 0.00070 0.00000 -0.00243 -0.00242 1.96355 D42 -2.11340 0.00042 0.00000 -0.00663 -0.00664 -2.12004 D43 -0.07749 0.00040 0.00000 -0.00609 -0.00609 -0.08359 D44 -0.51927 -0.00044 0.00000 0.00556 0.00550 -0.51377 D45 3.00882 -0.00062 0.00000 0.01323 0.01314 3.02196 D46 1.19314 -0.00065 0.00000 0.01537 0.01511 1.20826 D47 -2.72479 0.00051 0.00000 0.01410 0.01415 -2.71064 D48 0.80330 0.00033 0.00000 0.02177 0.02178 0.82508 D49 -1.01238 0.00030 0.00000 0.02391 0.02376 -0.98861 D50 1.55040 0.00023 0.00000 0.00891 0.00894 1.55933 D51 -1.20469 0.00005 0.00000 0.01658 0.01657 -1.18812 D52 -3.02037 0.00002 0.00000 0.01872 0.01855 -3.00182 D53 1.18181 0.00008 0.00000 -0.04866 -0.04886 1.13295 D54 -1.07079 -0.00045 0.00000 -0.04847 -0.04861 -1.11941 D55 3.09750 0.00096 0.00000 -0.03226 -0.03213 3.06537 D56 -0.92888 -0.00003 0.00000 -0.04900 -0.04908 -0.97795 D57 3.10171 -0.00055 0.00000 -0.04880 -0.04883 3.05287 D58 0.98682 0.00086 0.00000 -0.03259 -0.03235 0.95447 D59 -2.97842 -0.00051 0.00000 -0.05563 -0.05574 -3.03416 D60 1.05216 -0.00103 0.00000 -0.05544 -0.05549 0.99667 D61 -1.06273 0.00037 0.00000 -0.03922 -0.03901 -1.10174 D62 0.17912 -0.00102 0.00000 -0.05897 -0.05900 0.12012 D63 -2.95306 -0.00067 0.00000 -0.07137 -0.07139 -3.02445 D64 -0.18682 0.00079 0.00000 0.04935 0.04947 -0.13736 D65 2.97027 0.00077 0.00000 0.04934 0.04943 3.01970 D66 -0.18610 -0.00023 0.00000 0.04736 0.04758 -0.13852 D67 1.67833 -0.00038 0.00000 0.02268 0.02269 1.70102 D68 -1.88583 -0.00139 0.00000 -0.00335 -0.00334 -1.88917 D69 -1.96641 0.00017 0.00000 0.04407 0.04430 -1.92211 D70 -0.10198 0.00002 0.00000 0.01939 0.01940 -0.08257 D71 2.61705 -0.00099 0.00000 -0.00663 -0.00662 2.61042 D72 1.68537 0.00063 0.00000 0.03519 0.03537 1.72073 D73 -2.73339 0.00048 0.00000 0.01050 0.01047 -2.72291 D74 -0.01436 -0.00053 0.00000 -0.01552 -0.01555 -0.02992 D75 1.85481 0.00271 0.00000 0.04853 0.04823 1.90305 D76 -1.29730 0.00232 0.00000 0.06234 0.06209 -1.23520 D77 -0.09821 0.00081 0.00000 0.04514 0.04527 -0.05294 D78 3.03286 0.00041 0.00000 0.05895 0.05913 3.09199 D79 -2.77846 0.00096 0.00000 0.04114 0.04114 -2.73732 D80 0.35262 0.00057 0.00000 0.05495 0.05500 0.40762 D81 -1.76073 -0.00119 0.00000 -0.04340 -0.04334 -1.80407 D82 1.36336 -0.00116 0.00000 -0.04333 -0.04325 1.32010 D83 0.12132 0.00011 0.00000 -0.01913 -0.01928 0.10204 D84 -3.03778 0.00014 0.00000 -0.01906 -0.01919 -3.05697 D85 2.86516 -0.00031 0.00000 -0.03650 -0.03638 2.82878 D86 -0.29394 -0.00028 0.00000 -0.03643 -0.03629 -0.33023 Item Value Threshold Converged? Maximum Force 0.021852 0.000450 NO RMS Force 0.002343 0.000300 NO Maximum Displacement 0.114502 0.001800 NO RMS Displacement 0.032875 0.001200 NO Predicted change in Energy=-2.229606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186253 -0.711012 -0.717719 2 1 0 2.780006 -1.194362 -1.469770 3 6 0 2.123920 0.684492 -0.686538 4 1 0 2.683426 1.255998 -1.401959 5 6 0 1.277015 -1.434127 0.013463 6 1 0 1.210201 -2.497392 -0.122040 7 6 0 0.807346 -0.897234 1.352772 8 6 0 0.662994 0.655533 1.352733 9 6 0 1.131878 1.288252 0.053593 10 1 0 0.948177 2.341943 -0.043477 11 1 0 -0.103746 -1.384138 1.667929 12 1 0 1.569110 -1.175369 2.073454 13 1 0 -0.344051 0.953319 1.595974 14 1 0 1.298050 1.062704 2.132060 15 8 0 -2.146771 -0.005713 0.211369 16 6 0 -0.519503 -0.831948 -1.210255 17 6 0 -0.510163 0.536143 -1.316656 18 1 0 -0.219960 -1.530581 -1.954595 19 1 0 -0.135837 1.102472 -2.134688 20 6 0 -1.600538 -1.199594 -0.261697 21 8 0 -1.998438 -2.264036 0.095631 22 6 0 -1.602041 1.079708 -0.479645 23 8 0 -2.003335 2.191798 -0.335057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073196 0.000000 3 C 1.397244 2.138690 0.000000 4 H 2.141144 2.453200 1.073077 0.000000 5 C 1.372675 2.125194 2.386587 3.349356 0.000000 6 H 2.121006 2.445108 3.358263 4.230429 1.073946 7 C 2.494594 3.456359 2.897242 3.967951 1.517429 8 C 2.911106 3.983764 2.508739 3.468578 2.556823 9 C 2.388239 3.346689 1.377122 2.127668 2.726539 10 H 3.362733 4.230291 2.131442 2.456795 3.790789 11 H 3.374687 4.265817 3.845158 4.915573 2.155518 12 H 2.896056 3.744471 3.374086 4.385401 2.096625 13 H 3.811248 4.875556 3.372390 4.271398 3.291214 14 H 3.472207 4.501524 2.961351 3.800779 3.274609 15 O 4.487287 5.339685 4.418305 5.246479 3.715083 16 C 2.752877 3.329482 3.092177 3.828188 2.255567 17 C 3.030640 3.720658 2.712462 3.274825 2.974085 18 H 2.826909 3.057432 3.465298 4.062029 2.474569 19 H 3.269347 3.770902 2.716312 2.916969 3.611792 20 C 3.845316 4.544076 4.195457 5.067788 2.900178 21 O 4.537077 5.140837 5.128299 6.045931 3.379955 22 C 4.196967 5.035283 3.752571 4.387137 3.853763 23 O 5.111300 5.969422 4.407919 4.896911 4.901989 6 7 8 9 10 6 H 0.000000 7 C 2.213112 0.000000 8 C 3.523539 1.559463 0.000000 9 C 3.790525 2.563111 1.519194 0.000000 10 H 4.847060 3.530101 2.207875 1.073981 0.000000 11 H 2.483904 1.080041 2.201703 3.357754 4.233099 12 H 2.587808 1.084908 2.166261 3.215655 4.151920 13 H 4.156282 2.193037 1.077953 2.160900 2.507176 14 H 4.214614 2.165512 1.084636 2.097263 2.547906 15 O 4.193910 3.290048 3.103988 3.528282 3.892960 16 C 2.636246 2.886849 3.190581 2.969784 3.686331 17 C 3.686339 3.303974 2.918251 2.267057 2.647386 18 H 2.517607 3.520677 4.061665 3.715656 4.473629 19 H 4.338386 4.129261 3.605550 2.535782 2.661679 20 C 3.099038 2.914762 3.342373 3.708757 4.368758 21 O 3.224469 3.364666 4.145770 4.734913 5.469638 22 C 4.564234 3.615412 2.944133 2.793232 2.878730 23 O 5.688646 4.504533 3.509709 3.285880 2.969677 11 12 13 14 15 11 H 0.000000 12 H 1.733921 0.000000 13 H 2.350878 2.901634 0.000000 14 H 2.857882 2.255190 1.730852 0.000000 15 O 2.862790 4.317780 2.467119 4.086241 0.000000 16 C 2.960018 3.906787 3.330598 4.250209 2.313369 17 C 3.572170 4.329606 2.947040 3.929446 2.303683 18 H 3.627345 4.421778 4.334940 5.072498 3.275549 19 H 4.543584 5.079750 3.739444 4.501417 3.282668 20 C 2.449061 3.937027 3.108816 4.387469 1.395533 21 O 2.614612 4.221892 3.916555 5.106964 2.266147 22 C 3.595483 4.654018 2.430373 3.902797 1.397273 23 O 4.517489 5.468190 2.831243 4.273250 2.268967 16 17 18 19 20 16 C 0.000000 17 C 1.372254 0.000000 18 H 1.063887 2.182322 0.000000 19 H 2.178016 1.063026 2.640545 0.000000 20 C 1.484440 2.305350 2.209401 3.309524 0.000000 21 O 2.437923 3.471386 2.811471 4.447132 1.191237 22 C 2.315191 1.479273 3.301399 2.211207 2.289699 23 O 3.480053 2.436041 4.433896 2.812979 3.416016 21 22 23 21 O 0.000000 22 C 3.415948 0.000000 23 O 4.476604 1.191086 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360776 -0.436821 -0.737416 2 1 0 2.950957 -0.802827 -1.555631 3 6 0 2.224757 0.941619 -0.553865 4 1 0 2.725455 1.616926 -1.220765 5 6 0 1.519838 -1.284395 -0.060158 6 1 0 1.505213 -2.329383 -0.307431 7 6 0 1.072670 -0.920348 1.343445 8 6 0 0.845184 0.612805 1.515538 9 6 0 1.230225 1.405536 0.278093 10 1 0 0.986646 2.451276 0.301156 11 1 0 0.201550 -1.489448 1.632866 12 1 0 1.874829 -1.229068 2.005455 13 1 0 -0.166553 0.824781 1.821213 14 1 0 1.486285 0.970897 2.313783 15 8 0 -1.965900 -0.084085 0.398895 16 6 0 -0.351170 -0.660131 -1.154327 17 6 0 -0.419368 0.709795 -1.112710 18 1 0 -0.042707 -1.257570 -1.978810 19 1 0 -0.107031 1.380199 -1.876273 20 6 0 -1.374467 -1.187737 -0.217280 21 8 0 -1.700878 -2.305148 0.035494 22 6 0 -1.506645 1.097954 -0.187826 23 8 0 -1.961403 2.163553 0.088545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2047665 0.8955259 0.6831418 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5536018524 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007524 0.001484 -0.003200 Ang= 0.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603148867 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001519172 -0.000586507 0.001010795 2 1 0.000165048 -0.000044842 0.000248462 3 6 -0.004506745 0.001728302 0.003447312 4 1 -0.000301973 0.000005844 -0.000136847 5 6 0.001534873 0.000663104 -0.001081317 6 1 -0.000154356 -0.000003923 0.000330180 7 6 -0.000107447 0.000064607 0.000196176 8 6 -0.000427418 -0.000430668 -0.000044111 9 6 0.003856271 -0.003128866 -0.003665893 10 1 0.000464691 0.000043688 -0.000708049 11 1 0.000453792 0.000394265 -0.000007370 12 1 0.000006745 0.000124260 0.000038681 13 1 -0.000065216 0.000074279 0.000353719 14 1 0.000143055 -0.000187985 -0.000074446 15 8 -0.000578268 0.000481077 -0.000533720 16 6 -0.000279650 -0.001336391 0.000115297 17 6 0.001462684 0.002320524 0.000657135 18 1 0.000482063 0.000589258 -0.000034982 19 1 -0.000866854 0.000376140 -0.000183078 20 6 -0.000321073 -0.000322397 -0.001297104 21 8 0.000698042 0.000057470 0.000726506 22 6 -0.000594593 -0.000794963 0.000438441 23 8 0.000455502 -0.000086275 0.000204213 ------------------------------------------------------------------- Cartesian Forces: Max 0.004506745 RMS 0.001200876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005628142 RMS 0.000559574 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07324 -0.00101 0.00202 0.00818 0.01013 Eigenvalues --- 0.01395 0.01778 0.02036 0.02358 0.02690 Eigenvalues --- 0.02837 0.03008 0.03580 0.03629 0.04217 Eigenvalues --- 0.04418 0.04473 0.04551 0.04695 0.04923 Eigenvalues --- 0.05153 0.05446 0.05699 0.06028 0.07253 Eigenvalues --- 0.07520 0.07973 0.08172 0.09259 0.09417 Eigenvalues --- 0.11437 0.12271 0.12528 0.13105 0.14320 Eigenvalues --- 0.16538 0.17830 0.20869 0.21607 0.23702 Eigenvalues --- 0.24121 0.24732 0.24963 0.26266 0.30633 Eigenvalues --- 0.32815 0.36878 0.37296 0.37621 0.37804 Eigenvalues --- 0.38020 0.38141 0.38284 0.38348 0.38451 Eigenvalues --- 0.38630 0.40108 0.40274 0.43140 0.45367 Eigenvalues --- 0.63923 1.03352 1.04628 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D11 1 0.59640 0.56722 0.13617 -0.13380 -0.12588 D71 D44 D73 R5 D9 1 0.12371 0.11755 -0.11707 -0.11386 0.11266 RFO step: Lambda0=1.043982532D-06 Lambda=-2.55436012D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12414679 RMS(Int)= 0.00611035 Iteration 2 RMS(Cart)= 0.00799939 RMS(Int)= 0.00218929 Iteration 3 RMS(Cart)= 0.00003025 RMS(Int)= 0.00218921 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00218921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 -0.00006 0.00000 -0.00046 -0.00046 2.02759 R2 2.64041 -0.00003 0.00000 0.00341 0.00327 2.64368 R3 2.59398 -0.00229 0.00000 -0.03334 -0.03358 2.56040 R4 2.02782 -0.00006 0.00000 0.00043 0.00043 2.02825 R5 2.60238 -0.00563 0.00000 -0.06732 -0.06722 2.53516 R6 2.02946 -0.00003 0.00000 -0.00045 -0.00045 2.02902 R7 2.86752 -0.00019 0.00000 0.00691 0.00764 2.87517 R8 4.26240 0.00006 0.00000 0.01099 0.01070 4.27311 R9 2.94696 -0.00078 0.00000 -0.00382 -0.00225 2.94470 R10 2.04098 -0.00056 0.00000 -0.00390 -0.00390 2.03709 R11 2.05018 0.00000 0.00000 -0.00026 -0.00026 2.04992 R12 2.87086 0.00042 0.00000 0.00330 0.00376 2.87462 R13 2.03704 0.00016 0.00000 0.00115 0.00115 2.03819 R14 2.04967 -0.00004 0.00000 -0.00004 -0.00004 2.04963 R15 2.02953 0.00003 0.00000 0.00070 0.00070 2.03023 R16 4.28412 -0.00078 0.00000 -0.01260 -0.01314 4.27098 R17 2.63717 0.00041 0.00000 -0.00331 -0.00345 2.63373 R18 2.64046 -0.00023 0.00000 -0.00895 -0.00923 2.63124 R19 2.59318 0.00087 0.00000 0.01139 0.01021 2.60339 R20 2.01046 -0.00023 0.00000 -0.00297 -0.00297 2.00749 R21 2.80519 -0.00046 0.00000 -0.01355 -0.01335 2.79184 R22 2.00883 0.00004 0.00000 0.00110 0.00110 2.00993 R23 2.79542 0.00010 0.00000 0.00943 0.00938 2.80480 R24 2.25111 -0.00007 0.00000 0.00072 0.00072 2.25183 R25 2.25083 -0.00021 0.00000 0.00042 0.00042 2.25124 A1 2.08305 0.00005 0.00000 0.00134 0.00127 2.08432 A2 2.09726 -0.00004 0.00000 0.00156 0.00189 2.09915 A3 2.07682 0.00000 0.00000 -0.00120 -0.00187 2.07495 A4 2.08723 -0.00029 0.00000 -0.01171 -0.01203 2.07520 A5 2.07374 0.00087 0.00000 0.01571 0.01539 2.08913 A6 2.09489 -0.00054 0.00000 -0.00285 -0.00260 2.09229 A7 2.08927 0.00040 0.00000 0.02354 0.02227 2.11154 A8 2.08148 -0.00031 0.00000 -0.01142 -0.01017 2.07131 A9 1.66890 -0.00067 0.00000 -0.05134 -0.05279 1.61611 A10 2.02907 -0.00011 0.00000 -0.00288 -0.00261 2.02647 A11 1.71764 0.00002 0.00000 -0.01938 -0.01561 1.70203 A12 1.70910 0.00071 0.00000 0.05067 0.04767 1.75677 A13 1.96159 -0.00042 0.00000 0.00654 0.00544 1.96704 A14 1.93814 0.00033 0.00000 0.01364 0.01411 1.95225 A15 1.85279 0.00011 0.00000 -0.01643 -0.01626 1.83653 A16 1.95067 0.00007 0.00000 0.00215 0.00108 1.95175 A17 1.89682 -0.00002 0.00000 -0.00907 -0.00750 1.88931 A18 1.85761 -0.00006 0.00000 0.00119 0.00110 1.85871 A19 1.96725 -0.00003 0.00000 -0.01123 -0.01196 1.95529 A20 1.94071 0.00008 0.00000 0.01802 0.01710 1.95781 A21 1.89607 -0.00021 0.00000 -0.00401 -0.00255 1.89353 A22 1.94577 0.00016 0.00000 0.00044 0.00068 1.94645 A23 1.85186 -0.00001 0.00000 0.00560 0.00587 1.85774 A24 1.85579 -0.00001 0.00000 -0.00966 -0.00979 1.84600 A25 2.09363 -0.00011 0.00000 0.00523 0.00615 2.09978 A26 2.09992 -0.00008 0.00000 -0.01758 -0.01829 2.08163 A27 1.62230 -0.00003 0.00000 0.03948 0.03814 1.66044 A28 2.01874 0.00013 0.00000 0.00854 0.00877 2.02751 A29 1.72657 0.00061 0.00000 -0.02514 -0.02851 1.69806 A30 1.71830 -0.00045 0.00000 -0.00653 -0.00267 1.71563 A31 1.92232 0.00009 0.00000 0.00426 0.00351 1.92583 A32 1.87844 -0.00010 0.00000 0.02212 0.01236 1.89079 A33 1.55080 0.00003 0.00000 0.02148 0.02553 1.57634 A34 1.73882 0.00000 0.00000 -0.10562 -0.10083 1.63799 A35 2.21245 -0.00018 0.00000 -0.00316 -0.00280 2.20965 A36 1.87698 0.00009 0.00000 0.01908 0.01920 1.89618 A37 2.08228 0.00012 0.00000 0.00930 0.00792 2.09020 A38 1.86378 -0.00048 0.00000 -0.00397 -0.01331 1.85047 A39 1.60413 0.00002 0.00000 -0.02709 -0.02286 1.58126 A40 1.64158 0.00063 0.00000 0.09410 0.09859 1.74017 A41 2.20582 0.00018 0.00000 0.00748 0.00822 2.21405 A42 1.89383 -0.00027 0.00000 -0.02400 -0.02421 1.86962 A43 2.09390 0.00004 0.00000 -0.00708 -0.00856 2.08534 A44 1.86479 -0.00001 0.00000 -0.00374 -0.00465 1.86014 A45 2.13178 0.00002 0.00000 0.00210 0.00167 2.13345 A46 2.28661 -0.00002 0.00000 0.00148 0.00134 2.28796 A47 1.85682 0.00013 0.00000 0.01491 0.01406 1.87088 A48 2.13402 0.00010 0.00000 -0.00313 -0.00284 2.13118 A49 2.29222 -0.00023 0.00000 -0.01196 -0.01150 2.28072 D1 -0.01947 0.00003 0.00000 0.02737 0.02749 0.00803 D2 2.87327 0.00014 0.00000 0.03213 0.03052 2.90379 D3 -2.91830 -0.00002 0.00000 0.01936 0.02126 -2.89704 D4 -0.02557 0.00008 0.00000 0.02413 0.02429 -0.00128 D5 0.07394 -0.00018 0.00000 -0.04135 -0.04162 0.03232 D6 2.77257 -0.00026 0.00000 -0.01891 -0.01768 2.75489 D7 -1.72423 0.00010 0.00000 0.00716 0.00475 -1.71948 D8 2.97076 -0.00011 0.00000 -0.03332 -0.03543 2.93533 D9 -0.61380 -0.00019 0.00000 -0.01088 -0.01148 -0.62529 D10 1.17259 0.00017 0.00000 0.01519 0.01094 1.18353 D11 0.60634 -0.00003 0.00000 -0.01432 -0.01376 0.59258 D12 -2.94781 -0.00015 0.00000 -0.02290 -0.02094 -2.96875 D13 -1.17503 -0.00071 0.00000 -0.00959 -0.00471 -1.17973 D14 -2.78522 0.00012 0.00000 -0.01081 -0.01205 -2.79727 D15 -0.05619 -0.00001 0.00000 -0.01939 -0.01922 -0.07541 D16 1.71660 -0.00056 0.00000 -0.00608 -0.00299 1.71361 D17 0.63496 -0.00027 0.00000 -0.00609 -0.00553 0.62944 D18 2.83465 -0.00024 0.00000 0.01260 0.01165 2.84630 D19 -1.43648 -0.00008 0.00000 0.01162 0.01073 -1.42576 D20 -2.93471 -0.00022 0.00000 0.02227 0.02360 -2.91111 D21 -0.73502 -0.00019 0.00000 0.04096 0.04078 -0.69425 D22 1.27702 -0.00003 0.00000 0.03998 0.03986 1.31688 D23 -1.12836 0.00016 0.00000 0.02672 0.03091 -1.09745 D24 1.07133 0.00019 0.00000 0.04542 0.04809 1.11942 D25 3.08338 0.00035 0.00000 0.04443 0.04716 3.13054 D26 -0.88499 0.00022 0.00000 -0.19296 -0.19296 -1.07795 D27 1.35682 0.00001 0.00000 -0.18296 -0.18240 1.17442 D28 -2.83983 0.00015 0.00000 -0.17729 -0.17699 -3.01683 D29 -3.00021 -0.00004 0.00000 -0.20133 -0.20214 3.08084 D30 -0.75840 -0.00025 0.00000 -0.19134 -0.19158 -0.94998 D31 1.32813 -0.00012 0.00000 -0.18567 -0.18618 1.14196 D32 1.22049 -0.00011 0.00000 -0.20603 -0.20712 1.01337 D33 -2.82088 -0.00032 0.00000 -0.19603 -0.19656 -3.01745 D34 -0.73435 -0.00018 0.00000 -0.19036 -0.19116 -0.92551 D35 -0.08185 -0.00002 0.00000 0.00497 0.00524 -0.07662 D36 2.11774 0.00025 0.00000 0.01116 0.01035 2.12810 D37 -2.12899 0.00015 0.00000 0.00732 0.00668 -2.12231 D38 -2.27474 -0.00019 0.00000 -0.02012 -0.01901 -2.29375 D39 -0.07514 0.00008 0.00000 -0.01393 -0.01389 -0.08903 D40 1.96131 -0.00002 0.00000 -0.01777 -0.01756 1.94375 D41 1.96355 -0.00014 0.00000 -0.01719 -0.01632 1.94723 D42 -2.12004 0.00012 0.00000 -0.01100 -0.01120 -2.13124 D43 -0.08359 0.00003 0.00000 -0.01485 -0.01488 -0.09847 D44 -0.51377 0.00004 0.00000 0.00322 0.00270 -0.51108 D45 3.02196 0.00021 0.00000 0.01736 0.01582 3.03777 D46 1.20826 0.00036 0.00000 0.03586 0.03178 1.24004 D47 -2.71064 -0.00018 0.00000 -0.01243 -0.01130 -2.72194 D48 0.82508 -0.00002 0.00000 0.00170 0.00182 0.82690 D49 -0.98861 0.00013 0.00000 0.02020 0.01778 -0.97083 D50 1.55933 -0.00024 0.00000 -0.00438 -0.00338 1.55596 D51 -1.18812 -0.00007 0.00000 0.00975 0.00974 -1.17838 D52 -3.00182 0.00008 0.00000 0.02825 0.02571 -2.97611 D53 1.13295 -0.00027 0.00000 -0.19672 -0.19597 0.93698 D54 -1.11941 -0.00034 0.00000 -0.19243 -0.19221 -1.31162 D55 3.06537 -0.00043 0.00000 -0.19008 -0.18948 2.87590 D56 -0.97795 -0.00025 0.00000 -0.20665 -0.20544 -1.18339 D57 3.05287 -0.00032 0.00000 -0.20236 -0.20168 2.85119 D58 0.95447 -0.00041 0.00000 -0.20001 -0.19895 0.75552 D59 -3.03416 -0.00042 0.00000 -0.20758 -0.20701 3.04202 D60 0.99667 -0.00049 0.00000 -0.20329 -0.20326 0.79341 D61 -1.10174 -0.00058 0.00000 -0.20094 -0.20052 -1.30226 D62 0.12012 -0.00023 0.00000 -0.06092 -0.06313 0.05699 D63 -3.02445 -0.00050 0.00000 -0.11190 -0.11534 -3.13979 D64 -0.13736 0.00023 0.00000 0.07114 0.07413 -0.06323 D65 3.01970 0.00031 0.00000 0.08231 0.08642 3.10613 D66 -0.13852 0.00043 0.00000 0.21697 0.21666 0.07815 D67 1.70102 0.00015 0.00000 0.18103 0.17887 1.87989 D68 -1.88917 0.00001 0.00000 0.12227 0.12106 -1.76811 D69 -1.92211 0.00056 0.00000 0.17130 0.17325 -1.74886 D70 -0.08257 0.00028 0.00000 0.13536 0.13545 0.05288 D71 2.61042 0.00014 0.00000 0.07660 0.07765 2.68807 D72 1.72073 0.00043 0.00000 0.11492 0.11576 1.83650 D73 -2.72291 0.00015 0.00000 0.07899 0.07797 -2.64495 D74 -0.02992 0.00002 0.00000 0.02023 0.02016 -0.00976 D75 1.90305 0.00006 0.00000 0.01078 0.00327 1.90632 D76 -1.23520 0.00037 0.00000 0.06799 0.06188 -1.17333 D77 -0.05294 0.00014 0.00000 0.02394 0.02508 -0.02786 D78 3.09199 0.00045 0.00000 0.08114 0.08368 -3.10751 D79 -2.73732 0.00013 0.00000 -0.02295 -0.02385 -2.76118 D80 0.40762 0.00044 0.00000 0.03425 0.03475 0.44236 D81 -1.80407 0.00018 0.00000 -0.08329 -0.07558 -1.87965 D82 1.32010 0.00009 0.00000 -0.09572 -0.08917 1.23094 D83 0.10204 -0.00015 0.00000 -0.05647 -0.05789 0.04415 D84 -3.05697 -0.00024 0.00000 -0.06890 -0.07148 -3.12845 D85 2.82878 -0.00022 0.00000 -0.10601 -0.10514 2.72364 D86 -0.33023 -0.00031 0.00000 -0.11843 -0.11873 -0.44895 Item Value Threshold Converged? Maximum Force 0.005628 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.536973 0.001800 NO RMS Displacement 0.124992 0.001200 NO Predicted change in Energy=-2.492479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.133882 -0.789051 -0.675295 2 1 0 2.718343 -1.328105 -1.395751 3 6 0 2.129325 0.609662 -0.702034 4 1 0 2.707625 1.116035 -1.451121 5 6 0 1.199551 -1.432564 0.065439 6 1 0 1.048806 -2.491046 -0.033267 7 6 0 0.759943 -0.813739 1.384029 8 6 0 0.704376 0.742570 1.329068 9 6 0 1.206359 1.284832 -0.000579 10 1 0 1.105005 2.344057 -0.148904 11 1 0 -0.167492 -1.235729 1.735918 12 1 0 1.521047 -1.101362 2.101473 13 1 0 -0.276217 1.123550 1.566944 14 1 0 1.366986 1.137580 2.091504 15 8 0 -2.182924 -0.200481 0.154993 16 6 0 -0.482877 -0.766361 -1.290574 17 6 0 -0.541790 0.609777 -1.264043 18 1 0 -0.096593 -1.368824 -2.075646 19 1 0 -0.251869 1.275822 -2.040955 20 6 0 -1.539683 -1.301423 -0.407672 21 8 0 -1.823285 -2.421253 -0.115260 22 6 0 -1.660558 0.981932 -0.362484 23 8 0 -2.083964 2.050978 -0.050903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072954 0.000000 3 C 1.398976 2.140823 0.000000 4 H 2.135519 2.444791 1.073302 0.000000 5 C 1.354906 2.110146 2.371535 3.327101 0.000000 6 H 2.118107 2.448703 3.350994 4.215807 1.073709 7 C 2.475709 3.439052 2.872792 3.944055 1.521473 8 C 2.899452 3.970944 2.484657 3.447018 2.563819 9 C 2.369922 3.325664 1.341551 2.094364 2.718207 10 H 3.339468 4.200269 2.088855 2.402540 3.783880 11 H 3.363004 4.259569 3.824192 4.894314 2.167499 12 H 2.860690 3.703445 3.340248 4.352671 2.087699 13 H 3.807133 4.873968 3.346487 4.244065 3.311515 14 H 3.457631 4.479589 2.943419 3.787872 3.276982 15 O 4.435156 5.262961 4.470606 5.313218 3.600998 16 C 2.688217 3.251834 3.010550 3.707896 2.261230 17 C 3.076129 3.794891 2.729599 3.293932 2.995154 18 H 2.696691 2.896166 3.279623 3.798446 2.503657 19 H 3.438101 4.002360 2.811861 3.021927 3.725436 20 C 3.718767 4.371246 4.147349 4.997250 2.782882 21 O 4.317048 4.843657 5.015364 5.901363 3.185545 22 C 4.199049 5.057537 3.823231 4.503791 3.767378 23 O 5.123071 6.024032 4.500352 5.078784 4.788535 6 7 8 9 10 6 H 0.000000 7 C 2.214843 0.000000 8 C 3.525743 1.558270 0.000000 9 C 3.779306 2.553513 1.521183 0.000000 10 H 4.836813 3.527127 2.215776 1.074351 0.000000 11 H 2.487010 1.077979 2.199852 3.355015 4.241070 12 H 2.590627 1.084772 2.159548 3.195556 4.136206 13 H 4.169133 2.204581 1.078561 2.163603 2.518243 14 H 4.216968 2.162560 1.084616 2.103401 2.558056 15 O 3.965628 3.247628 3.256424 3.703728 4.168634 16 C 2.627054 2.949635 3.247917 2.953811 3.674164 17 C 3.695932 3.276156 2.880068 2.260103 2.638787 18 H 2.596658 3.607094 4.085537 3.611853 4.352202 19 H 4.462272 4.137699 3.543419 2.507916 2.561658 20 C 2.873266 2.955725 3.497138 3.794099 4.511192 21 O 2.874109 3.391908 4.299411 4.788212 5.593228 22 C 4.417082 3.483328 2.917457 2.905502 3.090200 23 O 5.517657 4.284092 3.375069 3.378718 3.203907 11 12 13 14 15 11 H 0.000000 12 H 1.732873 0.000000 13 H 2.367820 2.909658 0.000000 14 H 2.848449 2.244258 1.724957 0.000000 15 O 2.762793 4.280160 2.717020 4.259383 0.000000 16 C 3.078868 3.953975 3.432183 4.299469 2.302182 17 C 3.542000 4.302324 2.889461 3.896370 2.315924 18 H 3.814546 4.487384 4.417314 5.078313 3.270100 19 H 4.536494 5.094502 3.611193 4.440385 3.275765 20 C 2.546016 3.962814 3.372825 4.543494 1.393708 21 O 2.752086 4.223810 4.217684 5.264307 2.265878 22 C 3.398611 4.531424 2.378896 3.900295 1.392390 23 O 4.203336 5.250340 2.597210 4.163322 2.263019 16 17 18 19 20 16 C 0.000000 17 C 1.377654 0.000000 18 H 1.062316 2.184436 0.000000 19 H 2.187910 1.063608 2.649428 0.000000 20 C 1.477378 2.319881 2.206624 3.311837 0.000000 21 O 2.432432 3.485553 2.816414 4.454887 1.191619 22 C 2.303218 1.484234 3.302570 2.210892 2.286998 23 O 3.469533 2.434557 4.443453 2.813849 3.414984 21 22 23 21 O 0.000000 22 C 3.416031 0.000000 23 O 4.480284 1.191307 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271258 -0.705985 -0.633548 2 1 0 2.823132 -1.260827 -1.367587 3 6 0 2.276004 0.692135 -0.682231 4 1 0 2.828338 1.182166 -1.461188 5 6 0 1.361834 -1.330413 0.153096 6 1 0 1.199524 -2.389059 0.077105 7 6 0 0.978646 -0.687681 1.477839 8 6 0 0.932487 0.867982 1.400449 9 6 0 1.386156 1.385489 0.043848 10 1 0 1.286923 2.443060 -0.117170 11 1 0 0.062565 -1.096715 1.872206 12 1 0 1.765040 -0.970212 2.169571 13 1 0 -0.035224 1.260450 1.670261 14 1 0 1.627270 1.269467 2.130160 15 8 0 -2.005358 -0.070041 0.354754 16 6 0 -0.367295 -0.671900 -1.146764 17 6 0 -0.414947 0.704911 -1.139751 18 1 0 -0.016432 -1.289558 -1.936643 19 1 0 -0.150671 1.356466 -1.937809 20 6 0 -1.392742 -1.184704 -0.215026 21 8 0 -1.672983 -2.297551 0.105899 22 6 0 -1.494870 1.099972 -0.201323 23 8 0 -1.897865 2.177084 0.109541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032931 0.9046564 0.6889025 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2265252599 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998845 0.044461 -0.001656 0.018115 Ang= 5.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601338620 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009547408 0.002579175 -0.007226250 2 1 -0.000606347 0.000359282 -0.001314720 3 6 0.020764948 -0.010676187 -0.014569322 4 1 0.000574911 -0.000309270 -0.000196789 5 6 -0.006669681 -0.004911157 0.008857605 6 1 0.000782414 -0.000050914 0.000174649 7 6 -0.000309554 0.000333388 -0.000740380 8 6 0.000245535 0.000716833 -0.000213927 9 6 -0.016576503 0.016842615 0.016995897 10 1 -0.001733502 0.000038599 0.001242675 11 1 -0.001962549 -0.000360951 -0.000987866 12 1 -0.000664131 -0.000595389 0.000440851 13 1 0.000095682 -0.000164938 -0.000283823 14 1 0.000802260 -0.000130235 -0.000482545 15 8 0.000227350 -0.000770861 0.001597660 16 6 -0.001599547 0.005573264 -0.004007088 17 6 -0.004814731 -0.011719185 -0.001457692 18 1 0.000200624 -0.000416968 -0.000324722 19 1 0.001702717 -0.000137375 0.000654304 20 6 0.001158562 0.000441459 0.004684744 21 8 -0.001993394 -0.000203892 -0.002353923 22 6 0.002199442 0.003412982 0.000379395 23 8 -0.001371912 0.000149726 -0.000868733 ------------------------------------------------------------------- Cartesian Forces: Max 0.020764948 RMS 0.005633188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026573620 RMS 0.002618431 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07346 -0.00364 0.00228 0.00674 0.00996 Eigenvalues --- 0.01410 0.01789 0.02036 0.02357 0.02697 Eigenvalues --- 0.02820 0.03007 0.03573 0.03625 0.04222 Eigenvalues --- 0.04427 0.04498 0.04548 0.04692 0.04922 Eigenvalues --- 0.05147 0.05488 0.05676 0.06040 0.07303 Eigenvalues --- 0.07545 0.07992 0.08175 0.09262 0.09431 Eigenvalues --- 0.11425 0.12295 0.12554 0.13097 0.14344 Eigenvalues --- 0.16520 0.17818 0.20869 0.21633 0.23780 Eigenvalues --- 0.24122 0.24797 0.24999 0.26345 0.30684 Eigenvalues --- 0.32858 0.36897 0.37331 0.37668 0.37921 Eigenvalues --- 0.38136 0.38169 0.38343 0.38394 0.38457 Eigenvalues --- 0.39537 0.40109 0.40353 0.43239 0.45467 Eigenvalues --- 0.63935 1.03355 1.04628 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D11 1 -0.60018 -0.56262 -0.13524 0.13354 0.12543 D71 R5 D73 D44 D9 1 -0.12415 0.12017 0.11894 -0.11684 -0.11283 RFO step: Lambda0=1.125573889D-07 Lambda=-3.89502080D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07991515 RMS(Int)= 0.00344118 Iteration 2 RMS(Cart)= 0.00416335 RMS(Int)= 0.00081003 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00080999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02759 0.00037 0.00000 0.00120 0.00120 2.02879 R2 2.64368 -0.00024 0.00000 -0.00860 -0.00884 2.63484 R3 2.56040 0.01336 0.00000 0.05711 0.05682 2.61723 R4 2.02825 0.00030 0.00000 0.00035 0.00035 2.02859 R5 2.53516 0.02657 0.00000 0.11863 0.11862 2.65379 R6 2.02902 -0.00008 0.00000 -0.00155 -0.00155 2.02747 R7 2.87517 0.00098 0.00000 -0.01330 -0.01340 2.86176 R8 4.27311 0.00242 0.00000 0.08637 0.08679 4.35990 R9 2.94470 0.00213 0.00000 0.00495 0.00576 2.95047 R10 2.03709 0.00151 0.00000 0.00703 0.00703 2.04412 R11 2.04992 -0.00002 0.00000 0.00134 0.00134 2.05126 R12 2.87462 -0.00120 0.00000 -0.00478 -0.00401 2.87061 R13 2.03819 -0.00021 0.00000 -0.00338 -0.00338 2.03481 R14 2.04963 0.00010 0.00000 -0.00057 -0.00057 2.04906 R15 2.03023 0.00003 0.00000 -0.00072 -0.00072 2.02951 R16 4.27098 0.00329 0.00000 -0.10634 -0.10712 4.16386 R17 2.63373 -0.00039 0.00000 0.00645 0.00630 2.64003 R18 2.63124 0.00036 0.00000 -0.00319 -0.00356 2.62768 R19 2.60339 -0.00392 0.00000 -0.01174 -0.01202 2.59136 R20 2.00749 0.00055 0.00000 -0.00191 -0.00191 2.00557 R21 2.79184 0.00243 0.00000 0.00818 0.00847 2.80031 R22 2.00993 -0.00010 0.00000 0.00313 0.00313 2.01305 R23 2.80480 0.00050 0.00000 0.00719 0.00709 2.81188 R24 2.25183 0.00009 0.00000 0.00049 0.00049 2.25232 R25 2.25124 0.00039 0.00000 -0.00078 -0.00078 2.25047 A1 2.08432 -0.00003 0.00000 0.00092 0.00168 2.08599 A2 2.09915 0.00082 0.00000 0.00542 0.00569 2.10484 A3 2.07495 -0.00088 0.00000 -0.00742 -0.00844 2.06650 A4 2.07520 0.00108 0.00000 0.00326 0.00278 2.07798 A5 2.08913 -0.00361 0.00000 -0.01276 -0.01398 2.07514 A6 2.09229 0.00232 0.00000 -0.00413 -0.00415 2.08813 A7 2.11154 -0.00185 0.00000 0.00235 0.00235 2.11389 A8 2.07131 0.00178 0.00000 -0.01098 -0.01219 2.05912 A9 1.61611 0.00258 0.00000 0.00672 0.00762 1.62373 A10 2.02647 0.00024 0.00000 0.01441 0.01569 2.04216 A11 1.70203 0.00052 0.00000 -0.02537 -0.02548 1.67655 A12 1.75677 -0.00368 0.00000 0.00391 0.00278 1.75955 A13 1.96704 0.00204 0.00000 0.00637 0.00247 1.96951 A14 1.95225 -0.00107 0.00000 -0.01086 -0.00976 1.94249 A15 1.83653 -0.00057 0.00000 -0.00998 -0.00885 1.82768 A16 1.95175 -0.00087 0.00000 0.01841 0.01980 1.97155 A17 1.88931 0.00001 0.00000 -0.01250 -0.01162 1.87769 A18 1.85871 0.00042 0.00000 0.00646 0.00587 1.86458 A19 1.95529 0.00073 0.00000 0.00113 -0.00161 1.95368 A20 1.95781 -0.00068 0.00000 -0.00715 -0.00653 1.95129 A21 1.89353 0.00035 0.00000 -0.00445 -0.00349 1.89003 A22 1.94645 -0.00062 0.00000 -0.00132 -0.00027 1.94618 A23 1.85774 -0.00013 0.00000 0.01269 0.01331 1.87105 A24 1.84600 0.00040 0.00000 0.00005 -0.00041 1.84559 A25 2.09978 0.00031 0.00000 -0.00705 -0.00790 2.09189 A26 2.08163 -0.00009 0.00000 0.00638 0.00634 2.08797 A27 1.66044 0.00047 0.00000 0.02661 0.02707 1.68751 A28 2.02751 0.00015 0.00000 -0.00195 -0.00110 2.02641 A29 1.69806 -0.00287 0.00000 -0.01335 -0.01423 1.68384 A30 1.71563 0.00148 0.00000 -0.00762 -0.00728 1.70835 A31 1.92583 -0.00104 0.00000 -0.00198 -0.00237 1.92346 A32 1.89079 0.00061 0.00000 -0.02202 -0.02312 1.86767 A33 1.57634 -0.00006 0.00000 -0.06650 -0.06584 1.51050 A34 1.63799 -0.00055 0.00000 0.00491 0.00585 1.64385 A35 2.20965 0.00052 0.00000 0.01063 0.00834 2.21799 A36 1.89618 -0.00079 0.00000 -0.00584 -0.00710 1.88908 A37 2.09020 0.00027 0.00000 0.03700 0.03556 2.12576 A38 1.85047 0.00227 0.00000 0.03824 0.03651 1.88698 A39 1.58126 -0.00055 0.00000 0.04016 0.04025 1.62151 A40 1.74017 -0.00248 0.00000 -0.03219 -0.03154 1.70863 A41 2.21405 -0.00034 0.00000 0.00205 0.00069 2.21473 A42 1.86962 0.00132 0.00000 0.00793 0.00776 1.87738 A43 2.08534 -0.00075 0.00000 -0.03830 -0.03838 2.04696 A44 1.86014 0.00056 0.00000 0.00248 0.00267 1.86281 A45 2.13345 -0.00024 0.00000 -0.00524 -0.00547 2.12798 A46 2.28796 -0.00026 0.00000 0.00390 0.00372 2.29168 A47 1.87088 -0.00008 0.00000 -0.00422 -0.00467 1.86621 A48 2.13118 -0.00035 0.00000 0.00564 0.00577 2.13694 A49 2.28072 0.00045 0.00000 -0.00087 -0.00073 2.27999 D1 0.00803 -0.00002 0.00000 -0.02626 -0.02560 -0.01758 D2 2.90379 -0.00066 0.00000 -0.08874 -0.08772 2.81607 D3 -2.89704 0.00033 0.00000 -0.02196 -0.02136 -2.91841 D4 -0.00128 -0.00031 0.00000 -0.08445 -0.08348 -0.08476 D5 0.03232 0.00107 0.00000 -0.00730 -0.00680 0.02552 D6 2.75489 0.00159 0.00000 0.01164 0.01283 2.76772 D7 -1.71948 -0.00085 0.00000 0.01803 0.01812 -1.70136 D8 2.93533 0.00060 0.00000 -0.01227 -0.01167 2.92366 D9 -0.62529 0.00112 0.00000 0.00666 0.00795 -0.61733 D10 1.18353 -0.00132 0.00000 0.01306 0.01325 1.19677 D11 0.59258 -0.00039 0.00000 0.03944 0.03890 0.63148 D12 -2.96875 0.00065 0.00000 0.03198 0.03159 -2.93716 D13 -1.17973 0.00264 0.00000 0.04028 0.04084 -1.13889 D14 -2.79727 -0.00122 0.00000 -0.02263 -0.02261 -2.81988 D15 -0.07541 -0.00018 0.00000 -0.03009 -0.02992 -0.10533 D16 1.71361 0.00181 0.00000 -0.02179 -0.02067 1.69294 D17 0.62944 0.00076 0.00000 0.11971 0.11956 0.74900 D18 2.84630 0.00037 0.00000 0.14094 0.14040 2.98670 D19 -1.42576 0.00002 0.00000 0.13757 0.13764 -1.28812 D20 -2.91111 0.00074 0.00000 0.13525 0.13556 -2.77555 D21 -0.69425 0.00035 0.00000 0.15648 0.15640 -0.53784 D22 1.31688 0.00000 0.00000 0.15311 0.15364 1.47052 D23 -1.09745 -0.00061 0.00000 0.11259 0.11244 -0.98500 D24 1.11942 -0.00100 0.00000 0.13382 0.13328 1.25270 D25 3.13054 -0.00135 0.00000 0.13044 0.13052 -3.02212 D26 -1.07795 -0.00214 0.00000 0.05186 0.05074 -1.02720 D27 1.17442 -0.00144 0.00000 0.02868 0.02929 1.20372 D28 -3.01683 -0.00120 0.00000 0.06065 0.06071 -2.95612 D29 3.08084 -0.00080 0.00000 0.05166 0.05041 3.13125 D30 -0.94998 -0.00010 0.00000 0.02848 0.02896 -0.92102 D31 1.14196 0.00014 0.00000 0.06045 0.06038 1.20233 D32 1.01337 -0.00027 0.00000 0.04281 0.04050 1.05387 D33 -3.01745 0.00043 0.00000 0.01963 0.01906 -2.99839 D34 -0.92551 0.00067 0.00000 0.05160 0.05048 -0.87504 D35 -0.07662 0.00050 0.00000 -0.13996 -0.14013 -0.21674 D36 2.12810 -0.00030 0.00000 -0.14656 -0.14695 1.98114 D37 -2.12231 0.00002 0.00000 -0.15340 -0.15332 -2.27563 D38 -2.29375 0.00100 0.00000 -0.14563 -0.14545 -2.43920 D39 -0.08903 0.00020 0.00000 -0.15224 -0.15228 -0.24131 D40 1.94375 0.00052 0.00000 -0.15907 -0.15865 1.78510 D41 1.94723 0.00098 0.00000 -0.15637 -0.15674 1.79049 D42 -2.13124 0.00018 0.00000 -0.16298 -0.16356 -2.29481 D43 -0.09847 0.00049 0.00000 -0.16981 -0.16993 -0.26840 D44 -0.51108 -0.00026 0.00000 0.07766 0.07736 -0.43372 D45 3.03777 -0.00121 0.00000 0.08292 0.08262 3.12039 D46 1.24004 -0.00140 0.00000 0.09921 0.09869 1.33873 D47 -2.72194 0.00057 0.00000 0.08740 0.08755 -2.63440 D48 0.82690 -0.00038 0.00000 0.09265 0.09281 0.91971 D49 -0.97083 -0.00057 0.00000 0.10895 0.10889 -0.86194 D50 1.55596 0.00048 0.00000 0.08076 0.08050 1.63646 D51 -1.17838 -0.00047 0.00000 0.08601 0.08576 -1.09262 D52 -2.97611 -0.00066 0.00000 0.10231 0.10184 -2.87427 D53 0.93698 0.00062 0.00000 0.05373 0.05485 0.99183 D54 -1.31162 0.00063 0.00000 0.02704 0.02628 -1.28534 D55 2.87590 0.00179 0.00000 0.06152 0.06141 2.93730 D56 -1.18339 0.00073 0.00000 0.05795 0.06019 -1.12320 D57 2.85119 0.00075 0.00000 0.03126 0.03162 2.88281 D58 0.75552 0.00190 0.00000 0.06574 0.06675 0.82227 D59 3.04202 0.00092 0.00000 0.06476 0.06605 3.10806 D60 0.79341 0.00093 0.00000 0.03807 0.03748 0.83089 D61 -1.30226 0.00208 0.00000 0.07256 0.07261 -1.22965 D62 0.05699 0.00041 0.00000 -0.00415 -0.00465 0.05234 D63 -3.13979 0.00144 0.00000 0.01506 0.01419 -3.12560 D64 -0.06323 -0.00042 0.00000 -0.03223 -0.03140 -0.09463 D65 3.10613 -0.00109 0.00000 -0.05081 -0.04973 3.05639 D66 0.07815 -0.00071 0.00000 -0.07284 -0.07298 0.00516 D67 1.87989 0.00030 0.00000 0.01379 0.01368 1.89356 D68 -1.76811 0.00063 0.00000 -0.05535 -0.05558 -1.82369 D69 -1.74886 -0.00142 0.00000 0.03049 0.03042 -1.71844 D70 0.05288 -0.00041 0.00000 0.11712 0.11708 0.16996 D71 2.68807 -0.00008 0.00000 0.04798 0.04782 2.73589 D72 1.83650 -0.00140 0.00000 -0.07858 -0.07838 1.75812 D73 -2.64495 -0.00039 0.00000 0.00805 0.00828 -2.63667 D74 -0.00976 -0.00006 0.00000 -0.06109 -0.06098 -0.07073 D75 1.90632 0.00004 0.00000 0.01949 0.01862 1.92494 D76 -1.17333 -0.00111 0.00000 -0.00167 -0.00226 -1.17558 D77 -0.02786 -0.00024 0.00000 0.04241 0.04259 0.01473 D78 -3.10751 -0.00139 0.00000 0.02126 0.02171 -3.08580 D79 -2.76118 -0.00032 0.00000 -0.05110 -0.05200 -2.81318 D80 0.44236 -0.00148 0.00000 -0.07225 -0.07288 0.36948 D81 -1.87965 -0.00156 0.00000 0.02741 0.02913 -1.85052 D82 1.23094 -0.00084 0.00000 0.04830 0.04965 1.28058 D83 0.04415 0.00033 0.00000 0.05875 0.05857 0.10271 D84 -3.12845 0.00105 0.00000 0.07963 0.07909 -3.04936 D85 2.72364 0.00072 0.00000 0.00821 0.00873 2.73238 D86 -0.44895 0.00144 0.00000 0.02909 0.02925 -0.41970 Item Value Threshold Converged? Maximum Force 0.026574 0.000450 NO RMS Force 0.002618 0.000300 NO Maximum Displacement 0.363730 0.001800 NO RMS Displacement 0.079825 0.001200 NO Predicted change in Energy=-3.192024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.173657 -0.793091 -0.701114 2 1 0 2.738787 -1.313138 -1.451297 3 6 0 2.173417 0.601111 -0.684654 4 1 0 2.753904 1.131284 -1.415627 5 6 0 1.226859 -1.461025 0.057567 6 1 0 1.054556 -2.512187 -0.070735 7 6 0 0.824913 -0.855404 1.386103 8 6 0 0.618769 0.690376 1.310028 9 6 0 1.155626 1.271364 0.013193 10 1 0 1.029928 2.329831 -0.118186 11 1 0 -0.022838 -1.373641 1.813683 12 1 0 1.670213 -1.041661 2.041120 13 1 0 -0.410128 0.964920 1.469516 14 1 0 1.174508 1.148118 2.120811 15 8 0 -2.170795 -0.092988 0.186752 16 6 0 -0.517299 -0.763085 -1.281753 17 6 0 -0.511828 0.608097 -1.265370 18 1 0 -0.110773 -1.395727 -2.030663 19 1 0 -0.229752 1.256074 -2.062453 20 6 0 -1.566449 -1.233826 -0.347092 21 8 0 -1.885289 -2.331917 -0.010773 22 6 0 -1.629982 1.051208 -0.389311 23 8 0 -2.046007 2.142168 -0.154864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073590 0.000000 3 C 1.394299 2.138161 0.000000 4 H 2.133175 2.444730 1.073485 0.000000 5 C 1.384977 2.141137 2.387314 3.349960 0.000000 6 H 2.145940 2.486022 3.364724 4.239269 1.072889 7 C 2.485854 3.453009 2.868437 3.939242 1.514380 8 C 2.943305 4.016648 2.530545 3.490329 2.562608 9 C 2.410103 3.366122 1.404324 2.148404 2.733678 10 H 3.376472 4.238940 2.148704 2.468190 3.800035 11 H 3.389075 4.276719 3.868445 4.940990 2.157156 12 H 2.799123 3.662311 3.222073 4.224355 2.075310 13 H 3.805021 4.861725 3.383417 4.285187 3.249390 14 H 3.567891 4.611366 3.027816 3.873133 3.326761 15 O 4.489177 5.317515 4.484785 5.321571 3.665005 16 C 2.753051 3.306570 3.075306 3.782503 2.307159 17 C 3.081159 3.780504 2.747329 3.310786 3.009063 18 H 2.710995 2.909035 3.319130 3.869164 2.480772 19 H 3.439287 3.973234 2.846493 3.055512 3.741501 20 C 3.782588 4.445292 4.179418 5.039936 2.831596 21 O 4.395406 4.949252 5.052708 5.957305 3.232427 22 C 4.238671 5.079773 3.841309 4.503131 3.830477 23 O 5.169110 6.042693 4.523170 5.064637 4.872348 6 7 8 9 10 6 H 0.000000 7 C 2.218117 0.000000 8 C 3.514658 1.561319 0.000000 9 C 3.785831 2.552919 1.519060 0.000000 10 H 4.842314 3.528547 2.212841 1.073971 0.000000 11 H 2.451141 1.081700 2.219345 3.409779 4.307684 12 H 2.646018 1.085482 2.154061 3.118873 4.054569 13 H 4.075284 2.201332 1.076773 2.160179 2.541170 14 H 4.267914 2.162432 1.084316 2.111302 2.535835 15 O 4.040013 3.315718 3.107583 3.599536 4.025875 16 C 2.645118 2.987894 3.181278 2.935055 3.648826 17 C 3.690106 3.310441 2.813840 2.203418 2.580196 18 H 2.538856 3.583539 4.005531 3.590890 4.340341 19 H 4.451536 4.178899 3.523298 2.495559 2.553414 20 C 2.929206 2.977546 3.350190 3.716917 4.415113 21 O 2.945977 3.387705 4.141144 4.715015 5.499266 22 C 4.472809 3.579633 2.841625 2.823135 2.963698 23 O 5.593173 4.427437 3.369665 3.322198 3.081872 11 12 13 14 15 11 H 0.000000 12 H 1.740219 0.000000 13 H 2.395269 2.946339 0.000000 14 H 2.808422 2.246598 1.723026 0.000000 15 O 2.983403 4.369440 2.421693 4.058568 0.000000 16 C 3.193586 3.988019 3.250687 4.253510 2.310754 17 C 3.694179 4.291372 2.759940 3.821200 2.313515 18 H 3.845415 4.458329 4.232437 5.035656 3.295110 19 H 4.688565 5.072353 3.548537 4.413988 3.262904 20 C 2.659179 4.026968 3.077601 4.390563 1.397045 21 O 2.777707 4.303095 3.903394 5.100651 2.265686 22 C 3.649108 4.601997 2.225023 3.765005 1.390508 23 O 4.508803 5.363712 2.588556 4.066761 2.264553 16 17 18 19 20 16 C 0.000000 17 C 1.371291 0.000000 18 H 1.061304 2.182162 0.000000 19 H 2.183846 1.065262 2.654659 0.000000 20 C 1.481858 2.312604 2.231505 3.305877 0.000000 21 O 2.438856 3.479093 2.846983 4.452401 1.191878 22 C 2.307851 1.487984 3.315045 2.191351 2.286307 23 O 3.470925 2.437274 4.447522 2.779000 3.415298 21 22 23 21 O 0.000000 22 C 3.413796 0.000000 23 O 4.479289 1.190897 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366744 -0.493971 -0.678140 2 1 0 2.947057 -0.937933 -1.464733 3 6 0 2.258794 0.894144 -0.603617 4 1 0 2.773485 1.496774 -1.327703 5 6 0 1.498573 -1.263787 0.078050 6 1 0 1.404496 -2.319392 -0.089095 7 6 0 1.092123 -0.744484 1.441307 8 6 0 0.764361 0.782034 1.435441 9 6 0 1.214125 1.454112 0.149530 10 1 0 1.002642 2.503729 0.065897 11 1 0 0.300791 -1.344347 1.870297 12 1 0 1.969188 -0.889174 2.064278 13 1 0 -0.277315 0.968143 1.634729 14 1 0 1.307708 1.249887 2.248847 15 8 0 -1.989391 -0.173931 0.358382 16 6 0 -0.335093 -0.653312 -1.182098 17 6 0 -0.435567 0.712325 -1.108769 18 1 0 0.095950 -1.221982 -1.967708 19 1 0 -0.229433 1.411384 -1.885691 20 6 0 -1.315120 -1.241693 -0.239093 21 8 0 -1.537205 -2.373880 0.059913 22 6 0 -1.557104 1.031111 -0.184309 23 8 0 -2.049103 2.075815 0.106837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2078130 0.8982275 0.6853524 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9158384782 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999164 -0.022058 0.004090 -0.034163 Ang= -4.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.599250961 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009684081 -0.003501471 0.007297559 2 1 -0.000001857 -0.000183934 0.000782025 3 6 -0.019321646 0.009790695 0.007706894 4 1 0.000489908 0.001035191 0.001725393 5 6 0.004933360 0.008201231 -0.011572893 6 1 0.002182535 -0.000446435 0.000527385 7 6 0.002109719 -0.000114384 0.000786505 8 6 0.001360756 -0.001208339 0.002966389 9 6 0.013061515 -0.012760583 -0.012028519 10 1 0.000773653 0.000027613 0.000367000 11 1 -0.001387766 0.003107190 -0.001676042 12 1 -0.001377855 -0.000851361 0.001684384 13 1 0.002228649 -0.000317540 0.002447101 14 1 0.001261315 -0.000751987 -0.000319129 15 8 0.000680269 -0.000736490 0.000533387 16 6 0.006753194 -0.005217986 0.009007365 17 6 -0.001765322 0.007568898 -0.001737960 18 1 -0.004514152 -0.000909516 -0.002102549 19 1 0.002824013 -0.001894730 -0.000306535 20 6 0.001821983 -0.001792807 -0.000124654 21 8 -0.000844169 -0.000180743 -0.001344019 22 6 -0.001525166 0.000917767 -0.004715497 23 8 -0.000058855 0.000219722 0.000096408 ------------------------------------------------------------------- Cartesian Forces: Max 0.019321646 RMS 0.005026488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022470018 RMS 0.002451613 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07337 -0.00293 0.00437 0.00935 0.00945 Eigenvalues --- 0.01410 0.01786 0.02036 0.02361 0.02709 Eigenvalues --- 0.02836 0.03009 0.03569 0.03615 0.04204 Eigenvalues --- 0.04419 0.04505 0.04550 0.04686 0.04937 Eigenvalues --- 0.05143 0.05482 0.05672 0.05991 0.07301 Eigenvalues --- 0.07532 0.07988 0.08173 0.09264 0.09439 Eigenvalues --- 0.11419 0.12098 0.12466 0.13072 0.14395 Eigenvalues --- 0.16493 0.17821 0.20824 0.21623 0.23806 Eigenvalues --- 0.23954 0.24777 0.24972 0.26430 0.30707 Eigenvalues --- 0.32838 0.36906 0.37334 0.37659 0.37931 Eigenvalues --- 0.38138 0.38190 0.38343 0.38409 0.38460 Eigenvalues --- 0.40105 0.40137 0.41196 0.43347 0.45705 Eigenvalues --- 0.63888 1.03354 1.04627 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D11 1 0.59808 0.56535 0.13429 -0.13379 -0.12529 D71 R5 D73 D44 D17 1 0.12475 -0.11955 -0.11883 0.11509 -0.11299 RFO step: Lambda0=2.458861835D-06 Lambda=-6.10057588D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10522317 RMS(Int)= 0.00427211 Iteration 2 RMS(Cart)= 0.00565011 RMS(Int)= 0.00146930 Iteration 3 RMS(Cart)= 0.00001130 RMS(Int)= 0.00146926 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02879 -0.00046 0.00000 -0.00141 -0.00141 2.02738 R2 2.63484 0.00036 0.00000 0.00570 0.00738 2.64222 R3 2.61723 -0.01342 0.00000 -0.04445 -0.04348 2.57374 R4 2.02859 -0.00040 0.00000 -0.00061 -0.00061 2.02798 R5 2.65379 -0.02247 0.00000 -0.08237 -0.08172 2.57207 R6 2.02747 0.00002 0.00000 0.00003 0.00003 2.02750 R7 2.86176 0.00084 0.00000 0.01019 0.01023 2.87199 R8 4.35990 -0.00401 0.00000 -0.07012 -0.07016 4.28974 R9 2.95047 -0.00358 0.00000 -0.01259 -0.01342 2.93705 R10 2.04412 -0.00106 0.00000 -0.00204 -0.00204 2.04208 R11 2.05126 0.00009 0.00000 -0.00025 -0.00025 2.05102 R12 2.87061 0.00202 0.00000 0.00612 0.00539 2.87600 R13 2.03481 -0.00185 0.00000 -0.00467 -0.00467 2.03014 R14 2.04906 0.00009 0.00000 -0.00041 -0.00041 2.04865 R15 2.02951 -0.00011 0.00000 0.00107 0.00107 2.03058 R16 4.16386 0.00049 0.00000 0.08026 0.07979 4.24365 R17 2.64003 0.00063 0.00000 0.00114 0.00116 2.64119 R18 2.62768 0.00192 0.00000 0.01552 0.01523 2.64291 R19 2.59136 0.00359 0.00000 0.00501 0.00440 2.59576 R20 2.00557 0.00030 0.00000 0.00354 0.00354 2.00911 R21 2.80031 -0.00194 0.00000 -0.00260 -0.00231 2.79800 R22 2.01305 -0.00018 0.00000 -0.00311 -0.00311 2.00994 R23 2.81188 -0.00143 0.00000 -0.01609 -0.01627 2.79561 R24 2.25232 0.00001 0.00000 -0.00055 -0.00055 2.25177 R25 2.25047 0.00024 0.00000 -0.00019 -0.00019 2.25028 A1 2.08599 0.00015 0.00000 -0.00197 -0.00193 2.08406 A2 2.10484 -0.00072 0.00000 0.00173 0.00199 2.10682 A3 2.06650 0.00065 0.00000 -0.00122 -0.00173 2.06477 A4 2.07798 -0.00015 0.00000 0.00593 0.00595 2.08392 A5 2.07514 0.00299 0.00000 0.01257 0.01115 2.08630 A6 2.08813 -0.00235 0.00000 -0.00594 -0.00574 2.08240 A7 2.11389 0.00121 0.00000 0.00312 0.00305 2.11693 A8 2.05912 -0.00159 0.00000 -0.00965 -0.00917 2.04995 A9 1.62373 -0.00247 0.00000 0.02879 0.02689 1.65062 A10 2.04216 0.00002 0.00000 -0.00699 -0.00787 2.03429 A11 1.67655 -0.00094 0.00000 0.01301 0.01512 1.69167 A12 1.75955 0.00449 0.00000 -0.00729 -0.00804 1.75152 A13 1.96951 -0.00076 0.00000 -0.00682 -0.00781 1.96170 A14 1.94249 0.00159 0.00000 0.00522 0.00548 1.94797 A15 1.82768 0.00036 0.00000 0.00901 0.00912 1.83681 A16 1.97155 -0.00098 0.00000 -0.02019 -0.02100 1.95055 A17 1.87769 -0.00020 0.00000 0.00895 0.01039 1.88809 A18 1.86458 0.00008 0.00000 0.00737 0.00721 1.87179 A19 1.95368 -0.00147 0.00000 -0.00824 -0.00850 1.94517 A20 1.95129 -0.00012 0.00000 -0.01465 -0.01549 1.93580 A21 1.89003 0.00016 0.00000 0.00872 0.00982 1.89985 A22 1.94618 0.00130 0.00000 0.00859 0.00848 1.95467 A23 1.87105 0.00065 0.00000 0.00422 0.00438 1.87543 A24 1.84559 -0.00044 0.00000 0.00302 0.00297 1.84856 A25 2.09189 -0.00017 0.00000 0.01477 0.01543 2.10732 A26 2.08797 -0.00021 0.00000 -0.00520 -0.00464 2.08333 A27 1.68751 -0.00267 0.00000 -0.05850 -0.06069 1.62682 A28 2.02641 -0.00020 0.00000 -0.00366 -0.00472 2.02169 A29 1.68384 0.00452 0.00000 0.03097 0.03049 1.71432 A30 1.70835 -0.00035 0.00000 0.01536 0.01733 1.72568 A31 1.92346 0.00115 0.00000 -0.00020 -0.00038 1.92308 A32 1.86767 -0.00095 0.00000 0.02537 0.01899 1.88667 A33 1.51050 0.00073 0.00000 -0.00488 -0.00086 1.50964 A34 1.64385 0.00150 0.00000 0.08019 0.08213 1.72598 A35 2.21799 -0.00026 0.00000 0.00099 -0.00139 2.21660 A36 1.88908 0.00109 0.00000 -0.00507 -0.00561 1.88346 A37 2.12576 -0.00131 0.00000 -0.02897 -0.03113 2.09462 A38 1.88698 -0.00177 0.00000 -0.03376 -0.03991 1.84708 A39 1.62151 0.00027 0.00000 0.01472 0.01669 1.63820 A40 1.70863 0.00242 0.00000 -0.03353 -0.03006 1.67857 A41 2.21473 -0.00023 0.00000 -0.01586 -0.01674 2.19800 A42 1.87738 -0.00062 0.00000 0.00896 0.00927 1.88666 A43 2.04696 0.00055 0.00000 0.03655 0.03600 2.08296 A44 1.86281 -0.00106 0.00000 -0.00087 -0.00109 1.86172 A45 2.12798 0.00088 0.00000 0.00434 0.00401 2.13199 A46 2.29168 0.00022 0.00000 -0.00186 -0.00221 2.28947 A47 1.86621 -0.00061 0.00000 -0.00903 -0.00989 1.85632 A48 2.13694 0.00029 0.00000 -0.00222 -0.00184 2.13510 A49 2.27999 0.00032 0.00000 0.01116 0.01159 2.29158 D1 -0.01758 -0.00034 0.00000 -0.03841 -0.03848 -0.05605 D2 2.81607 0.00101 0.00000 0.00536 0.00467 2.82074 D3 -2.91841 -0.00062 0.00000 -0.03194 -0.03124 -2.94965 D4 -0.08476 0.00073 0.00000 0.01183 0.01191 -0.07285 D5 0.02552 -0.00059 0.00000 0.03391 0.03410 0.05962 D6 2.76772 -0.00160 0.00000 -0.00567 -0.00511 2.76260 D7 -1.70136 0.00187 0.00000 0.00030 -0.00116 -1.70252 D8 2.92366 -0.00017 0.00000 0.02683 0.02619 2.94985 D9 -0.61733 -0.00118 0.00000 -0.01275 -0.01302 -0.63035 D10 1.19677 0.00228 0.00000 -0.00679 -0.00906 1.18771 D11 0.63148 0.00075 0.00000 -0.02987 -0.02969 0.60178 D12 -2.93716 -0.00081 0.00000 -0.01519 -0.01443 -2.95159 D13 -1.13889 -0.00290 0.00000 -0.03415 -0.03151 -1.17040 D14 -2.81988 0.00251 0.00000 0.01632 0.01550 -2.80438 D15 -0.10533 0.00096 0.00000 0.03100 0.03077 -0.07456 D16 1.69294 -0.00114 0.00000 0.01204 0.01369 1.70662 D17 0.74900 -0.00117 0.00000 0.03167 0.03237 0.78137 D18 2.98670 -0.00181 0.00000 0.00287 0.00211 2.98881 D19 -1.28812 -0.00077 0.00000 0.01896 0.01840 -1.26972 D20 -2.77555 -0.00185 0.00000 -0.00391 -0.00243 -2.77798 D21 -0.53784 -0.00248 0.00000 -0.03271 -0.03270 -0.57054 D22 1.47052 -0.00144 0.00000 -0.01662 -0.01641 1.45412 D23 -0.98500 -0.00040 0.00000 0.00496 0.00820 -0.97680 D24 1.25270 -0.00103 0.00000 -0.02385 -0.02206 1.23064 D25 -3.02212 0.00001 0.00000 -0.00776 -0.00577 -3.02789 D26 -1.02720 0.00168 0.00000 0.16045 0.16303 -0.86417 D27 1.20372 0.00149 0.00000 0.16392 0.16446 1.36817 D28 -2.95612 0.00017 0.00000 0.13256 0.13279 -2.82333 D29 3.13125 0.00096 0.00000 0.15108 0.15294 -2.99900 D30 -0.92102 0.00077 0.00000 0.15456 0.15437 -0.76665 D31 1.20233 -0.00055 0.00000 0.12320 0.12270 1.32503 D32 1.05387 0.00018 0.00000 0.15643 0.15885 1.21273 D33 -2.99839 -0.00001 0.00000 0.15990 0.16028 -2.83811 D34 -0.87504 -0.00133 0.00000 0.12854 0.12861 -0.74643 D35 -0.21674 0.00094 0.00000 -0.05248 -0.05226 -0.26901 D36 1.98114 0.00143 0.00000 -0.05903 -0.05952 1.92162 D37 -2.27563 0.00092 0.00000 -0.05832 -0.05879 -2.33442 D38 -2.43920 0.00024 0.00000 -0.03664 -0.03586 -2.47506 D39 -0.24131 0.00073 0.00000 -0.04319 -0.04312 -0.28443 D40 1.78510 0.00022 0.00000 -0.04248 -0.04239 1.74271 D41 1.79049 0.00084 0.00000 -0.03977 -0.03910 1.75139 D42 -2.29481 0.00133 0.00000 -0.04632 -0.04636 -2.34117 D43 -0.26840 0.00082 0.00000 -0.04561 -0.04563 -0.31403 D44 -0.43372 -0.00087 0.00000 0.05342 0.05302 -0.38070 D45 3.12039 0.00064 0.00000 0.03981 0.03846 -3.12433 D46 1.33873 -0.00129 0.00000 0.00691 0.00372 1.34245 D47 -2.63440 -0.00058 0.00000 0.07261 0.07357 -2.56083 D48 0.91971 0.00092 0.00000 0.05900 0.05902 0.97873 D49 -0.86194 -0.00101 0.00000 0.02610 0.02427 -0.83767 D50 1.63646 -0.00112 0.00000 0.06199 0.06285 1.69931 D51 -1.09262 0.00039 0.00000 0.04838 0.04830 -1.04432 D52 -2.87427 -0.00154 0.00000 0.01548 0.01355 -2.86072 D53 0.99183 0.00076 0.00000 0.16733 0.16488 1.15672 D54 -1.28534 0.00150 0.00000 0.18960 0.18901 -1.09633 D55 2.93730 0.00057 0.00000 0.15409 0.15359 3.09090 D56 -1.12320 0.00054 0.00000 0.15770 0.15597 -0.96723 D57 2.88281 0.00129 0.00000 0.17998 0.18009 3.06290 D58 0.82227 0.00036 0.00000 0.14446 0.14468 0.96694 D59 3.10806 -0.00016 0.00000 0.15172 0.14984 -3.02528 D60 0.83089 0.00059 0.00000 0.17399 0.17396 1.00485 D61 -1.22965 -0.00034 0.00000 0.13848 0.13855 -1.09110 D62 0.05234 0.00016 0.00000 0.03592 0.03434 0.08668 D63 -3.12560 0.00113 0.00000 0.07666 0.07444 -3.05116 D64 -0.09463 -0.00046 0.00000 -0.05423 -0.05252 -0.14715 D65 3.05639 0.00007 0.00000 -0.04548 -0.04326 3.01314 D66 0.00516 -0.00041 0.00000 -0.17691 -0.17567 -0.17051 D67 1.89356 -0.00176 0.00000 -0.19624 -0.19698 1.69658 D68 -1.82369 -0.00215 0.00000 -0.12881 -0.12948 -1.95317 D69 -1.71844 -0.00049 0.00000 -0.19147 -0.18940 -1.90785 D70 0.16996 -0.00184 0.00000 -0.21080 -0.21071 -0.04076 D71 2.73589 -0.00223 0.00000 -0.14337 -0.14321 2.59268 D72 1.75812 0.00130 0.00000 -0.07932 -0.07764 1.68048 D73 -2.63667 -0.00005 0.00000 -0.09865 -0.09895 -2.73562 D74 -0.07073 -0.00044 0.00000 -0.03123 -0.03145 -0.10218 D75 1.92494 -0.00008 0.00000 0.05445 0.05044 1.97539 D76 -1.17558 -0.00119 0.00000 0.00823 0.00515 -1.17043 D77 0.01473 0.00016 0.00000 -0.00182 -0.00103 0.01370 D78 -3.08580 -0.00095 0.00000 -0.04804 -0.04632 -3.13212 D79 -2.81318 0.00162 0.00000 0.09663 0.09510 -2.71808 D80 0.36948 0.00051 0.00000 0.05041 0.04981 0.41929 D81 -1.85052 0.00154 0.00000 0.10011 0.10417 -1.74636 D82 1.28058 0.00094 0.00000 0.09026 0.09363 1.37422 D83 0.10271 0.00041 0.00000 0.05265 0.05169 0.15440 D84 -3.04936 -0.00019 0.00000 0.04280 0.04115 -3.00821 D85 2.73238 -0.00019 0.00000 0.09375 0.09467 2.82704 D86 -0.41970 -0.00078 0.00000 0.08390 0.08413 -0.33557 Item Value Threshold Converged? Maximum Force 0.022470 0.000450 NO RMS Force 0.002452 0.000300 NO Maximum Displacement 0.561294 0.001800 NO RMS Displacement 0.105484 0.001200 NO Predicted change in Energy=-5.189698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.165055 -0.737566 -0.729029 2 1 0 2.729708 -1.201486 -1.514481 3 6 0 2.113175 0.657583 -0.652598 4 1 0 2.680587 1.244802 -1.348938 5 6 0 1.272160 -1.458136 0.004776 6 1 0 1.150083 -2.513399 -0.145711 7 6 0 0.893766 -0.918855 1.374360 8 6 0 0.606313 0.608369 1.350735 9 6 0 1.129791 1.253563 0.075621 10 1 0 0.982661 2.314791 -0.006697 11 1 0 0.074434 -1.474016 1.808220 12 1 0 1.764760 -1.089863 1.998950 13 1 0 -0.439295 0.804139 1.500746 14 1 0 1.118629 1.074220 2.184874 15 8 0 -2.167549 0.061300 0.178250 16 6 0 -0.531222 -0.798567 -1.205938 17 6 0 -0.491697 0.569786 -1.319414 18 1 0 -0.221713 -1.510109 -1.932752 19 1 0 -0.109064 1.116676 -2.147534 20 6 0 -1.596195 -1.144665 -0.237262 21 8 0 -1.973419 -2.198846 0.170520 22 6 0 -1.618211 1.128278 -0.539929 23 8 0 -2.038764 2.238857 -0.451888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072842 0.000000 3 C 1.398204 2.139881 0.000000 4 H 2.140058 2.452375 1.073161 0.000000 5 C 1.361966 2.120957 2.369749 3.334979 0.000000 6 H 2.126972 2.467765 3.352552 4.232526 1.072906 7 C 2.464404 3.434526 2.842652 3.910307 1.519792 8 C 2.926882 3.999230 2.507269 3.463509 2.554486 9 C 2.384078 3.333980 1.361080 2.105805 2.716358 10 H 3.352120 4.205923 2.107508 2.414424 3.784035 11 H 3.369078 4.262053 3.841328 4.914434 2.164997 12 H 2.779607 3.645240 3.194630 4.183032 2.086866 13 H 3.759174 4.812141 3.342674 4.248358 3.207006 14 H 3.587256 4.632455 3.035450 3.867382 3.345030 15 O 4.498089 5.333207 4.401188 5.218947 3.764356 16 C 2.738809 3.300183 3.069103 3.809399 2.270032 17 C 3.019281 3.681428 2.690300 3.243441 2.996188 18 H 2.782523 2.996847 3.433568 4.043974 2.447115 19 H 3.259140 3.719309 2.717342 2.904535 3.629032 20 C 3.815045 4.510871 4.144880 5.023569 2.895567 21 O 4.480122 5.094444 5.053410 5.985586 3.333152 22 C 4.222587 5.028116 3.762644 4.375813 3.916693 23 O 5.158294 5.975231 4.447394 4.905621 4.983826 6 7 8 9 10 6 H 0.000000 7 C 2.217855 0.000000 8 C 3.504350 1.554220 0.000000 9 C 3.773513 2.542013 1.521913 0.000000 10 H 4.833092 3.517342 2.212722 1.074537 0.000000 11 H 2.460728 1.080621 2.197388 3.399318 4.298123 12 H 2.646479 1.085351 2.155498 3.097422 4.028147 13 H 4.030260 2.182139 1.074302 2.166793 2.564452 14 H 4.278273 2.163295 1.084100 2.116893 2.522001 15 O 4.211972 3.429728 3.060771 3.507774 3.877660 16 C 2.625169 2.950084 3.132097 2.934723 3.663744 17 C 3.684976 3.375201 2.887354 2.245640 2.634768 18 H 2.466157 3.539896 3.994354 3.673964 4.448603 19 H 4.332458 4.189606 3.606664 2.548709 2.685242 20 C 3.069830 2.974596 3.232013 3.644228 4.321053 21 O 3.155188 3.362790 3.991037 4.643064 5.398401 22 C 4.591369 3.763680 2.965371 2.818886 2.908038 23 O 5.731180 4.680391 3.592266 3.359883 3.054990 11 12 13 14 15 11 H 0.000000 12 H 1.743890 0.000000 13 H 2.355514 2.948442 0.000000 14 H 2.779517 2.266122 1.722818 0.000000 15 O 3.168673 4.483657 2.299493 3.981396 0.000000 16 C 3.147730 3.953188 3.146944 4.210338 2.309311 17 C 3.778853 4.342531 2.830366 3.889427 2.304351 18 H 3.752850 4.425038 4.146323 5.042829 3.272909 19 H 4.732161 5.057011 3.676503 4.503198 3.280313 20 C 2.661479 4.037284 2.856033 4.261509 1.397658 21 O 2.720505 4.306621 3.625045 4.932681 2.268481 22 C 3.892402 4.776039 2.378921 3.862353 1.398569 23 O 4.833128 5.617275 2.903360 4.275281 2.270554 16 17 18 19 20 16 C 0.000000 17 C 1.373619 0.000000 18 H 1.063177 2.185186 0.000000 19 H 2.175541 1.063616 2.637958 0.000000 20 C 1.480637 2.308747 2.213016 3.312758 0.000000 21 O 2.436257 3.475733 2.822513 4.454422 1.191587 22 C 2.310378 1.479373 3.294124 2.205007 2.293112 23 O 3.473791 2.435532 4.421468 2.803256 3.419087 21 22 23 21 O 0.000000 22 C 3.420623 0.000000 23 O 4.481615 1.190799 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368486 -0.197919 -0.796334 2 1 0 2.945737 -0.440359 -1.667536 3 6 0 2.111112 1.142843 -0.494522 4 1 0 2.537736 1.912419 -1.108866 5 6 0 1.643345 -1.155165 -0.153838 6 1 0 1.672995 -2.180847 -0.467248 7 6 0 1.275559 -0.898782 1.298322 8 6 0 0.759466 0.548528 1.531864 9 6 0 1.097190 1.456076 0.357761 10 1 0 0.786281 2.480231 0.453003 11 1 0 0.578895 -1.637146 1.668757 12 1 0 2.200320 -1.022151 1.852925 13 1 0 -0.292049 0.549857 1.751953 14 1 0 1.247388 0.957100 2.409516 15 8 0 -1.968569 -0.248089 0.395403 16 6 0 -0.312331 -0.614377 -1.171641 17 6 0 -0.487557 0.743838 -1.064981 18 1 0 0.054421 -1.147962 -2.014924 19 1 0 -0.245483 1.464758 -1.808589 20 6 0 -1.248937 -1.269714 -0.230583 21 8 0 -1.435652 -2.420315 0.016671 22 6 0 -1.633740 0.989858 -0.162604 23 8 0 -2.211001 1.992528 0.119219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2140300 0.8889980 0.6814655 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8363151990 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998569 -0.042833 -0.009409 -0.030598 Ang= -6.13 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.601481953 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002497938 0.001995125 -0.004622000 2 1 0.000639353 0.000044241 0.000000043 3 6 0.008847584 -0.002440838 -0.006555037 4 1 0.000333206 -0.000580060 -0.000595965 5 6 -0.003478876 -0.002898235 0.005360456 6 1 0.001978869 -0.000431577 -0.000049216 7 6 0.000062012 -0.000662580 0.001137269 8 6 -0.000151222 -0.001004321 -0.001085515 9 6 -0.005617930 0.007444425 0.008037069 10 1 -0.001000069 -0.000148585 -0.000037928 11 1 -0.000833716 0.000816730 -0.001518890 12 1 -0.001165330 -0.001220514 0.001011040 13 1 -0.001047669 0.000735951 0.000233484 14 1 0.001934554 -0.000181801 -0.001010277 15 8 -0.001968490 0.000634706 -0.000637801 16 6 0.002315091 -0.000113161 0.001163184 17 6 -0.002129747 -0.002732839 -0.003185133 18 1 -0.000632054 0.000394826 -0.000268319 19 1 0.000288614 0.000496503 0.000426434 20 6 -0.002756171 -0.000005350 -0.001992988 21 8 0.001028876 0.000577751 0.000844475 22 6 0.000654022 -0.000207471 0.003408235 23 8 0.000201153 -0.000512924 -0.000062619 ------------------------------------------------------------------- Cartesian Forces: Max 0.008847584 RMS 0.002538642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011051223 RMS 0.001222364 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07326 0.00190 0.00360 0.00843 0.01024 Eigenvalues --- 0.01415 0.01792 0.02033 0.02361 0.02713 Eigenvalues --- 0.02866 0.03013 0.03573 0.03631 0.04216 Eigenvalues --- 0.04439 0.04505 0.04573 0.04695 0.04969 Eigenvalues --- 0.05154 0.05471 0.05683 0.06032 0.07283 Eigenvalues --- 0.07545 0.07986 0.08176 0.09274 0.09425 Eigenvalues --- 0.11433 0.12235 0.12509 0.13109 0.14408 Eigenvalues --- 0.16522 0.17830 0.20814 0.21609 0.23790 Eigenvalues --- 0.23867 0.24765 0.24944 0.26411 0.30670 Eigenvalues --- 0.32805 0.36912 0.37336 0.37634 0.37935 Eigenvalues --- 0.38137 0.38191 0.38344 0.38412 0.38461 Eigenvalues --- 0.40103 0.40167 0.41687 0.43404 0.45815 Eigenvalues --- 0.63825 1.03352 1.04630 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D11 1 0.59775 0.56499 0.13453 -0.13434 -0.12648 D71 D73 R5 D44 D17 1 0.12378 -0.11812 -0.11658 0.11606 -0.11182 RFO step: Lambda0=2.902059960D-06 Lambda=-2.75818306D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05009083 RMS(Int)= 0.00158950 Iteration 2 RMS(Cart)= 0.00192943 RMS(Int)= 0.00036656 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00036655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02738 0.00032 0.00000 0.00087 0.00087 2.02825 R2 2.64222 0.00058 0.00000 0.00025 0.00012 2.64234 R3 2.57374 0.00692 0.00000 0.01996 0.01985 2.59360 R4 2.02798 0.00025 0.00000 -0.00005 -0.00005 2.02793 R5 2.57207 0.01105 0.00000 0.02460 0.02458 2.59665 R6 2.02750 0.00021 0.00000 0.00165 0.00165 2.02915 R7 2.87199 0.00047 0.00000 -0.00415 -0.00422 2.86777 R8 4.28974 0.00153 0.00000 -0.03040 -0.03068 4.25906 R9 2.93705 0.00102 0.00000 0.00410 0.00424 2.94129 R10 2.04208 -0.00040 0.00000 -0.00218 -0.00218 2.03990 R11 2.05102 -0.00016 0.00000 -0.00102 -0.00102 2.05000 R12 2.87600 -0.00044 0.00000 -0.00253 -0.00239 2.87361 R13 2.03014 0.00119 0.00000 0.00676 0.00676 2.03690 R14 2.04865 0.00006 0.00000 0.00081 0.00081 2.04946 R15 2.03058 -0.00001 0.00000 -0.00088 -0.00088 2.02970 R16 4.24365 0.00166 0.00000 0.03925 0.03953 4.28318 R17 2.64119 0.00017 0.00000 -0.00313 -0.00303 2.63816 R18 2.64291 -0.00086 0.00000 -0.00417 -0.00422 2.63869 R19 2.59576 0.00001 0.00000 0.00123 0.00122 2.59698 R20 2.00911 -0.00026 0.00000 0.00051 0.00051 2.00963 R21 2.79800 0.00130 0.00000 0.00753 0.00763 2.80563 R22 2.00994 0.00003 0.00000 -0.00087 -0.00087 2.00908 R23 2.79561 0.00154 0.00000 0.00384 0.00373 2.79934 R24 2.25177 -0.00055 0.00000 -0.00090 -0.00090 2.25087 R25 2.25028 -0.00055 0.00000 0.00018 0.00018 2.25046 A1 2.08406 -0.00033 0.00000 -0.00180 -0.00155 2.08251 A2 2.10682 0.00015 0.00000 -0.00743 -0.00723 2.09959 A3 2.06477 0.00025 0.00000 0.01176 0.01128 2.07605 A4 2.08392 0.00023 0.00000 0.00082 0.00101 2.08493 A5 2.08630 -0.00213 0.00000 -0.01032 -0.01071 2.07559 A6 2.08240 0.00187 0.00000 0.01201 0.01218 2.09458 A7 2.11693 -0.00117 0.00000 -0.02599 -0.02612 2.09081 A8 2.04995 0.00097 0.00000 0.02056 0.02013 2.07008 A9 1.65062 0.00053 0.00000 0.00797 0.00837 1.65899 A10 2.03429 0.00027 0.00000 0.00124 0.00187 2.03616 A11 1.69167 0.00051 0.00000 0.02151 0.02196 1.71363 A12 1.75152 -0.00128 0.00000 -0.02127 -0.02192 1.72959 A13 1.96170 -0.00025 0.00000 0.00023 -0.00186 1.95984 A14 1.94797 -0.00006 0.00000 -0.00543 -0.00456 1.94341 A15 1.83681 0.00021 0.00000 0.01124 0.01158 1.84838 A16 1.95055 0.00000 0.00000 -0.00474 -0.00437 1.94618 A17 1.88809 0.00024 0.00000 0.00732 0.00808 1.89616 A18 1.87179 -0.00010 0.00000 -0.00753 -0.00781 1.86398 A19 1.94517 0.00185 0.00000 0.02272 0.02113 1.96630 A20 1.93580 -0.00040 0.00000 0.00161 0.00215 1.93795 A21 1.89985 -0.00039 0.00000 -0.00433 -0.00369 1.89616 A22 1.95467 -0.00101 0.00000 -0.01407 -0.01383 1.94084 A23 1.87543 -0.00090 0.00000 -0.01629 -0.01566 1.85977 A24 1.84856 0.00078 0.00000 0.00906 0.00867 1.85723 A25 2.10732 -0.00006 0.00000 -0.00597 -0.00637 2.10095 A26 2.08333 0.00009 0.00000 0.01349 0.01346 2.09680 A27 1.62682 0.00047 0.00000 -0.00541 -0.00514 1.62167 A28 2.02169 0.00024 0.00000 -0.00433 -0.00389 2.01780 A29 1.71432 -0.00164 0.00000 -0.00301 -0.00359 1.71073 A30 1.72568 0.00047 0.00000 0.00072 0.00086 1.72654 A31 1.92308 -0.00088 0.00000 0.00024 -0.00003 1.92305 A32 1.88667 0.00045 0.00000 0.00005 -0.00049 1.88617 A33 1.50964 -0.00009 0.00000 0.02996 0.03031 1.53995 A34 1.72598 0.00058 0.00000 0.01238 0.01268 1.73866 A35 2.21660 0.00027 0.00000 -0.00909 -0.00911 2.20750 A36 1.88346 -0.00060 0.00000 -0.00401 -0.00449 1.87897 A37 2.09462 -0.00005 0.00000 -0.00659 -0.00717 2.08746 A38 1.84708 0.00062 0.00000 0.00926 0.00882 1.85589 A39 1.63820 -0.00085 0.00000 -0.02699 -0.02683 1.61137 A40 1.67857 -0.00027 0.00000 -0.01354 -0.01315 1.66541 A41 2.19800 0.00058 0.00000 0.00857 0.00891 2.20691 A42 1.88666 -0.00039 0.00000 0.00348 0.00296 1.88961 A43 2.08296 0.00007 0.00000 0.00425 0.00383 2.08679 A44 1.86172 0.00097 0.00000 0.00447 0.00431 1.86603 A45 2.13199 -0.00054 0.00000 -0.00075 -0.00082 2.13118 A46 2.28947 -0.00043 0.00000 -0.00363 -0.00369 2.28577 A47 1.85632 0.00106 0.00000 0.00481 0.00440 1.86071 A48 2.13510 -0.00050 0.00000 -0.00163 -0.00145 2.13365 A49 2.29158 -0.00054 0.00000 -0.00298 -0.00280 2.28878 D1 -0.05605 0.00024 0.00000 0.03134 0.03137 -0.02468 D2 2.82074 0.00040 0.00000 0.04380 0.04391 2.86465 D3 -2.94965 -0.00009 0.00000 0.02117 0.02105 -2.92859 D4 -0.07285 0.00007 0.00000 0.03363 0.03359 -0.03926 D5 0.05962 0.00007 0.00000 0.00798 0.00801 0.06763 D6 2.76260 0.00032 0.00000 -0.00186 -0.00148 2.76113 D7 -1.70252 -0.00064 0.00000 -0.01743 -0.01765 -1.72017 D8 2.94985 0.00033 0.00000 0.01916 0.01931 2.96916 D9 -0.63035 0.00059 0.00000 0.00933 0.00982 -0.62053 D10 1.18771 -0.00037 0.00000 -0.00625 -0.00635 1.18136 D11 0.60178 -0.00089 0.00000 -0.01020 -0.01063 0.59115 D12 -2.95159 -0.00009 0.00000 -0.00230 -0.00248 -2.95407 D13 -1.17040 0.00075 0.00000 -0.00225 -0.00216 -1.17256 D14 -2.80438 -0.00098 0.00000 0.00055 0.00026 -2.80412 D15 -0.07456 -0.00018 0.00000 0.00845 0.00840 -0.06616 D16 1.70662 0.00066 0.00000 0.00850 0.00872 1.71535 D17 0.78137 -0.00039 0.00000 -0.08882 -0.08860 0.69276 D18 2.98881 -0.00064 0.00000 -0.09938 -0.09954 2.88926 D19 -1.26972 -0.00067 0.00000 -0.10455 -0.10445 -1.37417 D20 -2.77798 -0.00053 0.00000 -0.10541 -0.10508 -2.88307 D21 -0.57054 -0.00077 0.00000 -0.11597 -0.11603 -0.68657 D22 1.45412 -0.00081 0.00000 -0.12114 -0.12094 1.33318 D23 -0.97680 -0.00057 0.00000 -0.09194 -0.09132 -1.06812 D24 1.23064 -0.00082 0.00000 -0.10250 -0.10226 1.12838 D25 -3.02789 -0.00085 0.00000 -0.10767 -0.10717 -3.13506 D26 -0.86417 -0.00109 0.00000 -0.02206 -0.02227 -0.88645 D27 1.36817 -0.00076 0.00000 -0.02076 -0.02065 1.34752 D28 -2.82333 -0.00081 0.00000 -0.02285 -0.02252 -2.84584 D29 -2.99900 -0.00008 0.00000 -0.00073 -0.00121 -3.00021 D30 -0.76665 0.00025 0.00000 0.00056 0.00041 -0.76624 D31 1.32503 0.00020 0.00000 -0.00152 -0.00145 1.32358 D32 1.21273 -0.00020 0.00000 -0.00287 -0.00368 1.20905 D33 -2.83811 0.00013 0.00000 -0.00158 -0.00206 -2.84017 D34 -0.74643 0.00008 0.00000 -0.00366 -0.00393 -0.75035 D35 -0.26901 0.00033 0.00000 0.10569 0.10604 -0.16297 D36 1.92162 0.00008 0.00000 0.10551 0.10550 2.02713 D37 -2.33442 0.00057 0.00000 0.11484 0.11505 -2.21938 D38 -2.47506 0.00061 0.00000 0.11664 0.11709 -2.35796 D39 -0.28443 0.00037 0.00000 0.11645 0.11656 -0.16786 D40 1.74271 0.00085 0.00000 0.12578 0.12610 1.86882 D41 1.75139 0.00058 0.00000 0.12404 0.12418 1.87556 D42 -2.34117 0.00034 0.00000 0.12386 0.12364 -2.21753 D43 -0.31403 0.00082 0.00000 0.13319 0.13318 -0.18085 D44 -0.38070 0.00005 0.00000 -0.06790 -0.06806 -0.44877 D45 -3.12433 -0.00069 0.00000 -0.07958 -0.07982 3.07903 D46 1.34245 -0.00042 0.00000 -0.07762 -0.07785 1.26460 D47 -2.56083 -0.00007 0.00000 -0.07674 -0.07647 -2.63729 D48 0.97873 -0.00081 0.00000 -0.08842 -0.08823 0.89050 D49 -0.83767 -0.00054 0.00000 -0.08646 -0.08626 -0.92393 D50 1.69931 0.00009 0.00000 -0.07021 -0.07034 1.62896 D51 -1.04432 -0.00066 0.00000 -0.08188 -0.08210 -1.12642 D52 -2.86072 -0.00039 0.00000 -0.07993 -0.08013 -2.94086 D53 1.15672 0.00027 0.00000 -0.02359 -0.02323 1.13349 D54 -1.09633 -0.00020 0.00000 -0.02450 -0.02443 -1.12075 D55 3.09090 -0.00010 0.00000 -0.02248 -0.02273 3.06817 D56 -0.96723 0.00049 0.00000 -0.01591 -0.01516 -0.98239 D57 3.06290 0.00002 0.00000 -0.01682 -0.01636 3.04655 D58 0.96694 0.00012 0.00000 -0.01481 -0.01466 0.95229 D59 -3.02528 0.00054 0.00000 -0.01082 -0.01041 -3.03569 D60 1.00485 0.00007 0.00000 -0.01173 -0.01161 0.99325 D61 -1.09110 0.00017 0.00000 -0.00971 -0.00991 -1.10101 D62 0.08668 -0.00012 0.00000 -0.00649 -0.00662 0.08006 D63 -3.05116 -0.00072 0.00000 -0.02951 -0.02979 -3.08095 D64 -0.14715 0.00070 0.00000 0.03839 0.03851 -0.10864 D65 3.01314 -0.00010 0.00000 0.02816 0.02826 3.04139 D66 -0.17051 0.00028 0.00000 0.03146 0.03148 -0.13903 D67 1.69658 -0.00004 0.00000 0.00758 0.00753 1.70412 D68 -1.95317 0.00048 0.00000 0.04161 0.04156 -1.91161 D69 -1.90785 -0.00008 0.00000 -0.00436 -0.00426 -1.91211 D70 -0.04076 -0.00041 0.00000 -0.02825 -0.02820 -0.06896 D71 2.59268 0.00011 0.00000 0.00578 0.00582 2.59850 D72 1.68048 0.00087 0.00000 0.04382 0.04373 1.72420 D73 -2.73562 0.00055 0.00000 0.01993 0.01978 -2.71583 D74 -0.10218 0.00107 0.00000 0.05397 0.05381 -0.04838 D75 1.97539 -0.00002 0.00000 -0.02674 -0.02726 1.94812 D76 -1.17043 0.00065 0.00000 -0.00084 -0.00125 -1.17169 D77 0.01370 -0.00057 0.00000 -0.03071 -0.03059 -0.01690 D78 -3.13212 0.00011 0.00000 -0.00481 -0.00458 -3.13671 D79 -2.71808 0.00020 0.00000 0.01431 0.01414 -2.70393 D80 0.41929 0.00088 0.00000 0.04021 0.04015 0.45944 D81 -1.74636 -0.00146 0.00000 -0.06304 -0.06276 -1.80911 D82 1.37422 -0.00056 0.00000 -0.05150 -0.05121 1.32301 D83 0.15440 -0.00099 0.00000 -0.05747 -0.05765 0.09675 D84 -3.00821 -0.00008 0.00000 -0.04593 -0.04610 -3.05431 D85 2.82704 -0.00032 0.00000 -0.02458 -0.02462 2.80242 D86 -0.33557 0.00058 0.00000 -0.01304 -0.01307 -0.34864 Item Value Threshold Converged? Maximum Force 0.011051 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.228105 0.001800 NO RMS Displacement 0.050025 0.001200 NO Predicted change in Energy=-1.831928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.175801 -0.724050 -0.724038 2 1 0 2.759120 -1.205936 -1.485289 3 6 0 2.127038 0.672680 -0.680193 4 1 0 2.690958 1.243080 -1.393115 5 6 0 1.269067 -1.443895 0.013077 6 1 0 1.187608 -2.504992 -0.129910 7 6 0 0.839238 -0.903878 1.364600 8 6 0 0.645171 0.640358 1.348770 9 6 0 1.143521 1.280305 0.062504 10 1 0 0.978018 2.337995 -0.024279 11 1 0 -0.042496 -1.409864 1.727610 12 1 0 1.644053 -1.145215 2.050784 13 1 0 -0.382071 0.903229 1.542414 14 1 0 1.228931 1.071401 2.154762 15 8 0 -2.182692 0.008227 0.176664 16 6 0 -0.519912 -0.817579 -1.206304 17 6 0 -0.505156 0.552527 -1.312086 18 1 0 -0.214320 -1.512553 -1.950984 19 1 0 -0.131833 1.118808 -2.130780 20 6 0 -1.604840 -1.184655 -0.261606 21 8 0 -1.973563 -2.247730 0.129105 22 6 0 -1.616798 1.093244 -0.495837 23 8 0 -2.020848 2.205352 -0.360987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073303 0.000000 3 C 1.398268 2.139370 0.000000 4 H 2.140713 2.451698 1.073136 0.000000 5 C 1.372473 2.126496 2.386761 3.349476 0.000000 6 H 2.121619 2.448315 3.359008 4.231287 1.073782 7 C 2.486191 3.449500 2.885332 3.955160 1.517559 8 C 2.915643 3.988668 2.512701 3.473680 2.552926 9 C 2.387821 3.344730 1.374087 2.124800 2.727539 10 H 3.361617 4.226858 2.126910 2.450860 3.793257 11 H 3.376649 4.267711 3.852452 4.924308 2.158930 12 H 2.856532 3.708217 3.316060 4.319770 2.093340 13 H 3.785175 4.845890 3.359876 4.263372 3.251787 14 H 3.522456 4.558258 3.000425 3.841150 3.303807 15 O 4.510428 5.353297 4.444038 5.267023 3.748341 16 C 2.740109 3.313715 3.082857 3.819804 2.253798 17 C 3.027041 3.711831 2.709643 3.270867 2.981547 18 H 2.799966 3.025265 3.445592 4.042940 2.462252 19 H 3.271119 3.765461 2.721347 2.920229 3.622994 20 C 3.836567 4.532328 4.189489 5.062419 2.898619 21 O 4.501853 5.107827 5.098891 6.021683 3.342793 22 C 4.211703 5.041220 3.771892 4.402763 3.876117 23 O 5.130795 5.979049 4.433501 4.918574 4.927521 6 7 8 9 10 6 H 0.000000 7 C 2.217766 0.000000 8 C 3.517664 1.556463 0.000000 9 C 3.790441 2.560996 1.520647 0.000000 10 H 4.848671 3.529587 2.208625 1.074072 0.000000 11 H 2.482508 1.079469 2.195408 3.378790 4.261105 12 H 2.610127 1.084813 2.163068 3.175995 4.108801 13 H 4.108106 2.188344 1.077880 2.158646 2.522484 14 H 4.244058 2.162856 1.084527 2.104396 2.532872 15 O 4.215350 3.372713 3.125737 3.562992 3.931703 16 C 2.630895 2.909344 3.164080 2.962769 3.687632 17 C 3.689364 3.330639 2.900193 2.266559 2.654458 18 H 2.503327 3.531793 4.032632 3.701070 4.467727 19 H 4.344689 4.153543 3.597210 2.542263 2.674983 20 C 3.091666 2.949051 3.314594 3.706017 4.374534 21 O 3.182181 3.353243 4.084899 4.708257 5.455661 22 C 4.576668 3.671762 2.953673 2.822427 2.916307 23 O 5.703939 4.563447 3.532722 3.323896 3.020623 11 12 13 14 15 11 H 0.000000 12 H 1.737506 0.000000 13 H 2.345209 2.925704 0.000000 14 H 2.820578 2.257549 1.731641 0.000000 15 O 2.999476 4.414378 2.430749 4.084408 0.000000 16 C 3.030937 3.924119 3.245864 4.233612 2.315036 17 C 3.647572 4.337086 2.878595 3.910924 2.307979 18 H 3.684036 4.427486 4.250644 5.061318 3.273247 19 H 4.614037 5.075928 3.688015 4.496643 3.280810 20 C 2.539413 3.987983 3.018098 4.354180 1.396052 21 O 2.643153 4.242114 3.802477 5.037449 2.266128 22 C 3.699688 4.704160 2.390633 3.889001 1.396336 23 O 4.620162 5.520365 2.829143 4.263321 2.267735 16 17 18 19 20 16 C 0.000000 17 C 1.374263 0.000000 18 H 1.063449 2.181130 0.000000 19 H 2.180563 1.063158 2.638785 0.000000 20 C 1.484677 2.308812 2.212478 3.312024 0.000000 21 O 2.437570 3.474865 2.821736 4.453384 1.191109 22 C 2.314987 1.481346 3.297661 2.208804 2.289941 23 O 3.479293 2.435927 4.428820 2.807334 3.416882 21 22 23 21 O 0.000000 22 C 3.417592 0.000000 23 O 4.480219 1.190893 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364354 -0.358883 -0.759780 2 1 0 2.952348 -0.689269 -1.594697 3 6 0 2.195631 1.011787 -0.540803 4 1 0 2.674462 1.713808 -1.196172 5 6 0 1.558554 -1.243214 -0.087226 6 1 0 1.563815 -2.282212 -0.358267 7 6 0 1.145075 -0.912513 1.334975 8 6 0 0.816137 0.597729 1.518133 9 6 0 1.197545 1.431707 0.305130 10 1 0 0.936369 2.472279 0.356397 11 1 0 0.328422 -1.537959 1.662311 12 1 0 1.998303 -1.159579 1.957694 13 1 0 -0.220284 0.739210 1.778210 14 1 0 1.396018 0.980313 2.350940 15 8 0 -1.995976 -0.146752 0.374453 16 6 0 -0.331983 -0.642173 -1.156911 17 6 0 -0.441974 0.726133 -1.091807 18 1 0 -0.000965 -1.210835 -1.992360 19 1 0 -0.157264 1.419249 -1.846018 20 6 0 -1.336523 -1.219391 -0.228481 21 8 0 -1.592670 -2.351380 0.039346 22 6 0 -1.558362 1.059194 -0.176856 23 8 0 -2.051598 2.104725 0.109166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2070477 0.8908863 0.6804107 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.8930888345 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999447 0.014090 0.003280 0.029954 Ang= 3.81 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603006144 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000906380 0.000311159 0.000742040 2 1 -0.000064355 -0.000036965 0.000122591 3 6 -0.001902984 -0.000506833 0.002032433 4 1 -0.000151811 0.000113591 0.000107844 5 6 0.001853996 0.001110542 -0.001569832 6 1 -0.000045300 -0.000028083 0.000713378 7 6 0.000032043 0.000031396 -0.000481928 8 6 -0.000676953 0.000779420 -0.000324316 9 6 0.001294016 -0.002080131 -0.001685187 10 1 -0.000084858 -0.000063615 -0.000779311 11 1 -0.000419676 -0.000232268 -0.000650516 12 1 -0.000287294 -0.000320278 0.000368878 13 1 0.000566759 0.000251253 0.001204355 14 1 0.000166411 0.000009258 -0.000221852 15 8 0.000762156 -0.000033414 0.000138865 16 6 0.000014865 0.000573300 -0.000315640 17 6 -0.000503490 0.000196645 0.001179338 18 1 0.000046246 -0.000101039 0.000089395 19 1 -0.000178994 0.000208884 0.000004175 20 6 0.000988196 0.000101016 0.000385062 21 8 -0.000397889 -0.000311650 -0.000180486 22 6 -0.000352702 -0.000230071 -0.001277358 23 8 0.000247997 0.000257882 0.000398073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080131 RMS 0.000734960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002446151 RMS 0.000363627 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07329 0.00052 0.00394 0.00916 0.01042 Eigenvalues --- 0.01426 0.01797 0.02034 0.02356 0.02711 Eigenvalues --- 0.02885 0.03035 0.03581 0.03633 0.04232 Eigenvalues --- 0.04450 0.04499 0.04577 0.04719 0.04970 Eigenvalues --- 0.05147 0.05465 0.05685 0.06042 0.07296 Eigenvalues --- 0.07570 0.07994 0.08176 0.09276 0.09427 Eigenvalues --- 0.11441 0.12280 0.12538 0.13130 0.14416 Eigenvalues --- 0.16546 0.17841 0.20877 0.21638 0.23812 Eigenvalues --- 0.24056 0.24819 0.24976 0.26485 0.30698 Eigenvalues --- 0.32846 0.36912 0.37336 0.37651 0.37938 Eigenvalues --- 0.38138 0.38192 0.38344 0.38413 0.38461 Eigenvalues --- 0.40106 0.40169 0.41736 0.43461 0.45882 Eigenvalues --- 0.63932 1.03354 1.04631 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D11 1 0.59744 0.56530 0.13499 -0.13386 -0.12635 D71 D73 D44 R5 D9 1 0.12320 -0.11821 0.11732 -0.11667 0.11180 RFO step: Lambda0=1.547990790D-07 Lambda=-1.24065996D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08046391 RMS(Int)= 0.00285435 Iteration 2 RMS(Cart)= 0.00355304 RMS(Int)= 0.00065939 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00065938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02825 -0.00011 0.00000 -0.00079 -0.00079 2.02746 R2 2.64234 -0.00092 0.00000 -0.00514 -0.00429 2.63806 R3 2.59360 -0.00186 0.00000 -0.01297 -0.01254 2.58105 R4 2.02793 -0.00009 0.00000 0.00009 0.00009 2.02803 R5 2.59665 -0.00245 0.00000 -0.01177 -0.01138 2.58527 R6 2.02915 -0.00006 0.00000 -0.00001 -0.00001 2.02914 R7 2.86777 -0.00042 0.00000 0.00341 0.00328 2.87105 R8 4.25906 -0.00023 0.00000 0.05123 0.05112 4.31018 R9 2.94129 0.00015 0.00000 0.00929 0.00899 2.95028 R10 2.03990 0.00023 0.00000 -0.00011 -0.00011 2.03980 R11 2.05000 0.00009 0.00000 0.00060 0.00060 2.05060 R12 2.87361 -0.00002 0.00000 -0.00508 -0.00517 2.86843 R13 2.03690 -0.00026 0.00000 -0.00006 -0.00006 2.03683 R14 2.04946 -0.00007 0.00000 0.00017 0.00017 2.04963 R15 2.02970 0.00001 0.00000 0.00010 0.00010 2.02981 R16 4.28318 -0.00072 0.00000 -0.05467 -0.05489 4.22828 R17 2.63816 0.00001 0.00000 0.00128 0.00110 2.63925 R18 2.63869 0.00006 0.00000 -0.00351 -0.00368 2.63502 R19 2.59698 -0.00050 0.00000 -0.00320 -0.00354 2.59344 R20 2.00963 0.00002 0.00000 -0.00052 -0.00052 2.00911 R21 2.80563 -0.00052 0.00000 -0.00914 -0.00906 2.79657 R22 2.00908 0.00005 0.00000 0.00090 0.00090 2.00997 R23 2.79934 -0.00073 0.00000 -0.00171 -0.00165 2.79768 R24 2.25087 0.00034 0.00000 0.00092 0.00092 2.25179 R25 2.25046 0.00020 0.00000 0.00068 0.00068 2.25114 A1 2.08251 0.00019 0.00000 0.00249 0.00283 2.08534 A2 2.09959 0.00001 0.00000 -0.00139 -0.00103 2.09857 A3 2.07605 -0.00021 0.00000 -0.00292 -0.00373 2.07232 A4 2.08493 -0.00021 0.00000 -0.00273 -0.00238 2.08256 A5 2.07559 0.00078 0.00000 0.00750 0.00665 2.08223 A6 2.09458 -0.00057 0.00000 -0.00491 -0.00447 2.09011 A7 2.09081 0.00033 0.00000 0.01648 0.01678 2.10759 A8 2.07008 0.00005 0.00000 0.01691 0.01586 2.08594 A9 1.65899 0.00009 0.00000 -0.01167 -0.01164 1.64735 A10 2.03616 -0.00038 0.00000 -0.01932 -0.01908 2.01709 A11 1.71363 0.00017 0.00000 0.00198 0.00222 1.71585 A12 1.72959 -0.00024 0.00000 -0.02185 -0.02233 1.70727 A13 1.95984 0.00015 0.00000 0.01096 0.00779 1.96763 A14 1.94341 -0.00018 0.00000 -0.00719 -0.00626 1.93715 A15 1.84838 -0.00017 0.00000 -0.00149 -0.00056 1.84782 A16 1.94618 0.00015 0.00000 0.00917 0.01019 1.95637 A17 1.89616 0.00001 0.00000 -0.00490 -0.00408 1.89208 A18 1.86398 0.00003 0.00000 -0.00819 -0.00868 1.85530 A19 1.96630 -0.00076 0.00000 -0.00467 -0.00786 1.95844 A20 1.93795 0.00030 0.00000 0.01009 0.01097 1.94892 A21 1.89616 0.00015 0.00000 -0.00276 -0.00197 1.89419 A22 1.94084 0.00045 0.00000 0.01644 0.01750 1.95834 A23 1.85977 0.00026 0.00000 -0.01180 -0.01102 1.84874 A24 1.85723 -0.00038 0.00000 -0.00912 -0.00950 1.84773 A25 2.10095 0.00005 0.00000 -0.01339 -0.01489 2.08607 A26 2.09680 -0.00006 0.00000 -0.01159 -0.01103 2.08576 A27 1.62167 0.00016 0.00000 0.03015 0.03018 1.65185 A28 2.01780 0.00000 0.00000 0.01410 0.01464 2.03244 A29 1.71073 0.00020 0.00000 0.02339 0.02307 1.73381 A30 1.72654 -0.00034 0.00000 -0.02720 -0.02674 1.69980 A31 1.92305 0.00027 0.00000 0.00022 -0.00010 1.92295 A32 1.88617 0.00008 0.00000 -0.00905 -0.01136 1.87482 A33 1.53995 0.00006 0.00000 0.02255 0.02346 1.56341 A34 1.73866 -0.00034 0.00000 -0.05395 -0.05307 1.68558 A35 2.20750 -0.00008 0.00000 0.01027 0.01042 2.21792 A36 1.87897 0.00012 0.00000 0.00554 0.00504 1.88401 A37 2.08746 0.00004 0.00000 0.00096 0.00073 2.08819 A38 1.85589 -0.00031 0.00000 0.01896 0.01687 1.87277 A39 1.61137 0.00030 0.00000 -0.02136 -0.02045 1.59093 A40 1.66541 -0.00015 0.00000 0.00479 0.00556 1.67098 A41 2.20691 -0.00026 0.00000 0.00098 0.00125 2.20816 A42 1.88961 0.00039 0.00000 -0.00294 -0.00278 1.88683 A43 2.08679 -0.00007 0.00000 0.00195 0.00169 2.08849 A44 1.86603 -0.00036 0.00000 -0.00443 -0.00458 1.86145 A45 2.13118 0.00014 0.00000 -0.00010 -0.00006 2.13111 A46 2.28577 0.00022 0.00000 0.00477 0.00481 2.29059 A47 1.86071 -0.00044 0.00000 -0.00115 -0.00139 1.85932 A48 2.13365 0.00023 0.00000 0.00182 0.00184 2.13549 A49 2.28878 0.00021 0.00000 -0.00083 -0.00079 2.28800 D1 -0.02468 0.00003 0.00000 0.01609 0.01612 -0.00856 D2 2.86465 -0.00003 0.00000 0.01476 0.01459 2.87924 D3 -2.92859 0.00010 0.00000 0.02477 0.02509 -2.90350 D4 -0.03926 0.00004 0.00000 0.02344 0.02356 -0.01570 D5 0.06763 0.00013 0.00000 -0.00807 -0.00832 0.05931 D6 2.76113 0.00002 0.00000 0.02153 0.02217 2.78330 D7 -1.72017 -0.00019 0.00000 -0.00689 -0.00734 -1.72751 D8 2.96916 0.00009 0.00000 -0.01631 -0.01682 2.95233 D9 -0.62053 -0.00002 0.00000 0.01330 0.01367 -0.60686 D10 1.18136 -0.00023 0.00000 -0.01513 -0.01584 1.16551 D11 0.59115 0.00019 0.00000 0.03310 0.03282 0.62397 D12 -2.95407 0.00016 0.00000 0.00527 0.00565 -2.94842 D13 -1.17256 -0.00015 0.00000 -0.01036 -0.00955 -1.18211 D14 -2.80412 0.00018 0.00000 0.03210 0.03160 -2.77253 D15 -0.06616 0.00015 0.00000 0.00427 0.00443 -0.06173 D16 1.71535 -0.00016 0.00000 -0.01137 -0.01077 1.70458 D17 0.69276 -0.00023 0.00000 -0.10483 -0.10511 0.58765 D18 2.88926 -0.00005 0.00000 -0.08976 -0.09038 2.79889 D19 -1.37417 -0.00021 0.00000 -0.10395 -0.10407 -1.47825 D20 -2.88307 -0.00015 0.00000 -0.06740 -0.06757 -2.95063 D21 -0.68657 0.00002 0.00000 -0.05233 -0.05283 -0.73940 D22 1.33318 -0.00014 0.00000 -0.06652 -0.06653 1.26665 D23 -1.06812 -0.00020 0.00000 -0.08289 -0.08226 -1.15037 D24 1.12838 -0.00003 0.00000 -0.06782 -0.06752 1.06086 D25 -3.13506 -0.00019 0.00000 -0.08202 -0.08122 3.06691 D26 -0.88645 0.00022 0.00000 -0.08749 -0.08703 -0.97347 D27 1.34752 0.00018 0.00000 -0.06962 -0.06920 1.27832 D28 -2.84584 0.00021 0.00000 -0.06795 -0.06803 -2.91387 D29 -3.00021 -0.00017 0.00000 -0.10222 -0.10212 -3.10233 D30 -0.76624 -0.00021 0.00000 -0.08436 -0.08429 -0.85053 D31 1.32358 -0.00018 0.00000 -0.08268 -0.08311 1.24046 D32 1.20905 0.00025 0.00000 -0.07707 -0.07738 1.13167 D33 -2.84017 0.00020 0.00000 -0.05920 -0.05955 -2.89972 D34 -0.75035 0.00023 0.00000 -0.05753 -0.05838 -0.80873 D35 -0.16297 0.00031 0.00000 0.14815 0.14808 -0.01489 D36 2.02713 0.00056 0.00000 0.17435 0.17406 2.20119 D37 -2.21938 0.00035 0.00000 0.16738 0.16757 -2.05180 D38 -2.35796 0.00032 0.00000 0.14195 0.14213 -2.21583 D39 -0.16786 0.00057 0.00000 0.16815 0.16811 0.00025 D40 1.86882 0.00036 0.00000 0.16118 0.16162 2.03044 D41 1.87556 0.00019 0.00000 0.14965 0.14936 2.02492 D42 -2.21753 0.00044 0.00000 0.17584 0.17534 -2.04219 D43 -0.18085 0.00023 0.00000 0.16887 0.16885 -0.01199 D44 -0.44877 -0.00009 0.00000 -0.11972 -0.11948 -0.56824 D45 3.07903 -0.00005 0.00000 -0.08773 -0.08769 2.99134 D46 1.26460 0.00023 0.00000 -0.07282 -0.07350 1.19110 D47 -2.63729 -0.00026 0.00000 -0.14249 -0.14196 -2.77926 D48 0.89050 -0.00022 0.00000 -0.11051 -0.11017 0.78033 D49 -0.92393 0.00006 0.00000 -0.09559 -0.09598 -1.01991 D50 1.62896 -0.00019 0.00000 -0.13335 -0.13320 1.49576 D51 -1.12642 -0.00015 0.00000 -0.10137 -0.10141 -1.22784 D52 -2.94086 0.00014 0.00000 -0.08646 -0.08722 -3.02808 D53 1.13349 -0.00046 0.00000 -0.09318 -0.09341 1.04008 D54 -1.12075 -0.00022 0.00000 -0.09098 -0.09110 -1.21186 D55 3.06817 -0.00017 0.00000 -0.09059 -0.09066 2.97752 D56 -0.98239 -0.00057 0.00000 -0.08880 -0.08862 -1.07102 D57 3.04655 -0.00033 0.00000 -0.08660 -0.08632 2.96023 D58 0.95229 -0.00028 0.00000 -0.08621 -0.08587 0.86642 D59 -3.03569 -0.00054 0.00000 -0.10279 -0.10282 -3.13851 D60 0.99325 -0.00030 0.00000 -0.10058 -0.10051 0.89273 D61 -1.10101 -0.00025 0.00000 -0.10020 -0.10006 -1.20108 D62 0.08006 0.00012 0.00000 0.04449 0.04398 0.12404 D63 -3.08095 0.00023 0.00000 0.05659 0.05589 -3.02506 D64 -0.10864 -0.00018 0.00000 -0.02991 -0.02944 -0.13807 D65 3.04139 0.00026 0.00000 -0.01222 -0.01142 3.02997 D66 -0.13903 0.00002 0.00000 0.09901 0.09902 -0.04002 D67 1.70412 0.00003 0.00000 0.08690 0.08646 1.79058 D68 -1.91161 0.00017 0.00000 0.08722 0.08711 -1.82450 D69 -1.91211 -0.00009 0.00000 0.07137 0.07190 -1.84021 D70 -0.06896 -0.00007 0.00000 0.05926 0.05934 -0.00961 D71 2.59850 0.00006 0.00000 0.05958 0.05999 2.65849 D72 1.72420 -0.00027 0.00000 0.03622 0.03639 1.76059 D73 -2.71583 -0.00026 0.00000 0.02410 0.02384 -2.69200 D74 -0.04838 -0.00013 0.00000 0.02443 0.02448 -0.02389 D75 1.94812 -0.00001 0.00000 -0.07296 -0.07439 1.87374 D76 -1.17169 -0.00013 0.00000 -0.08644 -0.08772 -1.25940 D77 -0.01690 0.00000 0.00000 -0.04240 -0.04211 -0.05900 D78 -3.13671 -0.00012 0.00000 -0.05588 -0.05544 3.09104 D79 -2.70393 -0.00013 0.00000 -0.07768 -0.07763 -2.78156 D80 0.45944 -0.00025 0.00000 -0.09117 -0.09096 0.36849 D81 -1.80911 0.00048 0.00000 -0.01961 -0.01793 -1.82704 D82 1.32301 -0.00002 0.00000 -0.03947 -0.03811 1.28490 D83 0.09675 0.00017 0.00000 0.00197 0.00174 0.09849 D84 -3.05431 -0.00032 0.00000 -0.01788 -0.01843 -3.07275 D85 2.80242 0.00023 0.00000 0.00209 0.00231 2.80474 D86 -0.34864 -0.00027 0.00000 -0.01777 -0.01787 -0.36651 Item Value Threshold Converged? Maximum Force 0.002446 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.321982 0.001800 NO RMS Displacement 0.080284 0.001200 NO Predicted change in Energy=-1.014727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.180510 -0.742547 -0.691953 2 1 0 2.778420 -1.249064 -1.424777 3 6 0 2.124541 0.652324 -0.695902 4 1 0 2.687548 1.198819 -1.428085 5 6 0 1.259963 -1.434583 0.042339 6 1 0 1.160142 -2.498407 -0.064014 7 6 0 0.765187 -0.857783 1.357919 8 6 0 0.686147 0.701346 1.341461 9 6 0 1.143147 1.285080 0.016902 10 1 0 0.983440 2.338091 -0.122418 11 1 0 -0.171034 -1.308665 1.650028 12 1 0 1.493198 -1.156116 2.105249 13 1 0 -0.292174 1.053200 1.625778 14 1 0 1.369569 1.089022 2.089146 15 8 0 -2.130443 -0.096057 0.222169 16 6 0 -0.506882 -0.806217 -1.256004 17 6 0 -0.523425 0.565620 -1.291293 18 1 0 -0.168560 -1.463042 -2.020505 19 1 0 -0.190341 1.182260 -2.091371 20 6 0 -1.567895 -1.251232 -0.325273 21 8 0 -1.941509 -2.341787 -0.023605 22 6 0 -1.616566 1.035413 -0.410311 23 8 0 -2.028989 2.131185 -0.190602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072887 0.000000 3 C 1.395999 2.138713 0.000000 4 H 2.137259 2.449571 1.073185 0.000000 5 C 1.365835 2.119565 2.376484 3.336907 0.000000 6 H 2.125677 2.455882 3.355064 4.226480 1.073777 7 C 2.493671 3.456820 2.889022 3.960669 1.519293 8 C 2.907357 3.979168 2.494439 3.453038 2.564991 9 C 2.385345 3.342820 1.368066 2.116744 2.722289 10 H 3.353756 4.217319 2.114901 2.430369 3.786381 11 H 3.366768 4.261134 3.823419 4.892213 2.155986 12 H 2.909944 3.757861 3.393449 4.410968 2.094645 13 H 3.835460 4.902536 3.375117 4.269196 3.332488 14 H 3.427358 4.449625 2.918421 3.757664 3.251156 15 O 4.453974 5.304601 4.416765 5.254815 3.649499 16 C 2.746687 3.319309 3.060301 3.775469 2.280851 17 C 3.062968 3.770023 2.715461 3.275668 2.993302 18 H 2.793258 3.014194 3.389344 3.948901 2.509345 19 H 3.359194 3.894769 2.754423 2.953383 3.674774 20 C 3.800494 4.483232 4.170728 5.032667 2.857540 21 O 4.471611 5.043318 5.094060 5.994717 3.328182 22 C 4.202172 5.056073 3.771498 4.425829 3.818402 23 O 5.121482 6.005036 4.437812 4.964514 4.856560 6 7 8 9 10 6 H 0.000000 7 C 2.206700 0.000000 8 C 3.526819 1.561218 0.000000 9 C 3.784390 2.555982 1.517910 0.000000 10 H 4.840077 3.528831 2.215911 1.074127 0.000000 11 H 2.474965 1.079413 2.206835 3.334919 4.215828 12 H 2.572619 1.085128 2.164456 3.231589 4.175146 13 H 4.192676 2.200368 1.077845 2.168501 2.516809 14 H 4.189224 2.165645 1.084616 2.093777 2.569103 15 O 4.084254 3.202316 3.133982 3.558941 3.967378 16 C 2.657690 2.907475 3.231546 2.952356 3.659611 17 C 3.705249 3.271838 2.900497 2.237512 2.603568 18 H 2.581721 3.556961 4.088755 3.663847 4.402096 19 H 4.413761 4.119758 3.575450 2.496713 2.567193 20 C 3.010960 2.903655 3.416324 3.728231 4.408367 21 O 3.105866 3.381875 4.246015 4.761398 5.519634 22 C 4.507539 3.519031 2.912524 2.803722 2.922308 23 O 5.623140 4.374845 3.429814 3.289589 3.020297 11 12 13 14 15 11 H 0.000000 12 H 1.732099 0.000000 13 H 2.365094 2.880716 0.000000 14 H 2.883607 2.248597 1.725510 0.000000 15 O 2.710808 4.219062 2.582662 4.140060 0.000000 16 C 2.968210 3.926929 3.436306 4.278204 2.307655 17 C 3.505494 4.309018 2.966566 3.909571 2.304537 18 H 3.673779 4.458417 4.431945 5.076229 3.278295 19 H 4.494790 5.090572 3.720782 4.463041 3.278804 20 C 2.419986 3.909830 3.277876 4.464852 1.396633 21 O 2.646312 4.211300 4.119067 5.215113 2.267026 22 C 3.439369 4.560863 2.428989 3.894505 1.394391 23 O 4.321167 5.336954 2.734559 4.222980 2.267438 16 17 18 19 20 16 C 0.000000 17 C 1.372390 0.000000 18 H 1.063176 2.184753 0.000000 19 H 2.179925 1.063632 2.646340 0.000000 20 C 1.479880 2.307610 2.208350 3.307361 0.000000 21 O 2.436173 3.474336 2.811255 4.445352 1.191596 22 C 2.310453 1.480470 3.306315 2.209443 2.288744 23 O 3.475661 2.435003 4.441645 2.809628 3.416356 21 22 23 21 O 0.000000 22 C 3.414764 0.000000 23 O 4.476943 1.191252 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336999 -0.581612 -0.675923 2 1 0 2.919978 -1.044243 -1.448707 3 6 0 2.255312 0.810760 -0.617274 4 1 0 2.784087 1.399245 -1.342400 5 6 0 1.453676 -1.322633 0.056290 6 1 0 1.370013 -2.382666 -0.093130 7 6 0 0.991409 -0.812813 1.410781 8 6 0 0.883244 0.743716 1.464831 9 6 0 1.286146 1.392769 0.153171 10 1 0 1.102675 2.447434 0.065025 11 1 0 0.073619 -1.294250 1.712464 12 1 0 1.748685 -1.128551 2.120955 13 1 0 -0.091619 1.063618 1.795067 14 1 0 1.583370 1.112322 2.206683 15 8 0 -1.953113 -0.060343 0.401622 16 6 0 -0.365684 -0.674075 -1.156798 17 6 0 -0.408567 0.697415 -1.131698 18 1 0 -0.040379 -1.290614 -1.959544 19 1 0 -0.113051 1.354341 -1.914278 20 6 0 -1.387528 -1.179573 -0.213213 21 8 0 -1.731040 -2.289259 0.052303 22 6 0 -1.480941 1.107205 -0.196885 23 8 0 -1.906069 2.184154 0.083347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2041286 0.9027864 0.6877218 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9275238395 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999136 0.029859 0.002390 0.028808 Ang= 4.76 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603380490 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000972726 -0.000295925 -0.001422105 2 1 0.000276649 0.000071745 -0.000071120 3 6 0.002473736 0.000961576 -0.002642120 4 1 0.000069923 -0.000178401 -0.000293636 5 6 -0.003452534 -0.000878726 0.003060786 6 1 0.000787757 -0.000041285 -0.000853000 7 6 0.000312173 -0.000035983 0.000504912 8 6 0.000671606 -0.001552863 0.000819052 9 6 -0.000892691 0.002956781 0.000924595 10 1 -0.000226404 0.000158413 0.001327341 11 1 0.000120007 0.000843301 0.000406534 12 1 -0.000271564 -0.000025863 0.000051783 13 1 -0.000995642 0.000051672 -0.001111577 14 1 0.000536917 -0.000459807 -0.000091040 15 8 -0.001153318 0.000008787 -0.000205110 16 6 -0.000114399 -0.001672737 0.000629227 17 6 0.001376049 -0.000236427 -0.001616369 18 1 0.000406564 0.000523996 -0.000257490 19 1 -0.000493877 -0.000271990 -0.000217395 20 6 -0.001706033 -0.000369897 -0.001136862 21 8 0.000803607 0.000468987 0.000395213 22 6 0.000541446 0.000350207 0.002245103 23 8 -0.000042700 -0.000375561 -0.000446722 ------------------------------------------------------------------- Cartesian Forces: Max 0.003452534 RMS 0.001088139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002961067 RMS 0.000526248 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 24 26 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07333 0.00037 0.00274 0.00778 0.01082 Eigenvalues --- 0.01341 0.01828 0.02014 0.02347 0.02731 Eigenvalues --- 0.02907 0.03125 0.03523 0.03659 0.04172 Eigenvalues --- 0.04443 0.04549 0.04590 0.04619 0.04952 Eigenvalues --- 0.05102 0.05452 0.05715 0.06058 0.07312 Eigenvalues --- 0.07556 0.08006 0.08185 0.09257 0.09441 Eigenvalues --- 0.11395 0.12272 0.12523 0.13107 0.14389 Eigenvalues --- 0.16521 0.17826 0.20914 0.21647 0.23820 Eigenvalues --- 0.24137 0.24883 0.24989 0.26497 0.30727 Eigenvalues --- 0.32828 0.36916 0.37329 0.37629 0.37941 Eigenvalues --- 0.38139 0.38196 0.38347 0.38408 0.38462 Eigenvalues --- 0.40108 0.40180 0.42076 0.43451 0.46219 Eigenvalues --- 0.63945 1.03351 1.04634 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D11 1 0.59616 0.56642 0.13529 -0.13028 -0.12349 D71 R5 D73 D44 D9 1 0.12285 -0.11945 -0.11800 0.11702 0.11318 RFO step: Lambda0=1.371143477D-11 Lambda=-6.82620495D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06550982 RMS(Int)= 0.00143583 Iteration 2 RMS(Cart)= 0.00186750 RMS(Int)= 0.00051264 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00051264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02746 0.00017 0.00000 0.00060 0.00060 2.02806 R2 2.63806 0.00124 0.00000 0.00242 0.00252 2.64058 R3 2.58105 0.00296 0.00000 0.01285 0.01279 2.59385 R4 2.02803 0.00015 0.00000 -0.00019 -0.00019 2.02783 R5 2.58527 0.00277 0.00000 0.00542 0.00557 2.59084 R6 2.02914 0.00005 0.00000 0.00083 0.00083 2.02997 R7 2.87105 0.00043 0.00000 -0.00469 -0.00449 2.86656 R8 4.31018 -0.00003 0.00000 -0.07529 -0.07550 4.23469 R9 2.95028 -0.00057 0.00000 -0.00516 -0.00471 2.94556 R10 2.03980 -0.00035 0.00000 -0.00082 -0.00082 2.03897 R11 2.05060 -0.00014 0.00000 -0.00083 -0.00083 2.04976 R12 2.86843 0.00057 0.00000 0.00750 0.00765 2.87608 R13 2.03683 0.00063 0.00000 0.00258 0.00258 2.03941 R14 2.04963 0.00011 0.00000 0.00051 0.00051 2.05014 R15 2.02981 0.00002 0.00000 -0.00021 -0.00021 2.02960 R16 4.22828 0.00095 0.00000 0.08579 0.08568 4.31396 R17 2.63925 0.00014 0.00000 -0.00470 -0.00452 2.63474 R18 2.63502 0.00004 0.00000 0.00263 0.00276 2.63778 R19 2.59344 0.00078 0.00000 0.00413 0.00338 2.59682 R20 2.00911 -0.00001 0.00000 0.00013 0.00013 2.00924 R21 2.79657 0.00051 0.00000 0.00372 0.00370 2.80026 R22 2.00997 -0.00015 0.00000 -0.00076 -0.00076 2.00921 R23 2.79768 0.00112 0.00000 0.00274 0.00264 2.80033 R24 2.25179 -0.00058 0.00000 -0.00104 -0.00104 2.25075 R25 2.25114 -0.00041 0.00000 0.00009 0.00009 2.25123 A1 2.08534 -0.00037 0.00000 -0.00168 -0.00170 2.08364 A2 2.09857 -0.00002 0.00000 -0.00383 -0.00372 2.09485 A3 2.07232 0.00042 0.00000 0.00622 0.00602 2.07835 A4 2.08256 0.00042 0.00000 0.00358 0.00342 2.08597 A5 2.08223 -0.00128 0.00000 -0.00862 -0.00860 2.07364 A6 2.09011 0.00088 0.00000 0.00804 0.00801 2.09812 A7 2.10759 -0.00067 0.00000 -0.02277 -0.02279 2.08480 A8 2.08594 0.00011 0.00000 0.00307 0.00302 2.08896 A9 1.64735 -0.00028 0.00000 -0.00909 -0.00955 1.63780 A10 2.01709 0.00057 0.00000 0.01032 0.01017 2.02726 A11 1.71585 -0.00018 0.00000 -0.00062 -0.00027 1.71559 A12 1.70727 0.00044 0.00000 0.03364 0.03301 1.74027 A13 1.96763 -0.00045 0.00000 -0.00505 -0.00514 1.96249 A14 1.93715 0.00049 0.00000 0.01502 0.01510 1.95224 A15 1.84782 0.00040 0.00000 -0.00101 -0.00104 1.84678 A16 1.95637 -0.00030 0.00000 -0.00887 -0.00899 1.94738 A17 1.89208 0.00003 0.00000 0.00132 0.00152 1.89360 A18 1.85530 -0.00013 0.00000 -0.00108 -0.00112 1.85418 A19 1.95844 0.00131 0.00000 0.00878 0.00862 1.96706 A20 1.94892 -0.00047 0.00000 0.00428 0.00425 1.95317 A21 1.89419 -0.00037 0.00000 -0.00187 -0.00174 1.89245 A22 1.95834 -0.00079 0.00000 -0.02010 -0.02007 1.93827 A23 1.84874 -0.00040 0.00000 0.00230 0.00238 1.85113 A24 1.84773 0.00070 0.00000 0.00696 0.00692 1.85465 A25 2.08607 0.00004 0.00000 0.00304 0.00289 2.08896 A26 2.08576 0.00022 0.00000 0.02011 0.01996 2.10572 A27 1.65185 -0.00016 0.00000 -0.00492 -0.00518 1.64667 A28 2.03244 -0.00023 0.00000 -0.01717 -0.01691 2.01554 A29 1.73381 -0.00050 0.00000 -0.02884 -0.02952 1.70428 A30 1.69980 0.00060 0.00000 0.02036 0.02076 1.72056 A31 1.92295 -0.00033 0.00000 -0.00017 -0.00032 1.92263 A32 1.87482 -0.00017 0.00000 0.00836 0.00613 1.88095 A33 1.56341 0.00022 0.00000 0.03353 0.03458 1.59799 A34 1.68558 0.00016 0.00000 -0.02156 -0.02045 1.66513 A35 2.21792 -0.00013 0.00000 -0.01456 -0.01445 2.20346 A36 1.88401 -0.00001 0.00000 0.00139 0.00105 1.88506 A37 2.08819 0.00005 0.00000 0.00187 0.00189 2.09007 A38 1.87277 0.00044 0.00000 -0.00500 -0.00722 1.86555 A39 1.59093 -0.00040 0.00000 -0.02748 -0.02662 1.56431 A40 1.67098 0.00014 0.00000 0.02513 0.02638 1.69736 A41 2.20816 0.00043 0.00000 0.00874 0.00910 2.21726 A42 1.88683 -0.00060 0.00000 -0.00356 -0.00398 1.88285 A43 2.08849 0.00011 0.00000 0.00045 0.00054 2.08903 A44 1.86145 0.00043 0.00000 0.00048 0.00004 1.86149 A45 2.13111 -0.00009 0.00000 0.00377 0.00393 2.13505 A46 2.29059 -0.00034 0.00000 -0.00435 -0.00416 2.28643 A47 1.85932 0.00056 0.00000 0.00465 0.00414 1.86346 A48 2.13549 -0.00014 0.00000 -0.00386 -0.00363 2.13186 A49 2.28800 -0.00040 0.00000 -0.00057 -0.00032 2.28768 D1 -0.00856 0.00004 0.00000 0.02113 0.02114 0.01258 D2 2.87924 0.00022 0.00000 0.03552 0.03507 2.91431 D3 -2.90350 -0.00013 0.00000 0.01851 0.01894 -2.88457 D4 -0.01570 0.00005 0.00000 0.03289 0.03286 0.01716 D5 0.05931 -0.00025 0.00000 0.00645 0.00635 0.06566 D6 2.78330 -0.00009 0.00000 -0.01678 -0.01645 2.76685 D7 -1.72751 0.00028 0.00000 0.01763 0.01697 -1.71053 D8 2.95233 -0.00013 0.00000 0.00942 0.00887 2.96121 D9 -0.60686 0.00003 0.00000 -0.01380 -0.01393 -0.62079 D10 1.16551 0.00040 0.00000 0.02060 0.01950 1.18501 D11 0.62397 -0.00053 0.00000 -0.02723 -0.02711 0.59686 D12 -2.94842 -0.00050 0.00000 -0.01593 -0.01536 -2.96378 D13 -1.18211 0.00015 0.00000 0.00880 0.00990 -1.17221 D14 -2.77253 -0.00041 0.00000 -0.01345 -0.01378 -2.78631 D15 -0.06173 -0.00039 0.00000 -0.00216 -0.00203 -0.06376 D16 1.70458 0.00026 0.00000 0.02258 0.02323 1.72781 D17 0.58765 0.00000 0.00000 -0.01746 -0.01743 0.57023 D18 2.79889 -0.00036 0.00000 -0.02121 -0.02139 2.77749 D19 -1.47825 -0.00005 0.00000 -0.01566 -0.01581 -1.49406 D20 -2.95063 -0.00014 0.00000 -0.04713 -0.04710 -2.99773 D21 -0.73940 -0.00049 0.00000 -0.05088 -0.05107 -0.79046 D22 1.26665 -0.00019 0.00000 -0.04532 -0.04548 1.22117 D23 -1.15037 0.00003 0.00000 -0.02762 -0.02687 -1.17724 D24 1.06086 -0.00033 0.00000 -0.03137 -0.03083 1.03003 D25 3.06691 -0.00002 0.00000 -0.02581 -0.02525 3.04166 D26 -0.97347 -0.00047 0.00000 -0.09374 -0.09414 -1.06761 D27 1.27832 -0.00057 0.00000 -0.09402 -0.09375 1.18457 D28 -2.91387 -0.00047 0.00000 -0.08906 -0.08893 -3.00280 D29 -3.10233 0.00031 0.00000 -0.06824 -0.06868 3.11218 D30 -0.85053 0.00022 0.00000 -0.06853 -0.06829 -0.91882 D31 1.24046 0.00031 0.00000 -0.06357 -0.06347 1.17699 D32 1.13167 -0.00034 0.00000 -0.08672 -0.08736 1.04430 D33 -2.89972 -0.00044 0.00000 -0.08701 -0.08697 -2.98670 D34 -0.80873 -0.00035 0.00000 -0.08205 -0.08216 -0.89088 D35 -0.01489 -0.00015 0.00000 0.02233 0.02241 0.00753 D36 2.20119 -0.00055 0.00000 0.00579 0.00573 2.20692 D37 -2.05180 -0.00019 0.00000 0.01557 0.01555 -2.03625 D38 -2.21583 -0.00021 0.00000 0.01333 0.01348 -2.20235 D39 0.00025 -0.00061 0.00000 -0.00321 -0.00320 -0.00296 D40 2.03044 -0.00025 0.00000 0.00657 0.00661 2.03705 D41 2.02492 0.00010 0.00000 0.01897 0.01910 2.04402 D42 -2.04219 -0.00029 0.00000 0.00244 0.00242 -2.03977 D43 -0.01199 0.00007 0.00000 0.01222 0.01223 0.00024 D44 -0.56824 -0.00003 0.00000 -0.00708 -0.00706 -0.57530 D45 2.99134 -0.00016 0.00000 -0.02685 -0.02685 2.96450 D46 1.19110 -0.00052 0.00000 -0.02958 -0.03026 1.16084 D47 -2.77926 0.00018 0.00000 -0.00367 -0.00344 -2.78270 D48 0.78033 0.00005 0.00000 -0.02344 -0.02323 0.75710 D49 -1.01991 -0.00030 0.00000 -0.02617 -0.02665 -1.04656 D50 1.49576 -0.00002 0.00000 -0.00315 -0.00295 1.49281 D51 -1.22784 -0.00015 0.00000 -0.02292 -0.02274 -1.25057 D52 -3.02808 -0.00051 0.00000 -0.02565 -0.02616 -3.05424 D53 1.04008 0.00058 0.00000 -0.08553 -0.08489 0.95519 D54 -1.21186 0.00016 0.00000 -0.08215 -0.08216 -1.29402 D55 2.97752 0.00009 0.00000 -0.08113 -0.08104 2.89647 D56 -1.07102 0.00067 0.00000 -0.08192 -0.08138 -1.15239 D57 2.96023 0.00025 0.00000 -0.07853 -0.07865 2.88158 D58 0.86642 0.00019 0.00000 -0.07752 -0.07753 0.78889 D59 -3.13851 0.00087 0.00000 -0.06246 -0.06184 3.08283 D60 0.89273 0.00045 0.00000 -0.05908 -0.05912 0.83362 D61 -1.20108 0.00038 0.00000 -0.05806 -0.05800 -1.25907 D62 0.12404 -0.00014 0.00000 0.00919 0.00867 0.13271 D63 -3.02506 -0.00053 0.00000 -0.00340 -0.00423 -3.02929 D64 -0.13807 0.00035 0.00000 0.02553 0.02612 -0.11196 D65 3.02997 -0.00029 0.00000 0.01768 0.01851 3.04847 D66 -0.04002 0.00038 0.00000 0.10406 0.10410 0.06409 D67 1.79058 0.00044 0.00000 0.06731 0.06675 1.85732 D68 -1.82450 0.00028 0.00000 0.07926 0.07899 -1.74551 D69 -1.84021 0.00029 0.00000 0.05899 0.05970 -1.78051 D70 -0.00961 0.00035 0.00000 0.02224 0.02234 0.01272 D71 2.65849 0.00019 0.00000 0.03419 0.03458 2.69307 D72 1.76059 0.00048 0.00000 0.08377 0.08401 1.84460 D73 -2.69200 0.00054 0.00000 0.04702 0.04665 -2.64535 D74 -0.02389 0.00038 0.00000 0.05897 0.05889 0.03500 D75 1.87374 -0.00029 0.00000 -0.04272 -0.04451 1.82923 D76 -1.25940 0.00015 0.00000 -0.02859 -0.03011 -1.28951 D77 -0.05900 -0.00016 0.00000 -0.04368 -0.04345 -0.10246 D78 3.09104 0.00027 0.00000 -0.02955 -0.02906 3.06198 D79 -2.78156 0.00007 0.00000 -0.01598 -0.01595 -2.79751 D80 0.36849 0.00050 0.00000 -0.00185 -0.00156 0.36693 D81 -1.82704 -0.00083 0.00000 -0.05714 -0.05542 -1.88246 D82 1.28490 -0.00011 0.00000 -0.04841 -0.04693 1.23797 D83 0.09849 -0.00044 0.00000 -0.05364 -0.05392 0.04457 D84 -3.07275 0.00028 0.00000 -0.04491 -0.04543 -3.11818 D85 2.80474 -0.00047 0.00000 -0.03989 -0.03988 2.76486 D86 -0.36651 0.00026 0.00000 -0.03116 -0.03139 -0.39790 Item Value Threshold Converged? Maximum Force 0.002961 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.271747 0.001800 NO RMS Displacement 0.065548 0.001200 NO Predicted change in Energy=-4.141025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156174 -0.762103 -0.680177 2 1 0 2.745680 -1.306106 -1.393135 3 6 0 2.146947 0.634590 -0.721473 4 1 0 2.719451 1.145125 -1.471875 5 6 0 1.204952 -1.413812 0.064467 6 1 0 1.099123 -2.478696 -0.029147 7 6 0 0.726370 -0.806497 1.369521 8 6 0 0.727793 0.751877 1.336495 9 6 0 1.198177 1.310713 0.001283 10 1 0 1.057564 2.367003 -0.132849 11 1 0 -0.235369 -1.196237 1.665077 12 1 0 1.431996 -1.135303 2.124854 13 1 0 -0.232049 1.161357 1.611676 14 1 0 1.434626 1.109982 2.077525 15 8 0 -2.139678 -0.207714 0.212559 16 6 0 -0.481716 -0.802002 -1.278096 17 6 0 -0.547629 0.570569 -1.269840 18 1 0 -0.111074 -1.408878 -2.068545 19 1 0 -0.251268 1.230692 -2.048854 20 6 0 -1.555671 -1.317475 -0.396765 21 8 0 -1.910559 -2.430866 -0.166541 22 6 0 -1.634581 0.968290 -0.344483 23 8 0 -2.055263 2.042350 -0.046799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073204 0.000000 3 C 1.397334 2.139138 0.000000 4 H 2.140463 2.452635 1.073083 0.000000 5 C 1.372604 2.123687 2.387678 3.346970 0.000000 6 H 2.118463 2.438561 3.357052 4.223624 1.074216 7 C 2.499514 3.458250 2.909816 3.981799 1.516918 8 C 2.898167 3.969641 2.502597 3.465297 2.556550 9 C 2.383005 3.344684 1.371015 2.124120 2.725265 10 H 3.361223 4.234358 2.129434 2.459237 3.788828 11 H 3.377597 4.272164 3.837054 4.904427 2.164212 12 H 2.920943 3.759147 3.427135 4.449084 2.091486 13 H 3.828302 4.897360 3.373528 4.268477 3.330214 14 H 3.410316 4.427395 2.927079 3.774950 3.236462 15 O 4.422518 5.258464 4.467331 5.317765 3.558532 16 C 2.705099 3.268554 3.046883 3.751843 2.240900 17 C 3.071525 3.792492 2.750553 3.323363 2.964739 18 H 2.736110 2.937310 3.330019 3.858862 2.506329 19 H 3.411787 3.980831 2.805123 3.027441 3.685119 20 C 3.763848 4.415258 4.198259 5.049448 2.800545 21 O 4.425710 4.944713 5.115499 5.994047 3.285448 22 C 4.180523 5.045715 3.814896 4.501098 3.728887 23 O 5.099248 6.006150 4.482805 5.062978 4.752519 6 7 8 9 10 6 H 0.000000 7 C 2.211666 0.000000 8 C 3.526963 1.558724 0.000000 9 C 3.790825 2.564615 1.521956 0.000000 10 H 4.846987 3.526742 2.208247 1.074017 0.000000 11 H 2.509176 1.078977 2.197907 3.332876 4.195343 12 H 2.560318 1.084689 2.163067 3.247648 4.183727 13 H 4.208837 2.202193 1.079210 2.158986 2.481945 14 H 4.174834 2.162357 1.084886 2.099282 2.570610 15 O 3.963031 3.148227 3.225901 3.673082 4.119567 16 C 2.621112 2.910218 3.273154 2.987041 3.704533 17 C 3.680914 3.238149 2.907329 2.282850 2.663939 18 H 2.601583 3.589495 4.119085 3.659850 4.401126 19 H 4.434223 4.097707 3.556461 2.512042 2.583664 20 C 2.920875 2.930627 3.535621 3.827465 4.524824 21 O 3.013196 3.457087 4.398849 4.867424 5.641847 22 C 4.410701 3.414933 2.907462 2.874252 3.041190 23 O 5.512742 4.226035 3.365149 3.335038 3.130894 11 12 13 14 15 11 H 0.000000 12 H 1.730668 0.000000 13 H 2.358202 2.882194 0.000000 14 H 2.877089 2.245785 1.731317 0.000000 15 O 2.591019 4.156218 2.733301 4.241471 0.000000 16 C 2.979660 3.918348 3.502556 4.311408 2.307394 17 C 3.439891 4.284024 2.958338 3.927488 2.310379 18 H 3.741737 4.476662 4.490520 5.091536 3.280467 19 H 4.436612 5.084403 3.661238 4.459128 3.278581 20 C 2.451344 3.913809 3.454045 4.577831 1.394242 21 O 2.772254 4.254603 4.345517 5.363180 2.266852 22 C 3.268227 4.463924 2.414733 3.912319 1.395852 23 O 4.090353 5.193701 2.617404 4.190632 2.266535 16 17 18 19 20 16 C 0.000000 17 C 1.374177 0.000000 18 H 1.063242 2.178696 0.000000 19 H 2.186097 1.063229 2.643364 0.000000 20 C 1.481836 2.311519 2.211349 3.305151 0.000000 21 O 2.435230 3.476127 2.810734 4.438847 1.191044 22 C 2.309689 1.481868 3.308231 2.210722 2.287724 23 O 3.475986 2.436172 4.447281 2.814500 3.414747 21 22 23 21 O 0.000000 22 C 3.414980 0.000000 23 O 4.477158 1.191300 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248792 -0.836330 -0.609191 2 1 0 2.773733 -1.444491 -1.320769 3 6 0 2.338938 0.555263 -0.697992 4 1 0 2.921731 0.998323 -1.482568 5 6 0 1.278104 -1.392592 0.186032 6 1 0 1.092744 -2.449326 0.132215 7 6 0 0.887808 -0.710526 1.483527 8 6 0 1.000501 0.841716 1.397126 9 6 0 1.465713 1.321717 0.029819 10 1 0 1.397285 2.380640 -0.136051 11 1 0 -0.089268 -1.019229 1.821485 12 1 0 1.592389 -1.065780 2.227779 13 1 0 0.082270 1.328895 1.687303 14 1 0 1.755342 1.170636 2.103529 15 8 0 -1.964160 0.059061 0.394792 16 6 0 -0.403371 -0.702223 -1.124567 17 6 0 -0.369839 0.671053 -1.161311 18 1 0 -0.103692 -1.359521 -1.904718 19 1 0 -0.052477 1.282512 -1.971160 20 6 0 -1.482080 -1.109341 -0.193718 21 8 0 -1.908544 -2.185865 0.085228 22 6 0 -1.394211 1.176573 -0.217359 23 8 0 -1.726320 2.287488 0.056075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022955 0.9001299 0.6865536 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1324253024 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998804 0.029557 -0.000319 0.038948 Ang= 5.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603413848 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211344 0.000462972 0.000516293 2 1 -0.000441875 -0.000070861 -0.000241515 3 6 -0.001414023 0.001054441 0.001793844 4 1 0.000089058 -0.000022891 0.000134019 5 6 0.002391210 -0.001067570 -0.002532732 6 1 -0.000697776 -0.000002534 0.000440155 7 6 -0.000223935 0.000896426 0.000304067 8 6 0.000825648 0.000700982 -0.000760549 9 6 -0.001251759 -0.001822842 0.001277497 10 1 0.000652878 -0.000224507 -0.001089196 11 1 -0.000243693 0.000048757 -0.000644314 12 1 -0.000074538 0.000070026 0.000128645 13 1 0.000312416 -0.000142600 0.000144543 14 1 0.000060971 0.000260427 -0.000139931 15 8 -0.000401895 -0.000067094 -0.000240620 16 6 -0.000609504 0.001155973 -0.000779703 17 6 0.000282763 -0.000076356 0.001887485 18 1 -0.000493703 -0.000418909 -0.000036419 19 1 0.000610525 -0.000358815 -0.000078160 20 6 0.000537966 -0.000722239 0.000798574 21 8 -0.000021795 -0.000069306 0.000107878 22 6 0.000676220 0.000344325 -0.001036087 23 8 -0.000353815 0.000072194 0.000046226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532732 RMS 0.000790089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820853 RMS 0.000354746 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 17 22 24 27 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07372 0.00047 0.00366 0.00866 0.01029 Eigenvalues --- 0.01734 0.01839 0.02003 0.02334 0.02727 Eigenvalues --- 0.02834 0.03233 0.03540 0.03660 0.04289 Eigenvalues --- 0.04437 0.04547 0.04591 0.04661 0.05052 Eigenvalues --- 0.05122 0.05422 0.05708 0.06050 0.07304 Eigenvalues --- 0.07552 0.08001 0.08184 0.09262 0.09453 Eigenvalues --- 0.11474 0.12329 0.12549 0.13153 0.14783 Eigenvalues --- 0.16621 0.17852 0.21012 0.21772 0.23939 Eigenvalues --- 0.24162 0.24920 0.25022 0.26640 0.30995 Eigenvalues --- 0.32867 0.36919 0.37352 0.37638 0.37941 Eigenvalues --- 0.38142 0.38207 0.38345 0.38421 0.38465 Eigenvalues --- 0.40081 0.40182 0.41916 0.43717 0.46670 Eigenvalues --- 0.63992 1.03354 1.04637 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D71 1 0.60334 0.55553 0.13575 -0.12968 0.12431 D11 D73 R5 D9 D44 1 -0.12207 -0.11952 -0.11937 0.11437 0.11424 RFO step: Lambda0=1.525536482D-08 Lambda=-3.48440856D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02653349 RMS(Int)= 0.00027289 Iteration 2 RMS(Cart)= 0.00034427 RMS(Int)= 0.00010177 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02806 -0.00005 0.00000 -0.00011 -0.00011 2.02795 R2 2.64058 -0.00009 0.00000 0.00086 0.00085 2.64143 R3 2.59385 -0.00111 0.00000 -0.00534 -0.00534 2.58851 R4 2.02783 -0.00006 0.00000 0.00013 0.00013 2.02797 R5 2.59084 -0.00182 0.00000 -0.00248 -0.00249 2.58835 R6 2.02997 0.00003 0.00000 -0.00039 -0.00039 2.02958 R7 2.86656 0.00069 0.00000 0.00479 0.00483 2.87139 R8 4.23469 -0.00017 0.00000 0.03247 0.03244 4.26712 R9 2.94556 -0.00010 0.00000 0.00001 0.00012 2.94568 R10 2.03897 0.00002 0.00000 -0.00010 -0.00010 2.03887 R11 2.04976 0.00002 0.00000 0.00010 0.00010 2.04987 R12 2.87608 -0.00170 0.00000 -0.00754 -0.00750 2.86858 R13 2.03941 -0.00030 0.00000 -0.00034 -0.00034 2.03907 R14 2.05014 0.00003 0.00000 -0.00016 -0.00016 2.04998 R15 2.02960 -0.00017 0.00000 -0.00015 -0.00015 2.02945 R16 4.31396 -0.00048 0.00000 -0.03425 -0.03428 4.27968 R17 2.63474 0.00015 0.00000 0.00234 0.00236 2.63710 R18 2.63778 0.00042 0.00000 0.00000 0.00004 2.63782 R19 2.59682 -0.00044 0.00000 -0.00102 -0.00116 2.59566 R20 2.00924 0.00009 0.00000 0.00023 0.00023 2.00946 R21 2.80026 0.00027 0.00000 -0.00038 -0.00041 2.79986 R22 2.00921 0.00000 0.00000 0.00012 0.00012 2.00934 R23 2.80033 -0.00061 0.00000 -0.00076 -0.00075 2.79958 R24 2.25075 0.00009 0.00000 0.00014 0.00014 2.25089 R25 2.25123 0.00020 0.00000 -0.00016 -0.00016 2.25107 A1 2.08364 0.00037 0.00000 -0.00005 -0.00008 2.08356 A2 2.09485 -0.00002 0.00000 0.00006 0.00007 2.09491 A3 2.07835 -0.00039 0.00000 -0.00090 -0.00090 2.07744 A4 2.08597 -0.00047 0.00000 -0.00288 -0.00290 2.08307 A5 2.07364 0.00078 0.00000 0.00359 0.00358 2.07722 A6 2.09812 -0.00034 0.00000 -0.00171 -0.00171 2.09641 A7 2.08480 0.00067 0.00000 0.01090 0.01085 2.09566 A8 2.08896 -0.00062 0.00000 -0.00087 -0.00089 2.08807 A9 1.63780 0.00038 0.00000 0.00441 0.00433 1.64213 A10 2.02726 0.00002 0.00000 -0.00358 -0.00363 2.02363 A11 1.71559 -0.00015 0.00000 0.00014 0.00018 1.71577 A12 1.74027 -0.00040 0.00000 -0.01944 -0.01958 1.72070 A13 1.96249 0.00038 0.00000 0.00384 0.00380 1.96629 A14 1.95224 -0.00033 0.00000 -0.00820 -0.00818 1.94406 A15 1.84678 -0.00004 0.00000 0.00375 0.00374 1.85053 A16 1.94738 -0.00006 0.00000 -0.00005 -0.00005 1.94734 A17 1.89360 -0.00016 0.00000 0.00069 0.00070 1.89430 A18 1.85418 0.00020 0.00000 0.00027 0.00027 1.85445 A19 1.96706 -0.00043 0.00000 -0.00234 -0.00238 1.96468 A20 1.95317 0.00008 0.00000 -0.00433 -0.00433 1.94885 A21 1.89245 0.00029 0.00000 0.00206 0.00208 1.89453 A22 1.93827 0.00015 0.00000 0.00476 0.00476 1.94303 A23 1.85113 0.00006 0.00000 -0.00099 -0.00097 1.85016 A24 1.85465 -0.00012 0.00000 0.00120 0.00119 1.85584 A25 2.08896 0.00018 0.00000 -0.00233 -0.00233 2.08663 A26 2.10572 -0.00063 0.00000 -0.01078 -0.01082 2.09490 A27 1.64667 -0.00010 0.00000 -0.00195 -0.00197 1.64470 A28 2.01554 0.00041 0.00000 0.00993 0.00996 2.02549 A29 1.70428 0.00027 0.00000 0.01490 0.01473 1.71901 A30 1.72056 -0.00006 0.00000 -0.00503 -0.00500 1.71556 A31 1.92263 0.00009 0.00000 0.00102 0.00096 1.92359 A32 1.88095 -0.00034 0.00000 -0.00646 -0.00687 1.87408 A33 1.59799 -0.00010 0.00000 -0.01354 -0.01339 1.58460 A34 1.66513 0.00014 0.00000 0.01335 0.01360 1.67873 A35 2.20346 0.00019 0.00000 0.00495 0.00501 2.20847 A36 1.88506 0.00019 0.00000 0.00044 0.00032 1.88538 A37 2.09007 -0.00024 0.00000 -0.00115 -0.00111 2.08897 A38 1.86555 0.00036 0.00000 0.00994 0.00956 1.87511 A39 1.56431 0.00002 0.00000 0.00739 0.00758 1.57189 A40 1.69736 -0.00010 0.00000 -0.00779 -0.00759 1.68977 A41 2.21726 -0.00048 0.00000 -0.00786 -0.00779 2.20947 A42 1.88285 0.00025 0.00000 0.00199 0.00190 1.88474 A43 2.08903 0.00010 0.00000 0.00092 0.00090 2.08993 A44 1.86149 -0.00038 0.00000 0.00025 0.00011 1.86160 A45 2.13505 0.00013 0.00000 -0.00172 -0.00166 2.13339 A46 2.28643 0.00026 0.00000 0.00154 0.00161 2.28803 A47 1.86346 -0.00012 0.00000 -0.00123 -0.00131 1.86215 A48 2.13186 -0.00020 0.00000 0.00063 0.00066 2.13252 A49 2.28768 0.00032 0.00000 0.00064 0.00068 2.28836 D1 0.01258 -0.00001 0.00000 -0.01051 -0.01052 0.00206 D2 2.91431 -0.00018 0.00000 -0.01536 -0.01547 2.89884 D3 -2.88457 0.00019 0.00000 -0.00649 -0.00640 -2.89097 D4 0.01716 0.00001 0.00000 -0.01134 -0.01135 0.00581 D5 0.06566 0.00023 0.00000 0.00224 0.00220 0.06786 D6 2.76685 0.00042 0.00000 0.01770 0.01776 2.78461 D7 -1.71053 0.00005 0.00000 -0.00255 -0.00269 -1.71322 D8 2.96121 0.00009 0.00000 -0.00182 -0.00197 2.95924 D9 -0.62079 0.00028 0.00000 0.01364 0.01360 -0.60719 D10 1.18501 -0.00009 0.00000 -0.00662 -0.00686 1.17816 D11 0.59686 0.00047 0.00000 0.01145 0.01147 0.60833 D12 -2.96378 0.00045 0.00000 0.00511 0.00524 -2.95854 D13 -1.17221 0.00018 0.00000 -0.00433 -0.00408 -1.17630 D14 -2.78631 0.00028 0.00000 0.00640 0.00632 -2.77999 D15 -0.06376 0.00026 0.00000 0.00006 0.00009 -0.06367 D16 1.72781 -0.00001 0.00000 -0.00937 -0.00923 1.71857 D17 0.57023 -0.00014 0.00000 -0.01082 -0.01083 0.55940 D18 2.77749 -0.00018 0.00000 -0.01445 -0.01447 2.76302 D19 -1.49406 -0.00014 0.00000 -0.01608 -0.01611 -1.51017 D20 -2.99773 0.00021 0.00000 0.00767 0.00764 -2.99009 D21 -0.79046 0.00017 0.00000 0.00405 0.00400 -0.78646 D22 1.22117 0.00022 0.00000 0.00242 0.00236 1.22354 D23 -1.17724 -0.00018 0.00000 -0.00395 -0.00384 -1.18107 D24 1.03003 -0.00022 0.00000 -0.00757 -0.00748 1.02255 D25 3.04166 -0.00017 0.00000 -0.00921 -0.00911 3.03255 D26 -1.06761 0.00056 0.00000 0.04189 0.04171 -1.02591 D27 1.18457 0.00062 0.00000 0.03950 0.03953 1.22410 D28 -3.00280 0.00037 0.00000 0.03780 0.03780 -2.96500 D29 3.11218 -0.00019 0.00000 0.02979 0.02964 -3.14136 D30 -0.91882 -0.00013 0.00000 0.02741 0.02746 -0.89136 D31 1.17699 -0.00037 0.00000 0.02570 0.02574 1.20273 D32 1.04430 -0.00006 0.00000 0.03853 0.03831 1.08262 D33 -2.98670 0.00000 0.00000 0.03615 0.03614 -2.95056 D34 -0.89088 -0.00024 0.00000 0.03444 0.03441 -0.85648 D35 0.00753 0.00010 0.00000 0.00888 0.00889 0.01641 D36 2.20692 0.00001 0.00000 0.00992 0.00991 2.21684 D37 -2.03625 0.00009 0.00000 0.01016 0.01015 -2.02610 D38 -2.20235 0.00028 0.00000 0.01689 0.01690 -2.18545 D39 -0.00296 0.00020 0.00000 0.01792 0.01792 0.01497 D40 2.03705 0.00028 0.00000 0.01816 0.01817 2.05522 D41 2.04402 0.00017 0.00000 0.01616 0.01617 2.06019 D42 -2.03977 0.00009 0.00000 0.01720 0.01719 -2.02258 D43 0.00024 0.00017 0.00000 0.01743 0.01743 0.01767 D44 -0.57530 -0.00018 0.00000 -0.00838 -0.00837 -0.58367 D45 2.96450 0.00008 0.00000 0.00228 0.00231 2.96681 D46 1.16084 -0.00009 0.00000 -0.00226 -0.00239 1.15845 D47 -2.78270 -0.00006 0.00000 -0.00457 -0.00452 -2.78722 D48 0.75710 0.00019 0.00000 0.00610 0.00616 0.76326 D49 -1.04656 0.00002 0.00000 0.00155 0.00145 -1.04511 D50 1.49281 -0.00003 0.00000 -0.00780 -0.00776 1.48505 D51 -1.25057 0.00023 0.00000 0.00287 0.00292 -1.24766 D52 -3.05424 0.00006 0.00000 -0.00168 -0.00179 -3.05602 D53 0.95519 0.00000 0.00000 0.03696 0.03712 0.99232 D54 -1.29402 0.00042 0.00000 0.04018 0.04016 -1.25385 D55 2.89647 0.00032 0.00000 0.03871 0.03870 2.93517 D56 -1.15239 -0.00021 0.00000 0.03722 0.03740 -1.11500 D57 2.88158 0.00022 0.00000 0.04045 0.04044 2.92202 D58 0.78889 0.00012 0.00000 0.03898 0.03898 0.82786 D59 3.08283 -0.00068 0.00000 0.02452 0.02468 3.10751 D60 0.83362 -0.00025 0.00000 0.02774 0.02773 0.86134 D61 -1.25907 -0.00035 0.00000 0.02627 0.02626 -1.23281 D62 0.13271 -0.00032 0.00000 -0.01823 -0.01832 0.11439 D63 -3.02929 -0.00005 0.00000 -0.01541 -0.01556 -3.04484 D64 -0.11196 -0.00003 0.00000 0.00115 0.00126 -0.11070 D65 3.04847 -0.00005 0.00000 -0.00106 -0.00092 3.04756 D66 0.06409 -0.00050 0.00000 -0.04523 -0.04525 0.01883 D67 1.85732 -0.00039 0.00000 -0.03073 -0.03086 1.82646 D68 -1.74551 -0.00063 0.00000 -0.04132 -0.04138 -1.78689 D69 -1.78051 -0.00017 0.00000 -0.02410 -0.02399 -1.80451 D70 0.01272 -0.00007 0.00000 -0.00959 -0.00960 0.00312 D71 2.69307 -0.00030 0.00000 -0.02018 -0.02012 2.67295 D72 1.84460 -0.00040 0.00000 -0.03264 -0.03262 1.81198 D73 -2.64535 -0.00030 0.00000 -0.01814 -0.01823 -2.66357 D74 0.03500 -0.00053 0.00000 -0.02872 -0.02874 0.00626 D75 1.82923 0.00027 0.00000 0.02792 0.02760 1.85684 D76 -1.28951 -0.00004 0.00000 0.02482 0.02455 -1.26496 D77 -0.10246 0.00053 0.00000 0.02965 0.02968 -0.07277 D78 3.06198 0.00023 0.00000 0.02655 0.02663 3.08862 D79 -2.79751 0.00019 0.00000 0.01981 0.01980 -2.77771 D80 0.36693 -0.00011 0.00000 0.01670 0.01675 0.38368 D81 -1.88246 -0.00006 0.00000 0.00971 0.01002 -1.87244 D82 1.23797 -0.00005 0.00000 0.01219 0.01246 1.25043 D83 0.04457 0.00035 0.00000 0.01792 0.01787 0.06244 D84 -3.11818 0.00037 0.00000 0.02040 0.02030 -3.09787 D85 2.76486 -0.00005 0.00000 0.00548 0.00546 2.77031 D86 -0.39790 -0.00003 0.00000 0.00796 0.00790 -0.39000 Item Value Threshold Converged? Maximum Force 0.001821 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.124527 0.001800 NO RMS Displacement 0.026540 0.001200 NO Predicted change in Energy=-1.818421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167151 -0.750639 -0.686360 2 1 0 2.757414 -1.277637 -1.411272 3 6 0 2.136889 0.646588 -0.711610 4 1 0 2.703020 1.171607 -1.456934 5 6 0 1.231599 -1.422450 0.055061 6 1 0 1.130523 -2.487190 -0.042971 7 6 0 0.739080 -0.825505 1.362687 8 6 0 0.720187 0.733030 1.341922 9 6 0 1.176753 1.303497 0.011357 10 1 0 1.029060 2.358440 -0.125127 11 1 0 -0.220983 -1.230198 1.643003 12 1 0 1.439944 -1.151753 2.123621 13 1 0 -0.244808 1.123460 1.625912 14 1 0 1.425932 1.096575 2.081214 15 8 0 -2.149534 -0.164995 0.206368 16 6 0 -0.492889 -0.807973 -1.266836 17 6 0 -0.535152 0.564920 -1.274258 18 1 0 -0.136250 -1.434580 -2.048444 19 1 0 -0.220213 1.204528 -2.063126 20 6 0 -1.564850 -1.294781 -0.367328 21 8 0 -1.921510 -2.399516 -0.100644 22 6 0 -1.629782 0.993823 -0.372823 23 8 0 -2.047587 2.077607 -0.108532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073143 0.000000 3 C 1.397782 2.139444 0.000000 4 H 2.139152 2.450274 1.073154 0.000000 5 C 1.369778 2.121136 2.385005 3.343702 0.000000 6 H 2.122299 2.445821 3.358632 4.225971 1.074010 7 C 2.498717 3.460195 2.902350 3.974391 1.519475 8 C 2.899811 3.971543 2.496299 3.457972 2.561962 9 C 2.384779 3.344341 1.369697 2.121972 2.726849 10 H 3.358066 4.226398 2.121718 2.446309 3.790597 11 H 3.370325 4.266345 3.824406 4.891633 2.160675 12 H 2.930139 3.774526 3.429037 4.451263 2.096574 13 H 3.830978 4.899295 3.371038 4.265671 3.336017 14 H 3.408969 4.428001 2.916816 3.762323 3.238603 15 O 4.446764 5.285156 4.458113 5.300977 3.610561 16 C 2.723243 3.287236 3.056101 3.764135 2.258064 17 C 3.062476 3.775551 2.731857 3.299575 2.972901 18 H 2.762010 2.967138 3.359396 3.899172 2.509161 19 H 3.379004 3.930944 2.773774 2.985606 3.673620 20 C 3.784931 4.446581 4.194081 5.048270 2.831049 21 O 4.447359 4.986852 5.111029 5.998226 3.304693 22 C 4.190245 5.048307 3.797783 4.469908 3.769478 23 O 5.108510 6.003569 4.463335 5.020686 4.798982 6 7 8 9 10 6 H 0.000000 7 C 2.211402 0.000000 8 C 3.529323 1.558788 0.000000 9 C 3.791357 2.559355 1.517988 0.000000 10 H 4.847388 3.526356 2.211242 1.073940 0.000000 11 H 2.499821 1.078922 2.197889 3.321978 4.191326 12 H 2.563835 1.084743 2.163680 3.249489 4.188932 13 H 4.208740 2.199042 1.079028 2.158712 2.492800 14 H 4.176458 2.163895 1.084802 2.095045 2.572499 15 O 4.026603 3.180792 3.214223 3.641247 4.071986 16 C 2.636870 2.903868 3.263720 2.979898 3.694050 17 C 3.688620 3.241979 2.906636 2.264712 2.642721 18 H 2.595115 3.573932 4.114194 3.669308 4.409546 19 H 4.419761 4.096031 3.563848 2.502956 2.578379 20 C 2.965145 2.919121 3.500707 3.796161 4.486988 21 O 3.053836 3.420173 4.344238 4.829501 5.598625 22 C 4.454833 3.454484 2.920739 2.849585 2.998829 23 O 5.562558 4.284631 3.401805 3.318131 3.089482 11 12 13 14 15 11 H 0.000000 12 H 1.730845 0.000000 13 H 2.353840 2.874490 0.000000 14 H 2.884135 2.248772 1.731876 0.000000 15 O 2.630187 4.187350 2.702444 4.229724 0.000000 16 C 2.952858 3.917809 3.487115 4.303327 2.308295 17 C 3.439704 4.288770 2.967702 3.922716 2.308952 18 H 3.698071 4.468836 4.478420 5.089325 3.278618 19 H 4.434329 5.083013 3.690011 4.460606 3.278487 20 C 2.419004 3.905646 3.400501 4.545187 1.395492 21 O 2.701740 4.219435 4.266577 5.309287 2.267010 22 C 3.315801 4.500994 2.435139 3.920491 1.395874 23 O 4.164845 5.251109 2.677445 4.221700 2.266897 16 17 18 19 20 16 C 0.000000 17 C 1.373564 0.000000 18 H 1.063361 2.180937 0.000000 19 H 2.181419 1.063295 2.640483 0.000000 20 C 1.481620 2.311123 2.210564 3.306104 0.000000 21 O 2.435974 3.476671 2.812860 4.442395 1.191120 22 C 2.310467 1.481472 3.306885 2.210974 2.289532 23 O 3.476396 2.436103 4.444314 2.814604 3.416579 21 22 23 21 O 0.000000 22 C 3.416715 0.000000 23 O 4.478905 1.191217 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284946 -0.742701 -0.642067 2 1 0 2.829313 -1.293823 -1.384741 3 6 0 2.310854 0.654580 -0.669095 4 1 0 2.873337 1.155571 -1.433476 5 6 0 1.347436 -1.375291 0.130718 6 1 0 1.199905 -2.435084 0.038141 7 6 0 0.922512 -0.757886 1.452480 8 6 0 0.966495 0.800109 1.429244 9 6 0 1.402351 1.350594 0.083405 10 1 0 1.293413 2.410596 -0.050299 11 1 0 -0.043608 -1.122882 1.764671 12 1 0 1.633908 -1.111958 2.190867 13 1 0 0.027978 1.229775 1.743688 14 1 0 1.710177 1.135041 2.144472 15 8 0 -1.972909 0.019178 0.389396 16 6 0 -0.392715 -0.691832 -1.135620 17 6 0 -0.379202 0.681638 -1.144391 18 1 0 -0.087560 -1.332983 -1.927165 19 1 0 -0.064317 1.307342 -1.944352 20 6 0 -1.453759 -1.133902 -0.200764 21 8 0 -1.846275 -2.222988 0.079572 22 6 0 -1.425497 1.155442 -0.208691 23 8 0 -1.789949 2.255545 0.066892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024527 0.8995450 0.6855514 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0372618041 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.012003 -0.000044 -0.013542 Ang= -2.07 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603579780 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197999 0.000062893 -0.000200330 2 1 0.000060740 0.000038445 -0.000012633 3 6 0.000111764 -0.000039312 0.000019924 4 1 -0.000043941 0.000014214 -0.000017484 5 6 -0.000082683 0.000299379 0.000483106 6 1 -0.000122552 0.000037546 -0.000088146 7 6 -0.000159354 -0.000265249 0.000029290 8 6 -0.000127709 -0.000231928 -0.000058431 9 6 0.000175148 -0.000013168 -0.000233031 10 1 -0.000069208 0.000005730 0.000018517 11 1 0.000113981 -0.000035876 0.000157920 12 1 0.000022881 0.000008305 -0.000048316 13 1 -0.000052349 0.000081725 0.000080303 14 1 -0.000068675 0.000024822 0.000049595 15 8 0.000313116 0.000004425 0.000133825 16 6 -0.000257898 0.000586966 -0.000151076 17 6 0.000082613 -0.000510655 -0.000206128 18 1 0.000045201 -0.000035944 0.000077123 19 1 -0.000008787 0.000002863 0.000014923 20 6 -0.000127405 0.000173627 -0.000021362 21 8 0.000005798 -0.000004148 -0.000034035 22 6 -0.000061599 -0.000137619 0.000016647 23 8 0.000052921 -0.000067042 -0.000010202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586966 RMS 0.000158515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544847 RMS 0.000080528 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 17 24 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07316 0.00062 0.00389 0.01022 0.01083 Eigenvalues --- 0.01780 0.01895 0.02008 0.02272 0.02714 Eigenvalues --- 0.02798 0.03104 0.03556 0.03651 0.04283 Eigenvalues --- 0.04430 0.04530 0.04612 0.04650 0.05092 Eigenvalues --- 0.05099 0.05396 0.05804 0.06073 0.07274 Eigenvalues --- 0.07557 0.08005 0.08188 0.09257 0.09443 Eigenvalues --- 0.11510 0.12326 0.12537 0.13156 0.15049 Eigenvalues --- 0.16595 0.17829 0.21020 0.21783 0.24010 Eigenvalues --- 0.24158 0.24925 0.25033 0.26632 0.31308 Eigenvalues --- 0.32908 0.36924 0.37361 0.37643 0.37943 Eigenvalues --- 0.38144 0.38214 0.38343 0.38432 0.38468 Eigenvalues --- 0.40076 0.40181 0.41892 0.43760 0.47127 Eigenvalues --- 0.64072 1.03356 1.04640 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D11 1 -0.60164 -0.55906 -0.13700 0.12746 0.12112 D73 R5 D71 D9 D17 1 0.12057 0.11963 -0.11935 -0.11649 0.11451 RFO step: Lambda0=1.382651667D-07 Lambda=-2.55905649D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01918000 RMS(Int)= 0.00012623 Iteration 2 RMS(Cart)= 0.00016731 RMS(Int)= 0.00003545 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02795 0.00002 0.00000 0.00002 0.00002 2.02797 R2 2.64143 -0.00013 0.00000 -0.00080 -0.00078 2.64065 R3 2.58851 0.00030 0.00000 0.00150 0.00150 2.59001 R4 2.02797 0.00000 0.00000 -0.00001 -0.00001 2.02796 R5 2.58835 -0.00003 0.00000 0.00072 0.00073 2.58908 R6 2.02958 -0.00002 0.00000 -0.00005 -0.00005 2.02954 R7 2.87139 -0.00008 0.00000 -0.00234 -0.00234 2.86905 R8 4.26712 0.00011 0.00000 0.00485 0.00484 4.27196 R9 2.94568 -0.00002 0.00000 0.00015 0.00016 2.94584 R10 2.03887 -0.00005 0.00000 0.00003 0.00003 2.03889 R11 2.04987 -0.00002 0.00000 0.00008 0.00008 2.04995 R12 2.86858 0.00026 0.00000 0.00294 0.00295 2.87153 R13 2.03907 0.00010 0.00000 -0.00008 -0.00008 2.03899 R14 2.04998 0.00000 0.00000 -0.00006 -0.00006 2.04991 R15 2.02945 0.00001 0.00000 0.00011 0.00011 2.02956 R16 4.27968 -0.00004 0.00000 -0.00646 -0.00647 4.27322 R17 2.63710 -0.00018 0.00000 -0.00025 -0.00026 2.63684 R18 2.63782 -0.00016 0.00000 -0.00068 -0.00068 2.63714 R19 2.59566 -0.00054 0.00000 0.00012 0.00010 2.59576 R20 2.00946 -0.00002 0.00000 -0.00004 -0.00004 2.00942 R21 2.79986 -0.00004 0.00000 0.00016 0.00016 2.80002 R22 2.00934 -0.00001 0.00000 -0.00010 -0.00010 2.00924 R23 2.79958 -0.00005 0.00000 -0.00021 -0.00021 2.79936 R24 2.25089 -0.00001 0.00000 0.00014 0.00014 2.25103 R25 2.25107 -0.00008 0.00000 -0.00014 -0.00014 2.25093 A1 2.08356 -0.00004 0.00000 -0.00017 -0.00016 2.08340 A2 2.09491 0.00010 0.00000 0.00109 0.00111 2.09602 A3 2.07744 -0.00006 0.00000 -0.00036 -0.00039 2.07705 A4 2.08307 0.00005 0.00000 0.00114 0.00115 2.08422 A5 2.07722 -0.00005 0.00000 -0.00103 -0.00106 2.07616 A6 2.09641 -0.00001 0.00000 -0.00054 -0.00053 2.09589 A7 2.09566 -0.00005 0.00000 -0.00216 -0.00215 2.09350 A8 2.08807 0.00016 0.00000 -0.00024 -0.00026 2.08781 A9 1.64213 -0.00003 0.00000 0.00300 0.00298 1.64511 A10 2.02363 -0.00010 0.00000 0.00155 0.00157 2.02520 A11 1.71577 -0.00002 0.00000 -0.00145 -0.00140 1.71437 A12 1.72070 0.00003 0.00000 0.00038 0.00034 1.72103 A13 1.96629 -0.00015 0.00000 -0.00217 -0.00225 1.96404 A14 1.94406 0.00009 0.00000 0.00058 0.00061 1.94467 A15 1.85053 0.00002 0.00000 -0.00038 -0.00037 1.85016 A16 1.94734 0.00003 0.00000 0.00145 0.00146 1.94880 A17 1.89430 0.00007 0.00000 0.00064 0.00068 1.89497 A18 1.85445 -0.00006 0.00000 -0.00009 -0.00010 1.85435 A19 1.96468 0.00004 0.00000 0.00111 0.00103 1.96571 A20 1.94885 -0.00001 0.00000 -0.00038 -0.00037 1.94848 A21 1.89453 0.00001 0.00000 -0.00046 -0.00043 1.89410 A22 1.94303 0.00002 0.00000 0.00091 0.00094 1.94397 A23 1.85016 -0.00003 0.00000 -0.00021 -0.00018 1.84998 A24 1.85584 -0.00004 0.00000 -0.00115 -0.00116 1.85468 A25 2.08663 0.00006 0.00000 0.00138 0.00137 2.08800 A26 2.09490 -0.00002 0.00000 0.00155 0.00155 2.09646 A27 1.64470 0.00006 0.00000 -0.00179 -0.00181 1.64288 A28 2.02549 -0.00003 0.00000 -0.00256 -0.00254 2.02295 A29 1.71901 -0.00008 0.00000 0.00234 0.00229 1.72130 A30 1.71556 0.00000 0.00000 -0.00131 -0.00126 1.71430 A31 1.92359 -0.00010 0.00000 -0.00034 -0.00034 1.92324 A32 1.87408 0.00001 0.00000 0.00108 0.00092 1.87500 A33 1.58460 0.00006 0.00000 -0.00612 -0.00605 1.57855 A34 1.67873 -0.00015 0.00000 0.00698 0.00704 1.68577 A35 2.20847 -0.00004 0.00000 0.00106 0.00108 2.20955 A36 1.88538 0.00007 0.00000 -0.00124 -0.00124 1.88414 A37 2.08897 0.00000 0.00000 -0.00020 -0.00020 2.08876 A38 1.87511 0.00005 0.00000 -0.00128 -0.00145 1.87366 A39 1.57189 0.00002 0.00000 0.00697 0.00703 1.57892 A40 1.68977 -0.00014 0.00000 -0.01065 -0.01058 1.67919 A41 2.20947 0.00002 0.00000 0.00094 0.00095 2.21043 A42 1.88474 -0.00001 0.00000 0.00075 0.00074 1.88548 A43 2.08993 0.00002 0.00000 -0.00011 -0.00011 2.08982 A44 1.86160 -0.00001 0.00000 0.00079 0.00079 1.86238 A45 2.13339 0.00003 0.00000 -0.00045 -0.00044 2.13295 A46 2.28803 -0.00003 0.00000 -0.00038 -0.00037 2.28766 A47 1.86215 0.00004 0.00000 -0.00041 -0.00042 1.86174 A48 2.13252 0.00000 0.00000 0.00057 0.00057 2.13310 A49 2.28836 -0.00004 0.00000 -0.00017 -0.00017 2.28820 D1 0.00206 0.00001 0.00000 -0.00341 -0.00341 -0.00135 D2 2.89884 -0.00004 0.00000 -0.00543 -0.00545 2.89338 D3 -2.89097 0.00000 0.00000 -0.00606 -0.00603 -2.89700 D4 0.00581 -0.00004 0.00000 -0.00808 -0.00808 -0.00227 D5 0.06786 -0.00005 0.00000 -0.00319 -0.00319 0.06467 D6 2.78461 -0.00004 0.00000 -0.00507 -0.00505 2.77957 D7 -1.71322 0.00000 0.00000 -0.00288 -0.00292 -1.71615 D8 2.95924 -0.00007 0.00000 -0.00070 -0.00073 2.95851 D9 -0.60719 -0.00006 0.00000 -0.00259 -0.00259 -0.60978 D10 1.17816 -0.00002 0.00000 -0.00040 -0.00046 1.17769 D11 0.60833 0.00000 0.00000 0.00087 0.00087 0.60920 D12 -2.95854 0.00001 0.00000 0.00124 0.00127 -2.95727 D13 -1.17630 0.00004 0.00000 -0.00107 -0.00100 -1.17730 D14 -2.77999 -0.00004 0.00000 -0.00093 -0.00096 -2.78094 D15 -0.06367 -0.00003 0.00000 -0.00056 -0.00056 -0.06422 D16 1.71857 0.00000 0.00000 -0.00287 -0.00282 1.71575 D17 0.55940 0.00005 0.00000 0.01804 0.01805 0.57744 D18 2.76302 0.00005 0.00000 0.01874 0.01872 2.78174 D19 -1.51017 0.00004 0.00000 0.01871 0.01870 -1.49146 D20 -2.99009 0.00007 0.00000 0.01538 0.01540 -2.97469 D21 -0.78646 0.00006 0.00000 0.01608 0.01607 -0.77039 D22 1.22354 0.00005 0.00000 0.01605 0.01605 1.23959 D23 -1.18107 0.00003 0.00000 0.01434 0.01440 -1.16667 D24 1.02255 0.00003 0.00000 0.01504 0.01507 1.03763 D25 3.03255 0.00002 0.00000 0.01501 0.01506 3.04761 D26 -1.02591 -0.00003 0.00000 0.02434 0.02434 -1.00157 D27 1.22410 -0.00004 0.00000 0.02325 0.02326 1.24736 D28 -2.96500 -0.00004 0.00000 0.02278 0.02278 -2.94222 D29 -3.14136 0.00003 0.00000 0.02616 0.02616 -3.11521 D30 -0.89136 0.00002 0.00000 0.02507 0.02508 -0.86628 D31 1.20273 0.00001 0.00000 0.02460 0.02459 1.22732 D32 1.08262 0.00014 0.00000 0.02481 0.02479 1.10740 D33 -2.95056 0.00013 0.00000 0.02372 0.02371 -2.92685 D34 -0.85648 0.00012 0.00000 0.02326 0.02323 -0.83325 D35 0.01641 -0.00004 0.00000 -0.02232 -0.02231 -0.00590 D36 2.21684 0.00002 0.00000 -0.02052 -0.02053 2.19631 D37 -2.02610 -0.00003 0.00000 -0.02242 -0.02242 -2.04852 D38 -2.18545 -0.00007 0.00000 -0.02254 -0.02252 -2.20797 D39 0.01497 -0.00001 0.00000 -0.02074 -0.02074 -0.00577 D40 2.05522 -0.00006 0.00000 -0.02265 -0.02263 2.03259 D41 2.06019 -0.00006 0.00000 -0.02366 -0.02366 2.03653 D42 -2.02258 0.00000 0.00000 -0.02186 -0.02187 -2.04445 D43 0.01767 -0.00005 0.00000 -0.02377 -0.02377 -0.00609 D44 -0.58367 -0.00001 0.00000 0.01467 0.01468 -0.56899 D45 2.96681 -0.00003 0.00000 0.01339 0.01337 2.98018 D46 1.15845 0.00002 0.00000 0.01432 0.01427 1.17272 D47 -2.78722 -0.00005 0.00000 0.01358 0.01360 -2.77362 D48 0.76326 -0.00006 0.00000 0.01229 0.01230 0.77556 D49 -1.04511 -0.00001 0.00000 0.01322 0.01320 -1.03191 D50 1.48505 0.00000 0.00000 0.01459 0.01461 1.49966 D51 -1.24766 -0.00001 0.00000 0.01331 0.01330 -1.23435 D52 -3.05602 0.00004 0.00000 0.01424 0.01420 -3.04182 D53 0.99232 0.00007 0.00000 0.02563 0.02563 1.01795 D54 -1.25385 0.00003 0.00000 0.02214 0.02213 -1.23173 D55 2.93517 0.00001 0.00000 0.02204 0.02205 2.95722 D56 -1.11500 0.00001 0.00000 0.02420 0.02422 -1.09077 D57 2.92202 -0.00002 0.00000 0.02071 0.02072 2.94274 D58 0.82786 -0.00004 0.00000 0.02060 0.02064 0.84850 D59 3.10751 0.00006 0.00000 0.02661 0.02662 3.13413 D60 0.86134 0.00002 0.00000 0.02312 0.02311 0.88446 D61 -1.23281 0.00000 0.00000 0.02301 0.02303 -1.20978 D62 0.11439 0.00010 0.00000 0.00155 0.00152 0.11590 D63 -3.04484 0.00001 0.00000 0.00020 0.00015 -3.04470 D64 -0.11070 -0.00008 0.00000 -0.00602 -0.00598 -0.11668 D65 3.04756 -0.00002 0.00000 -0.00568 -0.00562 3.04194 D66 0.01883 0.00003 0.00000 -0.02762 -0.02761 -0.00878 D67 1.82646 0.00010 0.00000 -0.01887 -0.01890 1.80756 D68 -1.78689 0.00017 0.00000 -0.01541 -0.01542 -1.80232 D69 -1.80451 -0.00005 0.00000 -0.02083 -0.02079 -1.82530 D70 0.00312 0.00003 0.00000 -0.01208 -0.01208 -0.00896 D71 2.67295 0.00009 0.00000 -0.00863 -0.00861 2.66434 D72 1.81198 -0.00011 0.00000 -0.01983 -0.01981 1.79217 D73 -2.66357 -0.00003 0.00000 -0.01108 -0.01110 -2.67468 D74 0.00626 0.00003 0.00000 -0.00763 -0.00763 -0.00137 D75 1.85684 -0.00011 0.00000 0.00759 0.00747 1.86430 D76 -1.26496 -0.00001 0.00000 0.00910 0.00900 -1.25596 D77 -0.07277 -0.00008 0.00000 0.00401 0.00403 -0.06874 D78 3.08862 0.00001 0.00000 0.00553 0.00557 3.09418 D79 -2.77771 -0.00013 0.00000 0.00450 0.00450 -2.77322 D80 0.38368 -0.00003 0.00000 0.00602 0.00603 0.38971 D81 -1.87244 0.00004 0.00000 0.01395 0.01406 -1.85838 D82 1.25043 -0.00003 0.00000 0.01357 0.01367 1.26410 D83 0.06244 0.00004 0.00000 0.00856 0.00854 0.07098 D84 -3.09787 -0.00004 0.00000 0.00819 0.00815 -3.08972 D85 2.77031 0.00009 0.00000 0.01205 0.01206 2.78237 D86 -0.39000 0.00002 0.00000 0.01168 0.01167 -0.37833 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.074718 0.001800 NO RMS Displacement 0.019180 0.001200 NO Predicted change in Energy=-1.302818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170320 -0.744487 -0.691382 2 1 0 2.762351 -1.263792 -1.420409 3 6 0 2.133994 0.652323 -0.707026 4 1 0 2.699358 1.186044 -1.446723 5 6 0 1.239429 -1.425265 0.049197 6 1 0 1.143494 -2.489619 -0.057535 7 6 0 0.752125 -0.840650 1.362897 8 6 0 0.706082 0.717413 1.342796 9 6 0 1.166794 1.298833 0.016628 10 1 0 1.012162 2.353802 -0.112231 11 1 0 -0.196799 -1.263336 1.654416 12 1 0 1.468305 -1.155505 2.114370 13 1 0 -0.268156 1.090283 1.618550 14 1 0 1.397507 1.092291 2.089870 15 8 0 -2.146207 -0.134259 0.209075 16 6 0 -0.498287 -0.810996 -1.259786 17 6 0 -0.529740 0.562041 -1.284269 18 1 0 -0.151467 -1.451094 -2.034822 19 1 0 -0.205190 1.190235 -2.078325 20 6 0 -1.570173 -1.276226 -0.348705 21 8 0 -1.931745 -2.374421 -0.062045 22 6 0 -1.623097 1.011611 -0.391586 23 8 0 -2.037066 2.101634 -0.148071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073153 0.000000 3 C 1.397370 2.138982 0.000000 4 H 2.139480 2.450787 1.073148 0.000000 5 C 1.370574 2.122523 2.385056 3.344863 0.000000 6 H 2.121702 2.445562 3.357786 4.226234 1.073985 7 C 2.498116 3.459313 2.902259 3.974062 1.518238 8 C 2.901556 3.973502 2.498987 3.460373 2.559087 9 C 2.384009 3.343340 1.370082 2.121997 2.725261 10 H 3.357997 4.226284 2.123045 2.447684 3.789334 11 H 3.372717 4.267448 3.831286 4.899413 2.160023 12 H 2.921301 3.765759 3.416381 4.436184 2.095255 13 H 3.827314 4.894988 3.372008 4.267459 3.326209 14 H 3.421455 4.442520 2.925511 3.769761 3.244599 15 O 4.451473 5.293865 4.447254 5.288135 3.626954 16 C 2.729280 3.295843 3.061984 3.774658 2.260624 17 C 3.057590 3.766970 2.727057 3.292848 2.976151 18 H 2.773954 2.983776 3.377978 3.927793 2.505672 19 H 3.363006 3.906584 2.764342 2.972429 3.667985 20 C 3.793608 4.463123 4.191485 5.049486 2.841549 21 O 4.458665 5.011306 5.109541 6.003446 3.312041 22 C 4.190915 5.046591 3.787389 4.452792 3.785064 23 O 5.108590 5.998278 4.450918 4.995850 4.818024 6 7 8 9 10 6 H 0.000000 7 C 2.211311 0.000000 8 C 3.526658 1.558873 0.000000 9 C 3.789250 2.561597 1.519548 0.000000 10 H 4.845510 3.528193 2.211008 1.073999 0.000000 11 H 2.496183 1.078937 2.199016 3.332634 4.203131 12 H 2.569540 1.084785 2.164286 3.242716 4.181034 13 H 4.197346 2.198826 1.078986 2.160724 2.496256 14 H 4.184012 2.163624 1.084768 2.096240 2.566933 15 O 4.054743 3.198535 3.185314 3.614798 4.033482 16 C 2.637922 2.905663 3.249611 2.975417 3.689754 17 C 3.690152 3.258559 2.907382 2.261288 2.638474 18 H 2.581690 3.568419 4.104403 3.675372 4.419007 19 H 4.409520 4.108887 3.571841 2.506583 2.588698 20 C 2.986820 2.917598 3.466570 3.775630 4.461106 21 O 3.077400 3.403832 4.300134 4.806239 5.570027 22 C 4.474844 3.485794 2.918854 2.834189 2.970539 23 O 5.586033 4.326621 3.415203 3.307013 3.059847 11 12 13 14 15 11 H 0.000000 12 H 1.730826 0.000000 13 H 2.354974 2.881787 0.000000 14 H 2.877571 2.249044 1.731063 0.000000 15 O 2.676569 4.211626 2.648245 4.195203 0.000000 16 C 2.964470 3.920600 3.457259 4.293802 2.308932 17 C 3.475445 4.300337 2.962065 3.921768 2.308219 18 H 3.694291 4.463948 4.451892 5.087358 3.278433 19 H 4.466927 5.087413 3.698762 4.466775 3.279334 20 C 2.428747 3.913267 3.341512 4.512609 1.395357 21 O 2.681564 4.216976 4.194771 5.266190 2.266678 22 C 3.375772 4.531332 2.425428 3.910010 1.395512 23 O 4.237755 5.292941 2.696818 4.221782 2.266866 16 17 18 19 20 16 C 0.000000 17 C 1.373615 0.000000 18 H 1.063339 2.181543 0.000000 19 H 2.181934 1.063243 2.642233 0.000000 20 C 1.481705 2.310196 2.210497 3.307294 0.000000 21 O 2.435916 3.475954 2.813143 4.444452 1.191194 22 C 2.311031 1.481359 3.306181 2.210759 2.288850 23 O 3.476660 2.435842 4.442656 2.812881 3.415871 21 22 23 21 O 0.000000 22 C 3.416002 0.000000 23 O 4.478120 1.191143 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303042 -0.680093 -0.661769 2 1 0 2.860812 -1.195667 -1.419881 3 6 0 2.293596 0.717185 -0.648838 4 1 0 2.845001 1.254954 -1.396104 5 6 0 1.383522 -1.357957 0.095500 6 1 0 1.263342 -2.417927 -0.028859 7 6 0 0.950660 -0.790905 1.435698 8 6 0 0.934518 0.767838 1.447654 9 6 0 1.363244 1.367130 0.118718 10 1 0 1.225207 2.427228 0.015704 11 1 0 0.003600 -1.201354 1.749885 12 1 0 1.684548 -1.134400 2.156932 13 1 0 -0.022765 1.153439 1.762507 14 1 0 1.657038 1.114369 2.178820 15 8 0 -1.969202 -0.006559 0.391746 16 6 0 -0.383398 -0.684540 -1.143421 17 6 0 -0.388727 0.689060 -1.139949 18 1 0 -0.074522 -1.315287 -1.941822 19 1 0 -0.077877 1.326925 -1.931773 20 6 0 -1.434056 -1.147717 -0.206920 21 8 0 -1.807577 -2.244441 0.069886 22 6 0 -1.443517 1.141111 -0.203202 23 8 0 -1.827932 2.233631 0.075088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023279 0.9001453 0.6861650 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1532125302 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.008175 0.000108 -0.008689 Ang= -1.37 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603586754 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172707 -0.000215433 0.000304458 2 1 -0.000043597 -0.000042126 0.000014367 3 6 -0.000090799 0.000065232 0.000103060 4 1 -0.000031611 -0.000033070 -0.000035741 5 6 0.000342735 -0.000117434 -0.000651175 6 1 -0.000103253 -0.000011513 0.000090852 7 6 -0.000025841 0.000259080 -0.000018452 8 6 0.000008136 0.000104149 -0.000139991 9 6 -0.000212059 -0.000118727 0.000367828 10 1 0.000053168 -0.000015953 -0.000101904 11 1 -0.000068048 -0.000092959 -0.000057760 12 1 0.000038169 0.000086861 0.000008505 13 1 0.000040486 -0.000005399 0.000048544 14 1 0.000002554 0.000030032 -0.000037693 15 8 0.000091050 0.000031876 0.000007276 16 6 -0.000135564 0.000471217 -0.000110003 17 6 0.000209273 -0.000252687 0.000285783 18 1 0.000139173 0.000019990 0.000032565 19 1 -0.000132153 -0.000062424 -0.000118391 20 6 0.000195289 -0.000153600 0.000172286 21 8 -0.000062199 0.000010609 -0.000064513 22 6 -0.000083262 -0.000016943 -0.000151922 23 8 0.000041060 0.000059222 0.000052021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651175 RMS 0.000159588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474532 RMS 0.000072205 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 17 24 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07321 0.00095 0.00452 0.01030 0.01142 Eigenvalues --- 0.01757 0.01887 0.02007 0.02268 0.02721 Eigenvalues --- 0.02804 0.03066 0.03547 0.03642 0.04287 Eigenvalues --- 0.04418 0.04532 0.04610 0.04638 0.05083 Eigenvalues --- 0.05114 0.05377 0.05776 0.06059 0.07268 Eigenvalues --- 0.07562 0.08000 0.08189 0.09254 0.09450 Eigenvalues --- 0.11497 0.12330 0.12532 0.13157 0.15006 Eigenvalues --- 0.16607 0.17823 0.21030 0.21778 0.24018 Eigenvalues --- 0.24159 0.24932 0.25033 0.26633 0.31481 Eigenvalues --- 0.32927 0.36924 0.37367 0.37642 0.37943 Eigenvalues --- 0.38143 0.38212 0.38345 0.38433 0.38469 Eigenvalues --- 0.40076 0.40182 0.42012 0.43753 0.47316 Eigenvalues --- 0.64098 1.03356 1.04641 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D11 1 -0.60070 -0.55976 -0.13623 0.12705 0.12144 D73 D71 R5 D9 D44 1 0.12018 -0.11961 0.11909 -0.11601 -0.11441 RFO step: Lambda0=7.448617747D-08 Lambda=-8.64104271D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00511766 RMS(Int)= 0.00000906 Iteration 2 RMS(Cart)= 0.00001190 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02797 -0.00001 0.00000 -0.00001 -0.00001 2.02796 R2 2.64065 0.00008 0.00000 0.00041 0.00042 2.64106 R3 2.59001 -0.00047 0.00000 -0.00108 -0.00108 2.58893 R4 2.02796 -0.00001 0.00000 0.00001 0.00001 2.02797 R5 2.58908 -0.00003 0.00000 -0.00016 -0.00016 2.58892 R6 2.02954 0.00001 0.00000 0.00000 0.00000 2.02954 R7 2.86905 0.00013 0.00000 0.00133 0.00133 2.87038 R8 4.27196 -0.00015 0.00000 -0.00031 -0.00031 4.27165 R9 2.94584 -0.00003 0.00000 -0.00016 -0.00016 2.94568 R10 2.03889 0.00008 0.00000 0.00009 0.00009 2.03898 R11 2.04995 0.00001 0.00000 -0.00002 -0.00002 2.04993 R12 2.87153 -0.00028 0.00000 -0.00169 -0.00169 2.86984 R13 2.03899 -0.00003 0.00000 0.00000 0.00000 2.03899 R14 2.04991 -0.00001 0.00000 0.00001 0.00001 2.04993 R15 2.02956 -0.00001 0.00000 -0.00005 -0.00005 2.02951 R16 4.27322 -0.00009 0.00000 0.00047 0.00047 4.27369 R17 2.63684 0.00003 0.00000 0.00017 0.00017 2.63702 R18 2.63714 -0.00001 0.00000 0.00005 0.00005 2.63719 R19 2.59576 -0.00031 0.00000 -0.00101 -0.00101 2.59474 R20 2.00942 0.00001 0.00000 -0.00008 -0.00008 2.00934 R21 2.80002 -0.00001 0.00000 -0.00031 -0.00031 2.79970 R22 2.00924 0.00001 0.00000 0.00013 0.00013 2.00937 R23 2.79936 -0.00007 0.00000 0.00012 0.00012 2.79948 R24 2.25103 -0.00001 0.00000 -0.00005 -0.00005 2.25098 R25 2.25093 0.00005 0.00000 0.00003 0.00003 2.25097 A1 2.08340 0.00007 0.00000 0.00020 0.00020 2.08360 A2 2.09602 -0.00006 0.00000 -0.00027 -0.00027 2.09575 A3 2.07705 -0.00002 0.00000 -0.00020 -0.00020 2.07685 A4 2.08422 -0.00007 0.00000 -0.00086 -0.00086 2.08336 A5 2.07616 0.00007 0.00000 0.00073 0.00073 2.07689 A6 2.09589 0.00000 0.00000 -0.00005 -0.00004 2.09584 A7 2.09350 0.00005 0.00000 0.00206 0.00206 2.09557 A8 2.08781 -0.00007 0.00000 -0.00051 -0.00051 2.08729 A9 1.64511 0.00007 0.00000 -0.00096 -0.00096 1.64415 A10 2.02520 0.00002 0.00000 -0.00106 -0.00106 2.02414 A11 1.71437 0.00005 0.00000 0.00001 0.00001 1.71438 A12 1.72103 -0.00014 0.00000 -0.00016 -0.00017 1.72087 A13 1.96404 0.00012 0.00000 0.00110 0.00110 1.96514 A14 1.94467 -0.00008 0.00000 -0.00043 -0.00043 1.94425 A15 1.85016 -0.00002 0.00000 -0.00033 -0.00033 1.84983 A16 1.94880 0.00000 0.00000 0.00036 0.00036 1.94916 A17 1.89497 -0.00006 0.00000 -0.00108 -0.00108 1.89389 A18 1.85435 0.00005 0.00000 0.00027 0.00027 1.85462 A19 1.96571 -0.00010 0.00000 -0.00059 -0.00059 1.96512 A20 1.94848 0.00004 0.00000 0.00053 0.00053 1.94901 A21 1.89410 0.00004 0.00000 -0.00011 -0.00011 1.89399 A22 1.94397 0.00004 0.00000 0.00055 0.00055 1.94452 A23 1.84998 0.00002 0.00000 -0.00033 -0.00033 1.84965 A24 1.85468 -0.00003 0.00000 -0.00008 -0.00009 1.85459 A25 2.08800 0.00001 0.00000 -0.00037 -0.00037 2.08762 A26 2.09646 -0.00002 0.00000 -0.00127 -0.00127 2.09518 A27 1.64288 -0.00005 0.00000 0.00063 0.00063 1.64352 A28 2.02295 0.00002 0.00000 0.00151 0.00151 2.02447 A29 1.72130 0.00001 0.00000 -0.00030 -0.00030 1.72100 A30 1.71430 0.00001 0.00000 -0.00010 -0.00009 1.71421 A31 1.92324 0.00000 0.00000 -0.00001 -0.00001 1.92324 A32 1.87500 0.00007 0.00000 0.00005 0.00004 1.87504 A33 1.57855 -0.00005 0.00000 0.00025 0.00025 1.57880 A34 1.68577 -0.00010 0.00000 -0.00367 -0.00366 1.68211 A35 2.20955 -0.00002 0.00000 -0.00027 -0.00027 2.20927 A36 1.88414 0.00004 0.00000 0.00078 0.00078 1.88493 A37 2.08876 0.00002 0.00000 0.00096 0.00096 2.08972 A38 1.87366 0.00002 0.00000 0.00049 0.00048 1.87414 A39 1.57892 0.00013 0.00000 0.00068 0.00068 1.57960 A40 1.67919 -0.00013 0.00000 0.00180 0.00180 1.68099 A41 2.21043 -0.00010 0.00000 -0.00102 -0.00102 2.20941 A42 1.88548 0.00009 0.00000 -0.00031 -0.00031 1.88517 A43 2.08982 -0.00001 0.00000 0.00002 0.00002 2.08984 A44 1.86238 -0.00007 0.00000 -0.00055 -0.00055 1.86183 A45 2.13295 0.00003 0.00000 0.00020 0.00020 2.13315 A46 2.28766 0.00004 0.00000 0.00037 0.00037 2.28803 A47 1.86174 -0.00007 0.00000 -0.00001 -0.00001 1.86173 A48 2.13310 0.00005 0.00000 0.00001 0.00001 2.13311 A49 2.28820 0.00001 0.00000 -0.00002 -0.00002 2.28818 D1 -0.00135 0.00002 0.00000 0.00133 0.00133 -0.00002 D2 2.89338 -0.00001 0.00000 0.00055 0.00055 2.89393 D3 -2.89700 0.00007 0.00000 0.00260 0.00260 -2.89441 D4 -0.00227 0.00004 0.00000 0.00182 0.00182 -0.00045 D5 0.06467 0.00005 0.00000 0.00081 0.00081 0.06549 D6 2.77957 0.00007 0.00000 0.00184 0.00184 2.78141 D7 -1.71615 -0.00007 0.00000 0.00097 0.00097 -1.71518 D8 2.95851 0.00001 0.00000 -0.00040 -0.00040 2.95811 D9 -0.60978 0.00004 0.00000 0.00063 0.00063 -0.60915 D10 1.17769 -0.00010 0.00000 -0.00024 -0.00024 1.17745 D11 0.60920 0.00002 0.00000 0.00022 0.00022 0.60942 D12 -2.95727 0.00006 0.00000 0.00024 0.00024 -2.95703 D13 -1.17730 0.00003 0.00000 0.00026 0.00027 -1.17703 D14 -2.78094 -0.00001 0.00000 -0.00067 -0.00068 -2.78162 D15 -0.06422 0.00002 0.00000 -0.00066 -0.00066 -0.06488 D16 1.71575 0.00000 0.00000 -0.00063 -0.00063 1.71512 D17 0.57744 0.00000 0.00000 -0.00376 -0.00376 0.57368 D18 2.78174 0.00003 0.00000 -0.00276 -0.00276 2.77899 D19 -1.49146 0.00003 0.00000 -0.00284 -0.00284 -1.49431 D20 -2.97469 0.00003 0.00000 -0.00203 -0.00203 -2.97673 D21 -0.77039 0.00006 0.00000 -0.00103 -0.00103 -0.77142 D22 1.23959 0.00006 0.00000 -0.00112 -0.00112 1.23847 D23 -1.16667 0.00001 0.00000 -0.00240 -0.00240 -1.16907 D24 1.03763 0.00004 0.00000 -0.00140 -0.00139 1.03623 D25 3.04761 0.00004 0.00000 -0.00148 -0.00148 3.04612 D26 -1.00157 0.00003 0.00000 -0.00651 -0.00651 -1.00807 D27 1.24736 0.00001 0.00000 -0.00669 -0.00669 1.24067 D28 -2.94222 0.00001 0.00000 -0.00596 -0.00596 -2.94818 D29 -3.11521 -0.00005 0.00000 -0.00842 -0.00842 -3.12363 D30 -0.86628 -0.00007 0.00000 -0.00860 -0.00860 -0.87489 D31 1.22732 -0.00007 0.00000 -0.00788 -0.00788 1.21945 D32 1.10740 -0.00005 0.00000 -0.00728 -0.00728 1.10013 D33 -2.92685 -0.00007 0.00000 -0.00746 -0.00746 -2.93432 D34 -0.83325 -0.00006 0.00000 -0.00673 -0.00673 -0.83998 D35 -0.00590 0.00002 0.00000 0.00488 0.00489 -0.00101 D36 2.19631 0.00002 0.00000 0.00558 0.00558 2.20189 D37 -2.04852 0.00003 0.00000 0.00571 0.00571 -2.04281 D38 -2.20797 0.00004 0.00000 0.00430 0.00430 -2.20368 D39 -0.00577 0.00004 0.00000 0.00499 0.00499 -0.00078 D40 2.03259 0.00005 0.00000 0.00512 0.00512 2.03771 D41 2.03653 0.00002 0.00000 0.00443 0.00443 2.04096 D42 -2.04445 0.00002 0.00000 0.00513 0.00513 -2.03932 D43 -0.00609 0.00003 0.00000 0.00526 0.00526 -0.00083 D44 -0.56899 0.00003 0.00000 -0.00333 -0.00333 -0.57232 D45 2.98018 0.00001 0.00000 -0.00271 -0.00271 2.97747 D46 1.17272 -0.00002 0.00000 -0.00286 -0.00286 1.16985 D47 -2.77362 0.00003 0.00000 -0.00402 -0.00401 -2.77763 D48 0.77556 0.00001 0.00000 -0.00340 -0.00340 0.77216 D49 -1.03191 -0.00001 0.00000 -0.00354 -0.00354 -1.03546 D50 1.49966 0.00003 0.00000 -0.00400 -0.00400 1.49566 D51 -1.23435 0.00001 0.00000 -0.00338 -0.00338 -1.23774 D52 -3.04182 -0.00001 0.00000 -0.00353 -0.00353 -3.04535 D53 1.01795 -0.00006 0.00000 -0.00707 -0.00707 1.01088 D54 -1.23173 0.00000 0.00000 -0.00637 -0.00637 -1.23810 D55 2.95722 0.00000 0.00000 -0.00661 -0.00661 2.95061 D56 -1.09077 -0.00006 0.00000 -0.00678 -0.00678 -1.09755 D57 2.94274 0.00000 0.00000 -0.00608 -0.00608 2.93666 D58 0.84850 0.00000 0.00000 -0.00632 -0.00632 0.84218 D59 3.13413 -0.00009 0.00000 -0.00826 -0.00826 3.12588 D60 0.88446 -0.00003 0.00000 -0.00756 -0.00756 0.87690 D61 -1.20978 -0.00003 0.00000 -0.00780 -0.00780 -1.21758 D62 0.11590 0.00001 0.00000 0.00109 0.00109 0.11699 D63 -3.04470 0.00005 0.00000 0.00201 0.00201 -3.04269 D64 -0.11668 -0.00004 0.00000 -0.00036 -0.00035 -0.11703 D65 3.04194 0.00003 0.00000 0.00047 0.00048 3.04241 D66 -0.00878 -0.00008 0.00000 0.00718 0.00718 -0.00160 D67 1.80756 0.00005 0.00000 0.00798 0.00798 1.81554 D68 -1.80232 0.00002 0.00000 0.00509 0.00509 -1.79723 D69 -1.82530 -0.00006 0.00000 0.00695 0.00695 -1.81835 D70 -0.00896 0.00007 0.00000 0.00775 0.00775 -0.00121 D71 2.66434 0.00004 0.00000 0.00485 0.00486 2.66920 D72 1.79217 -0.00014 0.00000 0.00339 0.00339 1.79556 D73 -2.67468 -0.00002 0.00000 0.00419 0.00419 -2.67049 D74 -0.00137 -0.00004 0.00000 0.00130 0.00130 -0.00007 D75 1.86430 0.00007 0.00000 -0.00269 -0.00270 1.86161 D76 -1.25596 0.00002 0.00000 -0.00372 -0.00373 -1.25968 D77 -0.06874 0.00002 0.00000 -0.00150 -0.00150 -0.07024 D78 3.09418 -0.00003 0.00000 -0.00253 -0.00253 3.09166 D79 -2.77322 -0.00004 0.00000 -0.00438 -0.00438 -2.77760 D80 0.38971 -0.00009 0.00000 -0.00541 -0.00541 0.38430 D81 -1.85838 0.00006 0.00000 -0.00178 -0.00177 -1.86015 D82 1.26410 -0.00001 0.00000 -0.00271 -0.00270 1.26140 D83 0.07098 0.00005 0.00000 -0.00062 -0.00063 0.07036 D84 -3.08972 -0.00002 0.00000 -0.00156 -0.00156 -3.09128 D85 2.78237 -0.00001 0.00000 -0.00361 -0.00361 2.77876 D86 -0.37833 -0.00008 0.00000 -0.00454 -0.00454 -0.38287 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.021129 0.001800 NO RMS Displacement 0.005118 0.001200 NO Predicted change in Energy=-4.291011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169311 -0.746790 -0.689682 2 1 0 2.760754 -1.267953 -1.417851 3 6 0 2.134404 0.650252 -0.707380 4 1 0 2.699647 1.181479 -1.448970 5 6 0 1.237064 -1.425047 0.050451 6 1 0 1.138151 -2.489404 -0.053509 7 6 0 0.748389 -0.836533 1.362714 8 6 0 0.708569 0.721612 1.342306 9 6 0 1.168680 1.299669 0.015485 10 1 0 1.016529 2.354595 -0.116416 11 1 0 -0.202733 -1.255784 1.652192 12 1 0 1.461792 -1.152995 2.116138 13 1 0 -0.263193 1.099011 1.620621 14 1 0 1.403724 1.093793 2.087273 15 8 0 -2.144420 -0.142234 0.210244 16 6 0 -0.496843 -0.809274 -1.262588 17 6 0 -0.530895 0.563244 -1.282080 18 1 0 -0.146020 -1.445551 -2.038912 19 1 0 -0.210583 1.193996 -2.075922 20 6 0 -1.567353 -1.280887 -0.353442 21 8 0 -1.927929 -2.380921 -0.072744 22 6 0 -1.624015 1.007120 -0.386158 23 8 0 -2.039035 2.095462 -0.136890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073148 0.000000 3 C 1.397590 2.139297 0.000000 4 H 2.139158 2.450392 1.073153 0.000000 5 C 1.370005 2.121844 2.384616 3.343859 0.000000 6 H 2.122430 2.446674 3.358200 4.226224 1.073987 7 C 2.497879 3.459376 2.901182 3.973078 1.518942 8 C 2.901542 3.973450 2.497861 3.459349 2.560535 9 C 2.384642 3.343925 1.370000 2.121900 2.725798 10 H 3.357995 4.225980 2.122185 2.446383 3.789746 11 H 3.371949 4.267033 3.829198 4.897067 2.160379 12 H 2.922021 3.766908 3.417069 4.437572 2.095608 13 H 3.829042 4.896845 3.371861 4.267038 3.329726 14 H 3.418384 4.439062 2.922449 3.767243 3.243605 15 O 4.447879 5.289486 4.447291 5.288685 3.620162 16 C 2.727729 3.293392 3.059727 3.770330 2.260461 17 C 3.059124 3.769174 2.727942 3.293398 2.975672 18 H 2.769377 2.977683 3.371306 3.917543 2.505750 19 H 3.369304 3.914473 2.769030 2.977023 3.671040 20 C 3.789587 4.457089 4.190176 5.046852 2.837017 21 O 4.454029 5.003176 5.108162 5.999930 3.308482 22 C 4.190185 5.046439 3.788964 4.455785 3.780454 23 O 5.108243 5.999283 4.453278 5.001202 4.812682 6 7 8 9 10 6 H 0.000000 7 C 2.211240 0.000000 8 C 3.527530 1.558787 0.000000 9 C 3.789824 2.560279 1.518653 0.000000 10 H 4.845934 3.527467 2.211186 1.073972 0.000000 11 H 2.495837 1.078982 2.199226 3.330153 4.201120 12 H 2.568676 1.084776 2.163403 3.242563 4.181596 13 H 4.200381 2.199124 1.078986 2.160321 2.496293 14 H 4.182437 2.163472 1.084774 2.095217 2.568226 15 O 4.044013 3.190388 3.188627 3.618514 4.041343 16 C 2.637786 2.905780 3.253015 2.975749 3.689725 17 C 3.689683 3.254363 2.906674 2.261538 2.638604 18 H 2.584676 3.569584 4.106039 3.672223 4.414592 19 H 4.413239 4.106932 3.571032 2.507493 2.586978 20 C 2.978292 2.916385 3.473526 3.779054 4.466470 21 O 3.068059 3.407103 4.310360 4.810771 5.576455 22 C 4.468321 3.476479 2.917199 2.836555 2.976729 23 O 5.578750 4.314526 3.409518 3.308465 3.066600 11 12 13 14 15 11 H 0.000000 12 H 1.731027 0.000000 13 H 2.355783 2.879695 0.000000 14 H 2.879325 2.247724 1.731012 0.000000 15 O 2.662584 4.202241 2.658734 4.200039 0.000000 16 C 2.963412 3.920482 3.465406 4.295974 2.308394 17 C 3.467925 4.296994 2.963846 3.921323 2.308288 18 H 3.696414 4.464872 4.458779 5.086785 3.278862 19 H 4.460977 5.087098 3.698137 4.466343 3.278992 20 C 2.425981 3.910357 3.355841 4.519236 1.395449 21 O 2.686566 4.217726 4.212927 5.276289 2.266863 22 C 3.360899 4.522143 2.426405 3.910572 1.395540 23 O 4.219439 5.280568 2.689865 4.219340 2.266912 16 17 18 19 20 16 C 0.000000 17 C 1.373079 0.000000 18 H 1.063299 2.180867 0.000000 19 H 2.180951 1.063312 2.640596 0.000000 20 C 1.481539 2.310288 2.210907 3.306480 0.000000 21 O 2.435942 3.475961 2.813527 4.443201 1.191168 22 C 2.310397 1.481423 3.306306 2.210885 2.288942 23 O 3.476067 2.435906 4.442968 2.813489 3.416008 21 22 23 21 O 0.000000 22 C 3.416052 0.000000 23 O 4.478221 1.191161 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298540 -0.695841 -0.655895 2 1 0 2.853261 -1.220507 -1.409988 3 6 0 2.297181 0.701746 -0.653477 4 1 0 2.850970 1.229880 -1.405840 5 6 0 1.374413 -1.362137 0.104994 6 1 0 1.246249 -2.422217 -0.010122 7 6 0 0.942886 -0.780994 1.440376 8 6 0 0.940462 0.777790 1.442434 9 6 0 1.371445 1.363657 0.109272 10 1 0 1.240900 2.423709 -0.003259 11 1 0 -0.008337 -1.181461 1.755024 12 1 0 1.672317 -1.125238 2.165748 13 1 0 -0.012305 1.174317 1.757415 14 1 0 1.668192 1.122479 2.169299 15 8 0 -1.967834 -0.001137 0.392468 16 6 0 -0.385458 -0.686222 -1.142274 17 6 0 -0.386619 0.686856 -1.142009 18 1 0 -0.075526 -1.319504 -1.938200 19 1 0 -0.076820 1.321092 -1.937246 20 6 0 -1.437234 -1.145070 -0.205158 21 8 0 -1.815291 -2.240071 0.072199 22 6 0 -1.439073 1.143871 -0.204943 23 8 0 -1.819143 2.238148 0.072490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023036 0.9007034 0.6864669 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2571698092 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002255 0.000034 0.001925 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591043 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000893 -0.000085960 0.000041833 2 1 0.000011013 0.000011912 -0.000003084 3 6 -0.000030949 0.000024092 -0.000046853 4 1 -0.000004573 0.000012664 0.000008232 5 6 0.000021640 0.000063490 0.000114535 6 1 -0.000019303 0.000013803 -0.000034195 7 6 0.000030614 -0.000040415 -0.000027407 8 6 -0.000034379 -0.000001786 0.000039175 9 6 0.000081237 0.000016709 -0.000095149 10 1 -0.000033696 0.000002817 0.000006507 11 1 0.000001915 0.000005207 0.000012312 12 1 -0.000009431 -0.000024821 -0.000005671 13 1 0.000003011 0.000000201 0.000002566 14 1 -0.000017119 0.000004907 0.000018217 15 8 0.000024551 0.000012290 -0.000001703 16 6 -0.000076538 0.000030296 -0.000075485 17 6 -0.000007240 -0.000017964 0.000006951 18 1 0.000000012 -0.000024614 0.000004867 19 1 0.000006713 0.000017417 0.000025259 20 6 0.000050367 -0.000051481 0.000016014 21 8 -0.000011401 0.000002578 -0.000009285 22 6 0.000013726 0.000025336 -0.000002123 23 8 -0.000001064 0.000003323 0.000004486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114535 RMS 0.000033899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075296 RMS 0.000013865 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 17 24 27 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07320 0.00040 0.00380 0.00968 0.01172 Eigenvalues --- 0.01779 0.01913 0.02013 0.02288 0.02731 Eigenvalues --- 0.02782 0.03125 0.03580 0.03640 0.04281 Eigenvalues --- 0.04412 0.04551 0.04612 0.04627 0.05078 Eigenvalues --- 0.05174 0.05370 0.05791 0.06050 0.07271 Eigenvalues --- 0.07559 0.07996 0.08189 0.09252 0.09445 Eigenvalues --- 0.11506 0.12336 0.12529 0.13150 0.15062 Eigenvalues --- 0.16599 0.17815 0.21036 0.21760 0.23994 Eigenvalues --- 0.24162 0.24942 0.25044 0.26619 0.31541 Eigenvalues --- 0.32940 0.36925 0.37364 0.37641 0.37944 Eigenvalues --- 0.38143 0.38211 0.38346 0.38432 0.38468 Eigenvalues --- 0.40079 0.40184 0.42154 0.43789 0.47476 Eigenvalues --- 0.64100 1.03356 1.04641 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D11 1 0.59969 0.56107 0.13764 -0.12692 -0.12086 D71 R5 D73 D17 D9 1 0.12033 -0.11896 -0.11850 -0.11699 0.11678 RFO step: Lambda0=1.787929715D-08 Lambda=-1.03298320D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512902 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 0.00000 0.00000 0.00001 0.00001 2.02796 R2 2.64106 0.00004 0.00000 -0.00011 -0.00010 2.64096 R3 2.58893 -0.00001 0.00000 0.00014 0.00014 2.58907 R4 2.02797 0.00000 0.00000 -0.00002 -0.00002 2.02795 R5 2.58892 -0.00002 0.00000 0.00003 0.00003 2.58895 R6 2.02954 -0.00001 0.00000 0.00000 0.00000 2.02954 R7 2.87038 -0.00004 0.00000 -0.00052 -0.00052 2.86986 R8 4.27165 0.00004 0.00000 0.00015 0.00015 4.27180 R9 2.94568 0.00002 0.00000 0.00022 0.00022 2.94590 R10 2.03898 0.00000 0.00000 -0.00010 -0.00010 2.03888 R11 2.04993 0.00000 0.00000 -0.00003 -0.00003 2.04990 R12 2.86984 0.00008 0.00000 0.00082 0.00082 2.87066 R13 2.03899 0.00000 0.00000 0.00001 0.00001 2.03900 R14 2.04993 0.00000 0.00000 0.00002 0.00002 2.04994 R15 2.02951 0.00001 0.00000 0.00002 0.00002 2.02953 R16 4.27369 -0.00002 0.00000 -0.00210 -0.00210 4.27158 R17 2.63702 0.00002 0.00000 0.00016 0.00016 2.63718 R18 2.63719 0.00000 0.00000 -0.00005 -0.00005 2.63714 R19 2.59474 0.00001 0.00000 0.00013 0.00013 2.59487 R20 2.00934 0.00001 0.00000 0.00004 0.00004 2.00939 R21 2.79970 -0.00002 0.00000 -0.00032 -0.00032 2.79938 R22 2.00937 -0.00001 0.00000 -0.00001 -0.00001 2.00936 R23 2.79948 -0.00002 0.00000 0.00006 0.00006 2.79954 R24 2.25098 0.00000 0.00000 -0.00002 -0.00002 2.25096 R25 2.25097 0.00000 0.00000 0.00003 0.00003 2.25099 A1 2.08360 -0.00002 0.00000 -0.00016 -0.00015 2.08344 A2 2.09575 0.00002 0.00000 0.00018 0.00018 2.09593 A3 2.07685 0.00000 0.00000 -0.00011 -0.00012 2.07673 A4 2.08336 0.00002 0.00000 0.00042 0.00042 2.08379 A5 2.07689 -0.00001 0.00000 -0.00031 -0.00031 2.07658 A6 2.09584 -0.00001 0.00000 0.00011 0.00012 2.09596 A7 2.09557 -0.00001 0.00000 -0.00072 -0.00072 2.09485 A8 2.08729 0.00002 0.00000 0.00095 0.00095 2.08824 A9 1.64415 0.00000 0.00000 -0.00096 -0.00096 1.64318 A10 2.02414 0.00000 0.00000 0.00014 0.00014 2.02427 A11 1.71438 -0.00001 0.00000 -0.00084 -0.00084 1.71354 A12 1.72087 0.00001 0.00000 0.00093 0.00093 1.72180 A13 1.96514 0.00000 0.00000 -0.00035 -0.00035 1.96478 A14 1.94425 0.00001 0.00000 0.00077 0.00077 1.94502 A15 1.84983 -0.00001 0.00000 -0.00004 -0.00004 1.84979 A16 1.94916 -0.00001 0.00000 -0.00058 -0.00058 1.94857 A17 1.89389 0.00002 0.00000 0.00059 0.00059 1.89448 A18 1.85462 -0.00001 0.00000 -0.00035 -0.00035 1.85427 A19 1.96512 -0.00001 0.00000 -0.00015 -0.00015 1.96496 A20 1.94901 0.00000 0.00000 0.00017 0.00017 1.94918 A21 1.89399 0.00000 0.00000 0.00023 0.00023 1.89422 A22 1.94452 0.00000 0.00000 -0.00052 -0.00052 1.94401 A23 1.84965 0.00001 0.00000 0.00030 0.00031 1.84995 A24 1.85459 -0.00001 0.00000 0.00000 0.00000 1.85459 A25 2.08762 0.00000 0.00000 -0.00068 -0.00068 2.08694 A26 2.09518 0.00001 0.00000 0.00042 0.00042 2.09561 A27 1.64352 0.00001 0.00000 0.00128 0.00128 1.64480 A28 2.02447 -0.00001 0.00000 -0.00021 -0.00021 2.02426 A29 1.72100 -0.00001 0.00000 0.00009 0.00008 1.72109 A30 1.71421 -0.00001 0.00000 -0.00025 -0.00024 1.71397 A31 1.92324 0.00002 0.00000 0.00006 0.00006 1.92330 A32 1.87504 -0.00001 0.00000 -0.00130 -0.00131 1.87373 A33 1.57880 0.00002 0.00000 0.00256 0.00256 1.58137 A34 1.68211 -0.00003 0.00000 -0.00294 -0.00294 1.67917 A35 2.20927 0.00000 0.00000 0.00051 0.00051 2.20978 A36 1.88493 0.00002 0.00000 0.00036 0.00036 1.88529 A37 2.08972 -0.00001 0.00000 -0.00034 -0.00034 2.08938 A38 1.87414 0.00001 0.00000 0.00118 0.00116 1.87530 A39 1.57960 -0.00001 0.00000 -0.00247 -0.00247 1.57713 A40 1.68099 -0.00002 0.00000 0.00222 0.00222 1.68321 A41 2.20941 0.00001 0.00000 0.00051 0.00051 2.20992 A42 1.88517 0.00000 0.00000 -0.00031 -0.00031 1.88486 A43 2.08984 -0.00001 0.00000 -0.00047 -0.00047 2.08937 A44 1.86183 -0.00002 0.00000 -0.00025 -0.00025 1.86158 A45 2.13315 0.00001 0.00000 0.00006 0.00006 2.13321 A46 2.28803 0.00002 0.00000 0.00019 0.00019 2.28822 A47 1.86173 -0.00002 0.00000 0.00010 0.00010 1.86183 A48 2.13311 0.00001 0.00000 -0.00006 -0.00006 2.13304 A49 2.28818 0.00001 0.00000 -0.00004 -0.00003 2.28814 D1 -0.00002 0.00000 0.00000 0.00073 0.00073 0.00071 D2 2.89393 0.00000 0.00000 0.00177 0.00177 2.89571 D3 -2.89441 0.00000 0.00000 0.00111 0.00111 -2.89329 D4 -0.00045 0.00001 0.00000 0.00216 0.00216 0.00171 D5 0.06549 -0.00002 0.00000 -0.00139 -0.00139 0.06410 D6 2.78141 -0.00001 0.00000 -0.00038 -0.00038 2.78103 D7 -1.71518 0.00001 0.00000 0.00032 0.00032 -1.71486 D8 2.95811 -0.00003 0.00000 -0.00183 -0.00183 2.95629 D9 -0.60915 -0.00002 0.00000 -0.00081 -0.00081 -0.60997 D10 1.17745 -0.00001 0.00000 -0.00011 -0.00012 1.17733 D11 0.60942 -0.00001 0.00000 0.00053 0.00053 0.60995 D12 -2.95703 0.00000 0.00000 -0.00077 -0.00077 -2.95780 D13 -1.17703 -0.00001 0.00000 -0.00020 -0.00020 -1.17723 D14 -2.78162 0.00000 0.00000 0.00163 0.00163 -2.77999 D15 -0.06488 0.00001 0.00000 0.00032 0.00032 -0.06456 D16 1.71512 0.00000 0.00000 0.00090 0.00090 1.71602 D17 0.57368 0.00001 0.00000 -0.00384 -0.00384 0.56984 D18 2.77899 0.00000 0.00000 -0.00428 -0.00429 2.77470 D19 -1.49431 -0.00001 0.00000 -0.00434 -0.00434 -1.49865 D20 -2.97673 0.00001 0.00000 -0.00308 -0.00308 -2.97981 D21 -0.77142 0.00001 0.00000 -0.00353 -0.00353 -0.77495 D22 1.23847 0.00000 0.00000 -0.00358 -0.00358 1.23489 D23 -1.16907 0.00000 0.00000 -0.00351 -0.00351 -1.17258 D24 1.03623 -0.00001 0.00000 -0.00395 -0.00395 1.03228 D25 3.04612 -0.00002 0.00000 -0.00401 -0.00400 3.04212 D26 -1.00807 -0.00001 0.00000 -0.00737 -0.00737 -1.01544 D27 1.24067 -0.00001 0.00000 -0.00611 -0.00611 1.23456 D28 -2.94818 -0.00002 0.00000 -0.00633 -0.00633 -2.95451 D29 -3.12363 0.00000 0.00000 -0.00628 -0.00628 -3.12991 D30 -0.87489 0.00001 0.00000 -0.00502 -0.00502 -0.87991 D31 1.21945 0.00000 0.00000 -0.00524 -0.00524 1.21420 D32 1.10013 0.00001 0.00000 -0.00644 -0.00644 1.09368 D33 -2.93432 0.00002 0.00000 -0.00518 -0.00518 -2.93950 D34 -0.83998 0.00001 0.00000 -0.00540 -0.00540 -0.84539 D35 -0.00101 0.00000 0.00000 0.00628 0.00627 0.00526 D36 2.20189 0.00000 0.00000 0.00560 0.00560 2.20748 D37 -2.04281 -0.00001 0.00000 0.00584 0.00584 -2.03697 D38 -2.20368 0.00000 0.00000 0.00599 0.00599 -2.19769 D39 -0.00078 0.00000 0.00000 0.00531 0.00531 0.00454 D40 2.03771 -0.00001 0.00000 0.00556 0.00556 2.04327 D41 2.04096 0.00000 0.00000 0.00639 0.00639 2.04736 D42 -2.03932 0.00000 0.00000 0.00572 0.00571 -2.03361 D43 -0.00083 -0.00001 0.00000 0.00596 0.00596 0.00512 D44 -0.57232 0.00000 0.00000 -0.00510 -0.00510 -0.57743 D45 2.97747 -0.00001 0.00000 -0.00400 -0.00401 2.97346 D46 1.16985 0.00001 0.00000 -0.00371 -0.00372 1.16614 D47 -2.77763 0.00000 0.00000 -0.00480 -0.00480 -2.78243 D48 0.77216 -0.00001 0.00000 -0.00370 -0.00370 0.76846 D49 -1.03546 0.00001 0.00000 -0.00341 -0.00341 -1.03887 D50 1.49566 0.00001 0.00000 -0.00472 -0.00471 1.49094 D51 -1.23774 -0.00001 0.00000 -0.00362 -0.00362 -1.24135 D52 -3.04535 0.00001 0.00000 -0.00332 -0.00333 -3.04868 D53 1.01088 -0.00001 0.00000 -0.00700 -0.00700 1.00387 D54 -1.23810 -0.00001 0.00000 -0.00685 -0.00685 -1.24495 D55 2.95061 0.00000 0.00000 -0.00621 -0.00621 2.94440 D56 -1.09755 0.00000 0.00000 -0.00660 -0.00660 -1.10415 D57 2.93666 -0.00001 0.00000 -0.00645 -0.00645 2.93021 D58 0.84218 0.00000 0.00000 -0.00581 -0.00581 0.83638 D59 3.12588 0.00001 0.00000 -0.00634 -0.00634 3.11954 D60 0.87690 0.00000 0.00000 -0.00619 -0.00619 0.87071 D61 -1.21758 0.00001 0.00000 -0.00555 -0.00555 -1.22313 D62 0.11699 0.00000 0.00000 0.00072 0.00072 0.11771 D63 -3.04269 0.00000 0.00000 0.00084 0.00084 -3.04185 D64 -0.11703 0.00000 0.00000 0.00020 0.00021 -0.11683 D65 3.04241 0.00000 0.00000 0.00013 0.00014 3.04255 D66 -0.00160 0.00002 0.00000 0.00812 0.00812 0.00652 D67 1.81554 0.00002 0.00000 0.00604 0.00604 1.82158 D68 -1.79723 0.00003 0.00000 0.00527 0.00527 -1.79196 D69 -1.81835 0.00000 0.00000 0.00551 0.00551 -1.81284 D70 -0.00121 0.00000 0.00000 0.00344 0.00344 0.00222 D71 2.66920 0.00001 0.00000 0.00267 0.00267 2.67187 D72 1.79556 -0.00002 0.00000 0.00443 0.00443 1.79999 D73 -2.67049 -0.00002 0.00000 0.00235 0.00235 -2.66813 D74 -0.00007 -0.00001 0.00000 0.00158 0.00158 0.00151 D75 1.86161 -0.00002 0.00000 -0.00391 -0.00392 1.85768 D76 -1.25968 -0.00002 0.00000 -0.00405 -0.00405 -1.26374 D77 -0.07024 0.00001 0.00000 -0.00145 -0.00145 -0.07169 D78 3.09166 0.00001 0.00000 -0.00159 -0.00158 3.09007 D79 -2.77760 -0.00001 0.00000 -0.00270 -0.00270 -2.78030 D80 0.38430 -0.00001 0.00000 -0.00283 -0.00283 0.38147 D81 -1.86015 0.00000 0.00000 -0.00321 -0.00320 -1.86334 D82 1.26140 -0.00001 0.00000 -0.00313 -0.00312 1.25828 D83 0.07036 0.00000 0.00000 -0.00115 -0.00115 0.06921 D84 -3.09128 0.00000 0.00000 -0.00107 -0.00107 -3.09235 D85 2.77876 0.00002 0.00000 -0.00155 -0.00155 2.77722 D86 -0.38287 0.00001 0.00000 -0.00147 -0.00147 -0.38434 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.021023 0.001800 NO RMS Displacement 0.005129 0.001200 NO Predicted change in Energy=-5.080872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168597 -0.748373 -0.687923 2 1 0 2.760317 -1.271854 -1.414209 3 6 0 2.134986 0.648593 -0.709343 4 1 0 2.700744 1.177717 -1.452031 5 6 0 1.234620 -1.423732 0.052812 6 1 0 1.134203 -2.488042 -0.050164 7 6 0 0.744765 -0.832941 1.363291 8 6 0 0.711883 0.725469 1.341920 9 6 0 1.170287 1.300486 0.012691 10 1 0 1.018903 2.355319 -0.120892 11 1 0 -0.209145 -1.247221 1.650544 12 1 0 1.454344 -1.152737 2.118889 13 1 0 -0.257366 1.107590 1.622562 14 1 0 1.410830 1.095269 2.084535 15 8 0 -2.143417 -0.150246 0.210707 16 6 0 -0.495620 -0.808427 -1.265411 17 6 0 -0.531852 0.564170 -1.279625 18 1 0 -0.142740 -1.441571 -2.043394 19 1 0 -0.214223 1.198864 -2.071392 20 6 0 -1.565469 -1.285695 -0.358718 21 8 0 -1.925178 -2.387410 -0.083599 22 6 0 -1.624718 1.002476 -0.380602 23 8 0 -2.040754 2.089154 -0.125765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073152 0.000000 3 C 1.397535 2.139157 0.000000 4 H 2.139360 2.450587 1.073144 0.000000 5 C 1.370077 2.122020 2.384549 3.343891 0.000000 6 H 2.122064 2.446218 3.357762 4.225763 1.073985 7 C 2.498385 3.459711 2.902321 3.974246 1.518666 8 C 2.900774 3.972610 2.497761 3.459227 2.560101 9 C 2.384388 3.343825 1.370015 2.121975 2.725273 10 H 3.358009 4.226296 2.122458 2.446889 3.789187 11 H 3.372082 4.267437 3.828593 4.896299 2.160639 12 H 2.924356 3.768625 3.421544 4.442521 2.095326 13 H 3.829913 4.897973 3.372211 4.267136 3.331325 14 H 3.414638 4.434591 2.920561 3.765365 3.241036 15 O 4.445083 5.286300 4.448524 5.290943 3.613562 16 C 2.726748 3.292117 3.058137 3.767802 2.260541 17 C 3.060280 3.771933 2.728438 3.294820 2.974487 18 H 2.767690 2.975302 3.366973 3.910981 2.508291 19 H 3.373952 3.922273 2.770696 2.980115 3.672792 20 C 3.786865 4.452716 4.190200 5.046217 2.833534 21 O 4.450915 4.996884 5.108209 5.998490 3.306298 22 C 4.189172 5.046727 3.790604 4.459629 3.774937 23 O 5.107468 6.000562 4.455624 5.007145 4.806281 6 7 8 9 10 6 H 0.000000 7 C 2.211080 0.000000 8 C 3.527451 1.558903 0.000000 9 C 3.789221 2.560605 1.519088 0.000000 10 H 4.845250 3.527456 2.211445 1.073981 0.000000 11 H 2.497324 1.078929 2.198874 3.328093 4.198140 12 H 2.567162 1.084758 2.163929 3.245776 4.184816 13 H 4.202742 2.199351 1.078990 2.160344 2.495060 14 H 4.180142 2.163753 1.084784 2.095833 2.570067 15 O 4.034369 3.183727 3.193628 3.622770 4.048219 16 C 2.637093 2.906756 3.257158 2.975954 3.689578 17 C 3.688267 3.250642 2.906096 2.260424 2.637369 18 H 2.588176 3.572618 4.109354 3.670204 4.411553 19 H 4.415529 4.104258 3.568259 2.504115 2.581169 20 C 2.971376 2.916759 3.481851 3.782940 4.471300 21 O 3.061217 3.411519 4.321598 4.815781 5.582336 22 C 4.461452 3.467617 2.916080 2.838229 2.981001 23 O 5.571068 4.302911 3.404519 3.309373 3.071216 11 12 13 14 15 11 H 0.000000 12 H 1.730743 0.000000 13 H 2.355470 2.878431 0.000000 14 H 2.880959 2.248690 1.731025 0.000000 15 O 2.649130 4.194047 2.670706 4.206568 0.000000 16 C 2.962668 3.921020 3.473942 4.298924 2.308108 17 C 3.459937 4.294490 2.965356 3.920925 2.308380 18 H 3.699643 4.467516 4.466608 5.088117 3.278902 19 H 4.453780 5.086511 3.695333 4.463548 3.278698 20 C 2.424506 3.908387 3.371115 4.527343 1.395534 21 O 2.692963 4.218594 4.231737 5.287609 2.266969 22 C 3.345226 4.513648 2.427626 3.911530 1.395515 23 O 4.200174 5.269160 2.683392 4.217424 2.266863 16 17 18 19 20 16 C 0.000000 17 C 1.373148 0.000000 18 H 1.063321 2.181226 0.000000 19 H 2.181285 1.063306 2.641551 0.000000 20 C 1.481369 2.310505 2.210563 3.306380 0.000000 21 O 2.435879 3.476156 2.812916 4.442977 1.191158 22 C 2.310220 1.481455 3.306735 2.210618 2.289042 23 O 3.475947 2.435930 4.443622 2.813235 3.416105 21 22 23 21 O 0.000000 22 C 3.416111 0.000000 23 O 4.478255 1.191175 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.293785 -0.712502 -0.649972 2 1 0 2.845840 -1.246885 -1.399189 3 6 0 2.301527 0.684981 -0.659182 4 1 0 2.858773 1.203613 -1.415580 5 6 0 1.364216 -1.366308 0.115241 6 1 0 1.228579 -2.426193 0.007112 7 6 0 0.934732 -0.772893 1.445560 8 6 0 0.948059 0.785933 1.437659 9 6 0 1.380579 1.358866 0.098890 10 1 0 1.256769 2.418892 -0.021325 11 1 0 -0.021478 -1.161108 1.760265 12 1 0 1.658296 -1.120419 2.175204 13 1 0 0.000263 1.194250 1.752587 14 1 0 1.681323 1.128102 2.160156 15 8 0 -1.967174 0.005819 0.392624 16 6 0 -0.388221 -0.687982 -1.141295 17 6 0 -0.383598 0.685157 -1.143412 18 1 0 -0.079733 -1.324397 -1.935313 19 1 0 -0.072643 1.317140 -1.939982 20 6 0 -1.442237 -1.141225 -0.204239 21 8 0 -1.825884 -2.234141 0.073621 22 6 0 -1.433322 1.147800 -0.205995 23 8 0 -1.808083 2.244078 0.070821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022561 0.9009260 0.6866300 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2970280603 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002098 0.000028 0.002362 Ang= 0.36 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603590302 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040926 0.000112996 -0.000022771 2 1 -0.000033237 -0.000024481 0.000001254 3 6 0.000051905 0.000017276 0.000063756 4 1 -0.000006166 -0.000020103 -0.000020284 5 6 -0.000010140 -0.000202123 -0.000178648 6 1 -0.000016711 -0.000015339 0.000038613 7 6 -0.000036366 0.000116467 0.000017797 8 6 0.000037927 0.000007113 -0.000086989 9 6 -0.000090402 -0.000036215 0.000184255 10 1 0.000015366 -0.000006371 -0.000000565 11 1 -0.000004040 -0.000029943 -0.000019058 12 1 0.000025925 0.000054637 0.000008051 13 1 -0.000023253 -0.000000055 -0.000005873 14 1 0.000011375 0.000005515 -0.000024108 15 8 -0.000007995 -0.000016623 0.000020351 16 6 0.000035981 -0.000057342 0.000104370 17 6 0.000043021 0.000092657 -0.000039050 18 1 0.000023482 0.000026928 -0.000003477 19 1 -0.000013923 -0.000045114 -0.000048318 20 6 -0.000040214 0.000037619 -0.000007830 21 8 0.000005591 -0.000004635 0.000004245 22 6 -0.000019961 -0.000017168 0.000007724 23 8 0.000010908 0.000004304 0.000006557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202123 RMS 0.000055414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143031 RMS 0.000022706 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 17 24 27 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07331 0.00076 0.00367 0.00952 0.01162 Eigenvalues --- 0.01781 0.01944 0.02001 0.02288 0.02733 Eigenvalues --- 0.02757 0.03134 0.03593 0.03639 0.04280 Eigenvalues --- 0.04402 0.04559 0.04606 0.04625 0.05069 Eigenvalues --- 0.05187 0.05368 0.05784 0.06036 0.07259 Eigenvalues --- 0.07562 0.07996 0.08189 0.09250 0.09448 Eigenvalues --- 0.11507 0.12344 0.12530 0.13148 0.15096 Eigenvalues --- 0.16599 0.17811 0.21040 0.21763 0.24000 Eigenvalues --- 0.24164 0.24946 0.25060 0.26624 0.31638 Eigenvalues --- 0.32962 0.36924 0.37364 0.37640 0.37944 Eigenvalues --- 0.38143 0.38211 0.38346 0.38433 0.38469 Eigenvalues --- 0.40077 0.40185 0.42181 0.43868 0.47648 Eigenvalues --- 0.64110 1.03356 1.04641 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D11 1 0.60260 0.55915 0.13748 -0.12626 -0.11998 D73 R5 D71 D9 D17 1 -0.11972 -0.11859 0.11854 0.11707 -0.11592 RFO step: Lambda0=2.833407223D-08 Lambda=-1.92504895D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00444771 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 -0.00001 0.00000 -0.00001 -0.00001 2.02796 R2 2.64096 0.00000 0.00000 0.00009 0.00009 2.64105 R3 2.58907 0.00003 0.00000 -0.00011 -0.00011 2.58896 R4 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R5 2.58895 0.00004 0.00000 0.00006 0.00006 2.58902 R6 2.02954 0.00001 0.00000 -0.00001 -0.00001 2.02953 R7 2.86986 0.00007 0.00000 0.00025 0.00025 2.87011 R8 4.27180 -0.00006 0.00000 0.00054 0.00054 4.27234 R9 2.94590 -0.00003 0.00000 -0.00013 -0.00013 2.94577 R10 2.03888 0.00001 0.00000 0.00010 0.00010 2.03898 R11 2.04990 0.00001 0.00000 0.00003 0.00003 2.04993 R12 2.87066 -0.00014 0.00000 -0.00043 -0.00043 2.87023 R13 2.03900 0.00002 0.00000 -0.00003 -0.00003 2.03897 R14 2.04994 -0.00001 0.00000 -0.00002 -0.00002 2.04992 R15 2.02953 -0.00001 0.00000 0.00000 0.00000 2.02953 R16 4.27158 0.00001 0.00000 0.00044 0.00044 4.27203 R17 2.63718 0.00000 0.00000 -0.00003 -0.00003 2.63715 R18 2.63714 0.00001 0.00000 -0.00001 -0.00001 2.63713 R19 2.59487 0.00003 0.00000 -0.00006 -0.00006 2.59481 R20 2.00939 -0.00001 0.00000 -0.00002 -0.00002 2.00936 R21 2.79938 0.00002 0.00000 0.00015 0.00015 2.79953 R22 2.00936 0.00000 0.00000 0.00001 0.00001 2.00937 R23 2.79954 0.00002 0.00000 -0.00003 -0.00003 2.79952 R24 2.25096 0.00000 0.00000 0.00002 0.00002 2.25098 R25 2.25099 0.00000 0.00000 -0.00002 -0.00002 2.25097 A1 2.08344 0.00004 0.00000 0.00006 0.00006 2.08350 A2 2.09593 -0.00004 0.00000 -0.00008 -0.00007 2.09585 A3 2.07673 0.00000 0.00000 0.00007 0.00007 2.07680 A4 2.08379 -0.00003 0.00000 -0.00025 -0.00025 2.08354 A5 2.07658 0.00002 0.00000 0.00019 0.00019 2.07677 A6 2.09596 0.00001 0.00000 -0.00012 -0.00012 2.09584 A7 2.09485 0.00004 0.00000 0.00051 0.00051 2.09536 A8 2.08824 -0.00006 0.00000 -0.00074 -0.00074 2.08750 A9 1.64318 0.00003 0.00000 0.00074 0.00073 1.64392 A10 2.02427 0.00002 0.00000 0.00003 0.00003 2.02431 A11 1.71354 0.00002 0.00000 0.00041 0.00042 1.71396 A12 1.72180 -0.00005 0.00000 -0.00067 -0.00067 1.72112 A13 1.96478 0.00004 0.00000 0.00022 0.00022 1.96500 A14 1.94502 -0.00004 0.00000 -0.00056 -0.00056 1.94446 A15 1.84979 0.00001 0.00000 -0.00003 -0.00002 1.84977 A16 1.94857 0.00001 0.00000 0.00047 0.00047 1.94904 A17 1.89448 -0.00004 0.00000 -0.00037 -0.00036 1.89412 A18 1.85427 0.00002 0.00000 0.00023 0.00023 1.85450 A19 1.96496 0.00001 0.00000 0.00011 0.00011 1.96507 A20 1.94918 0.00000 0.00000 -0.00016 -0.00016 1.94902 A21 1.89422 0.00000 0.00000 -0.00016 -0.00016 1.89406 A22 1.94401 0.00000 0.00000 0.00042 0.00042 1.94443 A23 1.84995 -0.00002 0.00000 -0.00016 -0.00016 1.84979 A24 1.85459 0.00001 0.00000 -0.00009 -0.00009 1.85451 A25 2.08694 0.00001 0.00000 0.00050 0.00050 2.08744 A26 2.09561 -0.00001 0.00000 -0.00017 -0.00017 2.09544 A27 1.64480 0.00000 0.00000 -0.00089 -0.00089 1.64390 A28 2.02426 0.00000 0.00000 0.00001 0.00001 2.02426 A29 1.72109 -0.00001 0.00000 0.00014 0.00014 1.72122 A30 1.71397 0.00001 0.00000 -0.00004 -0.00004 1.71393 A31 1.92330 -0.00001 0.00000 -0.00002 -0.00002 1.92329 A32 1.87373 0.00002 0.00000 0.00087 0.00086 1.87459 A33 1.58137 -0.00002 0.00000 -0.00216 -0.00215 1.57921 A34 1.67917 0.00002 0.00000 0.00212 0.00213 1.68130 A35 2.20978 -0.00001 0.00000 -0.00022 -0.00022 2.20957 A36 1.88529 -0.00001 0.00000 -0.00025 -0.00025 1.88504 A37 2.08938 0.00002 0.00000 0.00027 0.00027 2.08966 A38 1.87530 -0.00001 0.00000 -0.00074 -0.00075 1.87456 A39 1.57713 0.00003 0.00000 0.00215 0.00216 1.57929 A40 1.68321 -0.00002 0.00000 -0.00200 -0.00200 1.68121 A41 2.20992 -0.00002 0.00000 -0.00037 -0.00037 2.20955 A42 1.88486 -0.00001 0.00000 0.00024 0.00024 1.88510 A43 2.08937 0.00002 0.00000 0.00026 0.00026 2.08963 A44 1.86158 0.00002 0.00000 0.00016 0.00016 1.86174 A45 2.13321 -0.00001 0.00000 -0.00009 -0.00009 2.13312 A46 2.28822 -0.00001 0.00000 -0.00007 -0.00007 2.28815 A47 1.86183 0.00001 0.00000 -0.00012 -0.00012 1.86171 A48 2.13304 0.00000 0.00000 0.00011 0.00011 2.13315 A49 2.28814 -0.00001 0.00000 0.00002 0.00002 2.28816 D1 0.00071 0.00001 0.00000 -0.00077 -0.00077 -0.00006 D2 2.89571 -0.00001 0.00000 -0.00159 -0.00159 2.89411 D3 -2.89329 0.00001 0.00000 -0.00100 -0.00100 -2.89429 D4 0.00171 0.00000 0.00000 -0.00182 -0.00182 -0.00012 D5 0.06410 0.00003 0.00000 0.00066 0.00066 0.06475 D6 2.78103 0.00003 0.00000 0.00012 0.00012 2.78115 D7 -1.71486 -0.00002 0.00000 -0.00037 -0.00037 -1.71523 D8 2.95629 0.00003 0.00000 0.00091 0.00091 2.95719 D9 -0.60997 0.00004 0.00000 0.00037 0.00037 -0.60959 D10 1.17733 -0.00001 0.00000 -0.00012 -0.00012 1.17721 D11 0.60995 0.00001 0.00000 -0.00031 -0.00031 0.60964 D12 -2.95780 0.00002 0.00000 0.00058 0.00058 -2.95722 D13 -1.17723 0.00002 0.00000 -0.00004 -0.00004 -1.17726 D14 -2.77999 -0.00001 0.00000 -0.00116 -0.00116 -2.78115 D15 -0.06456 -0.00001 0.00000 -0.00026 -0.00026 -0.06482 D16 1.71602 0.00000 0.00000 -0.00088 -0.00088 1.71514 D17 0.56984 -0.00001 0.00000 0.00357 0.00357 0.57341 D18 2.77470 0.00000 0.00000 0.00393 0.00393 2.77863 D19 -1.49865 0.00002 0.00000 0.00391 0.00391 -1.49474 D20 -2.97981 0.00000 0.00000 0.00318 0.00318 -2.97663 D21 -0.77495 0.00002 0.00000 0.00354 0.00354 -0.77141 D22 1.23489 0.00003 0.00000 0.00352 0.00352 1.23841 D23 -1.17258 0.00000 0.00000 0.00330 0.00330 -1.16928 D24 1.03228 0.00002 0.00000 0.00366 0.00366 1.03594 D25 3.04212 0.00003 0.00000 0.00364 0.00364 3.04576 D26 -1.01544 0.00004 0.00000 0.00619 0.00619 -1.00925 D27 1.23456 0.00003 0.00000 0.00530 0.00530 1.23986 D28 -2.95451 0.00004 0.00000 0.00545 0.00545 -2.94906 D29 -3.12991 -0.00001 0.00000 0.00544 0.00544 -3.12447 D30 -0.87991 -0.00002 0.00000 0.00455 0.00455 -0.87536 D31 1.21420 -0.00001 0.00000 0.00470 0.00470 1.21890 D32 1.09368 -0.00002 0.00000 0.00547 0.00547 1.09916 D33 -2.93950 -0.00004 0.00000 0.00458 0.00458 -2.93492 D34 -0.84539 -0.00002 0.00000 0.00473 0.00473 -0.84066 D35 0.00526 -0.00001 0.00000 -0.00541 -0.00541 -0.00014 D36 2.20748 -0.00001 0.00000 -0.00488 -0.00488 2.20260 D37 -2.03697 0.00000 0.00000 -0.00517 -0.00517 -2.04214 D38 -2.19769 0.00000 0.00000 -0.00521 -0.00521 -2.20289 D39 0.00454 0.00000 0.00000 -0.00468 -0.00468 -0.00015 D40 2.04327 0.00002 0.00000 -0.00498 -0.00498 2.03829 D41 2.04736 0.00000 0.00000 -0.00554 -0.00554 2.04182 D42 -2.03361 0.00000 0.00000 -0.00501 -0.00501 -2.03862 D43 0.00512 0.00001 0.00000 -0.00531 -0.00531 -0.00018 D44 -0.57743 0.00001 0.00000 0.00422 0.00421 -0.57321 D45 2.97346 0.00001 0.00000 0.00341 0.00340 2.97687 D46 1.16614 0.00001 0.00000 0.00337 0.00337 1.16951 D47 -2.78243 0.00000 0.00000 0.00400 0.00401 -2.77842 D48 0.76846 0.00001 0.00000 0.00319 0.00319 0.77165 D49 -1.03887 0.00000 0.00000 0.00316 0.00316 -1.03571 D50 1.49094 0.00000 0.00000 0.00398 0.00398 1.49493 D51 -1.24135 0.00001 0.00000 0.00317 0.00317 -1.23818 D52 -3.04868 0.00000 0.00000 0.00314 0.00314 -3.04554 D53 1.00387 0.00002 0.00000 0.00596 0.00596 1.00983 D54 -1.24495 0.00002 0.00000 0.00568 0.00568 -1.23928 D55 2.94440 0.00000 0.00000 0.00527 0.00527 2.94967 D56 -1.10415 0.00001 0.00000 0.00562 0.00562 -1.09853 D57 2.93021 0.00001 0.00000 0.00534 0.00534 2.93555 D58 0.83638 -0.00001 0.00000 0.00493 0.00493 0.84131 D59 3.11954 0.00000 0.00000 0.00559 0.00559 3.12513 D60 0.87071 0.00001 0.00000 0.00531 0.00530 0.87601 D61 -1.22313 -0.00001 0.00000 0.00490 0.00490 -1.21822 D62 0.11771 0.00001 0.00000 -0.00058 -0.00058 0.11713 D63 -3.04185 0.00000 0.00000 -0.00061 -0.00061 -3.04246 D64 -0.11683 0.00000 0.00000 -0.00045 -0.00044 -0.11727 D65 3.04255 0.00000 0.00000 -0.00031 -0.00031 3.04224 D66 0.00652 -0.00004 0.00000 -0.00685 -0.00685 -0.00033 D67 1.82158 -0.00001 0.00000 -0.00476 -0.00476 1.81682 D68 -1.79196 -0.00001 0.00000 -0.00439 -0.00439 -1.79635 D69 -1.81284 -0.00002 0.00000 -0.00457 -0.00457 -1.81741 D70 0.00222 0.00001 0.00000 -0.00248 -0.00248 -0.00026 D71 2.67187 0.00001 0.00000 -0.00211 -0.00211 2.66976 D72 1.79999 -0.00002 0.00000 -0.00421 -0.00421 1.79578 D73 -2.66813 0.00001 0.00000 -0.00212 -0.00213 -2.67026 D74 0.00151 0.00001 0.00000 -0.00175 -0.00175 -0.00024 D75 1.85768 0.00001 0.00000 0.00319 0.00318 1.86087 D76 -1.26374 0.00002 0.00000 0.00322 0.00322 -1.26052 D77 -0.07169 -0.00001 0.00000 0.00148 0.00149 -0.07021 D78 3.09007 -0.00001 0.00000 0.00152 0.00152 3.09159 D79 -2.78030 0.00000 0.00000 0.00196 0.00196 -2.77834 D80 0.38147 0.00001 0.00000 0.00199 0.00199 0.38346 D81 -1.86334 0.00001 0.00000 0.00292 0.00293 -1.86041 D82 1.25828 0.00001 0.00000 0.00277 0.00278 1.26106 D83 0.06921 -0.00001 0.00000 0.00140 0.00140 0.07061 D84 -3.09235 -0.00001 0.00000 0.00125 0.00125 -3.09110 D85 2.77722 -0.00002 0.00000 0.00154 0.00154 2.77876 D86 -0.38434 -0.00002 0.00000 0.00139 0.00139 -0.38295 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.017813 0.001800 NO RMS Displacement 0.004448 0.001200 NO Predicted change in Energy=-9.483950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169264 -0.747109 -0.689277 2 1 0 2.760866 -1.268604 -1.417083 3 6 0 2.134366 0.649914 -0.707790 4 1 0 2.699711 1.180876 -1.449487 5 6 0 1.236736 -1.424891 0.050958 6 1 0 1.137407 -2.489185 -0.053167 7 6 0 0.747928 -0.836146 1.362900 8 6 0 0.708821 0.722058 1.342178 9 6 0 1.168551 1.299629 0.014777 10 1 0 1.016219 2.354508 -0.117345 11 1 0 -0.203498 -1.254790 1.652246 12 1 0 1.460905 -1.153020 2.116551 13 1 0 -0.262643 1.099971 1.620790 14 1 0 1.404382 1.094152 2.086808 15 8 0 -2.143809 -0.143200 0.210548 16 6 0 -0.496739 -0.809038 -1.263244 17 6 0 -0.530819 0.563531 -1.281712 18 1 0 -0.145654 -1.444974 -2.039743 19 1 0 -0.210993 1.194988 -2.075189 20 6 0 -1.566835 -1.281467 -0.354182 21 8 0 -1.927343 -2.381707 -0.074212 22 6 0 -1.623839 1.006624 -0.385253 23 8 0 -2.038987 2.094739 -0.135192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073149 0.000000 3 C 1.397581 2.139231 0.000000 4 H 2.139256 2.450458 1.073150 0.000000 5 C 1.370017 2.121919 2.384586 3.343897 0.000000 6 H 2.122309 2.446570 3.358035 4.226092 1.073979 7 C 2.497910 3.459370 2.901437 3.973330 1.518797 8 C 2.901406 3.973304 2.497950 3.459415 2.560338 9 C 2.384587 3.343877 1.370048 2.121938 2.725613 10 H 3.358071 4.226115 2.122385 2.446662 3.789565 11 H 3.372013 4.267132 3.829265 4.897125 2.160400 12 H 2.922193 3.766938 3.417751 4.438281 2.095433 13 H 3.829137 4.896981 3.372015 4.267164 3.329780 14 H 3.417885 4.438459 2.922328 3.767065 3.243203 15 O 4.447133 5.288814 4.446927 5.288533 3.618879 16 C 2.727792 3.293456 3.059376 3.769846 2.260827 17 C 3.059282 3.769646 2.727648 3.293264 2.975581 18 H 2.769408 2.977695 3.370630 3.916579 2.506479 19 H 3.370180 3.915908 2.769042 2.977230 3.671537 20 C 3.788966 4.456334 4.189768 5.046408 2.836321 21 O 4.453360 5.002160 5.107801 5.999417 3.307954 22 C 4.189946 5.046481 3.788849 4.456012 3.779608 23 O 5.108081 5.999493 4.453343 5.001778 4.811737 6 7 8 9 10 6 H 0.000000 7 C 2.211216 0.000000 8 C 3.527429 1.558832 0.000000 9 C 3.789551 2.560448 1.518859 0.000000 10 H 4.845633 3.527517 2.211243 1.073979 0.000000 11 H 2.496035 1.078979 2.199181 3.329997 4.200737 12 H 2.568591 1.084774 2.163609 3.243210 4.182199 13 H 4.200513 2.199161 1.078974 2.160430 2.496090 14 H 4.182233 2.163568 1.084773 2.095507 2.568552 15 O 4.042223 3.189081 3.188536 3.618261 4.041267 16 C 2.637729 2.906297 3.253591 2.975400 3.689193 17 C 3.689360 3.253961 2.906310 2.260660 2.637551 18 H 2.585171 3.570314 4.106525 3.671653 4.413799 19 H 4.413603 4.106761 3.570451 2.506401 2.585282 20 C 2.976930 2.916300 3.474242 3.778957 4.466382 21 O 3.066706 3.407511 4.311483 4.810895 5.576572 22 C 4.467152 3.475215 2.916556 2.836074 2.976319 23 O 5.577506 4.312918 3.408420 3.308019 3.066282 11 12 13 14 15 11 H 0.000000 12 H 1.730946 0.000000 13 H 2.355714 2.879647 0.000000 14 H 2.879523 2.248080 1.730948 0.000000 15 O 2.660626 4.200779 2.659519 4.200126 0.000000 16 C 2.963911 3.920932 3.466521 4.296422 2.308299 17 C 3.467209 4.296708 2.963816 3.920904 2.308256 18 H 3.697337 4.465540 4.459813 5.087062 3.278879 19 H 4.460408 5.087147 3.697560 4.465627 3.278890 20 C 2.425933 3.910016 3.357480 4.519970 1.395518 21 O 2.687423 4.217741 4.215014 5.277500 2.266905 22 C 3.358982 4.520921 2.426061 3.910098 1.395508 23 O 4.217025 5.278971 2.688575 4.218442 2.266914 16 17 18 19 20 16 C 0.000000 17 C 1.373116 0.000000 18 H 1.063309 2.181068 0.000000 19 H 2.181061 1.063312 2.641009 0.000000 20 C 1.481448 2.310337 2.210793 3.306509 0.000000 21 O 2.435922 3.476027 2.813396 4.443255 1.191167 22 C 2.310379 1.481440 3.306464 2.210769 2.289012 23 O 3.476054 2.435914 4.443152 2.813309 3.416087 21 22 23 21 O 0.000000 22 C 3.416087 0.000000 23 O 4.478254 1.191164 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298083 -0.697638 -0.654858 2 1 0 2.852741 -1.223471 -1.408186 3 6 0 2.297442 0.699943 -0.654241 4 1 0 2.851655 1.226986 -1.407052 5 6 0 1.373284 -1.362428 0.106554 6 1 0 1.244151 -2.422446 -0.007972 7 6 0 0.941832 -0.779877 1.441181 8 6 0 0.940933 0.778955 1.441801 9 6 0 1.371908 1.363184 0.107682 10 1 0 1.241742 2.423186 -0.005823 11 1 0 -0.009917 -1.179003 1.755930 12 1 0 1.670602 -1.124397 2.167084 13 1 0 -0.011326 1.176710 1.756727 14 1 0 1.669186 1.123682 2.168123 15 8 0 -1.967362 -0.000606 0.392580 16 6 0 -0.385746 -0.686383 -1.142491 17 6 0 -0.386177 0.686733 -1.142172 18 1 0 -0.075825 -1.320054 -1.938127 19 1 0 -0.076442 1.320955 -1.937445 20 6 0 -1.437438 -1.144839 -0.205235 21 8 0 -1.816053 -2.239642 0.072137 22 6 0 -1.438358 1.144173 -0.204981 23 8 0 -1.817979 2.238611 0.072445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022640 0.9008780 0.6865812 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2857773591 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001845 -0.000004 -0.002152 Ang= -0.32 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591241 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014826 0.000004334 -0.000001754 2 1 -0.000003179 -0.000002259 -0.000000285 3 6 -0.000006351 0.000016932 0.000011117 4 1 -0.000003648 -0.000001097 -0.000002423 5 6 -0.000005034 -0.000020059 -0.000008510 6 1 -0.000007919 -0.000000204 0.000001931 7 6 -0.000000272 0.000011226 -0.000000936 8 6 0.000000877 0.000004681 -0.000006450 9 6 0.000012674 -0.000013207 0.000014793 10 1 -0.000003257 -0.000000572 -0.000002171 11 1 -0.000000802 -0.000002517 -0.000004822 12 1 0.000001080 0.000005676 0.000003005 13 1 -0.000005188 -0.000001306 -0.000000347 14 1 0.000001010 0.000002284 -0.000002931 15 8 0.000000759 -0.000001292 0.000007842 16 6 -0.000010886 -0.000012102 0.000004422 17 6 0.000007162 0.000018202 -0.000009830 18 1 0.000007247 0.000002308 -0.000000067 19 1 -0.000004869 -0.000006325 -0.000005125 20 6 0.000002123 -0.000002184 -0.000001647 21 8 -0.000003094 -0.000000950 -0.000001944 22 6 0.000004414 -0.000003068 0.000002963 23 8 0.000002328 0.000001497 0.000003171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020059 RMS 0.000006840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013409 RMS 0.000003483 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 17 24 27 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07372 0.00100 0.00374 0.00917 0.01106 Eigenvalues --- 0.01769 0.01958 0.02006 0.02286 0.02733 Eigenvalues --- 0.02749 0.03135 0.03603 0.03669 0.04313 Eigenvalues --- 0.04393 0.04558 0.04600 0.04628 0.05070 Eigenvalues --- 0.05184 0.05378 0.05785 0.06013 0.07261 Eigenvalues --- 0.07557 0.07990 0.08188 0.09248 0.09453 Eigenvalues --- 0.11503 0.12378 0.12529 0.13151 0.15078 Eigenvalues --- 0.16636 0.17812 0.21050 0.21748 0.23995 Eigenvalues --- 0.24173 0.24947 0.25082 0.26632 0.31720 Eigenvalues --- 0.32982 0.36924 0.37367 0.37640 0.37944 Eigenvalues --- 0.38142 0.38209 0.38347 0.38434 0.38469 Eigenvalues --- 0.40072 0.40186 0.42206 0.43920 0.47803 Eigenvalues --- 0.64113 1.03356 1.04641 Eigenvectors required to have negative eigenvalues: R8 R16 D6 D14 D11 1 0.59998 0.56204 0.13677 -0.12622 -0.12120 D73 R5 D9 D71 D17 1 -0.12024 -0.11857 0.11663 0.11644 -0.11559 RFO step: Lambda0=2.439226598D-11 Lambda=-3.00541288D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036661 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R2 2.64105 0.00001 0.00000 0.00001 0.00001 2.64106 R3 2.58896 0.00001 0.00000 0.00005 0.00005 2.58901 R4 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R5 2.58902 -0.00001 0.00000 -0.00003 -0.00003 2.58899 R6 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R7 2.87011 0.00001 0.00000 0.00007 0.00007 2.87018 R8 4.27234 -0.00001 0.00000 -0.00020 -0.00020 4.27215 R9 2.94577 0.00000 0.00000 -0.00002 -0.00002 2.94574 R10 2.03898 0.00000 0.00000 0.00000 0.00000 2.03897 R11 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R12 2.87023 -0.00001 0.00000 -0.00011 -0.00011 2.87012 R13 2.03897 0.00000 0.00000 0.00001 0.00001 2.03898 R14 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R15 2.02953 0.00000 0.00000 0.00000 0.00000 2.02952 R16 4.27203 0.00000 0.00000 0.00013 0.00013 4.27215 R17 2.63715 0.00000 0.00000 0.00000 0.00000 2.63714 R18 2.63713 0.00000 0.00000 0.00002 0.00002 2.63715 R19 2.59481 0.00001 0.00000 0.00003 0.00003 2.59484 R20 2.00936 0.00000 0.00000 0.00000 0.00000 2.00936 R21 2.79953 0.00000 0.00000 -0.00002 -0.00002 2.79951 R22 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R23 2.79952 0.00000 0.00000 0.00001 0.00001 2.79952 R24 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R25 2.25097 0.00000 0.00000 0.00000 0.00000 2.25098 A1 2.08350 0.00001 0.00000 0.00004 0.00004 2.08354 A2 2.09585 0.00000 0.00000 -0.00004 -0.00004 2.09582 A3 2.07680 0.00000 0.00000 -0.00002 -0.00002 2.07678 A4 2.08354 0.00000 0.00000 -0.00004 -0.00004 2.08350 A5 2.07677 0.00000 0.00000 0.00002 0.00002 2.07679 A6 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A7 2.09536 0.00001 0.00000 0.00010 0.00010 2.09546 A8 2.08750 -0.00001 0.00000 -0.00005 -0.00005 2.08745 A9 1.64392 0.00001 0.00000 -0.00003 -0.00003 1.64389 A10 2.02431 0.00000 0.00000 -0.00005 -0.00005 2.02426 A11 1.71396 0.00000 0.00000 -0.00003 -0.00003 1.71392 A12 1.72112 -0.00001 0.00000 0.00005 0.00005 1.72117 A13 1.96500 0.00001 0.00000 0.00006 0.00006 1.96506 A14 1.94446 -0.00001 0.00000 -0.00002 -0.00002 1.94444 A15 1.84977 0.00000 0.00000 0.00001 0.00001 1.84978 A16 1.94904 0.00000 0.00000 0.00000 0.00000 1.94904 A17 1.89412 -0.00001 0.00000 -0.00006 -0.00006 1.89405 A18 1.85450 0.00000 0.00000 0.00001 0.00001 1.85451 A19 1.96507 0.00000 0.00000 -0.00003 -0.00003 1.96503 A20 1.94902 0.00000 0.00000 0.00002 0.00002 1.94904 A21 1.89406 0.00000 0.00000 0.00001 0.00001 1.89407 A22 1.94443 0.00000 0.00000 0.00002 0.00002 1.94445 A23 1.84979 0.00000 0.00000 -0.00003 -0.00003 1.84977 A24 1.85451 0.00000 0.00000 0.00002 0.00002 1.85452 A25 2.08744 0.00000 0.00000 0.00001 0.00001 2.08745 A26 2.09544 0.00000 0.00000 -0.00003 -0.00003 2.09541 A27 1.64390 0.00000 0.00000 0.00006 0.00006 1.64396 A28 2.02426 0.00000 0.00000 0.00004 0.00004 2.02430 A29 1.72122 -0.00001 0.00000 -0.00006 -0.00006 1.72116 A30 1.71393 0.00000 0.00000 -0.00005 -0.00005 1.71388 A31 1.92329 0.00000 0.00000 -0.00001 -0.00001 1.92328 A32 1.87459 0.00000 0.00000 -0.00002 -0.00002 1.87457 A33 1.57921 0.00000 0.00000 0.00009 0.00009 1.57931 A34 1.68130 0.00000 0.00000 -0.00018 -0.00018 1.68112 A35 2.20957 0.00000 0.00000 -0.00007 -0.00007 2.20949 A36 1.88504 0.00000 0.00000 0.00004 0.00004 1.88508 A37 2.08966 0.00000 0.00000 0.00008 0.00008 2.08973 A38 1.87456 0.00000 0.00000 0.00002 0.00002 1.87458 A39 1.57929 0.00000 0.00000 0.00006 0.00006 1.57935 A40 1.68121 -0.00001 0.00000 0.00002 0.00002 1.68123 A41 2.20955 0.00000 0.00000 -0.00005 -0.00005 2.20949 A42 1.88510 0.00000 0.00000 -0.00005 -0.00005 1.88505 A43 2.08963 0.00000 0.00000 0.00006 0.00006 2.08968 A44 1.86174 0.00000 0.00000 -0.00002 -0.00002 1.86171 A45 2.13312 0.00000 0.00000 0.00001 0.00001 2.13313 A46 2.28815 0.00000 0.00000 0.00001 0.00001 2.28816 A47 1.86171 0.00000 0.00000 0.00002 0.00002 1.86173 A48 2.13315 0.00000 0.00000 -0.00002 -0.00002 2.13313 A49 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 D1 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00003 D2 2.89411 0.00000 0.00000 0.00002 0.00002 2.89413 D3 -2.89429 0.00000 0.00000 0.00019 0.00019 -2.89411 D4 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00001 D5 0.06475 0.00000 0.00000 0.00009 0.00009 0.06484 D6 2.78115 0.00000 0.00000 0.00009 0.00009 2.78124 D7 -1.71523 0.00000 0.00000 0.00012 0.00012 -1.71511 D8 2.95719 0.00000 0.00000 0.00001 0.00001 2.95720 D9 -0.60959 0.00000 0.00000 0.00001 0.00001 -0.60958 D10 1.17721 0.00000 0.00000 0.00004 0.00004 1.17726 D11 0.60964 0.00000 0.00000 0.00004 0.00004 0.60967 D12 -2.95722 0.00000 0.00000 0.00010 0.00010 -2.95712 D13 -1.17726 0.00000 0.00000 0.00007 0.00007 -1.17719 D14 -2.78115 0.00000 0.00000 -0.00005 -0.00005 -2.78120 D15 -0.06482 0.00000 0.00000 0.00001 0.00001 -0.06481 D16 1.71514 0.00000 0.00000 -0.00002 -0.00002 1.71511 D17 0.57341 0.00000 0.00000 -0.00018 -0.00018 0.57324 D18 2.77863 0.00000 0.00000 -0.00015 -0.00015 2.77848 D19 -1.49474 0.00000 0.00000 -0.00014 -0.00014 -1.49487 D20 -2.97663 0.00000 0.00000 -0.00014 -0.00014 -2.97676 D21 -0.77141 0.00000 0.00000 -0.00011 -0.00011 -0.77153 D22 1.23841 0.00000 0.00000 -0.00010 -0.00010 1.23831 D23 -1.16928 0.00000 0.00000 -0.00016 -0.00016 -1.16944 D24 1.03594 0.00000 0.00000 -0.00014 -0.00014 1.03580 D25 3.04576 0.00000 0.00000 -0.00013 -0.00013 3.04563 D26 -1.00925 0.00001 0.00000 -0.00043 -0.00043 -1.00968 D27 1.23986 0.00000 0.00000 -0.00048 -0.00048 1.23938 D28 -2.94906 0.00001 0.00000 -0.00040 -0.00040 -2.94946 D29 -3.12447 0.00000 0.00000 -0.00052 -0.00052 -3.12499 D30 -0.87536 0.00000 0.00000 -0.00057 -0.00057 -0.87593 D31 1.21890 0.00000 0.00000 -0.00049 -0.00049 1.21841 D32 1.09916 0.00000 0.00000 -0.00048 -0.00048 1.09868 D33 -2.93492 0.00000 0.00000 -0.00053 -0.00053 -2.93545 D34 -0.84066 0.00000 0.00000 -0.00045 -0.00045 -0.84111 D35 -0.00014 0.00000 0.00000 0.00024 0.00024 0.00010 D36 2.20260 0.00000 0.00000 0.00025 0.00025 2.20286 D37 -2.04214 0.00000 0.00000 0.00029 0.00029 -2.04185 D38 -2.20289 0.00000 0.00000 0.00023 0.00023 -2.20267 D39 -0.00015 0.00000 0.00000 0.00024 0.00024 0.00009 D40 2.03829 0.00000 0.00000 0.00028 0.00028 2.03857 D41 2.04182 0.00000 0.00000 0.00025 0.00025 2.04207 D42 -2.03862 0.00000 0.00000 0.00026 0.00026 -2.03836 D43 -0.00018 0.00000 0.00000 0.00030 0.00030 0.00012 D44 -0.57321 0.00000 0.00000 -0.00020 -0.00020 -0.57342 D45 2.97687 0.00000 0.00000 -0.00025 -0.00025 2.97662 D46 1.16951 0.00000 0.00000 -0.00017 -0.00017 1.16934 D47 -2.77842 0.00000 0.00000 -0.00022 -0.00022 -2.77864 D48 0.77165 0.00000 0.00000 -0.00026 -0.00026 0.77139 D49 -1.03571 0.00000 0.00000 -0.00019 -0.00019 -1.03589 D50 1.49493 0.00000 0.00000 -0.00023 -0.00023 1.49470 D51 -1.23818 0.00000 0.00000 -0.00027 -0.00027 -1.23845 D52 -3.04554 0.00000 0.00000 -0.00020 -0.00020 -3.04574 D53 1.00983 0.00000 0.00000 -0.00044 -0.00044 1.00939 D54 -1.23928 0.00000 0.00000 -0.00041 -0.00041 -1.23969 D55 2.94967 0.00000 0.00000 -0.00048 -0.00048 2.94919 D56 -1.09853 0.00000 0.00000 -0.00046 -0.00046 -1.09898 D57 2.93555 0.00000 0.00000 -0.00043 -0.00043 2.93512 D58 0.84131 -0.00001 0.00000 -0.00049 -0.00049 0.84082 D59 3.12513 0.00000 0.00000 -0.00047 -0.00047 3.12466 D60 0.87601 0.00000 0.00000 -0.00044 -0.00044 0.87557 D61 -1.21822 0.00000 0.00000 -0.00051 -0.00051 -1.21873 D62 0.11713 0.00000 0.00000 0.00023 0.00023 0.11736 D63 -3.04246 0.00000 0.00000 0.00024 0.00024 -3.04223 D64 -0.11727 0.00000 0.00000 -0.00007 -0.00007 -0.11734 D65 3.04224 0.00000 0.00000 -0.00004 -0.00004 3.04220 D66 -0.00033 0.00000 0.00000 0.00049 0.00049 0.00016 D67 1.81682 0.00000 0.00000 0.00056 0.00056 1.81738 D68 -1.79635 0.00001 0.00000 0.00047 0.00047 -1.79588 D69 -1.81741 0.00000 0.00000 0.00041 0.00041 -1.81699 D70 -0.00026 0.00000 0.00000 0.00049 0.00049 0.00023 D71 2.66976 0.00001 0.00000 0.00040 0.00040 2.67016 D72 1.79578 -0.00001 0.00000 0.00030 0.00030 1.79607 D73 -2.67026 0.00000 0.00000 0.00037 0.00037 -2.66989 D74 -0.00024 0.00000 0.00000 0.00028 0.00028 0.00004 D75 1.86087 -0.00001 0.00000 -0.00040 -0.00040 1.86047 D76 -1.26052 0.00000 0.00000 -0.00041 -0.00041 -1.26092 D77 -0.07021 0.00000 0.00000 -0.00032 -0.00032 -0.07053 D78 3.09159 0.00000 0.00000 -0.00033 -0.00033 3.09127 D79 -2.77834 0.00000 0.00000 -0.00039 -0.00039 -2.77873 D80 0.38346 0.00000 0.00000 -0.00039 -0.00039 0.38307 D81 -1.86041 0.00000 0.00000 -0.00016 -0.00016 -1.86058 D82 1.26106 0.00000 0.00000 -0.00020 -0.00019 1.26086 D83 0.07061 0.00000 0.00000 -0.00014 -0.00014 0.07047 D84 -3.09110 0.00000 0.00000 -0.00017 -0.00017 -3.09128 D85 2.77876 0.00000 0.00000 -0.00025 -0.00025 2.77851 D86 -0.38295 0.00000 0.00000 -0.00029 -0.00029 -0.38324 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001754 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-1.501468D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0731 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,5) 1.37 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0731 -DE/DX = 0.0 ! ! R5 R(3,9) 1.37 -DE/DX = 0.0 ! ! R6 R(5,6) 1.074 -DE/DX = 0.0 ! ! R7 R(5,7) 1.5188 -DE/DX = 0.0 ! ! R8 R(5,16) 2.2608 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5588 -DE/DX = 0.0 ! ! R10 R(7,11) 1.079 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0848 -DE/DX = 0.0 ! ! R12 R(8,9) 1.5189 -DE/DX = 0.0 ! ! R13 R(8,13) 1.079 -DE/DX = 0.0 ! ! R14 R(8,14) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,10) 1.074 -DE/DX = 0.0 ! ! R16 R(9,17) 2.2607 -DE/DX = 0.0 ! ! R17 R(15,20) 1.3955 -DE/DX = 0.0 ! ! R18 R(15,22) 1.3955 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3731 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0633 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4814 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0633 -DE/DX = 0.0 ! ! R23 R(17,22) 1.4814 -DE/DX = 0.0 ! ! R24 R(20,21) 1.1912 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3759 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0835 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.992 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.3782 -DE/DX = 0.0 ! ! A5 A(1,3,9) 118.9899 -DE/DX = 0.0 ! ! A6 A(4,3,9) 120.0827 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.0551 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.6047 -DE/DX = 0.0 ! ! A9 A(1,5,16) 94.1895 -DE/DX = 0.0 ! ! A10 A(6,5,7) 115.9843 -DE/DX = 0.0 ! ! A11 A(6,5,16) 98.2026 -DE/DX = 0.0 ! ! A12 A(7,5,16) 98.6131 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.5863 -DE/DX = 0.0 ! ! A14 A(5,7,11) 111.4095 -DE/DX = 0.0 ! ! A15 A(5,7,12) 105.9838 -DE/DX = 0.0 ! ! A16 A(8,7,11) 111.6716 -DE/DX = 0.0 ! ! A17 A(8,7,12) 108.525 -DE/DX = 0.0 ! ! A18 A(11,7,12) 106.2549 -DE/DX = 0.0 ! ! A19 A(7,8,9) 112.5902 -DE/DX = 0.0 ! ! A20 A(7,8,13) 111.6704 -DE/DX = 0.0 ! ! A21 A(7,8,14) 108.5219 -DE/DX = 0.0 ! ! A22 A(9,8,13) 111.4077 -DE/DX = 0.0 ! ! A23 A(9,8,14) 105.9854 -DE/DX = 0.0 ! ! A24 A(13,8,14) 106.2555 -DE/DX = 0.0 ! ! A25 A(3,9,8) 119.6014 -DE/DX = 0.0 ! ! A26 A(3,9,10) 120.0597 -DE/DX = 0.0 ! ! A27 A(3,9,17) 94.1887 -DE/DX = 0.0 ! ! A28 A(8,9,10) 115.9818 -DE/DX = 0.0 ! ! A29 A(8,9,17) 98.6188 -DE/DX = 0.0 ! ! A30 A(10,9,17) 98.201 -DE/DX = 0.0 ! ! A31 A(20,15,22) 110.1962 -DE/DX = 0.0 ! ! A32 A(5,16,17) 107.406 -DE/DX = 0.0 ! ! A33 A(5,16,18) 90.4823 -DE/DX = 0.0 ! ! A34 A(5,16,20) 96.3312 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.5988 -DE/DX = 0.0 ! ! A36 A(17,16,20) 108.0047 -DE/DX = 0.0 ! ! A37 A(18,16,20) 119.7285 -DE/DX = 0.0 ! ! A38 A(9,17,16) 107.4042 -DE/DX = 0.0 ! ! A39 A(9,17,19) 90.4866 -DE/DX = 0.0 ! ! A40 A(9,17,22) 96.3264 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.5977 -DE/DX = 0.0 ! ! A42 A(16,17,22) 108.008 -DE/DX = 0.0 ! ! A43 A(19,17,22) 119.7268 -DE/DX = 0.0 ! ! A44 A(15,20,16) 106.6698 -DE/DX = 0.0 ! ! A45 A(15,20,21) 122.2187 -DE/DX = 0.0 ! ! A46 A(16,20,21) 131.1015 -DE/DX = 0.0 ! ! A47 A(15,22,17) 106.6679 -DE/DX = 0.0 ! ! A48 A(15,22,23) 122.2204 -DE/DX = 0.0 ! ! A49 A(17,22,23) 131.1018 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0037 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 165.8204 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -165.8308 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) -0.0066 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 3.7101 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 159.3484 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) -98.2754 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.4348 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -34.927 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) 67.4492 -DE/DX = 0.0 ! ! D11 D(1,3,9,8) 34.9296 -DE/DX = 0.0 ! ! D12 D(1,3,9,10) -169.4362 -DE/DX = 0.0 ! ! D13 D(1,3,9,17) -67.4521 -DE/DX = 0.0 ! ! D14 D(4,3,9,8) -159.3483 -DE/DX = 0.0 ! ! D15 D(4,3,9,10) -3.714 -DE/DX = 0.0 ! ! D16 D(4,3,9,17) 98.27 -DE/DX = 0.0 ! ! D17 D(1,5,7,8) 32.8541 -DE/DX = 0.0 ! ! D18 D(1,5,7,11) 159.2035 -DE/DX = 0.0 ! ! D19 D(1,5,7,12) -85.6421 -DE/DX = 0.0 ! ! D20 D(6,5,7,8) -170.5481 -DE/DX = 0.0 ! ! D21 D(6,5,7,11) -44.1987 -DE/DX = 0.0 ! ! D22 D(6,5,7,12) 70.9556 -DE/DX = 0.0 ! ! D23 D(16,5,7,8) -66.9946 -DE/DX = 0.0 ! ! D24 D(16,5,7,11) 59.3548 -DE/DX = 0.0 ! ! D25 D(16,5,7,12) 174.5092 -DE/DX = 0.0 ! ! D26 D(1,5,16,17) -57.8257 -DE/DX = 0.0 ! ! D27 D(1,5,16,18) 71.0387 -DE/DX = 0.0 ! ! D28 D(1,5,16,20) -168.9688 -DE/DX = 0.0 ! ! D29 D(6,5,16,17) -179.0188 -DE/DX = 0.0 ! ! D30 D(6,5,16,18) -50.1544 -DE/DX = 0.0 ! ! D31 D(6,5,16,20) 69.8381 -DE/DX = 0.0 ! ! D32 D(7,5,16,17) 62.9769 -DE/DX = 0.0 ! ! D33 D(7,5,16,18) -168.1586 -DE/DX = 0.0 ! ! D34 D(7,5,16,20) -48.1662 -DE/DX = 0.0 ! ! D35 D(5,7,8,9) -0.0081 -DE/DX = 0.0 ! ! D36 D(5,7,8,13) 126.1999 -DE/DX = 0.0 ! ! D37 D(5,7,8,14) -117.0061 -DE/DX = 0.0 ! ! D38 D(11,7,8,9) -126.2166 -DE/DX = 0.0 ! ! D39 D(11,7,8,13) -0.0085 -DE/DX = 0.0 ! ! D40 D(11,7,8,14) 116.7854 -DE/DX = 0.0 ! ! D41 D(12,7,8,9) 116.9876 -DE/DX = 0.0 ! ! D42 D(12,7,8,13) -116.8044 -DE/DX = 0.0 ! ! D43 D(12,7,8,14) -0.0104 -DE/DX = 0.0 ! ! D44 D(7,8,9,3) -32.8425 -DE/DX = 0.0 ! ! D45 D(7,8,9,10) 170.5618 -DE/DX = 0.0 ! ! D46 D(7,8,9,17) 67.0078 -DE/DX = 0.0 ! ! D47 D(13,8,9,3) -159.1919 -DE/DX = 0.0 ! ! D48 D(13,8,9,10) 44.2125 -DE/DX = 0.0 ! ! D49 D(13,8,9,17) -59.3416 -DE/DX = 0.0 ! ! D50 D(14,8,9,3) 85.6531 -DE/DX = 0.0 ! ! D51 D(14,8,9,10) -70.9425 -DE/DX = 0.0 ! ! D52 D(14,8,9,17) -174.4966 -DE/DX = 0.0 ! ! D53 D(3,9,17,16) 57.8592 -DE/DX = 0.0 ! ! D54 D(3,9,17,19) -71.0054 -DE/DX = 0.0 ! ! D55 D(3,9,17,22) 169.0037 -DE/DX = 0.0 ! ! D56 D(8,9,17,16) -62.9409 -DE/DX = 0.0 ! ! D57 D(8,9,17,19) 168.1945 -DE/DX = 0.0 ! ! D58 D(8,9,17,22) 48.2036 -DE/DX = 0.0 ! ! D59 D(10,9,17,16) 179.0565 -DE/DX = 0.0 ! ! D60 D(10,9,17,19) 50.1919 -DE/DX = 0.0 ! ! D61 D(10,9,17,22) -69.799 -DE/DX = 0.0 ! ! D62 D(22,15,20,16) 6.7109 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) -174.3204 -DE/DX = 0.0 ! ! D64 D(20,15,22,17) -6.719 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) 174.3077 -DE/DX = 0.0 ! ! D66 D(5,16,17,9) -0.0187 -DE/DX = 0.0 ! ! D67 D(5,16,17,19) 104.0961 -DE/DX = 0.0 ! ! D68 D(5,16,17,22) -102.9232 -DE/DX = 0.0 ! ! D69 D(18,16,17,9) -104.1297 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) -0.0149 -DE/DX = 0.0 ! ! D71 D(18,16,17,22) 152.9658 -DE/DX = 0.0 ! ! D72 D(20,16,17,9) 102.8905 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) -152.9947 -DE/DX = 0.0 ! ! D74 D(20,16,17,22) -0.0139 -DE/DX = 0.0 ! ! D75 D(5,16,20,15) 106.6198 -DE/DX = 0.0 ! ! D76 D(5,16,20,21) -72.2223 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) -4.0226 -DE/DX = 0.0 ! ! D78 D(17,16,20,21) 177.1352 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) -159.1874 -DE/DX = 0.0 ! ! D80 D(18,16,20,21) 21.9705 -DE/DX = 0.0 ! ! D81 D(9,17,22,15) -106.5939 -DE/DX = 0.0 ! ! D82 D(9,17,22,23) 72.2533 -DE/DX = 0.0 ! ! D83 D(16,17,22,15) 4.0455 -DE/DX = 0.0 ! ! D84 D(16,17,22,23) -177.1072 -DE/DX = 0.0 ! ! D85 D(19,17,22,15) 159.2114 -DE/DX = 0.0 ! ! D86 D(19,17,22,23) -21.9414 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169264 -0.747109 -0.689277 2 1 0 2.760866 -1.268604 -1.417083 3 6 0 2.134366 0.649914 -0.707790 4 1 0 2.699711 1.180876 -1.449487 5 6 0 1.236736 -1.424891 0.050958 6 1 0 1.137407 -2.489185 -0.053167 7 6 0 0.747928 -0.836146 1.362900 8 6 0 0.708821 0.722058 1.342178 9 6 0 1.168551 1.299629 0.014777 10 1 0 1.016219 2.354508 -0.117345 11 1 0 -0.203498 -1.254790 1.652246 12 1 0 1.460905 -1.153020 2.116551 13 1 0 -0.262643 1.099971 1.620790 14 1 0 1.404382 1.094152 2.086808 15 8 0 -2.143809 -0.143200 0.210548 16 6 0 -0.496739 -0.809038 -1.263244 17 6 0 -0.530819 0.563531 -1.281712 18 1 0 -0.145654 -1.444974 -2.039743 19 1 0 -0.210993 1.194988 -2.075189 20 6 0 -1.566835 -1.281467 -0.354182 21 8 0 -1.927343 -2.381707 -0.074212 22 6 0 -1.623839 1.006624 -0.385253 23 8 0 -2.038987 2.094739 -0.135192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073149 0.000000 3 C 1.397581 2.139231 0.000000 4 H 2.139256 2.450458 1.073150 0.000000 5 C 1.370017 2.121919 2.384586 3.343897 0.000000 6 H 2.122309 2.446570 3.358035 4.226092 1.073979 7 C 2.497910 3.459370 2.901437 3.973330 1.518797 8 C 2.901406 3.973304 2.497950 3.459415 2.560338 9 C 2.384587 3.343877 1.370048 2.121938 2.725613 10 H 3.358071 4.226115 2.122385 2.446662 3.789565 11 H 3.372013 4.267132 3.829265 4.897125 2.160400 12 H 2.922193 3.766938 3.417751 4.438281 2.095433 13 H 3.829137 4.896981 3.372015 4.267164 3.329780 14 H 3.417885 4.438459 2.922328 3.767065 3.243203 15 O 4.447133 5.288814 4.446927 5.288533 3.618879 16 C 2.727792 3.293456 3.059376 3.769846 2.260827 17 C 3.059282 3.769646 2.727648 3.293264 2.975581 18 H 2.769408 2.977695 3.370630 3.916579 2.506479 19 H 3.370180 3.915908 2.769042 2.977230 3.671537 20 C 3.788966 4.456334 4.189768 5.046408 2.836321 21 O 4.453360 5.002160 5.107801 5.999417 3.307954 22 C 4.189946 5.046481 3.788849 4.456012 3.779608 23 O 5.108081 5.999493 4.453343 5.001778 4.811737 6 7 8 9 10 6 H 0.000000 7 C 2.211216 0.000000 8 C 3.527429 1.558832 0.000000 9 C 3.789551 2.560448 1.518859 0.000000 10 H 4.845633 3.527517 2.211243 1.073979 0.000000 11 H 2.496035 1.078979 2.199181 3.329997 4.200737 12 H 2.568591 1.084774 2.163609 3.243210 4.182199 13 H 4.200513 2.199161 1.078974 2.160430 2.496090 14 H 4.182233 2.163568 1.084773 2.095507 2.568552 15 O 4.042223 3.189081 3.188536 3.618261 4.041267 16 C 2.637729 2.906297 3.253591 2.975400 3.689193 17 C 3.689360 3.253961 2.906310 2.260660 2.637551 18 H 2.585171 3.570314 4.106525 3.671653 4.413799 19 H 4.413603 4.106761 3.570451 2.506401 2.585282 20 C 2.976930 2.916300 3.474242 3.778957 4.466382 21 O 3.066706 3.407511 4.311483 4.810895 5.576572 22 C 4.467152 3.475215 2.916556 2.836074 2.976319 23 O 5.577506 4.312918 3.408420 3.308019 3.066282 11 12 13 14 15 11 H 0.000000 12 H 1.730946 0.000000 13 H 2.355714 2.879647 0.000000 14 H 2.879523 2.248080 1.730948 0.000000 15 O 2.660626 4.200779 2.659519 4.200126 0.000000 16 C 2.963911 3.920932 3.466521 4.296422 2.308299 17 C 3.467209 4.296708 2.963816 3.920904 2.308256 18 H 3.697337 4.465540 4.459813 5.087062 3.278879 19 H 4.460408 5.087147 3.697560 4.465627 3.278890 20 C 2.425933 3.910016 3.357480 4.519970 1.395518 21 O 2.687423 4.217741 4.215014 5.277500 2.266905 22 C 3.358982 4.520921 2.426061 3.910098 1.395508 23 O 4.217025 5.278971 2.688575 4.218442 2.266914 16 17 18 19 20 16 C 0.000000 17 C 1.373116 0.000000 18 H 1.063309 2.181068 0.000000 19 H 2.181061 1.063312 2.641009 0.000000 20 C 1.481448 2.310337 2.210793 3.306509 0.000000 21 O 2.435922 3.476027 2.813396 4.443255 1.191167 22 C 2.310379 1.481440 3.306464 2.210769 2.289012 23 O 3.476054 2.435914 4.443152 2.813309 3.416087 21 22 23 21 O 0.000000 22 C 3.416087 0.000000 23 O 4.478254 1.191164 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298083 -0.697638 -0.654858 2 1 0 2.852741 -1.223471 -1.408186 3 6 0 2.297442 0.699943 -0.654241 4 1 0 2.851655 1.226986 -1.407052 5 6 0 1.373284 -1.362428 0.106554 6 1 0 1.244151 -2.422446 -0.007972 7 6 0 0.941832 -0.779877 1.441181 8 6 0 0.940933 0.778955 1.441801 9 6 0 1.371908 1.363184 0.107682 10 1 0 1.241742 2.423186 -0.005823 11 1 0 -0.009917 -1.179003 1.755930 12 1 0 1.670602 -1.124397 2.167084 13 1 0 -0.011326 1.176710 1.756727 14 1 0 1.669186 1.123682 2.168123 15 8 0 -1.967362 -0.000606 0.392580 16 6 0 -0.385746 -0.686383 -1.142491 17 6 0 -0.386177 0.686733 -1.142172 18 1 0 -0.075825 -1.320054 -1.938127 19 1 0 -0.076442 1.320955 -1.937445 20 6 0 -1.437438 -1.144839 -0.205235 21 8 0 -1.816053 -2.239642 0.072137 22 6 0 -1.438358 1.144173 -0.204981 23 8 0 -1.817979 2.238611 0.072445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022640 0.9008780 0.6865812 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19367 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84842 -0.83772 -0.79470 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61489 -0.60935 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51783 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09589 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38937 0.40578 0.41113 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47681 0.49055 0.56540 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72614 0.83609 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90477 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01705 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07854 1.07983 1.10521 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16325 1.18562 1.21673 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26631 1.29433 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33761 1.34171 1.35386 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43183 1.50879 1.54291 Alpha virt. eigenvalues -- 1.60817 1.64329 1.70219 1.76961 1.77249 Alpha virt. eigenvalues -- 1.82422 1.88870 1.90565 1.93181 1.93627 Alpha virt. eigenvalues -- 1.96266 1.96586 2.00681 2.02862 2.09143 Alpha virt. eigenvalues -- 2.14249 2.16491 2.32316 2.43096 2.51574 Alpha virt. eigenvalues -- 2.63998 3.29733 3.57298 3.74202 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267134 0.404825 0.421968 -0.034946 0.441555 -0.036381 2 H 0.404825 0.422452 -0.034950 -0.001636 -0.036913 -0.002021 3 C 0.421968 -0.034950 5.267125 0.404823 -0.103384 0.003161 4 H -0.034946 -0.001636 0.404823 0.422450 0.002528 -0.000032 5 C 0.441555 -0.036913 -0.103384 0.002528 5.466157 0.397131 6 H -0.036381 -0.002021 0.003161 -0.000032 0.397131 0.415109 7 C -0.105608 0.001921 0.009932 -0.000001 0.263956 -0.033033 8 C 0.009932 -0.000001 -0.105604 0.001921 -0.063642 0.002203 9 C -0.103387 0.002528 0.441549 -0.036913 -0.041933 0.000028 10 H 0.003161 -0.000032 -0.036368 -0.002021 0.000028 0.000001 11 H 0.003845 -0.000026 -0.000265 0.000001 -0.042825 -0.000602 12 H -0.001972 -0.000026 0.000167 -0.000006 -0.053592 -0.000869 13 H -0.000265 0.000001 0.003844 -0.000026 0.002905 -0.000038 14 H 0.000166 -0.000006 -0.001969 -0.000026 0.003719 -0.000021 15 O -0.000014 0.000000 -0.000014 0.000000 -0.000440 0.000022 16 C -0.026781 0.000893 -0.030588 -0.000005 0.046080 -0.009905 17 C -0.030591 -0.000005 -0.026793 0.000892 -0.019619 0.000445 18 H -0.005091 0.000138 -0.000015 0.000000 -0.009590 0.000216 19 H -0.000014 0.000000 -0.005094 0.000138 0.000603 -0.000007 20 C 0.000027 -0.000020 0.000285 0.000002 -0.005672 0.000760 21 O 0.000031 0.000000 0.000002 0.000000 -0.000236 0.001404 22 C 0.000285 0.000002 0.000025 -0.000020 0.001196 -0.000021 23 O 0.000002 0.000000 0.000031 0.000000 0.000001 0.000000 7 8 9 10 11 12 1 C -0.105608 0.009932 -0.103387 0.003161 0.003845 -0.001972 2 H 0.001921 -0.000001 0.002528 -0.000032 -0.000026 -0.000026 3 C 0.009932 -0.105604 0.441549 -0.036368 -0.000265 0.000167 4 H -0.000001 0.001921 -0.036913 -0.002021 0.000001 -0.000006 5 C 0.263956 -0.063642 -0.041933 0.000028 -0.042825 -0.053592 6 H -0.033033 0.002203 0.000028 0.000001 -0.000602 -0.000869 7 C 5.494919 0.219285 -0.063620 0.002203 0.380054 0.396851 8 C 0.219285 5.494844 0.263982 -0.033032 -0.032872 -0.043395 9 C -0.063620 0.263982 5.466231 0.397116 0.002906 0.003717 10 H 0.002203 -0.033032 0.397116 0.415098 -0.000038 -0.000021 11 H 0.380054 -0.032872 0.002906 -0.000038 0.457506 -0.025165 12 H 0.396851 -0.043395 0.003717 -0.000021 -0.025165 0.472121 13 H -0.032878 0.380069 -0.042827 -0.000601 -0.004041 0.001859 14 H -0.043401 0.396831 -0.053576 -0.000870 0.001858 -0.006037 15 O 0.000843 0.000844 -0.000443 0.000022 0.000579 0.000026 16 C -0.015575 -0.002609 -0.019638 0.000446 -0.004775 0.001202 17 C -0.002602 -0.015585 0.046079 -0.009916 0.000570 -0.000019 18 H 0.000205 0.000012 0.000603 -0.000007 0.000034 0.000001 19 H 0.000012 0.000206 -0.009597 0.000216 -0.000008 0.000001 20 C -0.018077 0.002128 0.001198 -0.000021 0.002838 0.000034 21 O -0.002750 0.000035 0.000001 0.000000 0.003019 -0.000020 22 C 0.002129 -0.018046 -0.005689 0.000762 -0.000184 0.000004 23 O 0.000035 -0.002739 -0.000238 0.001408 -0.000009 0.000000 13 14 15 16 17 18 1 C -0.000265 0.000166 -0.000014 -0.026781 -0.030591 -0.005091 2 H 0.000001 -0.000006 0.000000 0.000893 -0.000005 0.000138 3 C 0.003844 -0.001969 -0.000014 -0.030588 -0.026793 -0.000015 4 H -0.000026 -0.000026 0.000000 -0.000005 0.000892 0.000000 5 C 0.002905 0.003719 -0.000440 0.046080 -0.019619 -0.009590 6 H -0.000038 -0.000021 0.000022 -0.009905 0.000445 0.000216 7 C -0.032878 -0.043401 0.000843 -0.015575 -0.002602 0.000205 8 C 0.380069 0.396831 0.000844 -0.002609 -0.015585 0.000012 9 C -0.042827 -0.053576 -0.000443 -0.019638 0.046079 0.000603 10 H -0.000601 -0.000870 0.000022 0.000446 -0.009916 -0.000007 11 H -0.004041 0.001858 0.000579 -0.004775 0.000570 0.000034 12 H 0.001859 -0.006037 0.000026 0.001202 -0.000019 0.000001 13 H 0.457517 -0.025161 0.000596 0.000573 -0.004774 -0.000008 14 H -0.025161 0.472130 0.000026 -0.000019 0.001202 0.000001 15 O 0.000596 0.000026 8.640018 -0.104365 -0.104344 0.001394 16 C 0.000573 -0.000019 -0.104365 5.966663 0.187442 0.395173 17 C -0.004774 0.001202 -0.104344 0.187442 5.966757 -0.024582 18 H -0.000008 0.000001 0.001394 0.395173 -0.024582 0.378443 19 H 0.000034 0.000001 0.001395 -0.024578 0.395166 -0.000122 20 C -0.000185 0.000004 0.185114 0.145250 -0.075646 -0.025842 21 O -0.000009 0.000000 -0.045014 -0.082094 0.003662 -0.000912 22 C 0.002822 0.000034 0.185061 -0.075608 0.145208 0.002257 23 O 0.002995 -0.000020 -0.045013 0.003663 -0.082098 -0.000003 19 20 21 22 23 1 C -0.000014 0.000027 0.000031 0.000285 0.000002 2 H 0.000000 -0.000020 0.000000 0.000002 0.000000 3 C -0.005094 0.000285 0.000002 0.000025 0.000031 4 H 0.000138 0.000002 0.000000 -0.000020 0.000000 5 C 0.000603 -0.005672 -0.000236 0.001196 0.000001 6 H -0.000007 0.000760 0.001404 -0.000021 0.000000 7 C 0.000012 -0.018077 -0.002750 0.002129 0.000035 8 C 0.000206 0.002128 0.000035 -0.018046 -0.002739 9 C -0.009597 0.001198 0.000001 -0.005689 -0.000238 10 H 0.000216 -0.000021 0.000000 0.000762 0.001408 11 H -0.000008 0.002838 0.003019 -0.000184 -0.000009 12 H 0.000001 0.000034 -0.000020 0.000004 0.000000 13 H 0.000034 -0.000185 -0.000009 0.002822 0.002995 14 H 0.000001 0.000004 0.000000 0.000034 -0.000020 15 O 0.001395 0.185114 -0.045014 0.185061 -0.045013 16 C -0.024578 0.145250 -0.082094 -0.075608 0.003663 17 C 0.395166 -0.075646 0.003662 0.145208 -0.082098 18 H -0.000122 -0.025842 -0.000912 0.002257 -0.000003 19 H 0.378453 0.002258 -0.000003 -0.025843 -0.000911 20 C 0.002258 4.406623 0.565216 -0.082162 -0.001273 21 O -0.000003 0.565216 8.142179 -0.001272 -0.000001 22 C -0.025843 -0.082162 -0.001272 4.406634 0.565267 23 O -0.000911 -0.001273 -0.000001 0.565267 8.142113 Mulliken charges: 1 1 C -0.207881 2 H 0.242876 3 C -0.207868 4 H 0.242876 5 C -0.248012 6 H 0.262449 7 C -0.454800 8 C -0.454766 9 C -0.248077 10 H 0.262466 11 H 0.257599 12 H 0.255137 13 H 0.257597 14 H 0.255135 15 O -0.716294 16 C -0.350845 17 C -0.350848 18 H 0.287693 19 H 0.287694 20 C 0.897158 21 O -0.583237 22 C 0.897156 23 O -0.583208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034995 3 C 0.035008 5 C 0.014438 7 C 0.057935 8 C 0.057966 9 C 0.014389 15 O -0.716294 16 C -0.063152 17 C -0.063155 20 C 0.897158 21 O -0.583237 22 C 0.897156 23 O -0.583208 Electronic spatial extent (au): = 1847.5052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5115 Y= 0.0021 Z= -2.2073 Tot= 5.9371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0086 YY= -84.6382 ZZ= -70.1067 XY= 0.0009 XZ= 2.0897 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7574 YY= -4.3870 ZZ= 10.1444 XY= 0.0009 XZ= 2.0897 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5704 YYY= 0.0309 ZZZ= 1.6729 XYY= 30.7256 XXY= -0.0265 XXZ= -14.3774 XZZ= 0.5397 YZZ= -0.0031 YYZ= -5.9678 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.6226 YYYY= -857.6248 ZZZZ= -408.7450 XXXY= 0.0476 XXXZ= -12.8959 YYYX= -0.0171 YYYZ= -0.0056 ZZZX= -7.5783 ZZZY= 0.0065 XXYY= -375.4262 XXZZ= -245.9278 YYZZ= -186.0750 XXYZ= -0.0153 YYXZ= -0.9426 ZZXY= -0.0041 N-N= 8.242857773591D+02 E-N=-3.065692709597D+03 KE= 6.044421565320D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C10H10O3|YHL211|14-Mar-20 14|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,2.1692643497,-0.7471087991,-0.6892774906|H,2.760 8655022,-1.268604329,-1.4170825084|C,2.1343660486,0.6499139101,-0.7077 895516|H,2.6997109483,1.1808758754,-1.4494865461|C,1.2367357249,-1.424 8906994,0.0509582059|H,1.1374066714,-2.4891850222,-0.0531666298|C,0.74 79280717,-0.8361458047,1.3628999465|C,0.7088209492,0.7220580091,1.3421 783017|C,1.1685507133,1.2996289067,0.0147770566|H,1.0162192526,2.35450 75712,-0.1173452693|H,-0.203498341,-1.2547900249,1.6522456807|H,1.4609 047383,-1.1530204064,2.1165507588|H,-0.2626433545,1.0999709832,1.62078 97665|H,1.4043820273,1.0941521498,2.0868081479|O,-2.1438093295,-0.1432 004287,0.210547557|C,-0.496738952,-0.8090379848,-1.2632441417|C,-0.530 8191309,0.5635312239,-1.2817120505|H,-0.145654008,-1.4449743093,-2.039 7431862|H,-0.2109926698,1.1949883139,-2.0751887827|C,-1.5668346611,-1. 2814668213,-0.3541818998|O,-1.9273432735,-2.3817073654,-0.0742120174|C ,-1.6238392388,1.00662425,-0.3852527154|O,-2.0389873885,2.0947392319,- 0.1351917219||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6035912|RMSD= 4.237e-009|RMSF=6.840e-006|Dipole=2.1948499,0.0436906,-0.7980361|Quadr upole=-4.368433,-3.2594568,7.6278898,-0.0105187,1.1654765,0.1774377|PG =C01 [X(C10H10O3)]||@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 3 minutes 6.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 17:30:10 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1692643497,-0.7471087991,-0.6892774906 H,0,2.7608655022,-1.268604329,-1.4170825084 C,0,2.1343660486,0.6499139101,-0.7077895516 H,0,2.6997109483,1.1808758754,-1.4494865461 C,0,1.2367357249,-1.4248906994,0.0509582059 H,0,1.1374066714,-2.4891850222,-0.0531666298 C,0,0.7479280717,-0.8361458047,1.3628999465 C,0,0.7088209492,0.7220580091,1.3421783017 C,0,1.1685507133,1.2996289067,0.0147770566 H,0,1.0162192526,2.3545075712,-0.1173452693 H,0,-0.203498341,-1.2547900249,1.6522456807 H,0,1.4609047383,-1.1530204064,2.1165507588 H,0,-0.2626433545,1.0999709832,1.6207897665 H,0,1.4043820273,1.0941521498,2.0868081479 O,0,-2.1438093295,-0.1432004287,0.210547557 C,0,-0.496738952,-0.8090379848,-1.2632441417 C,0,-0.5308191309,0.5635312239,-1.2817120505 H,0,-0.145654008,-1.4449743093,-2.0397431862 H,0,-0.2109926698,1.1949883139,-2.0751887827 C,0,-1.5668346611,-1.2814668213,-0.3541818998 O,0,-1.9273432735,-2.3817073654,-0.0742120174 C,0,-1.6238392388,1.00662425,-0.3852527154 O,0,-2.0389873885,2.0947392319,-0.1351917219 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0731 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3976 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.37 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0731 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.37 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.074 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.5188 calculate D2E/DX2 analytically ! ! R8 R(5,16) 2.2608 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5588 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.079 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.0848 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.5189 calculate D2E/DX2 analytically ! ! R13 R(8,13) 1.079 calculate D2E/DX2 analytically ! ! R14 R(8,14) 1.0848 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R16 R(9,17) 2.2607 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.3955 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.3955 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3731 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0633 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.4814 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0633 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.4814 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.1912 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.3759 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0835 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.992 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.3782 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 118.9899 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 120.0827 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.0551 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.6047 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 94.1895 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 115.9843 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 98.2026 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 98.6131 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 112.5863 calculate D2E/DX2 analytically ! ! A14 A(5,7,11) 111.4095 calculate D2E/DX2 analytically ! ! A15 A(5,7,12) 105.9838 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 111.6716 calculate D2E/DX2 analytically ! ! A17 A(8,7,12) 108.525 calculate D2E/DX2 analytically ! ! A18 A(11,7,12) 106.2549 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 112.5902 calculate D2E/DX2 analytically ! ! A20 A(7,8,13) 111.6704 calculate D2E/DX2 analytically ! ! A21 A(7,8,14) 108.5219 calculate D2E/DX2 analytically ! ! A22 A(9,8,13) 111.4077 calculate D2E/DX2 analytically ! ! A23 A(9,8,14) 105.9854 calculate D2E/DX2 analytically ! ! A24 A(13,8,14) 106.2555 calculate D2E/DX2 analytically ! ! A25 A(3,9,8) 119.6014 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 120.0597 calculate D2E/DX2 analytically ! ! A27 A(3,9,17) 94.1887 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 115.9818 calculate D2E/DX2 analytically ! ! A29 A(8,9,17) 98.6188 calculate D2E/DX2 analytically ! ! A30 A(10,9,17) 98.201 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 110.1962 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 107.406 calculate D2E/DX2 analytically ! ! A33 A(5,16,18) 90.4823 calculate D2E/DX2 analytically ! ! A34 A(5,16,20) 96.3312 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 126.5988 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 108.0047 calculate D2E/DX2 analytically ! ! A37 A(18,16,20) 119.7285 calculate D2E/DX2 analytically ! ! A38 A(9,17,16) 107.4042 calculate D2E/DX2 analytically ! ! A39 A(9,17,19) 90.4866 calculate D2E/DX2 analytically ! ! A40 A(9,17,22) 96.3264 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 126.5977 calculate D2E/DX2 analytically ! ! A42 A(16,17,22) 108.008 calculate D2E/DX2 analytically ! ! A43 A(19,17,22) 119.7268 calculate D2E/DX2 analytically ! ! A44 A(15,20,16) 106.6698 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 122.2187 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 131.1015 calculate D2E/DX2 analytically ! ! A47 A(15,22,17) 106.6679 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 122.2204 calculate D2E/DX2 analytically ! ! A49 A(17,22,23) 131.1018 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0037 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 165.8204 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -165.8308 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) -0.0066 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 3.7101 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 159.3484 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) -98.2754 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 169.4348 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -34.927 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) 67.4492 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,8) 34.9296 calculate D2E/DX2 analytically ! ! D12 D(1,3,9,10) -169.4362 calculate D2E/DX2 analytically ! ! D13 D(1,3,9,17) -67.4521 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,8) -159.3483 calculate D2E/DX2 analytically ! ! D15 D(4,3,9,10) -3.714 calculate D2E/DX2 analytically ! ! D16 D(4,3,9,17) 98.27 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,8) 32.8541 calculate D2E/DX2 analytically ! ! D18 D(1,5,7,11) 159.2035 calculate D2E/DX2 analytically ! ! D19 D(1,5,7,12) -85.6421 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,8) -170.5481 calculate D2E/DX2 analytically ! ! D21 D(6,5,7,11) -44.1987 calculate D2E/DX2 analytically ! ! D22 D(6,5,7,12) 70.9556 calculate D2E/DX2 analytically ! ! D23 D(16,5,7,8) -66.9946 calculate D2E/DX2 analytically ! ! D24 D(16,5,7,11) 59.3548 calculate D2E/DX2 analytically ! ! D25 D(16,5,7,12) 174.5092 calculate D2E/DX2 analytically ! ! D26 D(1,5,16,17) -57.8257 calculate D2E/DX2 analytically ! ! D27 D(1,5,16,18) 71.0387 calculate D2E/DX2 analytically ! ! D28 D(1,5,16,20) -168.9688 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,17) -179.0188 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,18) -50.1544 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,20) 69.8381 calculate D2E/DX2 analytically ! ! D32 D(7,5,16,17) 62.9769 calculate D2E/DX2 analytically ! ! D33 D(7,5,16,18) -168.1586 calculate D2E/DX2 analytically ! ! D34 D(7,5,16,20) -48.1662 calculate D2E/DX2 analytically ! ! D35 D(5,7,8,9) -0.0081 calculate D2E/DX2 analytically ! ! D36 D(5,7,8,13) 126.1999 calculate D2E/DX2 analytically ! ! D37 D(5,7,8,14) -117.0061 calculate D2E/DX2 analytically ! ! D38 D(11,7,8,9) -126.2166 calculate D2E/DX2 analytically ! ! D39 D(11,7,8,13) -0.0085 calculate D2E/DX2 analytically ! ! D40 D(11,7,8,14) 116.7854 calculate D2E/DX2 analytically ! ! D41 D(12,7,8,9) 116.9876 calculate D2E/DX2 analytically ! ! D42 D(12,7,8,13) -116.8044 calculate D2E/DX2 analytically ! ! D43 D(12,7,8,14) -0.0104 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,3) -32.8425 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,10) 170.5618 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,17) 67.0078 calculate D2E/DX2 analytically ! ! D47 D(13,8,9,3) -159.1919 calculate D2E/DX2 analytically ! ! D48 D(13,8,9,10) 44.2125 calculate D2E/DX2 analytically ! ! D49 D(13,8,9,17) -59.3416 calculate D2E/DX2 analytically ! ! D50 D(14,8,9,3) 85.6531 calculate D2E/DX2 analytically ! ! D51 D(14,8,9,10) -70.9425 calculate D2E/DX2 analytically ! ! D52 D(14,8,9,17) -174.4966 calculate D2E/DX2 analytically ! ! D53 D(3,9,17,16) 57.8592 calculate D2E/DX2 analytically ! ! D54 D(3,9,17,19) -71.0054 calculate D2E/DX2 analytically ! ! D55 D(3,9,17,22) 169.0037 calculate D2E/DX2 analytically ! ! D56 D(8,9,17,16) -62.9409 calculate D2E/DX2 analytically ! ! D57 D(8,9,17,19) 168.1945 calculate D2E/DX2 analytically ! ! D58 D(8,9,17,22) 48.2036 calculate D2E/DX2 analytically ! ! D59 D(10,9,17,16) 179.0565 calculate D2E/DX2 analytically ! ! D60 D(10,9,17,19) 50.1919 calculate D2E/DX2 analytically ! ! D61 D(10,9,17,22) -69.799 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,16) 6.7109 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) -174.3204 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,17) -6.719 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) 174.3077 calculate D2E/DX2 analytically ! ! D66 D(5,16,17,9) -0.0187 calculate D2E/DX2 analytically ! ! D67 D(5,16,17,19) 104.0961 calculate D2E/DX2 analytically ! ! D68 D(5,16,17,22) -102.9232 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,9) -104.1297 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) -0.0149 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,22) 152.9658 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,9) 102.8905 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) -152.9947 calculate D2E/DX2 analytically ! ! D74 D(20,16,17,22) -0.0139 calculate D2E/DX2 analytically ! ! D75 D(5,16,20,15) 106.6198 calculate D2E/DX2 analytically ! ! D76 D(5,16,20,21) -72.2223 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,15) -4.0226 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,21) 177.1352 calculate D2E/DX2 analytically ! ! D79 D(18,16,20,15) -159.1874 calculate D2E/DX2 analytically ! ! D80 D(18,16,20,21) 21.9705 calculate D2E/DX2 analytically ! ! D81 D(9,17,22,15) -106.5939 calculate D2E/DX2 analytically ! ! D82 D(9,17,22,23) 72.2533 calculate D2E/DX2 analytically ! ! D83 D(16,17,22,15) 4.0455 calculate D2E/DX2 analytically ! ! D84 D(16,17,22,23) -177.1072 calculate D2E/DX2 analytically ! ! D85 D(19,17,22,15) 159.2114 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) -21.9414 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169264 -0.747109 -0.689277 2 1 0 2.760866 -1.268604 -1.417083 3 6 0 2.134366 0.649914 -0.707790 4 1 0 2.699711 1.180876 -1.449487 5 6 0 1.236736 -1.424891 0.050958 6 1 0 1.137407 -2.489185 -0.053167 7 6 0 0.747928 -0.836146 1.362900 8 6 0 0.708821 0.722058 1.342178 9 6 0 1.168551 1.299629 0.014777 10 1 0 1.016219 2.354508 -0.117345 11 1 0 -0.203498 -1.254790 1.652246 12 1 0 1.460905 -1.153020 2.116551 13 1 0 -0.262643 1.099971 1.620790 14 1 0 1.404382 1.094152 2.086808 15 8 0 -2.143809 -0.143200 0.210548 16 6 0 -0.496739 -0.809038 -1.263244 17 6 0 -0.530819 0.563531 -1.281712 18 1 0 -0.145654 -1.444974 -2.039743 19 1 0 -0.210993 1.194988 -2.075189 20 6 0 -1.566835 -1.281467 -0.354182 21 8 0 -1.927343 -2.381707 -0.074212 22 6 0 -1.623839 1.006624 -0.385253 23 8 0 -2.038987 2.094739 -0.135192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073149 0.000000 3 C 1.397581 2.139231 0.000000 4 H 2.139256 2.450458 1.073150 0.000000 5 C 1.370017 2.121919 2.384586 3.343897 0.000000 6 H 2.122309 2.446570 3.358035 4.226092 1.073979 7 C 2.497910 3.459370 2.901437 3.973330 1.518797 8 C 2.901406 3.973304 2.497950 3.459415 2.560338 9 C 2.384587 3.343877 1.370048 2.121938 2.725613 10 H 3.358071 4.226115 2.122385 2.446662 3.789565 11 H 3.372013 4.267132 3.829265 4.897125 2.160400 12 H 2.922193 3.766938 3.417751 4.438281 2.095433 13 H 3.829137 4.896981 3.372015 4.267164 3.329780 14 H 3.417885 4.438459 2.922328 3.767065 3.243203 15 O 4.447133 5.288814 4.446927 5.288533 3.618879 16 C 2.727792 3.293456 3.059376 3.769846 2.260827 17 C 3.059282 3.769646 2.727648 3.293264 2.975581 18 H 2.769408 2.977695 3.370630 3.916579 2.506479 19 H 3.370180 3.915908 2.769042 2.977230 3.671537 20 C 3.788966 4.456334 4.189768 5.046408 2.836321 21 O 4.453360 5.002160 5.107801 5.999417 3.307954 22 C 4.189946 5.046481 3.788849 4.456012 3.779608 23 O 5.108081 5.999493 4.453343 5.001778 4.811737 6 7 8 9 10 6 H 0.000000 7 C 2.211216 0.000000 8 C 3.527429 1.558832 0.000000 9 C 3.789551 2.560448 1.518859 0.000000 10 H 4.845633 3.527517 2.211243 1.073979 0.000000 11 H 2.496035 1.078979 2.199181 3.329997 4.200737 12 H 2.568591 1.084774 2.163609 3.243210 4.182199 13 H 4.200513 2.199161 1.078974 2.160430 2.496090 14 H 4.182233 2.163568 1.084773 2.095507 2.568552 15 O 4.042223 3.189081 3.188536 3.618261 4.041267 16 C 2.637729 2.906297 3.253591 2.975400 3.689193 17 C 3.689360 3.253961 2.906310 2.260660 2.637551 18 H 2.585171 3.570314 4.106525 3.671653 4.413799 19 H 4.413603 4.106761 3.570451 2.506401 2.585282 20 C 2.976930 2.916300 3.474242 3.778957 4.466382 21 O 3.066706 3.407511 4.311483 4.810895 5.576572 22 C 4.467152 3.475215 2.916556 2.836074 2.976319 23 O 5.577506 4.312918 3.408420 3.308019 3.066282 11 12 13 14 15 11 H 0.000000 12 H 1.730946 0.000000 13 H 2.355714 2.879647 0.000000 14 H 2.879523 2.248080 1.730948 0.000000 15 O 2.660626 4.200779 2.659519 4.200126 0.000000 16 C 2.963911 3.920932 3.466521 4.296422 2.308299 17 C 3.467209 4.296708 2.963816 3.920904 2.308256 18 H 3.697337 4.465540 4.459813 5.087062 3.278879 19 H 4.460408 5.087147 3.697560 4.465627 3.278890 20 C 2.425933 3.910016 3.357480 4.519970 1.395518 21 O 2.687423 4.217741 4.215014 5.277500 2.266905 22 C 3.358982 4.520921 2.426061 3.910098 1.395508 23 O 4.217025 5.278971 2.688575 4.218442 2.266914 16 17 18 19 20 16 C 0.000000 17 C 1.373116 0.000000 18 H 1.063309 2.181068 0.000000 19 H 2.181061 1.063312 2.641009 0.000000 20 C 1.481448 2.310337 2.210793 3.306509 0.000000 21 O 2.435922 3.476027 2.813396 4.443255 1.191167 22 C 2.310379 1.481440 3.306464 2.210769 2.289012 23 O 3.476054 2.435914 4.443152 2.813309 3.416087 21 22 23 21 O 0.000000 22 C 3.416087 0.000000 23 O 4.478254 1.191164 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298083 -0.697638 -0.654858 2 1 0 2.852741 -1.223471 -1.408186 3 6 0 2.297442 0.699943 -0.654241 4 1 0 2.851655 1.226986 -1.407052 5 6 0 1.373284 -1.362428 0.106554 6 1 0 1.244151 -2.422446 -0.007972 7 6 0 0.941832 -0.779877 1.441181 8 6 0 0.940933 0.778955 1.441801 9 6 0 1.371908 1.363184 0.107682 10 1 0 1.241742 2.423186 -0.005823 11 1 0 -0.009917 -1.179003 1.755930 12 1 0 1.670602 -1.124397 2.167084 13 1 0 -0.011326 1.176710 1.756727 14 1 0 1.669186 1.123682 2.168123 15 8 0 -1.967362 -0.000606 0.392580 16 6 0 -0.385746 -0.686383 -1.142491 17 6 0 -0.386177 0.686733 -1.142172 18 1 0 -0.075825 -1.320054 -1.938127 19 1 0 -0.076442 1.320955 -1.937445 20 6 0 -1.437438 -1.144839 -0.205235 21 8 0 -1.816053 -2.239642 0.072137 22 6 0 -1.438358 1.144173 -0.204981 23 8 0 -1.817979 2.238611 0.072445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022640 0.9008780 0.6865812 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2857773591 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\maleic 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591241 A.U. after 1 cycles NFock= 1 Conv=0.85D-09 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.65D-10 2.78D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.26D-11 6.46D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.68D-13 2.58D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.37D-14 5.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 40 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.32D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.31D-02 9.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.89D-03 1.38D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 7.31D-05 1.65D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-06 1.30D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 6.25D-09 1.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.96D-11 1.12D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-13 7.00D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 471 with 72 vectors. Isotropic polarizability for W= 0.000000 96.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19367 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84842 -0.83772 -0.79470 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61489 -0.60935 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51783 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09589 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38937 0.40578 0.41113 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47681 0.49055 0.56540 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72614 0.83609 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90477 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01705 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07854 1.07983 1.10521 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16325 1.18562 1.21673 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26631 1.29433 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33761 1.34171 1.35386 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43183 1.50879 1.54291 Alpha virt. eigenvalues -- 1.60817 1.64329 1.70219 1.76961 1.77249 Alpha virt. eigenvalues -- 1.82422 1.88870 1.90565 1.93181 1.93627 Alpha virt. eigenvalues -- 1.96266 1.96586 2.00681 2.02862 2.09143 Alpha virt. eigenvalues -- 2.14249 2.16491 2.32316 2.43096 2.51574 Alpha virt. eigenvalues -- 2.63998 3.29733 3.57298 3.74202 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267134 0.404825 0.421968 -0.034946 0.441555 -0.036381 2 H 0.404825 0.422452 -0.034950 -0.001636 -0.036913 -0.002021 3 C 0.421968 -0.034950 5.267125 0.404823 -0.103384 0.003161 4 H -0.034946 -0.001636 0.404823 0.422450 0.002528 -0.000032 5 C 0.441555 -0.036913 -0.103384 0.002528 5.466157 0.397131 6 H -0.036381 -0.002021 0.003161 -0.000032 0.397131 0.415109 7 C -0.105608 0.001921 0.009932 -0.000001 0.263956 -0.033033 8 C 0.009932 -0.000001 -0.105604 0.001921 -0.063642 0.002203 9 C -0.103387 0.002528 0.441549 -0.036913 -0.041933 0.000028 10 H 0.003161 -0.000032 -0.036368 -0.002021 0.000028 0.000001 11 H 0.003845 -0.000026 -0.000265 0.000001 -0.042825 -0.000602 12 H -0.001972 -0.000026 0.000167 -0.000006 -0.053592 -0.000869 13 H -0.000265 0.000001 0.003844 -0.000026 0.002905 -0.000038 14 H 0.000166 -0.000006 -0.001969 -0.000026 0.003719 -0.000021 15 O -0.000014 0.000000 -0.000014 0.000000 -0.000440 0.000022 16 C -0.026781 0.000893 -0.030588 -0.000005 0.046080 -0.009905 17 C -0.030591 -0.000005 -0.026793 0.000892 -0.019619 0.000445 18 H -0.005091 0.000138 -0.000015 0.000000 -0.009590 0.000216 19 H -0.000014 0.000000 -0.005094 0.000138 0.000603 -0.000007 20 C 0.000027 -0.000020 0.000285 0.000002 -0.005672 0.000760 21 O 0.000031 0.000000 0.000002 0.000000 -0.000236 0.001404 22 C 0.000285 0.000002 0.000025 -0.000020 0.001196 -0.000021 23 O 0.000002 0.000000 0.000031 0.000000 0.000001 0.000000 7 8 9 10 11 12 1 C -0.105608 0.009932 -0.103387 0.003161 0.003845 -0.001972 2 H 0.001921 -0.000001 0.002528 -0.000032 -0.000026 -0.000026 3 C 0.009932 -0.105604 0.441549 -0.036368 -0.000265 0.000167 4 H -0.000001 0.001921 -0.036913 -0.002021 0.000001 -0.000006 5 C 0.263956 -0.063642 -0.041933 0.000028 -0.042825 -0.053592 6 H -0.033033 0.002203 0.000028 0.000001 -0.000602 -0.000869 7 C 5.494919 0.219285 -0.063620 0.002203 0.380054 0.396851 8 C 0.219285 5.494844 0.263983 -0.033032 -0.032872 -0.043395 9 C -0.063620 0.263983 5.466231 0.397116 0.002906 0.003717 10 H 0.002203 -0.033032 0.397116 0.415098 -0.000038 -0.000021 11 H 0.380054 -0.032872 0.002906 -0.000038 0.457506 -0.025165 12 H 0.396851 -0.043395 0.003717 -0.000021 -0.025165 0.472121 13 H -0.032878 0.380069 -0.042827 -0.000601 -0.004041 0.001859 14 H -0.043401 0.396831 -0.053576 -0.000870 0.001858 -0.006037 15 O 0.000843 0.000844 -0.000443 0.000022 0.000579 0.000026 16 C -0.015575 -0.002609 -0.019638 0.000446 -0.004775 0.001202 17 C -0.002602 -0.015585 0.046079 -0.009916 0.000570 -0.000019 18 H 0.000205 0.000012 0.000603 -0.000007 0.000034 0.000001 19 H 0.000012 0.000206 -0.009597 0.000216 -0.000008 0.000001 20 C -0.018077 0.002128 0.001198 -0.000021 0.002838 0.000034 21 O -0.002750 0.000035 0.000001 0.000000 0.003019 -0.000020 22 C 0.002129 -0.018046 -0.005689 0.000762 -0.000184 0.000004 23 O 0.000035 -0.002739 -0.000238 0.001408 -0.000009 0.000000 13 14 15 16 17 18 1 C -0.000265 0.000166 -0.000014 -0.026781 -0.030591 -0.005091 2 H 0.000001 -0.000006 0.000000 0.000893 -0.000005 0.000138 3 C 0.003844 -0.001969 -0.000014 -0.030588 -0.026793 -0.000015 4 H -0.000026 -0.000026 0.000000 -0.000005 0.000892 0.000000 5 C 0.002905 0.003719 -0.000440 0.046080 -0.019619 -0.009590 6 H -0.000038 -0.000021 0.000022 -0.009905 0.000445 0.000216 7 C -0.032878 -0.043401 0.000843 -0.015575 -0.002602 0.000205 8 C 0.380069 0.396831 0.000844 -0.002609 -0.015585 0.000012 9 C -0.042827 -0.053576 -0.000443 -0.019638 0.046079 0.000603 10 H -0.000601 -0.000870 0.000022 0.000446 -0.009916 -0.000007 11 H -0.004041 0.001858 0.000579 -0.004775 0.000570 0.000034 12 H 0.001859 -0.006037 0.000026 0.001202 -0.000019 0.000001 13 H 0.457517 -0.025161 0.000596 0.000573 -0.004774 -0.000008 14 H -0.025161 0.472130 0.000026 -0.000019 0.001202 0.000001 15 O 0.000596 0.000026 8.640018 -0.104365 -0.104344 0.001394 16 C 0.000573 -0.000019 -0.104365 5.966663 0.187442 0.395173 17 C -0.004774 0.001202 -0.104344 0.187442 5.966757 -0.024582 18 H -0.000008 0.000001 0.001394 0.395173 -0.024582 0.378443 19 H 0.000034 0.000001 0.001395 -0.024578 0.395166 -0.000122 20 C -0.000185 0.000004 0.185114 0.145250 -0.075646 -0.025842 21 O -0.000009 0.000000 -0.045014 -0.082094 0.003662 -0.000912 22 C 0.002822 0.000034 0.185061 -0.075608 0.145208 0.002257 23 O 0.002995 -0.000020 -0.045013 0.003663 -0.082098 -0.000003 19 20 21 22 23 1 C -0.000014 0.000027 0.000031 0.000285 0.000002 2 H 0.000000 -0.000020 0.000000 0.000002 0.000000 3 C -0.005094 0.000285 0.000002 0.000025 0.000031 4 H 0.000138 0.000002 0.000000 -0.000020 0.000000 5 C 0.000603 -0.005672 -0.000236 0.001196 0.000001 6 H -0.000007 0.000760 0.001404 -0.000021 0.000000 7 C 0.000012 -0.018077 -0.002750 0.002129 0.000035 8 C 0.000206 0.002128 0.000035 -0.018046 -0.002739 9 C -0.009597 0.001198 0.000001 -0.005689 -0.000238 10 H 0.000216 -0.000021 0.000000 0.000762 0.001408 11 H -0.000008 0.002838 0.003019 -0.000184 -0.000009 12 H 0.000001 0.000034 -0.000020 0.000004 0.000000 13 H 0.000034 -0.000185 -0.000009 0.002822 0.002995 14 H 0.000001 0.000004 0.000000 0.000034 -0.000020 15 O 0.001395 0.185114 -0.045014 0.185061 -0.045013 16 C -0.024578 0.145250 -0.082094 -0.075608 0.003663 17 C 0.395166 -0.075646 0.003662 0.145208 -0.082098 18 H -0.000122 -0.025842 -0.000912 0.002257 -0.000003 19 H 0.378453 0.002258 -0.000003 -0.025843 -0.000911 20 C 0.002258 4.406623 0.565216 -0.082162 -0.001273 21 O -0.000003 0.565216 8.142179 -0.001272 -0.000001 22 C -0.025843 -0.082162 -0.001272 4.406634 0.565267 23 O -0.000911 -0.001273 -0.000001 0.565267 8.142113 Mulliken charges: 1 1 C -0.207881 2 H 0.242876 3 C -0.207868 4 H 0.242876 5 C -0.248012 6 H 0.262449 7 C -0.454800 8 C -0.454766 9 C -0.248077 10 H 0.262466 11 H 0.257599 12 H 0.255137 13 H 0.257597 14 H 0.255135 15 O -0.716294 16 C -0.350845 17 C -0.350848 18 H 0.287693 19 H 0.287694 20 C 0.897158 21 O -0.583237 22 C 0.897156 23 O -0.583208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034995 3 C 0.035008 5 C 0.014438 7 C 0.057935 8 C 0.057966 9 C 0.014389 15 O -0.716294 16 C -0.063152 17 C -0.063155 20 C 0.897158 21 O -0.583237 22 C 0.897156 23 O -0.583208 APT charges: 1 1 C -0.094319 2 H 0.058603 3 C -0.094200 4 H 0.058606 5 C -0.059579 6 H 0.038196 7 C 0.049059 8 C 0.049079 9 C -0.059759 10 H 0.038232 11 H 0.028696 12 H 0.008255 13 H 0.028689 14 H 0.008262 15 O -0.869351 16 C -0.090308 17 C -0.090160 18 H 0.039266 19 H 0.039250 20 C 1.222279 21 O -0.765541 22 C 1.222278 23 O -0.765531 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035716 3 C -0.035594 5 C -0.021383 7 C 0.086009 8 C 0.086029 9 C -0.021527 15 O -0.869351 16 C -0.051042 17 C -0.050910 20 C 1.222279 21 O -0.765541 22 C 1.222278 23 O -0.765531 Electronic spatial extent (au): = 1847.5052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5115 Y= 0.0021 Z= -2.2073 Tot= 5.9371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0086 YY= -84.6382 ZZ= -70.1067 XY= 0.0009 XZ= 2.0897 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7574 YY= -4.3870 ZZ= 10.1444 XY= 0.0009 XZ= 2.0897 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5704 YYY= 0.0309 ZZZ= 1.6729 XYY= 30.7256 XXY= -0.0265 XXZ= -14.3774 XZZ= 0.5397 YZZ= -0.0031 YYZ= -5.9678 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.6226 YYYY= -857.6248 ZZZZ= -408.7450 XXXY= 0.0476 XXXZ= -12.8959 YYYX= -0.0171 YYYZ= -0.0056 ZZZX= -7.5783 ZZZY= 0.0065 XXYY= -375.4262 XXZZ= -245.9278 YYZZ= -186.0750 XXYZ= -0.0153 YYXZ= -0.9426 ZZXY= -0.0041 N-N= 8.242857773591D+02 E-N=-3.065692709749D+03 KE= 6.044421564648D+02 Exact polarizability: 102.628 -0.006 111.381 -5.204 0.002 74.905 Approx polarizability: 99.853 -0.008 122.585 -7.899 0.006 70.674 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 --- -647.4533 -1.1340 -0.6263 -0.0005 0.0004 0.0005 Low frequencies --- 0.9090 42.3630 131.4065 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9149505 19.1502858 8.9236241 Diagonal vibrational hyperpolarizability: 322.6785988 0.0347378 -9.9938518 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 -- -647.4533 42.3630 131.4065 Red. masses -- 7.8752 4.4547 6.9181 Frc consts -- 1.9451 0.0047 0.0704 IR Inten -- 67.5189 0.5151 0.0050 Raman Activ -- 123.0352 0.4900 3.1643 Depolar (P) -- 0.5615 0.7500 0.7500 Depolar (U) -- 0.7192 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.04 -0.05 -0.09 0.07 0.10 0.14 0.04 2 1 -0.21 0.00 -0.15 -0.07 -0.19 0.12 0.18 0.18 0.07 3 6 -0.04 0.10 0.04 0.05 -0.09 -0.07 -0.10 0.14 -0.04 4 1 -0.21 0.00 -0.15 0.07 -0.19 -0.12 -0.18 0.18 -0.07 5 6 0.33 -0.09 0.17 -0.11 0.04 0.11 0.19 0.04 0.06 6 1 0.13 -0.06 0.07 -0.17 0.04 0.20 0.35 0.02 0.09 7 6 0.01 0.00 0.00 -0.11 0.19 0.05 0.04 0.03 0.01 8 6 0.01 0.00 0.00 0.11 0.19 -0.05 -0.04 0.03 -0.01 9 6 0.33 0.09 0.17 0.11 0.04 -0.11 -0.19 0.04 -0.06 10 1 0.13 0.06 0.07 0.17 0.04 -0.20 -0.35 0.02 -0.09 11 1 -0.02 -0.01 -0.10 -0.18 0.34 0.03 0.03 -0.01 -0.07 12 1 -0.10 0.03 0.13 -0.19 0.14 0.11 -0.01 0.08 0.09 13 1 -0.02 0.01 -0.10 0.18 0.35 -0.02 -0.03 -0.01 0.07 14 1 -0.10 -0.03 0.13 0.19 0.14 -0.11 0.01 0.08 -0.09 15 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 16 6 -0.29 0.11 -0.23 0.02 0.02 -0.03 -0.02 -0.15 0.04 17 6 -0.29 -0.11 -0.23 -0.02 0.02 0.03 0.02 -0.15 -0.04 18 1 0.21 -0.04 0.10 0.05 0.07 -0.04 0.00 -0.20 0.08 19 1 0.21 0.04 0.10 -0.05 0.07 0.04 0.00 -0.20 -0.08 20 6 -0.03 0.01 0.00 0.00 -0.05 -0.08 -0.11 -0.06 -0.02 21 8 0.02 0.00 0.00 -0.01 -0.07 -0.18 -0.32 -0.01 -0.11 22 6 -0.03 -0.01 0.00 0.00 -0.05 0.08 0.11 -0.06 0.02 23 8 0.02 0.00 0.00 0.01 -0.07 0.18 0.32 -0.01 0.11 4 5 6 A A A Frequencies -- 155.0323 192.5968 230.1026 Red. masses -- 8.9830 13.6518 5.5488 Frc consts -- 0.1272 0.2984 0.1731 IR Inten -- 6.3345 0.2318 0.8702 Raman Activ -- 1.5746 0.1580 2.2010 Depolar (P) -- 0.4317 0.7497 0.7500 Depolar (U) -- 0.6031 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.05 -0.07 0.00 0.03 0.10 -0.10 0.09 2 1 0.07 0.00 -0.08 -0.05 0.00 0.04 0.16 -0.12 0.15 3 6 0.12 0.00 -0.05 -0.07 0.00 0.03 -0.10 -0.10 -0.09 4 1 0.07 0.00 -0.08 -0.05 0.00 0.04 -0.16 -0.12 -0.15 5 6 0.18 0.00 0.02 -0.08 0.00 0.01 0.23 -0.13 0.19 6 1 0.20 -0.01 0.04 -0.08 0.00 0.00 0.25 -0.14 0.22 7 6 0.23 0.00 0.03 -0.12 0.00 0.00 0.08 -0.05 0.09 8 6 0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 -0.05 -0.09 9 6 0.18 0.00 0.02 -0.08 0.00 0.01 -0.23 -0.13 -0.19 10 1 0.20 0.01 0.04 -0.08 0.00 0.00 -0.25 -0.14 -0.23 11 1 0.22 0.02 0.04 -0.12 0.02 0.01 0.09 -0.13 0.04 12 1 0.24 -0.01 0.02 -0.12 0.00 0.00 0.05 0.10 0.20 13 1 0.22 -0.02 0.04 -0.12 -0.02 0.01 -0.09 -0.13 -0.04 14 1 0.24 0.01 0.02 -0.12 0.00 0.00 -0.05 0.10 -0.20 15 8 -0.11 0.00 0.04 0.60 0.00 0.50 0.00 0.05 0.00 16 6 0.05 0.00 0.19 -0.02 0.00 -0.10 -0.04 0.12 -0.06 17 6 0.05 0.00 0.19 -0.02 0.00 -0.10 0.04 0.12 0.06 18 1 0.05 0.01 0.17 -0.09 0.00 -0.13 0.08 0.15 -0.02 19 1 0.05 -0.02 0.17 -0.09 0.00 -0.13 -0.08 0.15 0.02 20 6 -0.12 0.01 0.03 0.13 0.01 0.04 0.04 0.07 -0.06 21 8 -0.33 0.02 -0.20 -0.15 0.04 -0.23 0.10 0.05 -0.06 22 6 -0.12 -0.01 0.03 0.13 -0.01 0.04 -0.04 0.07 0.06 23 8 -0.33 -0.02 -0.19 -0.15 -0.04 -0.23 -0.10 0.05 0.06 7 8 9 A A A Frequencies -- 263.2512 265.1915 403.2662 Red. masses -- 1.9060 3.7393 3.4714 Frc consts -- 0.0778 0.1549 0.3326 IR Inten -- 0.0142 3.6750 5.7759 Raman Activ -- 0.7881 4.9280 12.1981 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.04 0.21 0.00 0.08 0.08 0.00 0.13 2 1 -0.11 -0.04 -0.08 0.39 0.00 0.21 0.21 0.01 0.22 3 6 0.05 -0.04 0.04 0.21 0.00 0.08 0.08 0.00 0.13 4 1 0.11 -0.04 0.09 0.39 0.00 0.21 0.21 -0.01 0.22 5 6 -0.04 0.00 -0.01 0.07 0.00 -0.09 -0.10 0.02 -0.04 6 1 -0.10 0.01 0.01 0.10 -0.01 -0.11 -0.16 0.03 -0.08 7 6 0.16 0.03 0.05 -0.14 0.00 -0.16 0.15 -0.01 0.05 8 6 -0.16 0.03 -0.05 -0.14 0.00 -0.16 0.15 0.01 0.05 9 6 0.04 0.00 0.01 0.07 0.00 -0.09 -0.10 -0.02 -0.04 10 1 0.10 0.01 -0.01 0.10 0.01 -0.11 -0.16 -0.03 -0.08 11 1 0.30 -0.12 0.29 -0.16 -0.01 -0.27 0.20 0.00 0.25 12 1 0.41 0.23 -0.11 -0.24 0.02 -0.05 0.32 -0.01 -0.13 13 1 -0.30 -0.13 -0.29 -0.16 0.01 -0.27 0.20 0.00 0.25 14 1 -0.41 0.23 0.11 -0.24 -0.02 -0.05 0.32 0.01 -0.13 15 8 0.00 -0.01 0.00 -0.01 0.00 0.05 0.05 0.00 -0.04 16 6 0.02 0.00 0.02 -0.03 0.00 0.02 -0.09 -0.01 -0.15 17 6 -0.02 0.00 -0.02 -0.03 0.00 0.02 -0.09 0.01 -0.15 18 1 0.00 0.00 0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 19 1 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 20 6 0.00 0.00 0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 21 8 -0.03 0.00 -0.05 -0.05 0.02 0.07 -0.06 0.04 0.07 22 6 0.00 0.00 -0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 23 8 0.03 0.00 0.05 -0.05 -0.02 0.07 -0.06 -0.04 0.07 10 11 12 A A A Frequencies -- 436.1757 483.8040 588.0830 Red. masses -- 8.3170 6.0042 4.1031 Frc consts -- 0.9323 0.8280 0.8361 IR Inten -- 11.0901 0.3508 0.2499 Raman Activ -- 1.5548 10.4158 5.7859 Depolar (P) -- 0.7479 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.10 0.02 0.02 0.08 -0.20 0.14 0.00 2 1 -0.20 -0.01 -0.18 0.05 -0.03 0.13 -0.47 0.06 -0.14 3 6 -0.07 -0.01 -0.10 -0.02 0.02 -0.08 0.20 0.14 0.00 4 1 -0.20 0.01 -0.18 -0.05 -0.03 -0.13 0.47 0.06 0.14 5 6 0.07 0.00 0.06 -0.05 0.00 0.02 -0.02 0.03 0.15 6 1 0.15 -0.02 0.12 0.03 -0.01 -0.03 0.03 0.05 -0.07 7 6 -0.07 0.01 0.02 -0.03 -0.11 0.04 -0.03 -0.15 0.16 8 6 -0.07 -0.01 0.02 0.03 -0.11 -0.04 0.03 -0.15 -0.16 9 6 0.07 0.00 0.06 0.05 0.00 -0.02 0.02 0.03 -0.15 10 1 0.15 0.02 0.12 -0.03 -0.01 0.03 -0.03 0.05 0.07 11 1 -0.11 0.00 -0.11 -0.06 -0.06 0.03 -0.08 -0.09 0.11 12 1 -0.17 -0.01 0.12 -0.06 -0.12 0.06 -0.09 -0.09 0.25 13 1 -0.11 0.00 -0.11 0.06 -0.06 -0.03 0.08 -0.09 -0.11 14 1 -0.17 0.01 0.12 0.06 -0.12 -0.06 0.09 -0.09 -0.25 15 8 0.19 0.00 -0.22 0.00 0.06 0.00 0.00 -0.03 0.00 16 6 0.18 -0.03 -0.07 0.24 -0.04 0.27 -0.02 0.03 -0.02 17 6 0.18 0.03 -0.07 -0.24 -0.04 -0.27 0.02 0.03 0.02 18 1 0.23 0.01 -0.07 0.21 -0.19 0.38 0.04 0.06 -0.02 19 1 0.23 -0.01 -0.08 -0.21 -0.19 -0.38 -0.04 0.06 0.02 20 6 0.07 0.01 -0.08 0.13 0.07 0.14 -0.02 -0.02 -0.01 21 8 -0.22 0.20 0.24 0.03 0.04 -0.14 -0.02 -0.02 0.03 22 6 0.07 -0.01 -0.08 -0.13 0.07 -0.14 0.02 -0.02 0.01 23 8 -0.22 -0.20 0.24 -0.03 0.04 0.14 0.02 -0.02 -0.03 13 14 15 A A A Frequencies -- 619.3950 635.2638 648.8603 Red. masses -- 3.0791 5.8160 4.5377 Frc consts -- 0.6960 1.3829 1.1256 IR Inten -- 0.5119 0.0775 11.1485 Raman Activ -- 3.9459 16.4134 1.2359 Depolar (P) -- 0.7500 0.2757 0.7500 Depolar (U) -- 0.8571 0.4322 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.18 0.15 0.04 -0.18 -0.03 -0.06 -0.12 2 1 0.28 -0.06 0.39 0.08 -0.20 -0.06 -0.13 0.01 -0.25 3 6 -0.09 0.04 -0.18 0.15 -0.03 -0.18 0.03 -0.06 0.12 4 1 -0.28 -0.06 -0.39 0.08 0.20 -0.06 0.13 0.01 0.25 5 6 -0.12 0.04 -0.02 0.03 0.30 0.02 0.08 -0.04 0.00 6 1 -0.02 0.03 -0.05 0.10 0.28 0.14 -0.02 -0.03 0.03 7 6 0.00 -0.07 0.04 -0.07 0.06 0.20 0.01 0.05 -0.03 8 6 0.00 -0.07 -0.04 -0.07 -0.06 0.20 -0.01 0.05 0.03 9 6 0.12 0.04 0.02 0.03 -0.30 0.02 -0.08 -0.04 0.00 10 1 0.02 0.03 0.05 0.10 -0.28 0.14 0.02 -0.03 -0.03 11 1 0.07 -0.10 0.22 -0.11 -0.02 -0.05 -0.04 0.07 -0.16 12 1 0.18 -0.04 -0.12 -0.16 -0.12 0.22 -0.12 0.02 0.08 13 1 -0.07 -0.10 -0.22 -0.11 0.02 -0.05 0.04 0.07 0.16 14 1 -0.18 -0.04 0.12 -0.16 0.12 0.22 0.12 0.02 -0.08 15 8 0.00 -0.06 0.00 0.03 0.00 0.03 0.00 -0.10 0.00 16 6 0.05 0.07 -0.05 -0.06 -0.02 -0.05 0.20 0.12 -0.01 17 6 -0.05 0.07 0.05 -0.06 0.02 -0.05 -0.20 0.12 0.01 18 1 0.11 0.19 -0.13 -0.12 0.00 -0.10 0.36 0.28 -0.08 19 1 -0.11 0.19 0.13 -0.12 0.00 -0.10 -0.36 0.28 0.08 20 6 0.01 -0.05 -0.06 -0.06 -0.05 -0.05 0.15 -0.09 -0.05 21 8 -0.06 0.01 0.07 0.01 -0.07 0.01 -0.12 0.05 0.09 22 6 -0.01 -0.05 0.06 -0.06 0.05 -0.05 -0.15 -0.09 0.05 23 8 0.06 0.01 -0.07 0.01 0.07 0.02 0.12 0.05 -0.09 16 17 18 A A A Frequencies -- 685.7705 791.5225 810.3957 Red. masses -- 10.5926 8.3409 3.4237 Frc consts -- 2.9350 3.0789 1.3248 IR Inten -- 1.7435 20.7619 3.5207 Raman Activ -- 10.3099 0.4406 5.9761 Depolar (P) -- 0.1273 0.7500 0.3475 Depolar (U) -- 0.2259 0.8571 0.5157 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 0.04 -0.03 -0.01 -0.05 0.02 -0.03 2 1 -0.03 -0.06 -0.04 0.06 -0.01 -0.01 0.30 0.00 0.25 3 6 0.05 0.00 -0.03 -0.04 -0.03 0.01 -0.05 -0.02 -0.03 4 1 -0.03 0.06 -0.04 -0.07 -0.01 0.01 0.30 0.00 0.25 5 6 -0.02 0.11 -0.01 0.04 0.00 0.00 0.01 -0.06 0.02 6 1 -0.13 0.13 -0.05 -0.11 0.03 -0.06 0.37 -0.14 0.25 7 6 -0.02 0.02 0.05 0.01 0.00 -0.01 0.03 0.01 0.00 8 6 -0.02 -0.02 0.05 -0.01 0.00 0.01 0.03 -0.01 0.00 9 6 -0.02 -0.11 -0.01 -0.04 0.00 0.00 0.01 0.06 0.02 10 1 -0.13 -0.13 -0.05 0.11 0.03 0.06 0.37 0.14 0.25 11 1 0.00 -0.06 0.04 -0.01 0.01 -0.09 -0.02 0.09 -0.07 12 1 0.01 -0.01 0.01 -0.07 -0.01 0.05 -0.04 -0.05 0.04 13 1 0.00 0.06 0.04 0.01 0.01 0.09 -0.02 -0.09 -0.07 14 1 0.01 0.01 0.01 0.07 -0.01 -0.05 -0.04 0.05 0.04 15 8 -0.21 0.00 0.13 0.00 -0.03 0.00 0.04 0.00 0.13 16 6 0.00 0.05 -0.05 -0.12 0.35 0.15 0.04 -0.03 0.02 17 6 0.00 -0.05 -0.05 0.12 0.35 -0.15 0.04 0.03 0.02 18 1 -0.20 -0.21 0.08 -0.03 0.30 0.24 0.06 -0.03 0.03 19 1 -0.20 0.21 0.08 0.03 0.30 -0.24 0.06 0.03 0.03 20 6 0.03 0.36 0.06 -0.13 -0.04 0.28 -0.20 0.05 -0.19 21 8 0.10 0.39 -0.09 -0.08 -0.21 0.01 0.06 0.02 0.04 22 6 0.03 -0.36 0.06 0.13 -0.04 -0.28 -0.20 -0.05 -0.19 23 8 0.10 -0.39 -0.09 0.08 -0.21 -0.01 0.06 -0.02 0.04 19 20 21 A A A Frequencies -- 819.3683 847.7787 861.2959 Red. masses -- 1.4501 6.5402 3.5395 Frc consts -- 0.5736 2.7695 1.5470 IR Inten -- 131.1640 1.6526 12.2310 Raman Activ -- 7.8661 10.2401 16.5669 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3615 0.8571 0.0436 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.05 -0.04 0.04 0.02 -0.07 0.01 0.04 2 1 -0.31 0.04 -0.25 0.05 0.01 0.11 0.05 -0.11 0.21 3 6 0.04 0.02 0.05 0.04 0.04 -0.02 -0.07 -0.01 0.04 4 1 -0.31 -0.04 -0.25 -0.05 0.01 -0.11 0.05 0.11 0.21 5 6 -0.01 0.04 0.01 -0.02 -0.04 -0.01 -0.03 0.14 0.10 6 1 -0.37 0.12 -0.21 0.16 -0.07 0.04 0.07 0.11 0.40 7 6 0.02 0.00 -0.04 -0.04 0.01 0.00 0.05 0.21 -0.17 8 6 0.02 0.00 -0.04 0.04 0.01 0.00 0.05 -0.21 -0.17 9 6 -0.01 -0.04 0.01 0.02 -0.04 0.01 -0.03 -0.14 0.10 10 1 -0.37 -0.12 -0.21 -0.16 -0.07 -0.04 0.07 -0.11 0.40 11 1 -0.02 0.05 -0.10 0.00 0.04 0.16 0.08 0.21 -0.09 12 1 -0.04 -0.01 0.02 0.04 0.01 -0.08 0.06 0.17 -0.19 13 1 -0.02 -0.05 -0.10 0.00 0.04 -0.16 0.09 -0.21 -0.09 14 1 -0.04 0.01 0.02 -0.04 0.01 0.08 0.06 -0.17 -0.20 15 8 0.03 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 16 6 0.02 0.02 0.03 -0.14 -0.02 -0.17 -0.02 0.01 0.00 17 6 0.02 -0.02 0.03 0.14 -0.02 0.17 -0.02 -0.01 0.00 18 1 0.29 -0.01 0.16 -0.33 -0.03 -0.25 0.10 -0.03 0.09 19 1 0.29 0.01 0.16 0.33 -0.03 0.25 0.10 0.03 0.09 20 6 -0.07 0.01 -0.06 0.33 -0.03 0.26 0.03 0.00 0.02 21 8 0.01 0.00 0.02 -0.07 0.04 -0.07 -0.01 0.00 -0.01 22 6 -0.07 -0.01 -0.06 -0.33 -0.03 -0.26 0.03 0.00 0.02 23 8 0.01 0.00 0.02 0.07 0.04 0.07 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 897.2798 926.2437 937.8598 Red. masses -- 1.1942 7.1348 1.7700 Frc consts -- 0.5665 3.6065 0.9173 IR Inten -- 4.4092 1.1639 0.9688 Raman Activ -- 10.1543 4.0370 16.0217 Depolar (P) -- 0.4460 0.5378 0.7500 Depolar (U) -- 0.6168 0.6995 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.08 0.05 -0.02 2 1 0.05 -0.06 0.05 0.19 -0.03 0.13 0.16 0.06 0.14 3 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.08 0.05 0.02 4 1 0.05 0.06 0.05 0.19 0.03 0.13 -0.16 0.06 -0.14 5 6 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.03 -0.12 -0.05 6 1 0.04 0.02 -0.01 -0.09 0.01 -0.07 0.50 -0.21 0.20 7 6 -0.07 -0.02 0.00 0.03 -0.01 0.02 -0.04 0.04 0.01 8 6 -0.07 0.02 0.00 0.03 0.01 0.02 0.04 0.04 -0.01 9 6 0.01 -0.02 0.00 -0.01 0.01 -0.03 0.03 -0.12 0.04 10 1 0.04 -0.02 0.00 -0.08 -0.01 -0.07 -0.50 -0.21 -0.20 11 1 0.15 -0.34 0.28 -0.07 0.11 -0.11 -0.01 0.09 0.17 12 1 0.27 0.26 -0.21 -0.11 -0.14 0.10 0.06 0.09 -0.07 13 1 0.15 0.34 0.28 -0.07 -0.11 -0.11 0.01 0.09 -0.17 14 1 0.27 -0.26 -0.21 -0.11 0.14 0.10 -0.06 0.09 0.07 15 8 0.02 0.00 0.00 0.28 0.00 -0.27 0.00 0.01 0.00 16 6 -0.01 0.02 0.02 -0.27 0.03 0.28 0.05 0.02 0.01 17 6 -0.01 -0.02 0.02 -0.27 -0.03 0.28 -0.05 0.02 -0.01 18 1 0.24 -0.02 0.16 -0.15 0.14 0.27 -0.09 0.09 -0.10 19 1 0.24 0.02 0.16 -0.15 -0.14 0.27 0.09 0.09 0.10 20 6 -0.01 0.00 -0.01 0.01 0.06 -0.06 -0.05 0.01 0.00 21 8 0.00 0.00 0.00 0.05 0.09 -0.03 0.01 -0.01 0.00 22 6 -0.01 0.00 -0.01 0.01 -0.06 -0.06 0.05 0.01 0.00 23 8 0.00 0.00 0.00 0.05 -0.09 -0.03 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 952.8049 973.9060 1009.9115 Red. masses -- 2.3854 1.2461 7.6760 Frc consts -- 1.2759 0.6963 4.6127 IR Inten -- 3.4034 21.5748 101.6731 Raman Activ -- 1.4825 23.2969 0.1508 Depolar (P) -- 0.7500 0.5496 0.7500 Depolar (U) -- 0.8571 0.7093 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.04 0.03 0.02 0.04 0.01 -0.01 0.01 2 1 -0.12 -0.20 0.16 -0.27 0.07 -0.21 -0.09 -0.03 -0.05 3 6 0.10 -0.01 -0.04 0.03 -0.02 0.04 -0.01 -0.01 -0.01 4 1 0.12 -0.20 -0.16 -0.27 -0.07 -0.21 0.09 -0.03 0.05 5 6 0.00 0.07 0.09 0.02 0.01 0.04 0.00 0.03 0.02 6 1 0.22 0.02 0.33 0.09 0.00 0.07 -0.05 0.04 -0.01 7 6 0.03 -0.02 -0.19 -0.02 0.00 -0.04 0.01 -0.01 -0.01 8 6 -0.03 -0.02 0.19 -0.02 0.00 -0.04 -0.01 -0.01 0.01 9 6 0.00 0.07 -0.09 0.02 -0.01 0.04 0.00 0.03 -0.02 10 1 -0.22 0.02 -0.33 0.09 0.00 0.07 0.05 0.04 0.01 11 1 0.11 -0.21 -0.18 0.07 -0.14 0.05 0.01 -0.02 -0.03 12 1 0.08 -0.12 -0.28 0.09 0.16 -0.06 -0.01 -0.03 0.00 13 1 -0.11 -0.21 0.18 0.07 0.14 0.05 -0.01 -0.02 0.03 14 1 -0.08 -0.12 0.28 0.09 -0.16 -0.06 0.01 -0.03 0.00 15 8 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 0.55 0.00 16 6 -0.01 0.01 0.01 0.00 -0.02 0.03 0.14 -0.04 -0.14 17 6 0.01 0.01 -0.01 0.00 0.02 0.03 -0.14 -0.04 0.14 18 1 0.07 -0.02 0.06 -0.46 0.09 -0.26 0.27 0.25 -0.33 19 1 -0.07 -0.02 -0.06 -0.46 -0.09 -0.26 -0.27 0.25 0.33 20 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.00 -0.12 0.04 21 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 -0.02 22 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 -0.12 -0.04 23 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 0.02 28 29 30 A A A Frequencies -- 1066.0917 1067.3570 1097.1575 Red. masses -- 2.6867 1.7612 2.2156 Frc consts -- 1.7991 1.1821 1.5714 IR Inten -- 7.2017 4.7212 22.3310 Raman Activ -- 10.1424 14.9297 2.8584 Depolar (P) -- 0.2236 0.7500 0.7500 Depolar (U) -- 0.3655 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 0.08 -0.02 0.04 0.04 0.02 0.05 0.15 2 1 -0.11 0.13 0.07 -0.07 0.07 -0.03 -0.46 0.12 -0.26 3 6 -0.08 -0.12 0.08 0.02 0.04 -0.04 -0.02 0.05 -0.15 4 1 -0.11 -0.13 0.07 0.07 0.07 0.03 0.46 0.12 0.26 5 6 0.01 0.14 -0.01 0.00 -0.07 -0.02 0.01 -0.11 0.02 6 1 0.43 0.10 -0.13 -0.03 -0.05 -0.13 -0.18 -0.06 -0.19 7 6 0.04 -0.16 -0.05 -0.04 0.03 -0.03 0.02 0.04 -0.08 8 6 0.04 0.16 -0.05 0.04 0.03 0.03 -0.02 0.04 0.08 9 6 0.01 -0.14 -0.01 0.00 -0.07 0.02 -0.01 -0.11 -0.02 10 1 0.43 -0.10 -0.13 0.03 -0.05 0.13 0.18 -0.07 0.19 11 1 0.00 -0.20 -0.22 0.01 0.05 0.17 0.03 0.05 -0.03 12 1 -0.02 -0.25 -0.02 0.09 0.07 -0.14 0.00 0.07 -0.05 13 1 0.00 0.20 -0.22 -0.01 0.05 -0.17 -0.03 0.05 0.03 14 1 -0.03 0.25 -0.02 -0.09 0.07 0.14 0.00 0.07 0.05 15 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 -0.04 0.00 16 6 -0.02 -0.01 -0.01 -0.09 0.03 0.03 0.05 -0.01 -0.01 17 6 -0.02 0.01 -0.01 0.09 0.03 -0.03 -0.05 -0.01 0.01 18 1 0.09 -0.09 0.10 0.41 -0.18 0.41 -0.14 0.10 -0.18 19 1 0.09 0.09 0.10 -0.41 -0.18 -0.41 0.14 0.10 0.18 20 6 0.01 0.00 0.02 0.06 -0.05 -0.07 -0.04 0.03 0.03 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.01 0.00 0.02 -0.06 -0.05 0.07 0.04 0.03 -0.03 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1116.5053 1149.1087 1161.0429 Red. masses -- 1.4135 1.5520 2.1296 Frc consts -- 1.0382 1.2074 1.6914 IR Inten -- 2.4881 0.1702 27.5844 Raman Activ -- 2.0269 0.2580 0.7469 Depolar (P) -- 0.6959 0.7500 0.7499 Depolar (U) -- 0.8207 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.04 -0.09 0.04 0.00 0.03 -0.02 -0.03 2 1 -0.23 0.14 -0.27 0.30 -0.03 0.34 -0.02 0.03 -0.11 3 6 0.05 -0.01 0.04 0.09 0.04 0.00 -0.03 -0.02 0.03 4 1 -0.23 -0.14 -0.27 -0.30 -0.03 -0.34 0.02 0.03 0.11 5 6 -0.04 -0.03 -0.07 0.01 -0.06 0.00 0.02 0.02 0.02 6 1 0.39 -0.11 0.15 -0.28 0.00 -0.20 -0.01 0.02 0.04 7 6 -0.02 0.06 0.03 0.08 0.02 -0.02 -0.09 -0.01 0.00 8 6 -0.02 -0.06 0.03 -0.08 0.02 0.02 0.09 -0.01 0.00 9 6 -0.04 0.03 -0.07 -0.01 -0.06 0.00 -0.02 0.02 -0.02 10 1 0.39 0.11 0.15 0.28 0.00 0.20 0.01 0.02 -0.04 11 1 -0.03 0.15 0.11 0.00 0.07 -0.21 0.02 -0.09 0.23 12 1 0.01 -0.01 -0.03 -0.12 -0.01 0.16 0.13 0.05 -0.18 13 1 -0.03 -0.15 0.11 0.00 0.07 0.21 -0.02 -0.09 -0.23 14 1 0.01 0.01 -0.03 0.12 -0.01 -0.16 -0.13 0.05 0.18 15 8 0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.07 0.00 16 6 -0.02 -0.02 -0.01 0.01 -0.02 -0.04 0.03 -0.04 -0.10 17 6 -0.03 0.02 -0.01 -0.01 -0.02 0.04 -0.03 -0.04 0.10 18 1 0.14 -0.22 0.21 0.23 0.00 0.03 0.57 0.07 0.03 19 1 0.14 0.22 0.21 -0.23 0.00 -0.03 -0.57 0.07 -0.03 20 6 0.00 0.01 0.02 -0.02 0.02 0.03 -0.08 0.08 0.10 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 22 6 0.00 -0.01 0.02 0.02 0.02 -0.03 0.08 0.08 -0.10 23 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1166.1558 1182.1343 1189.0944 Red. masses -- 1.5245 1.5741 1.6791 Frc consts -- 1.2215 1.2960 1.3988 IR Inten -- 27.6681 15.4180 2.5794 Raman Activ -- 29.1473 1.6045 8.9120 Depolar (P) -- 0.2225 0.7500 0.4795 Depolar (U) -- 0.3641 0.8571 0.6482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.03 0.03 -0.02 0.05 0.06 -0.10 -0.01 2 1 -0.01 0.14 -0.03 -0.20 0.02 -0.14 -0.19 -0.33 -0.04 3 6 -0.02 -0.04 0.03 -0.03 -0.02 -0.05 0.06 0.10 -0.01 4 1 -0.01 -0.14 -0.03 0.19 0.02 0.14 -0.19 0.33 -0.04 5 6 0.02 0.01 -0.05 -0.07 0.01 -0.07 -0.07 0.00 0.02 6 1 0.16 0.01 -0.14 0.34 -0.07 0.20 0.13 -0.07 0.38 7 6 -0.01 0.05 0.03 0.10 0.00 0.03 0.01 -0.09 -0.03 8 6 -0.01 -0.05 0.03 -0.10 0.00 -0.03 0.01 0.09 -0.03 9 6 0.02 -0.01 -0.05 0.07 0.01 0.07 -0.07 0.00 0.02 10 1 0.16 -0.01 -0.14 -0.34 -0.07 -0.20 0.14 0.07 0.38 11 1 -0.01 0.10 0.08 -0.04 0.11 -0.24 -0.01 -0.04 -0.04 12 1 0.02 0.02 -0.02 -0.16 -0.09 0.23 0.01 -0.24 -0.09 13 1 -0.01 -0.10 0.08 0.04 0.11 0.24 -0.01 0.04 -0.04 14 1 0.02 -0.02 -0.02 0.16 -0.09 -0.23 0.01 0.24 -0.09 15 8 -0.04 0.00 0.04 0.00 -0.01 0.00 -0.02 0.00 0.02 16 6 -0.02 0.08 0.03 -0.03 0.00 -0.04 -0.02 0.03 0.01 17 6 -0.02 -0.08 0.03 0.03 0.00 0.04 -0.02 -0.03 0.01 18 1 0.20 0.54 -0.24 0.28 -0.04 0.12 0.13 0.24 -0.09 19 1 0.20 -0.54 -0.24 -0.28 -0.04 -0.12 0.14 -0.24 -0.09 20 6 0.04 -0.02 -0.04 0.00 0.01 0.02 0.02 -0.01 -0.01 21 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 22 6 0.04 0.02 -0.04 0.00 0.01 -0.02 0.02 0.01 -0.01 23 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1294.3603 1303.3231 1317.4932 Red. masses -- 1.2204 2.0944 1.5868 Frc consts -- 1.2047 2.0961 1.6228 IR Inten -- 1.1541 221.2595 114.8235 Raman Activ -- 9.8178 61.2395 10.8573 Depolar (P) -- 0.7500 0.2228 0.2189 Depolar (U) -- 0.8571 0.3644 0.3592 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.02 -0.03 -0.05 0.02 0.00 0.02 0.00 2 1 0.17 0.35 -0.14 -0.17 -0.41 0.17 0.15 0.34 -0.13 3 6 -0.03 0.04 0.02 -0.03 0.05 0.02 0.00 -0.02 0.00 4 1 -0.17 0.35 0.14 -0.17 0.41 0.17 0.15 -0.34 -0.13 5 6 -0.05 -0.04 0.05 0.02 0.02 -0.03 -0.02 0.00 -0.01 6 1 -0.29 -0.06 0.47 0.20 0.03 -0.32 -0.16 -0.03 0.34 7 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.01 0.01 8 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 9 6 0.05 -0.04 -0.05 0.02 -0.02 -0.03 -0.02 0.00 -0.01 10 1 0.29 -0.06 -0.47 0.19 -0.03 -0.31 -0.16 0.03 0.34 11 1 0.01 -0.03 -0.03 -0.04 0.19 0.14 0.05 -0.25 -0.17 12 1 -0.01 -0.09 -0.02 0.02 -0.05 -0.05 -0.04 -0.04 0.04 13 1 -0.01 -0.03 0.03 -0.04 -0.19 0.14 0.05 0.25 -0.17 14 1 0.01 -0.09 0.02 0.02 0.06 -0.05 -0.04 0.04 0.04 15 8 0.00 0.01 0.00 0.08 0.00 -0.07 0.05 0.00 -0.05 16 6 0.00 0.00 0.00 0.07 0.05 -0.02 0.02 0.03 -0.03 17 6 0.00 0.00 0.00 0.07 -0.05 -0.02 0.02 -0.03 -0.03 18 1 -0.01 -0.02 0.02 -0.04 0.10 -0.11 0.15 0.21 -0.11 19 1 0.01 -0.02 -0.02 -0.04 -0.10 -0.11 0.15 -0.21 -0.11 20 6 0.01 0.00 0.00 -0.12 0.06 0.10 -0.08 0.05 0.09 21 8 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.01 -0.01 22 6 -0.01 0.00 0.00 -0.12 -0.06 0.10 -0.08 -0.05 0.09 23 8 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1380.0308 1407.6496 1419.9559 Red. masses -- 1.1121 1.8133 1.0864 Frc consts -- 1.2479 2.1169 1.2906 IR Inten -- 4.9893 21.8686 1.5976 Raman Activ -- 8.5938 31.5862 3.9262 Depolar (P) -- 0.5577 0.2893 0.7500 Depolar (U) -- 0.7160 0.4487 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.05 0.07 -0.06 0.00 0.00 -0.01 2 1 -0.08 -0.17 0.06 0.07 0.11 -0.07 -0.02 -0.04 0.00 3 6 0.00 0.01 0.01 0.05 -0.07 -0.06 0.00 0.00 0.01 4 1 -0.08 0.17 0.06 0.07 -0.11 -0.07 0.02 -0.04 0.00 5 6 -0.04 -0.01 -0.02 -0.05 0.00 0.09 0.03 0.00 0.02 6 1 0.13 -0.03 -0.08 0.04 0.00 -0.05 -0.01 0.01 -0.01 7 6 0.04 0.01 0.01 0.01 -0.09 -0.06 0.05 -0.01 0.00 8 6 0.04 -0.01 0.01 0.01 0.09 -0.06 -0.05 -0.01 0.00 9 6 -0.04 0.01 -0.02 -0.05 0.00 0.09 -0.03 0.00 -0.02 10 1 0.13 0.03 -0.08 0.04 0.00 -0.05 0.01 0.01 0.01 11 1 0.07 -0.23 -0.22 -0.09 0.43 0.29 -0.09 0.48 0.19 12 1 -0.13 0.42 0.35 -0.04 0.29 0.16 0.06 -0.42 -0.20 13 1 0.07 0.23 -0.22 -0.09 -0.43 0.29 0.09 0.48 -0.19 14 1 -0.13 -0.42 0.35 -0.04 -0.29 0.16 -0.06 -0.42 0.20 15 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 16 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.01 17 6 -0.01 0.01 -0.01 -0.02 0.03 -0.02 0.00 0.00 -0.01 18 1 0.08 0.04 -0.01 0.17 0.12 -0.06 0.01 0.04 -0.02 19 1 0.08 -0.04 -0.01 0.17 -0.12 -0.06 -0.01 0.04 0.02 20 6 0.01 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 22 6 0.01 0.00 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1465.3464 1515.0295 1529.0309 Red. masses -- 1.5288 1.3794 1.4033 Frc consts -- 1.9342 1.8654 1.9330 IR Inten -- 4.8844 7.4945 1.1141 Raman Activ -- 1.6436 0.3270 0.3157 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 -0.06 0.00 2 1 0.02 0.03 0.00 0.02 0.08 -0.02 0.23 0.42 -0.16 3 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.01 -0.06 0.00 4 1 -0.02 0.03 0.00 -0.02 0.08 0.02 -0.23 0.42 0.16 5 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 0.02 0.09 6 1 0.01 0.00 0.02 0.05 -0.02 -0.11 0.27 0.03 -0.38 7 6 0.00 0.00 0.00 -0.01 0.09 0.08 0.02 0.00 -0.04 8 6 0.00 0.00 0.00 0.01 0.09 -0.08 -0.02 0.00 0.04 9 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.06 0.02 -0.09 10 1 -0.01 0.00 -0.02 -0.05 -0.02 0.11 -0.27 0.03 0.38 11 1 0.01 -0.05 -0.02 0.07 -0.36 -0.23 0.01 0.06 0.02 12 1 -0.01 0.02 0.02 0.06 -0.46 -0.24 -0.03 0.04 0.03 13 1 -0.01 -0.05 0.02 -0.07 -0.36 0.23 -0.01 0.06 -0.02 14 1 0.01 0.02 -0.02 -0.06 -0.46 0.24 0.03 0.04 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 0.58 -0.28 0.00 -0.01 0.01 -0.01 0.00 0.00 19 1 -0.23 0.58 0.28 0.00 -0.01 -0.01 0.01 0.00 0.00 20 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1545.5601 1600.9359 1655.5632 Red. masses -- 2.3412 1.7033 3.6739 Frc consts -- 3.2950 2.5721 5.9329 IR Inten -- 31.3066 4.0344 7.2521 Raman Activ -- 92.8730 5.2838 5.9707 Depolar (P) -- 0.2791 0.4936 0.7428 Depolar (U) -- 0.4364 0.6610 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.02 -0.02 0.09 0.03 0.07 0.22 -0.05 2 1 0.11 0.19 -0.06 -0.20 -0.26 0.17 -0.19 -0.28 0.12 3 6 -0.03 0.08 0.02 -0.02 -0.09 0.03 0.08 -0.22 -0.05 4 1 0.11 -0.19 -0.06 -0.20 0.26 0.17 -0.19 0.28 0.12 5 6 0.00 0.06 -0.06 0.08 0.00 -0.11 -0.05 -0.09 0.05 6 1 0.02 0.03 0.22 -0.31 0.00 0.42 -0.07 -0.09 0.00 7 6 0.01 -0.07 0.00 -0.01 -0.04 0.01 0.01 0.05 -0.02 8 6 0.01 0.07 0.00 -0.01 0.04 0.01 0.01 -0.05 -0.02 9 6 0.00 -0.06 -0.06 0.08 0.00 -0.11 -0.05 0.09 0.05 10 1 0.02 -0.03 0.22 -0.31 0.00 0.42 -0.07 0.09 0.00 11 1 -0.07 0.21 0.10 -0.06 0.15 0.10 0.15 -0.22 0.10 12 1 -0.02 0.31 0.19 0.01 0.13 0.07 -0.17 -0.23 0.04 13 1 -0.07 -0.21 0.10 -0.06 -0.15 0.10 0.15 0.22 0.10 14 1 -0.02 -0.31 0.19 0.01 -0.13 0.07 -0.17 0.23 0.05 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 0.19 0.00 -0.01 -0.05 0.00 0.01 0.21 -0.02 17 6 0.05 -0.19 0.00 -0.01 0.05 0.00 0.01 -0.21 -0.02 18 1 -0.30 -0.16 0.17 0.05 0.02 -0.04 -0.13 -0.10 0.21 19 1 -0.30 0.16 0.17 0.05 -0.02 -0.04 -0.13 0.10 0.21 20 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.02 21 8 -0.01 -0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 0.01 22 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.02 23 8 -0.01 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 49 50 51 A A A Frequencies -- 1669.4344 1702.8687 1725.2595 Red. masses -- 1.1682 1.1369 2.6370 Frc consts -- 1.9183 1.9425 4.6245 IR Inten -- 17.4859 6.2535 14.1937 Raman Activ -- 14.0471 19.3688 12.3440 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 -0.03 0.01 0.13 0.10 -0.12 2 1 -0.03 -0.13 0.02 0.03 0.04 -0.01 -0.10 -0.42 0.05 3 6 -0.03 0.03 0.03 -0.01 0.03 0.01 -0.13 0.10 0.12 4 1 0.03 -0.13 -0.02 0.03 -0.04 -0.01 0.10 -0.42 -0.05 5 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.11 -0.07 0.12 6 1 0.03 -0.02 -0.04 0.00 0.02 0.01 0.12 -0.09 -0.20 7 6 0.01 0.04 -0.04 0.01 0.02 -0.05 0.01 0.00 0.00 8 6 -0.01 0.04 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 9 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.11 -0.07 -0.12 10 1 -0.03 -0.02 0.04 0.00 -0.02 0.01 -0.12 -0.09 0.20 11 1 0.22 -0.19 0.40 0.21 -0.16 0.44 -0.09 0.03 -0.32 12 1 -0.35 -0.23 0.23 -0.35 -0.19 0.25 0.18 0.09 -0.15 13 1 -0.22 -0.19 -0.40 0.21 0.16 0.44 0.09 0.03 0.32 14 1 0.35 -0.23 -0.23 -0.35 0.19 0.25 -0.18 0.09 0.15 15 8 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 -0.03 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.01 0.01 19 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 52 53 54 A A A Frequencies -- 1980.6696 2064.5015 3206.8345 Red. masses -- 12.7058 12.3337 1.0742 Frc consts -- 29.3681 30.9723 6.5087 IR Inten -- 637.9295 229.8482 9.0424 Raman Activ -- 34.3199 96.4343 54.1766 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 6 1 -0.04 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 8 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 9 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 0.04 0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 0.00 11 1 -0.01 -0.03 -0.04 -0.01 0.04 0.02 0.10 0.03 -0.01 12 1 0.02 0.01 -0.03 0.00 0.01 0.01 -0.48 0.21 -0.46 13 1 0.01 -0.03 0.04 -0.01 -0.04 0.02 -0.10 0.03 0.01 14 1 -0.02 0.01 0.03 0.00 -0.01 0.01 0.48 0.21 0.46 15 8 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 16 6 0.02 0.05 -0.02 -0.03 -0.04 0.02 0.00 0.00 0.00 17 6 -0.02 0.05 0.02 -0.03 0.04 0.02 0.00 0.00 0.00 18 1 -0.05 -0.09 0.05 0.08 0.13 -0.03 0.00 0.00 0.00 19 1 0.05 -0.09 -0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 20 6 -0.22 -0.51 0.16 0.19 0.54 -0.14 0.00 0.00 0.00 21 8 0.13 0.34 -0.09 -0.11 -0.32 0.08 0.00 0.00 0.00 22 6 0.22 -0.51 -0.16 0.19 -0.54 -0.14 0.00 0.00 0.00 23 8 -0.13 0.34 0.09 -0.11 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0434 3290.0639 3304.6907 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5742 6.9402 7.0225 IR Inten -- 20.7264 3.3027 7.8877 Raman Activ -- 182.1576 18.4187 38.7089 Depolar (P) -- 0.1832 0.7500 0.5740 Depolar (U) -- 0.3096 0.8571 0.7293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 7 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 8 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 11 1 -0.15 -0.05 0.03 0.63 0.25 -0.19 0.61 0.25 -0.19 12 1 0.47 -0.20 0.46 0.05 -0.03 0.06 0.09 -0.05 0.10 13 1 -0.15 0.05 0.03 -0.62 0.25 0.19 0.61 -0.25 -0.19 14 1 0.47 0.20 0.46 -0.05 -0.03 -0.06 0.09 0.05 0.10 15 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.3839 3350.3890 3362.7545 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1941 7.2864 IR Inten -- 1.1658 4.0939 10.0622 Raman Activ -- 48.9395 88.7606 19.7158 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 -0.02 0.02 0.03 0.02 -0.01 -0.02 2 1 -0.33 0.31 0.44 0.23 -0.22 -0.31 -0.17 0.16 0.23 3 6 -0.03 -0.03 0.04 -0.02 -0.02 0.03 -0.02 -0.01 0.02 4 1 0.33 0.31 -0.44 0.23 0.22 -0.31 0.17 0.16 -0.23 5 6 0.00 0.03 0.00 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 6 1 -0.04 -0.32 -0.04 0.07 0.54 0.06 0.08 0.61 0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.03 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 10 1 0.04 -0.32 0.04 0.07 -0.54 0.06 -0.08 0.61 -0.07 11 1 -0.02 -0.01 0.01 0.04 0.02 -0.01 0.03 0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 0.02 -0.01 -0.01 0.04 -0.02 -0.01 -0.03 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 15 8 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3372.9959 3470.0077 3487.6180 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3629 7.7394 7.8860 IR Inten -- 13.0613 0.1237 1.2553 Raman Activ -- 212.4153 42.8300 73.3468 Depolar (P) -- 0.1480 0.7500 0.1017 Depolar (U) -- 0.2578 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.44 0.05 0.00 0.01 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.44 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 -0.05 0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 18 1 0.00 0.00 0.00 -0.22 0.42 0.52 -0.22 0.42 0.52 19 1 0.00 0.00 0.00 0.22 0.42 -0.52 -0.22 -0.42 0.52 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.118942003.313672628.59113 X 1.00000 -0.00001 -0.00152 Y 0.00001 1.00000 -0.00002 Z 0.00152 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20226 0.90088 0.68658 1 imaginary frequencies ignored. Zero-point vibrational energy 513158.3 (Joules/Mol) 122.64778 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.95 189.06 223.06 277.10 331.07 (Kelvin) 378.76 381.55 580.21 627.56 696.09 846.12 891.17 914.00 933.56 986.67 1138.82 1165.98 1178.89 1219.76 1239.21 1290.98 1332.66 1349.37 1370.87 1401.23 1453.04 1533.87 1535.69 1578.56 1606.40 1653.31 1670.48 1677.84 1700.83 1710.84 1862.29 1875.19 1895.58 1985.55 2025.29 2043.00 2108.30 2179.79 2199.93 2223.71 2303.39 2381.98 2401.94 2450.05 2482.26 2849.74 2970.35 4613.91 4644.43 4733.66 4754.71 4804.62 4820.46 4838.25 4852.98 4992.56 5017.90 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204912 Thermal correction to Enthalpy= 0.205856 Thermal correction to Gibbs Free Energy= 0.159900 Sum of electronic and zero-point Energies= -605.408140 Sum of electronic and thermal Energies= -605.398679 Sum of electronic and thermal Enthalpies= -605.397735 Sum of electronic and thermal Free Energies= -605.443691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.054 96.724 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.093 24.838 Vibration 1 0.595 1.980 5.145 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.610 Vibration 4 0.635 1.850 2.203 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282706D-73 -73.548666 -169.352061 Total V=0 0.225255D+17 16.352674 37.653424 Vib (Bot) 0.300766D-87 -87.521771 -201.526326 Vib (Bot) 1 0.488314D+01 0.688699 1.585788 Vib (Bot) 2 0.155086D+01 0.190573 0.438810 Vib (Bot) 3 0.130599D+01 0.115938 0.266958 Vib (Bot) 4 0.103818D+01 0.016273 0.037470 Vib (Bot) 5 0.855921D+00 -0.067566 -0.155577 Vib (Bot) 6 0.736633D+00 -0.132749 -0.305665 Vib (Bot) 7 0.730535D+00 -0.136359 -0.313978 Vib (Bot) 8 0.440923D+00 -0.355637 -0.818886 Vib (Bot) 9 0.397537D+00 -0.400622 -0.922466 Vib (Bot) 10 0.344561D+00 -0.462734 -1.065483 Vib (Bot) 11 0.257016D+00 -0.590040 -1.358616 Vib (Bot) 12 0.236253D+00 -0.626622 -1.442851 Vib (V=0) 0.239645D+03 2.379569 5.479159 Vib (V=0) 1 0.540867D+01 0.733091 1.688003 Vib (V=0) 2 0.212947D+01 0.328271 0.755872 Vib (V=0) 3 0.189843D+01 0.278394 0.641026 Vib (V=0) 4 0.165231D+01 0.218092 0.502174 Vib (V=0) 5 0.149126D+01 0.173554 0.399623 Vib (V=0) 6 0.139030D+01 0.143108 0.329517 Vib (V=0) 7 0.138526D+01 0.141531 0.325887 Vib (V=0) 8 0.116664D+01 0.066938 0.154130 Vib (V=0) 9 0.113878D+01 0.056439 0.129955 Vib (V=0) 10 0.110723D+01 0.044236 0.101857 Vib (V=0) 11 0.106219D+01 0.026202 0.060333 Vib (V=0) 12 0.105301D+01 0.022431 0.051649 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100644D+07 6.002790 13.821935 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014830 0.000004337 -0.000001754 2 1 -0.000003181 -0.000002261 -0.000000285 3 6 -0.000006358 0.000016937 0.000011116 4 1 -0.000003650 -0.000001100 -0.000002420 5 6 -0.000005031 -0.000020051 -0.000008506 6 1 -0.000007921 -0.000000211 0.000001929 7 6 -0.000000272 0.000011232 -0.000000937 8 6 0.000000879 0.000004683 -0.000006450 9 6 0.000012680 -0.000013203 0.000014788 10 1 -0.000003256 -0.000000577 -0.000002169 11 1 -0.000000804 -0.000002520 -0.000004823 12 1 0.000001081 0.000005674 0.000003004 13 1 -0.000005189 -0.000001307 -0.000000346 14 1 0.000001008 0.000002281 -0.000002931 15 8 0.000000755 -0.000001290 0.000007841 16 6 -0.000010890 -0.000012092 0.000004429 17 6 0.000007164 0.000018200 -0.000009831 18 1 0.000007249 0.000002304 -0.000000071 19 1 -0.000004869 -0.000006327 -0.000005125 20 6 0.000002130 -0.000002180 -0.000001646 21 8 -0.000003099 -0.000000955 -0.000001946 22 6 0.000004410 -0.000003069 0.000002963 23 8 0.000002332 0.000001496 0.000003170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020051 RMS 0.000006840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013407 RMS 0.000003483 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 --- -0.04828 0.00111 0.00397 0.00892 0.01114 Eigenvalues --- 0.01580 0.01661 0.01812 0.02107 0.02107 Eigenvalues --- 0.02470 0.02958 0.03111 0.03754 0.03809 Eigenvalues --- 0.03976 0.04600 0.04733 0.05002 0.05063 Eigenvalues --- 0.05288 0.05475 0.05928 0.06104 0.06957 Eigenvalues --- 0.07802 0.08421 0.08812 0.09751 0.10423 Eigenvalues --- 0.11699 0.13027 0.13953 0.14139 0.14210 Eigenvalues --- 0.16251 0.16873 0.20951 0.21844 0.25182 Eigenvalues --- 0.25994 0.26954 0.27806 0.29437 0.30154 Eigenvalues --- 0.35588 0.36392 0.36500 0.36935 0.38001 Eigenvalues --- 0.38571 0.38886 0.39664 0.39749 0.39780 Eigenvalues --- 0.39805 0.42456 0.42632 0.47415 0.48259 Eigenvalues --- 0.51408 1.01949 1.03425 Eigenvectors required to have negative eigenvalues: R16 R8 D71 D73 R2 1 0.57141 0.57139 0.13650 -0.13644 0.13071 R19 D9 D11 D44 D17 1 -0.12980 0.12672 -0.12672 0.11906 -0.11906 Angle between quadratic step and forces= 73.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026280 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R2 2.64105 0.00001 0.00000 0.00002 0.00002 2.64107 R3 2.58896 0.00001 0.00000 0.00003 0.00003 2.58899 R4 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R5 2.58902 -0.00001 0.00000 -0.00002 -0.00002 2.58899 R6 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R7 2.87011 0.00001 0.00000 0.00005 0.00005 2.87016 R8 4.27234 -0.00001 0.00000 -0.00019 -0.00019 4.27215 R9 2.94577 0.00000 0.00000 -0.00001 -0.00001 2.94575 R10 2.03898 0.00000 0.00000 0.00000 0.00000 2.03897 R11 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R12 2.87023 -0.00001 0.00000 -0.00007 -0.00007 2.87016 R13 2.03897 0.00000 0.00000 0.00001 0.00001 2.03897 R14 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R15 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R16 4.27203 0.00000 0.00000 0.00013 0.00013 4.27216 R17 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R18 2.63713 0.00000 0.00000 0.00002 0.00002 2.63715 R19 2.59481 0.00001 0.00000 0.00002 0.00002 2.59484 R20 2.00936 0.00000 0.00000 0.00000 0.00000 2.00937 R21 2.79953 0.00000 0.00000 -0.00002 -0.00002 2.79951 R22 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R23 2.79952 0.00000 0.00000 0.00000 0.00000 2.79951 R24 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R25 2.25097 0.00000 0.00000 0.00000 0.00000 2.25098 A1 2.08350 0.00001 0.00000 0.00002 0.00002 2.08352 A2 2.09585 0.00000 0.00000 -0.00002 -0.00002 2.09583 A3 2.07680 0.00000 0.00000 -0.00002 -0.00002 2.07678 A4 2.08354 0.00000 0.00000 -0.00002 -0.00002 2.08352 A5 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 A6 2.09584 0.00000 0.00000 0.00000 0.00000 2.09583 A7 2.09536 0.00001 0.00000 0.00008 0.00008 2.09544 A8 2.08750 -0.00001 0.00000 -0.00004 -0.00004 2.08745 A9 1.64392 0.00001 0.00000 0.00001 0.00001 1.64393 A10 2.02431 0.00000 0.00000 -0.00002 -0.00002 2.02428 A11 1.71396 0.00000 0.00000 -0.00009 -0.00009 1.71387 A12 1.72112 -0.00001 0.00000 0.00006 0.00006 1.72118 A13 1.96500 0.00001 0.00000 0.00004 0.00004 1.96504 A14 1.94446 -0.00001 0.00000 -0.00002 -0.00002 1.94444 A15 1.84977 0.00000 0.00000 0.00002 0.00002 1.84978 A16 1.94904 0.00000 0.00000 -0.00001 -0.00001 1.94903 A17 1.89412 -0.00001 0.00000 -0.00004 -0.00004 1.89408 A18 1.85450 0.00000 0.00000 0.00002 0.00002 1.85452 A19 1.96507 0.00000 0.00000 -0.00003 -0.00003 1.96504 A20 1.94902 0.00000 0.00000 0.00001 0.00001 1.94903 A21 1.89406 0.00000 0.00000 0.00001 0.00001 1.89408 A22 1.94443 0.00000 0.00000 0.00001 0.00001 1.94444 A23 1.84979 0.00000 0.00000 -0.00001 -0.00001 1.84978 A24 1.85451 0.00000 0.00000 0.00001 0.00001 1.85452 A25 2.08744 0.00000 0.00000 0.00001 0.00001 2.08745 A26 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A27 1.64390 0.00000 0.00000 0.00002 0.00002 1.64393 A28 2.02426 0.00000 0.00000 0.00002 0.00002 2.02428 A29 1.72122 -0.00001 0.00000 -0.00004 -0.00004 1.72118 A30 1.71393 0.00000 0.00000 -0.00007 -0.00007 1.71387 A31 1.92329 0.00000 0.00000 0.00000 0.00000 1.92328 A32 1.87459 0.00000 0.00000 -0.00002 -0.00002 1.87457 A33 1.57921 0.00000 0.00000 0.00011 0.00011 1.57932 A34 1.68130 0.00000 0.00000 -0.00013 -0.00013 1.68117 A35 2.20957 0.00000 0.00000 -0.00005 -0.00005 2.20951 A36 1.88504 0.00000 0.00000 0.00003 0.00003 1.88507 A37 2.08966 0.00000 0.00000 0.00004 0.00004 2.08969 A38 1.87456 0.00000 0.00000 0.00002 0.00002 1.87457 A39 1.57929 0.00000 0.00000 0.00003 0.00003 1.57932 A40 1.68121 -0.00001 0.00000 -0.00005 -0.00005 1.68117 A41 2.20955 0.00000 0.00000 -0.00004 -0.00004 2.20951 A42 1.88510 0.00000 0.00000 -0.00003 -0.00003 1.88507 A43 2.08963 0.00000 0.00000 0.00007 0.00007 2.08969 A44 1.86174 0.00000 0.00000 -0.00002 -0.00002 1.86172 A45 2.13312 0.00000 0.00000 0.00001 0.00001 2.13313 A46 2.28815 0.00000 0.00000 0.00001 0.00001 2.28816 A47 1.86171 0.00000 0.00000 0.00001 0.00001 1.86172 A48 2.13315 0.00000 0.00000 -0.00002 -0.00002 2.13313 A49 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 D1 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00000 D2 2.89411 0.00000 0.00000 0.00000 0.00000 2.89411 D3 -2.89429 0.00000 0.00000 0.00019 0.00019 -2.89411 D4 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D5 0.06475 0.00000 0.00000 0.00004 0.00004 0.06480 D6 2.78115 0.00000 0.00000 0.00007 0.00007 2.78123 D7 -1.71523 0.00000 0.00000 0.00013 0.00013 -1.71510 D8 2.95719 0.00000 0.00000 -0.00007 -0.00007 2.95712 D9 -0.60959 0.00000 0.00000 -0.00005 -0.00005 -0.60964 D10 1.17721 0.00000 0.00000 0.00002 0.00002 1.17723 D11 0.60964 0.00000 0.00000 0.00000 0.00000 0.60964 D12 -2.95722 0.00000 0.00000 0.00010 0.00010 -2.95712 D13 -1.17726 0.00000 0.00000 0.00003 0.00003 -1.17723 D14 -2.78115 0.00000 0.00000 -0.00007 -0.00007 -2.78123 D15 -0.06482 0.00000 0.00000 0.00002 0.00002 -0.06480 D16 1.71514 0.00000 0.00000 -0.00004 -0.00004 1.71510 D17 0.57341 0.00000 0.00000 -0.00008 -0.00008 0.57333 D18 2.77863 0.00000 0.00000 -0.00008 -0.00008 2.77855 D19 -1.49474 0.00000 0.00000 -0.00006 -0.00006 -1.49480 D20 -2.97663 0.00000 0.00000 -0.00003 -0.00003 -2.97665 D21 -0.77141 0.00000 0.00000 -0.00003 -0.00003 -0.77144 D22 1.23841 0.00000 0.00000 -0.00001 -0.00001 1.23840 D23 -1.16928 0.00000 0.00000 -0.00011 -0.00011 -1.16939 D24 1.03594 0.00000 0.00000 -0.00011 -0.00011 1.03583 D25 3.04576 0.00000 0.00000 -0.00009 -0.00009 3.04567 D26 -1.00925 0.00001 0.00000 -0.00029 -0.00029 -1.00954 D27 1.23986 0.00000 0.00000 -0.00031 -0.00031 1.23955 D28 -2.94906 0.00001 0.00000 -0.00027 -0.00027 -2.94933 D29 -3.12447 0.00000 0.00000 -0.00036 -0.00036 -3.12483 D30 -0.87536 0.00000 0.00000 -0.00038 -0.00038 -0.87574 D31 1.21890 0.00000 0.00000 -0.00034 -0.00034 1.21857 D32 1.09916 0.00000 0.00000 -0.00032 -0.00032 1.09883 D33 -2.93492 0.00000 0.00000 -0.00034 -0.00034 -2.93526 D34 -0.84066 0.00000 0.00000 -0.00030 -0.00030 -0.84096 D35 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D36 2.20260 0.00000 0.00000 0.00014 0.00014 2.20275 D37 -2.04214 0.00000 0.00000 0.00017 0.00017 -2.04198 D38 -2.20289 0.00000 0.00000 0.00015 0.00015 -2.20275 D39 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D40 2.03829 0.00000 0.00000 0.00017 0.00017 2.03846 D41 2.04182 0.00000 0.00000 0.00016 0.00016 2.04198 D42 -2.03862 0.00000 0.00000 0.00016 0.00016 -2.03846 D43 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D44 -0.57321 0.00000 0.00000 -0.00013 -0.00013 -0.57334 D45 2.97687 0.00000 0.00000 -0.00021 -0.00021 2.97665 D46 1.16951 0.00000 0.00000 -0.00012 -0.00012 1.16939 D47 -2.77842 0.00000 0.00000 -0.00013 -0.00013 -2.77855 D48 0.77165 0.00000 0.00000 -0.00021 -0.00021 0.77144 D49 -1.03571 0.00000 0.00000 -0.00012 -0.00012 -1.03583 D50 1.49493 0.00000 0.00000 -0.00013 -0.00013 1.49480 D51 -1.23818 0.00000 0.00000 -0.00022 -0.00022 -1.23840 D52 -3.04554 0.00000 0.00000 -0.00013 -0.00013 -3.04567 D53 1.00983 0.00000 0.00000 -0.00029 -0.00029 1.00954 D54 -1.23928 0.00000 0.00000 -0.00027 -0.00027 -1.23955 D55 2.94967 0.00000 0.00000 -0.00034 -0.00034 2.94933 D56 -1.09853 0.00000 0.00000 -0.00031 -0.00031 -1.09883 D57 2.93555 0.00000 0.00000 -0.00028 -0.00028 2.93526 D58 0.84131 -0.00001 0.00000 -0.00035 -0.00035 0.84096 D59 3.12513 0.00000 0.00000 -0.00030 -0.00030 3.12483 D60 0.87601 0.00000 0.00000 -0.00028 -0.00028 0.87574 D61 -1.21822 0.00000 0.00000 -0.00035 -0.00035 -1.21857 D62 0.11713 0.00000 0.00000 0.00015 0.00015 0.11728 D63 -3.04246 0.00000 0.00000 0.00017 0.00017 -3.04229 D64 -0.11727 0.00000 0.00000 -0.00001 -0.00001 -0.11728 D65 3.04224 0.00000 0.00000 0.00005 0.00005 3.04229 D66 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D67 1.81682 0.00000 0.00000 0.00036 0.00036 1.81718 D68 -1.79635 0.00001 0.00000 0.00038 0.00038 -1.79596 D69 -1.81741 0.00000 0.00000 0.00022 0.00022 -1.81718 D70 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D71 2.66976 0.00001 0.00000 0.00028 0.00028 2.67004 D72 1.79578 -0.00001 0.00000 0.00019 0.00019 1.79597 D73 -2.67026 0.00000 0.00000 0.00022 0.00022 -2.67004 D74 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D75 1.86087 -0.00001 0.00000 -0.00031 -0.00031 1.86056 D76 -1.26052 0.00000 0.00000 -0.00033 -0.00033 -1.26085 D77 -0.07021 0.00000 0.00000 -0.00025 -0.00025 -0.07046 D78 3.09159 0.00000 0.00000 -0.00027 -0.00027 3.09132 D79 -2.77834 0.00000 0.00000 -0.00026 -0.00026 -2.77860 D80 0.38346 0.00000 0.00000 -0.00028 -0.00028 0.38318 D81 -1.86041 0.00000 0.00000 -0.00014 -0.00014 -1.86056 D82 1.26106 0.00000 0.00000 -0.00021 -0.00021 1.26085 D83 0.07061 0.00000 0.00000 -0.00015 -0.00015 0.07046 D84 -3.09110 0.00000 0.00000 -0.00022 -0.00022 -3.09132 D85 2.77876 0.00000 0.00000 -0.00016 -0.00016 2.77860 D86 -0.38295 0.00000 0.00000 -0.00023 -0.00023 -0.38318 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001387 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.245729D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0731 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,5) 1.37 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0731 -DE/DX = 0.0 ! ! R5 R(3,9) 1.37 -DE/DX = 0.0 ! ! R6 R(5,6) 1.074 -DE/DX = 0.0 ! ! R7 R(5,7) 1.5188 -DE/DX = 0.0 ! ! R8 R(5,16) 2.2608 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5588 -DE/DX = 0.0 ! ! R10 R(7,11) 1.079 -DE/DX = 0.0 ! ! R11 R(7,12) 1.0848 -DE/DX = 0.0 ! ! R12 R(8,9) 1.5189 -DE/DX = 0.0 ! ! R13 R(8,13) 1.079 -DE/DX = 0.0 ! ! R14 R(8,14) 1.0848 -DE/DX = 0.0 ! ! R15 R(9,10) 1.074 -DE/DX = 0.0 ! ! R16 R(9,17) 2.2607 -DE/DX = 0.0 ! ! R17 R(15,20) 1.3955 -DE/DX = 0.0 ! ! R18 R(15,22) 1.3955 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3731 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0633 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4814 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0633 -DE/DX = 0.0 ! ! R23 R(17,22) 1.4814 -DE/DX = 0.0 ! ! R24 R(20,21) 1.1912 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3759 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0835 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.992 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.3782 -DE/DX = 0.0 ! ! A5 A(1,3,9) 118.9899 -DE/DX = 0.0 ! ! A6 A(4,3,9) 120.0827 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.0551 -DE/DX = 0.0 ! ! A8 A(1,5,7) 119.6047 -DE/DX = 0.0 ! ! A9 A(1,5,16) 94.1895 -DE/DX = 0.0 ! ! A10 A(6,5,7) 115.9843 -DE/DX = 0.0 ! ! A11 A(6,5,16) 98.2026 -DE/DX = 0.0 ! ! A12 A(7,5,16) 98.6131 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.5863 -DE/DX = 0.0 ! ! A14 A(5,7,11) 111.4095 -DE/DX = 0.0 ! ! A15 A(5,7,12) 105.9838 -DE/DX = 0.0 ! ! A16 A(8,7,11) 111.6716 -DE/DX = 0.0 ! ! A17 A(8,7,12) 108.525 -DE/DX = 0.0 ! ! A18 A(11,7,12) 106.2549 -DE/DX = 0.0 ! ! A19 A(7,8,9) 112.5902 -DE/DX = 0.0 ! ! A20 A(7,8,13) 111.6704 -DE/DX = 0.0 ! ! A21 A(7,8,14) 108.5219 -DE/DX = 0.0 ! ! A22 A(9,8,13) 111.4077 -DE/DX = 0.0 ! ! A23 A(9,8,14) 105.9854 -DE/DX = 0.0 ! ! A24 A(13,8,14) 106.2555 -DE/DX = 0.0 ! ! A25 A(3,9,8) 119.6014 -DE/DX = 0.0 ! ! A26 A(3,9,10) 120.0597 -DE/DX = 0.0 ! ! A27 A(3,9,17) 94.1887 -DE/DX = 0.0 ! ! A28 A(8,9,10) 115.9818 -DE/DX = 0.0 ! ! A29 A(8,9,17) 98.6188 -DE/DX = 0.0 ! ! A30 A(10,9,17) 98.201 -DE/DX = 0.0 ! ! A31 A(20,15,22) 110.1962 -DE/DX = 0.0 ! ! A32 A(5,16,17) 107.406 -DE/DX = 0.0 ! ! A33 A(5,16,18) 90.4823 -DE/DX = 0.0 ! ! A34 A(5,16,20) 96.3312 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.5988 -DE/DX = 0.0 ! ! A36 A(17,16,20) 108.0047 -DE/DX = 0.0 ! ! A37 A(18,16,20) 119.7285 -DE/DX = 0.0 ! ! A38 A(9,17,16) 107.4042 -DE/DX = 0.0 ! ! A39 A(9,17,19) 90.4866 -DE/DX = 0.0 ! ! A40 A(9,17,22) 96.3264 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.5977 -DE/DX = 0.0 ! ! A42 A(16,17,22) 108.008 -DE/DX = 0.0 ! ! A43 A(19,17,22) 119.7268 -DE/DX = 0.0 ! ! A44 A(15,20,16) 106.6698 -DE/DX = 0.0 ! ! A45 A(15,20,21) 122.2187 -DE/DX = 0.0 ! ! A46 A(16,20,21) 131.1015 -DE/DX = 0.0 ! ! A47 A(15,22,17) 106.6679 -DE/DX = 0.0 ! ! A48 A(15,22,23) 122.2204 -DE/DX = 0.0 ! ! A49 A(17,22,23) 131.1018 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0037 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 165.8204 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -165.8308 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) -0.0066 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 3.7101 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 159.3484 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) -98.2754 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.4348 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -34.927 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) 67.4492 -DE/DX = 0.0 ! ! D11 D(1,3,9,8) 34.9296 -DE/DX = 0.0 ! ! D12 D(1,3,9,10) -169.4362 -DE/DX = 0.0 ! ! D13 D(1,3,9,17) -67.4521 -DE/DX = 0.0 ! ! D14 D(4,3,9,8) -159.3483 -DE/DX = 0.0 ! ! D15 D(4,3,9,10) -3.714 -DE/DX = 0.0 ! ! D16 D(4,3,9,17) 98.27 -DE/DX = 0.0 ! ! D17 D(1,5,7,8) 32.8541 -DE/DX = 0.0 ! ! D18 D(1,5,7,11) 159.2035 -DE/DX = 0.0 ! ! D19 D(1,5,7,12) -85.6421 -DE/DX = 0.0 ! ! D20 D(6,5,7,8) -170.5481 -DE/DX = 0.0 ! ! D21 D(6,5,7,11) -44.1987 -DE/DX = 0.0 ! ! D22 D(6,5,7,12) 70.9556 -DE/DX = 0.0 ! ! D23 D(16,5,7,8) -66.9946 -DE/DX = 0.0 ! ! D24 D(16,5,7,11) 59.3548 -DE/DX = 0.0 ! ! D25 D(16,5,7,12) 174.5092 -DE/DX = 0.0 ! ! D26 D(1,5,16,17) -57.8257 -DE/DX = 0.0 ! ! D27 D(1,5,16,18) 71.0387 -DE/DX = 0.0 ! ! D28 D(1,5,16,20) -168.9688 -DE/DX = 0.0 ! ! D29 D(6,5,16,17) -179.0188 -DE/DX = 0.0 ! ! D30 D(6,5,16,18) -50.1544 -DE/DX = 0.0 ! ! D31 D(6,5,16,20) 69.8381 -DE/DX = 0.0 ! ! D32 D(7,5,16,17) 62.9769 -DE/DX = 0.0 ! ! D33 D(7,5,16,18) -168.1586 -DE/DX = 0.0 ! ! D34 D(7,5,16,20) -48.1662 -DE/DX = 0.0 ! ! D35 D(5,7,8,9) -0.0081 -DE/DX = 0.0 ! ! D36 D(5,7,8,13) 126.1999 -DE/DX = 0.0 ! ! D37 D(5,7,8,14) -117.0061 -DE/DX = 0.0 ! ! D38 D(11,7,8,9) -126.2166 -DE/DX = 0.0 ! ! D39 D(11,7,8,13) -0.0085 -DE/DX = 0.0 ! ! D40 D(11,7,8,14) 116.7854 -DE/DX = 0.0 ! ! D41 D(12,7,8,9) 116.9876 -DE/DX = 0.0 ! ! D42 D(12,7,8,13) -116.8044 -DE/DX = 0.0 ! ! D43 D(12,7,8,14) -0.0104 -DE/DX = 0.0 ! ! D44 D(7,8,9,3) -32.8425 -DE/DX = 0.0 ! ! D45 D(7,8,9,10) 170.5618 -DE/DX = 0.0 ! ! D46 D(7,8,9,17) 67.0078 -DE/DX = 0.0 ! ! D47 D(13,8,9,3) -159.1919 -DE/DX = 0.0 ! ! D48 D(13,8,9,10) 44.2125 -DE/DX = 0.0 ! ! D49 D(13,8,9,17) -59.3416 -DE/DX = 0.0 ! ! D50 D(14,8,9,3) 85.6531 -DE/DX = 0.0 ! ! D51 D(14,8,9,10) -70.9425 -DE/DX = 0.0 ! ! D52 D(14,8,9,17) -174.4966 -DE/DX = 0.0 ! ! D53 D(3,9,17,16) 57.8592 -DE/DX = 0.0 ! ! D54 D(3,9,17,19) -71.0054 -DE/DX = 0.0 ! ! D55 D(3,9,17,22) 169.0037 -DE/DX = 0.0 ! ! D56 D(8,9,17,16) -62.9409 -DE/DX = 0.0 ! ! D57 D(8,9,17,19) 168.1945 -DE/DX = 0.0 ! ! D58 D(8,9,17,22) 48.2036 -DE/DX = 0.0 ! ! D59 D(10,9,17,16) 179.0565 -DE/DX = 0.0 ! ! D60 D(10,9,17,19) 50.1919 -DE/DX = 0.0 ! ! D61 D(10,9,17,22) -69.799 -DE/DX = 0.0 ! ! D62 D(22,15,20,16) 6.7109 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) -174.3204 -DE/DX = 0.0 ! ! D64 D(20,15,22,17) -6.719 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) 174.3077 -DE/DX = 0.0 ! ! D66 D(5,16,17,9) -0.0187 -DE/DX = 0.0 ! ! D67 D(5,16,17,19) 104.0961 -DE/DX = 0.0 ! ! D68 D(5,16,17,22) -102.9232 -DE/DX = 0.0 ! ! D69 D(18,16,17,9) -104.1297 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) -0.0149 -DE/DX = 0.0 ! ! D71 D(18,16,17,22) 152.9658 -DE/DX = 0.0 ! ! D72 D(20,16,17,9) 102.8905 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) -152.9947 -DE/DX = 0.0 ! ! D74 D(20,16,17,22) -0.0139 -DE/DX = 0.0 ! ! D75 D(5,16,20,15) 106.6198 -DE/DX = 0.0 ! ! D76 D(5,16,20,21) -72.2223 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) -4.0226 -DE/DX = 0.0 ! ! D78 D(17,16,20,21) 177.1352 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) -159.1874 -DE/DX = 0.0 ! ! D80 D(18,16,20,21) 21.9705 -DE/DX = 0.0 ! ! D81 D(9,17,22,15) -106.5939 -DE/DX = 0.0 ! ! D82 D(9,17,22,23) 72.2533 -DE/DX = 0.0 ! ! D83 D(16,17,22,15) 4.0455 -DE/DX = 0.0 ! ! D84 D(16,17,22,23) -177.1072 -DE/DX = 0.0 ! ! D85 D(19,17,22,15) 159.2114 -DE/DX = 0.0 ! ! D86 D(19,17,22,23) -21.9414 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C10H10O3|YHL211|14-Mar-2 014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |Title Card Required||0,1|C,2.1692643497,-0.7471087991,-0.6892774906|H ,2.7608655022,-1.268604329,-1.4170825084|C,2.1343660486,0.6499139101,- 0.7077895516|H,2.6997109483,1.1808758754,-1.4494865461|C,1.2367357249, -1.4248906994,0.0509582059|H,1.1374066714,-2.4891850222,-0.0531666298| C,0.7479280717,-0.8361458047,1.3628999465|C,0.7088209492,0.7220580091, 1.3421783017|C,1.1685507133,1.2996289067,0.0147770566|H,1.0162192526,2 .3545075712,-0.1173452693|H,-0.203498341,-1.2547900249,1.6522456807|H, 1.4609047383,-1.1530204064,2.1165507588|H,-0.2626433545,1.0999709832,1 .6207897665|H,1.4043820273,1.0941521498,2.0868081479|O,-2.1438093295,- 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 17:30:37 2014.