Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5292. 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 01-Dec-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.18099 1.64491 1.04921 C 0.18099 1.64491 -1.04921 C 0.95255 0.36388 0.87825 H 1.393 -0.28007 1.61053 C 0.95255 0.36388 -0.87825 H 1.393 -0.28007 -1.61053 O -0.41704 2.17863 0. O 0.07845 2.18232 2.18245 O 0.07845 2.18232 -2.18245 C 0.10462 -1.41863 -1.1247 C 0.65681 -2.59322 -0.62761 H 0.10483 -1.28232 -2.18599 H 1.16121 -3.47957 -0.88852 C 0.65681 -2.59322 0.62761 H 1.16121 -3.47957 0.88852 C 0.10462 -1.41863 1.1247 H 0.10483 -1.28232 2.18599 C -1.58563 -0.99246 0.59844 C -1.58563 -0.99246 -0.59844 H -1.74484 -0.19987 -1.28915 H -2.05862 -1.91972 -1.17159 H -1.74484 -0.19987 1.28915 H -2.05862 -1.91972 1.17159 Add virtual bond connecting atoms C10 and H6 Dist= 3.38D+00. Add virtual bond connecting atoms H12 and H6 Dist= 3.27D+00. Add virtual bond connecting atoms C16 and H4 Dist= 3.38D+00. Add virtual bond connecting atoms H17 and H4 Dist= 3.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5052 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3204 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2584 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5052 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3204 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.2584 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.7565 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.7867 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.7306 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.7867 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.7306 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3899 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.8209 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0527 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.2552 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0527 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3899 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.8209 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1969 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.0633 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.1883 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.0633 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.1883 calculate D2E/DX2 analytically ! ! A1 A(3,1,7) 119.0745 calculate D2E/DX2 analytically ! ! A2 A(3,1,8) 120.4987 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 120.4025 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 119.0745 calculate D2E/DX2 analytically ! ! A5 A(5,2,9) 120.4987 calculate D2E/DX2 analytically ! ! A6 A(7,2,9) 120.4025 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 130.2013 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 96.5218 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 133.1861 calculate D2E/DX2 analytically ! ! A10 A(3,4,16) 84.2946 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 105.6462 calculate D2E/DX2 analytically ! ! A12 A(2,5,3) 96.5218 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 130.2013 calculate D2E/DX2 analytically ! ! A14 A(3,5,6) 133.1861 calculate D2E/DX2 analytically ! ! A15 A(5,6,10) 84.2946 calculate D2E/DX2 analytically ! ! A16 A(5,6,12) 105.6462 calculate D2E/DX2 analytically ! ! A17 A(1,7,2) 105.243 calculate D2E/DX2 analytically ! ! A18 A(6,10,11) 110.4451 calculate D2E/DX2 analytically ! ! A19 A(6,10,19) 126.7856 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 117.5374 calculate D2E/DX2 analytically ! ! A21 A(11,10,19) 117.5957 calculate D2E/DX2 analytically ! ! A22 A(12,10,19) 104.894 calculate D2E/DX2 analytically ! ! A23 A(10,11,13) 144.4218 calculate D2E/DX2 analytically ! ! A24 A(10,11,14) 110.9563 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 104.3506 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 104.3506 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 110.9563 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 144.4218 calculate D2E/DX2 analytically ! ! A29 A(4,16,14) 110.4451 calculate D2E/DX2 analytically ! ! A30 A(4,16,18) 126.7856 calculate D2E/DX2 analytically ! ! A31 A(14,16,17) 117.5374 calculate D2E/DX2 analytically ! ! A32 A(14,16,18) 117.5957 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 104.894 calculate D2E/DX2 analytically ! ! A34 A(16,18,19) 106.7993 calculate D2E/DX2 analytically ! ! A35 A(16,18,22) 97.2218 calculate D2E/DX2 analytically ! ! A36 A(16,18,23) 92.7203 calculate D2E/DX2 analytically ! ! A37 A(19,18,22) 130.51 calculate D2E/DX2 analytically ! ! A38 A(19,18,23) 118.8378 calculate D2E/DX2 analytically ! ! A39 A(22,18,23) 102.0488 calculate D2E/DX2 analytically ! ! A40 A(10,19,18) 106.7993 calculate D2E/DX2 analytically ! ! A41 A(10,19,20) 97.2218 calculate D2E/DX2 analytically ! ! A42 A(10,19,21) 92.7203 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 130.51 calculate D2E/DX2 analytically ! ! A44 A(18,19,21) 118.8378 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 102.0488 calculate D2E/DX2 analytically ! ! D1 D(7,1,3,4) -171.3137 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,5) 11.847 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 6.9014 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -169.938 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,2) -19.6326 calculate D2E/DX2 analytically ! ! D6 D(8,1,7,2) 162.1506 calculate D2E/DX2 analytically ! ! D7 D(7,2,5,3) -11.847 calculate D2E/DX2 analytically ! ! D8 D(7,2,5,6) 171.3137 calculate D2E/DX2 analytically ! ! D9 D(9,2,5,3) 169.938 calculate D2E/DX2 analytically ! ! D10 D(9,2,5,6) -6.9014 calculate D2E/DX2 analytically ! ! D11 D(5,2,7,1) 19.6326 calculate D2E/DX2 analytically ! ! D12 D(9,2,7,1) -162.1506 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,16) 110.6291 calculate D2E/DX2 analytically ! ! D14 D(1,3,4,17) 82.1447 calculate D2E/DX2 analytically ! ! D15 D(5,3,4,16) -73.6795 calculate D2E/DX2 analytically ! ! D16 D(5,3,4,17) -102.164 calculate D2E/DX2 analytically ! ! D17 D(1,3,5,2) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,3,5,6) 176.689 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,2) -176.689 calculate D2E/DX2 analytically ! ! D20 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,16,14) 119.7118 calculate D2E/DX2 analytically ! ! D22 D(3,4,16,18) -33.9281 calculate D2E/DX2 analytically ! ! D23 D(2,5,6,10) -110.6291 calculate D2E/DX2 analytically ! ! D24 D(2,5,6,12) -82.1447 calculate D2E/DX2 analytically ! ! D25 D(3,5,6,10) 73.6795 calculate D2E/DX2 analytically ! ! D26 D(3,5,6,12) 102.164 calculate D2E/DX2 analytically ! ! D27 D(5,6,10,11) -119.7118 calculate D2E/DX2 analytically ! ! D28 D(5,6,10,19) 33.9281 calculate D2E/DX2 analytically ! ! D29 D(6,10,11,13) -72.882 calculate D2E/DX2 analytically ! ! D30 D(6,10,11,14) 99.67 calculate D2E/DX2 analytically ! ! D31 D(12,10,11,13) 3.9323 calculate D2E/DX2 analytically ! ! D32 D(12,10,11,14) 176.4843 calculate D2E/DX2 analytically ! ! D33 D(19,10,11,13) 130.7743 calculate D2E/DX2 analytically ! ! D34 D(19,10,11,14) -56.6738 calculate D2E/DX2 analytically ! ! D35 D(6,10,19,18) -97.4071 calculate D2E/DX2 analytically ! ! D36 D(6,10,19,20) 38.831 calculate D2E/DX2 analytically ! ! D37 D(6,10,19,21) 141.3447 calculate D2E/DX2 analytically ! ! D38 D(11,10,19,18) 54.5944 calculate D2E/DX2 analytically ! ! D39 D(11,10,19,20) -169.1674 calculate D2E/DX2 analytically ! ! D40 D(11,10,19,21) -66.6538 calculate D2E/DX2 analytically ! ! D41 D(12,10,19,18) -172.6534 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -36.4153 calculate D2E/DX2 analytically ! ! D43 D(12,10,19,21) 66.0984 calculate D2E/DX2 analytically ! ! D44 D(10,11,14,15) -175.5352 calculate D2E/DX2 analytically ! ! D45 D(10,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 175.5352 calculate D2E/DX2 analytically ! ! D48 D(11,14,16,4) -99.67 calculate D2E/DX2 analytically ! ! D49 D(11,14,16,17) -176.4843 calculate D2E/DX2 analytically ! ! D50 D(11,14,16,18) 56.6738 calculate D2E/DX2 analytically ! ! D51 D(15,14,16,4) 72.882 calculate D2E/DX2 analytically ! ! D52 D(15,14,16,17) -3.9323 calculate D2E/DX2 analytically ! ! D53 D(15,14,16,18) -130.7743 calculate D2E/DX2 analytically ! ! D54 D(4,16,18,19) 97.4071 calculate D2E/DX2 analytically ! ! D55 D(4,16,18,22) -38.831 calculate D2E/DX2 analytically ! ! D56 D(4,16,18,23) -141.3447 calculate D2E/DX2 analytically ! ! D57 D(14,16,18,19) -54.5944 calculate D2E/DX2 analytically ! ! D58 D(14,16,18,22) 169.1674 calculate D2E/DX2 analytically ! ! D59 D(14,16,18,23) 66.6538 calculate D2E/DX2 analytically ! ! D60 D(17,16,18,19) 172.6534 calculate D2E/DX2 analytically ! ! D61 D(17,16,18,22) 36.4153 calculate D2E/DX2 analytically ! ! D62 D(17,16,18,23) -66.0984 calculate D2E/DX2 analytically ! ! D63 D(16,18,19,10) 0.0 calculate D2E/DX2 analytically ! ! D64 D(16,18,19,20) -115.5094 calculate D2E/DX2 analytically ! ! D65 D(16,18,19,21) 102.8752 calculate D2E/DX2 analytically ! ! D66 D(22,18,19,10) 115.5094 calculate D2E/DX2 analytically ! ! D67 D(22,18,19,20) 0.0 calculate D2E/DX2 analytically ! ! D68 D(22,18,19,21) -141.6155 calculate D2E/DX2 analytically ! ! D69 D(23,18,19,10) -102.8752 calculate D2E/DX2 analytically ! ! D70 D(23,18,19,20) 141.6155 calculate D2E/DX2 analytically ! ! D71 D(23,18,19,21) 0.0 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 0.180988 1.644907 1.049212 2 6 0 0.180988 1.644907 -1.049212 3 6 0 0.952548 0.363880 0.878253 4 1 0 1.393000 -0.280071 1.610530 5 6 0 0.952548 0.363880 -0.878253 6 1 0 1.393000 -0.280071 -1.610530 7 8 0 -0.417036 2.178633 0.000000 8 8 0 0.078450 2.182325 2.182454 9 8 0 0.078450 2.182325 -2.182454 10 6 0 0.104621 -1.418626 -1.124704 11 6 0 0.656809 -2.593224 -0.627615 12 1 0 0.104830 -1.282316 -2.185986 13 1 0 1.161213 -3.479569 -0.888522 14 6 0 0.656809 -2.593224 0.627615 15 1 0 1.161213 -3.479569 0.888522 16 6 0 0.104621 -1.418626 1.124704 17 1 0 0.104830 -1.282316 2.185986 18 6 0 -1.585627 -0.992465 0.598441 19 6 0 -1.585627 -0.992465 -0.598441 20 1 0 -1.744843 -0.199871 -1.289147 21 1 0 -2.058623 -1.919723 -1.171590 22 1 0 -1.744843 -0.199871 1.289147 23 1 0 -2.058623 -1.919723 1.171590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098424 0.000000 3 C 1.505178 2.439560 0.000000 4 H 2.342987 3.499820 1.070000 0.000000 5 C 2.439560 1.505178 1.756506 2.608201 0.000000 6 H 3.499820 2.342987 2.608201 3.221060 1.070000 7 O 1.320357 1.320357 2.437297 3.451849 2.437297 8 O 1.258400 3.277651 2.402442 2.849303 3.665886 9 O 3.277651 1.258400 3.665886 4.709370 2.402442 10 C 3.757256 3.065414 2.812143 3.230748 1.989232 11 C 4.582565 4.285545 3.331601 3.301809 2.982406 12 H 4.363592 3.141128 3.580244 4.132482 2.266881 13 H 5.565600 5.219858 4.235226 4.066421 3.849123 14 C 4.285545 4.582565 2.982406 2.618926 3.331601 15 H 5.219858 5.565600 3.849123 3.288131 4.235226 16 C 3.065414 3.757256 1.989232 1.786688 2.812143 17 H 3.141128 4.363592 2.266881 1.730614 3.580244 18 C 3.206221 3.576509 2.891418 3.225531 3.234599 19 C 3.576509 3.206221 3.234599 3.776146 2.891418 20 H 3.546823 2.677611 3.505903 4.273244 2.786138 21 H 4.759664 4.211581 4.299285 4.726769 3.790519 22 H 2.677611 3.546823 2.786138 3.155277 3.505903 23 H 4.211581 4.759664 3.790519 3.846404 4.299285 6 7 8 9 10 6 H 0.000000 7 O 3.451849 0.000000 8 O 4.709370 2.237996 0.000000 9 O 2.849303 2.237996 4.364908 0.000000 10 C 1.786688 3.804912 4.889256 3.753181 0.000000 11 C 2.618926 4.931294 5.571073 5.055481 1.389853 12 H 1.730614 4.126626 5.575635 3.464743 1.070000 13 H 3.288131 5.941010 6.531487 5.907933 2.328015 14 C 3.301809 4.931294 5.055481 5.571073 2.180645 15 H 4.066421 5.941010 5.907933 6.531487 3.068706 16 C 3.230748 3.804912 3.753181 4.889256 2.249408 17 H 4.132482 4.126626 3.464743 5.575635 3.313495 18 C 3.776146 3.432142 3.918870 4.536719 2.451078 19 C 3.225531 3.432142 4.536719 3.918870 1.820853 20 H 3.155277 3.013678 4.588167 3.130057 2.221018 21 H 3.846404 4.567707 5.713448 4.734525 2.221018 22 H 4.273244 3.013678 3.130057 4.588167 3.276058 23 H 4.726769 4.567707 4.734525 5.713448 3.194321 11 12 13 14 15 11 C 0.000000 12 H 2.109901 0.000000 13 H 1.052665 2.761753 0.000000 14 C 1.255229 3.152699 1.827212 0.000000 15 H 1.827212 3.923834 1.777045 1.052665 0.000000 16 C 2.180645 3.313495 3.068706 1.389853 2.328015 17 H 3.152699 4.371972 3.923834 2.109901 2.761753 18 C 3.015653 3.270274 3.992728 2.755322 3.716849 19 C 2.755322 2.337084 3.716849 3.015653 3.992728 20 H 3.454518 2.323208 4.400236 3.894874 4.893242 21 H 2.850102 2.473017 3.588954 3.326306 4.128502 22 H 3.894874 4.082833 4.893242 3.454518 4.400236 23 H 3.326306 4.044766 4.128502 2.850102 3.588954 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 C 1.820853 2.337084 0.000000 19 C 2.451078 3.270274 1.196882 0.000000 20 H 3.276058 4.082833 2.053422 1.063310 0.000000 21 H 3.194321 4.044766 2.053422 1.188290 1.752189 22 H 2.221018 2.323208 1.063310 2.053422 2.578294 23 H 2.221018 2.473017 1.188290 2.053422 3.018538 21 22 23 21 H 0.000000 22 H 3.018538 0.000000 23 H 2.343180 1.752189 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192544 -1.622278 1.049212 2 6 0 -0.192544 -1.622278 -1.049212 3 6 0 -0.960502 -0.339090 0.878253 4 1 0 -1.399144 0.306095 1.610530 5 6 0 -0.960502 -0.339090 -0.878253 6 1 0 -1.399144 0.306095 -1.610530 7 8 0 0.403980 -2.157682 0.000000 8 8 0 -0.091515 -2.159983 2.182454 9 8 0 -0.091515 -2.159983 -2.182454 10 6 0 -0.107573 1.441028 -1.124704 11 6 0 -0.656460 2.617172 -0.627615 12 1 0 -0.108165 1.304718 -2.185986 13 1 0 -1.158373 3.504930 -0.888522 14 6 0 -0.656460 2.617172 0.627615 15 1 0 -1.158373 3.504930 0.888522 16 6 0 -0.107573 1.441028 1.124704 17 1 0 -0.108165 1.304718 2.185986 18 6 0 1.581472 1.010121 0.598441 19 6 0 1.581472 1.010121 -0.598441 20 1 0 1.738461 0.217084 -1.289147 21 1 0 2.057070 1.936047 -1.171590 22 1 0 1.738461 0.217084 1.289147 23 1 0 2.057070 1.936047 1.171590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3089309 0.7420651 0.6077912 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.7900922115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 26 Cut=1.00D-07 Err=7.31D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.410028721694 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0087 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893565. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. LinEq1: Iter= 0 NonCon= 36 RMS=1.27D-02 Max=1.06D-01 NDo= 36 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=2.63D-03 Max=3.40D-02 NDo= 39 LinEq1: Iter= 2 NonCon= 36 RMS=6.59D-04 Max=7.88D-03 NDo= 39 LinEq1: Iter= 3 NonCon= 36 RMS=1.52D-04 Max=1.46D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 36 RMS=3.69D-05 Max=4.61D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 36 RMS=7.47D-06 Max=1.05D-04 NDo= 39 LinEq1: Iter= 6 NonCon= 36 RMS=1.70D-06 Max=1.65D-05 NDo= 39 LinEq1: Iter= 7 NonCon= 36 RMS=3.14D-07 Max=2.64D-06 NDo= 39 LinEq1: Iter= 8 NonCon= 25 RMS=5.88D-08 Max=4.29D-07 NDo= 39 LinEq1: Iter= 9 NonCon= 2 RMS=1.03D-08 Max=1.03D-07 NDo= 39 LinEq1: Iter= 10 NonCon= 0 RMS=1.67D-09 Max=1.17D-08 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.60264 -1.51912 -1.42139 -1.36893 -1.31531 Alpha occ. eigenvalues -- -1.18330 -1.12245 -0.97617 -0.94643 -0.88794 Alpha occ. eigenvalues -- -0.84273 -0.78258 -0.69519 -0.69049 -0.68010 Alpha occ. eigenvalues -- -0.66749 -0.61883 -0.61468 -0.58151 -0.57685 Alpha occ. eigenvalues -- -0.56144 -0.55975 -0.53222 -0.51921 -0.49301 Alpha occ. eigenvalues -- -0.48297 -0.45945 -0.45133 -0.43445 -0.42994 Alpha occ. eigenvalues -- -0.41484 -0.38862 -0.37000 -0.34747 Alpha virt. eigenvalues -- -0.04167 -0.02595 0.01865 0.02536 0.04602 Alpha virt. eigenvalues -- 0.05507 0.05980 0.06681 0.08080 0.09055 Alpha virt. eigenvalues -- 0.10443 0.11835 0.13029 0.13506 0.13991 Alpha virt. eigenvalues -- 0.14330 0.14618 0.15001 0.15250 0.15586 Alpha virt. eigenvalues -- 0.16595 0.17169 0.18282 0.18987 0.19159 Alpha virt. eigenvalues -- 0.19533 0.21616 0.21642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.696144 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.696144 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206052 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.779738 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206052 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.779738 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.136276 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.288306 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.288306 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.139819 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.156174 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911223 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848430 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.156174 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848430 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.139819 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.911223 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113138 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.113138 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.887319 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.905520 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.887319 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.905520 Mulliken charges: 1 1 C 0.303856 2 C 0.303856 3 C -0.206052 4 H 0.220262 5 C -0.206052 6 H 0.220262 7 O -0.136276 8 O -0.288306 9 O -0.288306 10 C -0.139819 11 C -0.156174 12 H 0.088777 13 H 0.151570 14 C -0.156174 15 H 0.151570 16 C -0.139819 17 H 0.088777 18 C -0.113138 19 C -0.113138 20 H 0.112681 21 H 0.094480 22 H 0.112681 23 H 0.094480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303856 2 C 0.303856 3 C 0.014210 5 C 0.014210 7 O -0.136276 8 O -0.288306 9 O -0.288306 10 C -0.051042 11 C -0.004603 14 C -0.004603 16 C -0.051042 18 C 0.094024 19 C 0.094024 APT charges: 1 1 C 0.303856 2 C 0.303856 3 C -0.206052 4 H 0.220262 5 C -0.206052 6 H 0.220262 7 O -0.136276 8 O -0.288306 9 O -0.288306 10 C -0.139819 11 C -0.156174 12 H 0.088777 13 H 0.151570 14 C -0.156174 15 H 0.151570 16 C -0.139819 17 H 0.088777 18 C -0.113138 19 C -0.113138 20 H 0.112681 21 H 0.094480 22 H 0.112681 23 H 0.094480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.303856 2 C 0.303856 3 C 0.014210 5 C 0.014210 7 O -0.136276 8 O -0.288306 9 O -0.288306 10 C -0.051042 11 C -0.004603 14 C -0.004603 16 C -0.051042 18 C 0.094024 19 C 0.094024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4392 Y= 5.9906 Z= 0.0000 Tot= 6.0067 N-N= 4.647900922115D+02 E-N=-8.307180577479D+02 KE=-4.696440149267D+01 Symmetry A' KE=-2.873002699361D+01 Symmetry A" KE=-1.823437449905D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.328 -4.029 115.000 0.000 0.000 107.028 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.042000894 -0.051883369 0.178994545 2 6 0.042000894 -0.051883369 -0.178994545 3 6 -0.039112673 -0.033448577 -0.139134072 4 1 0.050183491 0.028992073 0.008027145 5 6 -0.039112673 -0.033448577 0.139134072 6 1 0.050183491 0.028992073 -0.008027145 7 8 -0.049553025 0.064076113 0.000000000 8 8 -0.005572641 -0.009685859 -0.054446780 9 8 -0.005572641 -0.009685859 0.054446780 10 6 -0.072386822 0.075312584 -0.091613430 11 6 0.003613827 0.011102456 -0.148569776 12 1 -0.011022179 -0.006122766 -0.031455520 13 1 0.012515455 -0.026591261 -0.066863704 14 6 0.003613827 0.011102456 0.148569776 15 1 0.012515455 -0.026591261 0.066863704 16 6 -0.072386822 0.075312584 0.091613430 17 1 -0.011022179 -0.006122766 0.031455520 18 6 0.051303231 -0.078449404 0.428911584 19 6 0.051303231 -0.078449404 -0.428911584 20 1 -0.009506182 0.038586304 -0.016377592 21 1 0.002760110 0.020149762 0.015763901 22 1 -0.009506182 0.038586304 0.016377592 23 1 0.002760110 0.020149762 -0.015763901 ------------------------------------------------------------------- Cartesian Forces: Max 0.428911584 RMS 0.095029117 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.415511089 RMS 0.049368940 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 --- -0.08930 -0.02197 -0.01813 -0.01094 -0.00990 Eigenvalues --- -0.00271 0.00205 0.00495 0.00985 0.01042 Eigenvalues --- 0.01066 0.01401 0.01690 0.01969 0.02481 Eigenvalues --- 0.02764 0.03235 0.03236 0.03600 0.03799 Eigenvalues --- 0.04436 0.04602 0.04749 0.04878 0.05615 Eigenvalues --- 0.06063 0.06607 0.06614 0.06841 0.07331 Eigenvalues --- 0.08673 0.08769 0.09804 0.10895 0.12108 Eigenvalues --- 0.13614 0.14154 0.16525 0.17256 0.19852 Eigenvalues --- 0.20186 0.22868 0.25080 0.25312 0.26547 Eigenvalues --- 0.31274 0.33969 0.35227 0.36991 0.38577 Eigenvalues --- 0.41535 0.42701 0.43077 0.43528 0.43765 Eigenvalues --- 0.52921 0.58469 0.64455 0.79281 1.02992 Eigenvalues --- 1.04354 1.05936 1.31466 Eigenvectors required to have negative eigenvalues: R8 A10 A15 A11 A16 1 -0.39618 0.29211 0.29211 0.24273 0.24273 R12 R9 D25 D15 D26 1 0.18856 0.18856 -0.17139 0.17139 -0.16514 RFO step: Lambda0=2.628402276D-03 Lambda=-3.18375108D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.02523691 RMS(Int)= 0.00061032 Iteration 2 RMS(Cart)= 0.00062909 RMS(Int)= 0.00029332 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00029332 ClnCor: largest displacement from symmetrization is 8.67D-02 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84437 -0.02520 0.00000 -0.00783 -0.00781 2.83656 R2 2.49511 0.08182 0.00000 0.02104 0.04022 2.53533 R3 2.37803 -0.05271 0.00000 -0.01343 -0.01343 2.36460 R4 2.84437 -0.02520 0.00000 -0.01134 -0.00781 2.83656 R5 2.49511 0.08182 0.00000 0.02302 0.04022 2.53533 R6 2.37803 -0.05271 0.00000 -0.01279 -0.01343 2.36460 R7 2.02201 0.02994 0.00000 0.00328 0.00299 2.02500 R8 3.31932 -0.00452 0.00000 -0.04814 -0.02871 3.29060 R9 3.37635 -0.03043 0.00000 0.00174 0.06577 3.44213 R10 3.27039 0.01652 0.00000 0.03034 0.06776 3.33814 R11 2.02201 0.02994 0.00000 0.00196 0.00299 2.02500 R12 3.37635 -0.03043 0.00000 0.03503 0.06577 3.44213 R13 3.27039 0.01652 0.00000 0.02650 0.06776 3.33814 R14 2.62644 0.04185 0.00000 0.01812 0.01844 2.64488 R15 2.02201 0.01183 0.00000 0.00847 0.00868 2.03069 R16 3.44091 -0.05003 0.00000 -0.17217 -0.15445 3.28647 R17 1.98925 0.04496 0.00000 0.01253 0.01253 2.00178 R18 2.37204 0.27793 0.00000 0.03841 0.03815 2.41019 R19 1.98925 0.04496 0.00000 0.01268 0.01253 2.00178 R20 2.62644 0.04185 0.00000 0.02356 0.01844 2.64488 R21 2.02201 0.01183 0.00000 0.01184 0.00868 2.03069 R22 3.44091 -0.05003 0.00000 -0.14490 -0.15445 3.28647 R23 2.26178 0.41551 0.00000 0.08611 0.05137 2.31315 R24 2.00937 0.04082 0.00000 0.01600 0.02303 2.03240 R25 2.24554 -0.02443 0.00000 -0.01222 0.02221 2.26775 R26 2.00937 0.04082 0.00000 0.01709 0.02303 2.03240 R27 2.24554 -0.02443 0.00000 -0.01012 0.02221 2.26775 A1 2.07824 -0.02711 0.00000 -0.01674 -0.02223 2.05601 A2 2.10310 0.03453 0.00000 0.02129 0.02129 2.12439 A3 2.10142 -0.00722 0.00000 -0.00432 0.00118 2.10260 A4 2.07824 -0.02711 0.00000 -0.01608 -0.02223 2.05601 A5 2.10310 0.03453 0.00000 0.02296 0.02129 2.12439 A6 2.10142 -0.00722 0.00000 -0.00688 0.00118 2.10260 A7 2.27244 -0.06608 0.00000 -0.01438 -0.01450 2.25794 A8 1.68462 0.02570 0.00000 0.01521 0.01916 1.70378 A9 2.32454 0.03938 0.00000 -0.00289 -0.00706 2.31748 A10 1.47122 -0.02684 0.00000 -0.03967 -0.02392 1.44729 A11 1.84387 -0.00044 0.00000 -0.03872 -0.02716 1.81671 A12 1.68462 0.02570 0.00000 0.01597 0.01916 1.70378 A13 2.27244 -0.06608 0.00000 -0.02881 -0.01450 2.25794 A14 2.32454 0.03938 0.00000 0.01318 -0.00706 2.31748 A15 1.47122 -0.02684 0.00000 0.00108 -0.02392 1.44729 A16 1.84387 -0.00044 0.00000 0.01456 -0.02716 1.81671 A17 1.83684 0.00328 0.00000 0.00183 0.00876 1.84560 A18 1.92763 -0.01442 0.00000 -0.03526 -0.05118 1.87645 A19 2.21283 0.00590 0.00000 0.00302 0.00988 2.22270 A20 2.05141 -0.00434 0.00000 -0.00438 -0.00521 2.04620 A21 2.05243 -0.00013 0.00000 0.01207 0.01079 2.06322 A22 1.83075 0.00437 0.00000 0.03547 0.04384 1.87458 A23 2.52064 -0.05880 0.00000 -0.02382 -0.02395 2.49668 A24 1.93655 0.00478 0.00000 -0.00374 0.00763 1.94418 A25 1.82126 0.05291 0.00000 0.02641 0.01627 1.83753 A26 1.82126 0.05291 0.00000 0.02736 0.01627 1.83753 A27 1.93655 0.00478 0.00000 0.00503 0.00763 1.94418 A28 2.52064 -0.05880 0.00000 -0.03247 -0.02395 2.49668 A29 1.92763 -0.01442 0.00000 -0.04424 -0.05118 1.87645 A30 2.21283 0.00590 0.00000 0.04310 0.00988 2.22270 A31 2.05141 -0.00434 0.00000 -0.01887 -0.00521 2.04620 A32 2.05243 -0.00013 0.00000 -0.00328 0.01079 2.06322 A33 1.83075 0.00437 0.00000 0.02029 0.04384 1.87458 A34 1.86400 -0.00839 0.00000 0.00518 0.02023 1.88423 A35 1.69684 0.00970 0.00000 0.02009 0.01444 1.71128 A36 1.61827 0.00835 0.00000 0.02669 0.00496 1.62324 A37 2.27783 -0.01125 0.00000 -0.02245 -0.00009 2.27774 A38 2.07411 0.00437 0.00000 -0.01062 -0.00916 2.06495 A39 1.78109 0.00385 0.00000 0.00657 -0.01804 1.76305 A40 1.86400 -0.00839 0.00000 0.01365 0.02023 1.88423 A41 1.69684 0.00970 0.00000 0.02576 0.01444 1.71128 A42 1.61827 0.00835 0.00000 0.02395 0.00496 1.62324 A43 2.27783 -0.01125 0.00000 -0.02842 -0.00009 2.27774 A44 2.07411 0.00437 0.00000 -0.01101 -0.00916 2.06495 A45 1.78109 0.00385 0.00000 0.00542 -0.01804 1.76305 D1 -2.98999 -0.01723 0.00000 -0.03618 -0.03805 -3.02804 D2 0.20677 -0.00224 0.00000 -0.00039 -0.00589 0.20088 D3 0.12045 -0.00975 0.00000 -0.02790 -0.02773 0.09273 D4 -2.96598 0.00524 0.00000 0.00790 0.00444 -2.96154 D5 -0.34265 0.00409 0.00000 0.00197 0.00883 -0.33383 D6 2.83006 -0.00415 0.00000 -0.00678 -0.00174 2.82833 D7 -0.20677 0.00224 0.00000 0.00201 0.00589 -0.20088 D8 2.98999 0.01723 0.00000 -0.00498 0.03805 3.02804 D9 2.96598 -0.00524 0.00000 0.00241 -0.00444 2.96154 D10 -0.12045 0.00975 0.00000 -0.00458 0.02773 -0.09273 D11 0.34265 -0.00409 0.00000 -0.00253 -0.00883 0.33383 D12 -2.83006 0.00415 0.00000 -0.00239 0.00174 -2.82833 D13 1.93084 -0.03022 0.00000 -0.00971 -0.01557 1.91527 D14 1.43370 -0.01717 0.00000 -0.00860 -0.00455 1.42914 D15 -1.28595 -0.05324 0.00000 -0.05821 -0.05842 -1.34437 D16 -1.78310 -0.04018 0.00000 -0.05710 -0.04741 -1.83050 D17 0.00000 0.00000 0.00000 -0.00077 0.00000 0.00000 D18 3.08380 -0.02108 0.00000 0.00443 -0.03420 3.04960 D19 -3.08380 0.02108 0.00000 0.03728 0.03420 -3.04960 D20 0.00000 0.00000 0.00000 0.04248 0.00000 0.00000 D21 2.08936 -0.04549 0.00000 0.01581 -0.00797 2.08140 D22 -0.59216 -0.02388 0.00000 0.03110 0.05870 -0.53346 D23 -1.93084 0.03022 0.00000 0.02616 0.01557 -1.91527 D24 -1.43370 0.01717 0.00000 0.01218 0.00455 -1.42914 D25 1.28595 0.05324 0.00000 0.01742 0.05842 1.34437 D26 1.78310 0.04018 0.00000 0.00343 0.04741 1.83050 D27 -2.08936 0.04549 0.00000 0.03623 0.00797 -2.08140 D28 0.59216 0.02388 0.00000 -0.01049 -0.05870 0.53346 D29 -1.27203 -0.01566 0.00000 -0.01287 -0.01489 -1.28692 D30 1.73957 -0.02466 0.00000 -0.02594 -0.01339 1.72618 D31 0.06863 -0.00057 0.00000 -0.03231 -0.03221 0.03642 D32 3.08023 -0.00957 0.00000 -0.04538 -0.03071 3.04952 D33 2.28244 0.00149 0.00000 0.03021 0.04293 2.32537 D34 -0.98914 -0.00752 0.00000 0.01714 0.04443 -0.94472 D35 -1.70008 0.02682 0.00000 0.04085 0.04969 -1.65038 D36 0.67773 0.01514 0.00000 0.02941 0.06896 0.74669 D37 2.46693 0.02095 0.00000 0.04024 0.05258 2.51951 D38 0.95285 0.00081 0.00000 -0.01962 -0.03691 0.91594 D39 -2.95253 -0.01087 0.00000 -0.03106 -0.01765 -2.97017 D40 -1.16333 -0.00506 0.00000 -0.02023 -0.03402 -1.19735 D41 -3.01337 -0.00123 0.00000 0.01837 0.01001 -3.00336 D42 -0.63557 -0.01291 0.00000 0.00694 0.02928 -0.60629 D43 1.15363 -0.00710 0.00000 0.01776 0.01291 1.16654 D44 -3.06367 0.01285 0.00000 -0.00118 0.00201 -3.06165 D45 0.00000 0.00000 0.00000 -0.00395 0.00000 0.00000 D46 0.00000 0.00000 0.00000 -0.01212 0.00000 0.00000 D47 3.06367 -0.01285 0.00000 -0.01488 -0.00201 3.06165 D48 -1.73957 0.02466 0.00000 -0.01846 0.01339 -1.72618 D49 -3.08023 0.00957 0.00000 -0.00904 0.03071 -3.04952 D50 0.98914 0.00752 0.00000 -0.01710 -0.04443 0.94472 D51 1.27203 0.01566 0.00000 -0.01624 0.01489 1.28692 D52 -0.06863 0.00057 0.00000 -0.00682 0.03221 -0.03642 D53 -2.28244 -0.00149 0.00000 -0.01489 -0.04293 -2.32537 D54 1.70008 -0.02682 0.00000 -0.01951 -0.04969 1.65038 D55 -0.67773 -0.01514 0.00000 -0.00754 -0.06896 -0.74669 D56 -2.46693 -0.02095 0.00000 -0.01946 -0.05258 -2.51951 D57 -0.95285 -0.00081 0.00000 0.00475 0.03691 -0.91594 D58 2.95253 0.01087 0.00000 0.01673 0.01765 2.97017 D59 1.16333 0.00506 0.00000 0.00480 0.03402 1.19735 D60 3.01337 0.00123 0.00000 0.01469 -0.01001 3.00336 D61 0.63557 0.01291 0.00000 0.02667 -0.02928 0.60629 D62 -1.15363 0.00710 0.00000 0.01474 -0.01291 -1.16654 D63 0.00000 0.00000 0.00000 0.01234 0.00000 0.00000 D64 -2.01602 0.00285 0.00000 -0.02037 -0.04459 -2.06061 D65 1.79551 0.00679 0.00000 0.04545 0.01477 1.81028 D66 2.01602 -0.00285 0.00000 0.03167 0.04459 2.06061 D67 0.00000 0.00000 0.00000 -0.00104 0.00000 0.00000 D68 -2.47166 0.00394 0.00000 0.06478 0.05936 -2.41230 D69 -1.79551 -0.00679 0.00000 -0.01893 -0.01477 -1.81028 D70 2.47166 -0.00394 0.00000 -0.05163 -0.05936 2.41230 D71 0.00000 0.00000 0.00000 0.01418 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.415511 0.000450 NO RMS Force 0.049369 0.000300 NO Maximum Displacement 0.089094 0.001800 NO RMS Displacement 0.024300 0.001200 NO Predicted change in Energy=-8.720104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178441 1.618531 1.069682 2 6 0 0.178441 1.618531 -1.069682 3 6 0 0.945553 0.343751 0.870656 4 1 0 1.411257 -0.290026 1.598484 5 6 0 0.945553 0.343751 -0.870656 6 1 0 1.411257 -0.290026 -1.598484 7 8 0 -0.423745 2.159964 0.000000 8 8 0 0.077153 2.156537 2.194858 9 8 0 0.077153 2.156537 -2.194858 10 6 0 0.057475 -1.422457 -1.148247 11 6 0 0.636986 -2.589689 -0.637709 12 1 0 0.086832 -1.284050 -2.213486 13 1 0 1.163021 -3.465722 -0.916924 14 6 0 0.636986 -2.589689 0.637709 15 1 0 1.163021 -3.465722 0.916924 16 6 0 0.057475 -1.422457 1.148247 17 1 0 0.086832 -1.284050 2.213486 18 6 0 -1.540908 -0.995614 0.612033 19 6 0 -1.540908 -0.995614 -0.612033 20 1 0 -1.726427 -0.199181 -1.310587 21 1 0 -2.047820 -1.922542 -1.181195 22 1 0 -1.726427 -0.199181 1.310587 23 1 0 -2.047820 -1.922542 1.181195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139363 0.000000 3 C 1.501045 2.445083 0.000000 4 H 2.332821 3.504502 1.071582 0.000000 5 C 2.445083 1.501045 1.741311 2.591371 0.000000 6 H 3.504502 2.332821 2.591371 3.196969 1.071582 7 O 1.341640 1.341640 2.435498 3.453236 2.435498 8 O 1.251292 3.310126 2.407036 2.849765 3.665745 9 O 3.310126 1.251292 3.665745 4.706904 2.407036 10 C 3.765826 3.044407 2.825623 3.264914 1.996305 11 C 4.564489 4.255112 3.312922 3.299774 2.958809 12 H 4.383213 3.121163 3.591528 4.156116 2.278230 13 H 5.546676 5.180961 4.213646 4.058811 3.815955 14 C 4.255112 4.564489 2.958809 2.609796 3.312922 15 H 5.180961 5.546676 3.815955 3.257482 4.213646 16 C 3.044407 3.765826 1.996305 1.821494 2.825623 17 H 3.121163 4.383213 2.278230 1.766469 3.591528 18 C 3.162175 3.552193 2.836067 3.191586 3.189789 19 C 3.552193 3.162175 3.189789 3.754933 2.836067 20 H 3.549405 2.643980 3.491715 4.279721 2.761846 21 H 4.749935 4.184241 4.278605 4.728313 3.767334 22 H 2.643980 3.549405 2.761846 3.152174 3.491715 23 H 4.184241 4.749935 3.767334 3.847656 4.278605 6 7 8 9 10 6 H 0.000000 7 O 3.453236 0.000000 8 O 4.706904 2.251292 0.000000 9 O 2.849765 2.251292 4.389717 0.000000 10 C 1.821494 3.792596 4.897544 3.728939 0.000000 11 C 2.609796 4.908261 5.555494 5.026409 1.399611 12 H 1.766469 4.125705 5.592069 3.440651 1.074594 13 H 3.257482 5.916664 6.517061 5.867028 2.334667 14 C 3.299774 4.908261 5.026409 5.555494 2.210860 15 H 4.058811 5.916664 5.867028 6.517061 3.108391 16 C 3.264914 3.792596 3.728939 4.897544 2.296494 17 H 4.156116 4.125705 3.440651 5.592069 3.364709 18 C 3.754933 3.402985 3.880659 4.520267 2.415701 19 C 3.191586 3.402985 4.520267 3.880659 1.739123 20 H 3.152174 2.996695 4.592435 3.095843 2.169116 21 H 3.847656 4.549692 5.705448 4.709768 2.164125 22 H 4.279721 2.996695 3.095843 4.592435 3.274840 23 H 4.728313 4.549692 4.709768 5.705448 3.179410 11 12 13 14 15 11 C 0.000000 12 H 2.119065 0.000000 13 H 1.059296 2.756618 0.000000 14 C 1.275418 3.183814 1.860384 0.000000 15 H 1.860384 3.964510 1.833848 1.059296 0.000000 16 C 2.210860 3.364709 3.108391 1.399611 2.334667 17 H 3.183814 4.426972 3.964510 2.119065 2.756618 18 C 2.974248 3.273575 3.968674 2.699066 3.675000 19 C 2.699066 2.301605 3.675000 2.974248 3.968674 20 H 3.428267 2.297842 4.378832 3.885371 4.897040 21 H 2.819334 2.455614 3.572219 3.310842 4.134369 22 H 3.885371 4.109008 4.897040 3.428267 4.378832 23 H 3.310842 4.060575 4.134369 2.819334 3.572219 16 17 18 19 20 16 C 0.000000 17 H 1.074594 0.000000 18 C 1.739123 2.301605 0.000000 19 C 2.415701 3.273575 1.224067 0.000000 20 H 3.274840 4.109008 2.089304 1.075500 0.000000 21 H 3.179410 4.060575 2.081303 1.200042 1.757843 22 H 2.169116 2.297842 1.075500 2.089304 2.621175 23 H 2.164125 2.455614 1.200042 2.081303 3.046678 21 22 23 21 H 0.000000 22 H 3.046678 0.000000 23 H 2.362389 1.757843 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190967 -1.608632 1.069682 2 6 0 -0.190967 -1.608632 -1.069682 3 6 0 -0.957015 -0.333213 0.870656 4 1 0 -1.422190 0.300953 1.598484 5 6 0 -0.957015 -0.333213 -0.870656 6 1 0 -1.422190 0.300953 -1.598484 7 8 0 0.410767 -2.150568 0.000000 8 8 0 -0.090129 -2.146723 2.194858 9 8 0 -0.090129 -2.146723 -2.194858 10 6 0 -0.067462 1.432254 -1.148247 11 6 0 -0.645998 2.599969 -0.637709 12 1 0 -0.096935 1.293871 -2.213486 13 1 0 -1.171302 3.476440 -0.916924 14 6 0 -0.645998 2.599969 0.637709 15 1 0 -1.171302 3.476440 0.916924 16 6 0 -0.067462 1.432254 1.148247 17 1 0 -0.096935 1.293871 2.213486 18 6 0 1.530564 1.004076 0.612033 19 6 0 1.530564 1.004076 -0.612033 20 1 0 1.715417 0.207488 -1.310587 21 1 0 2.038250 1.930581 -1.181195 22 1 0 1.715417 0.207488 1.310587 23 1 0 2.038250 1.930581 1.181195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077324 0.7548501 0.6093631 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.2663976125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000100 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=8.89D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.323180953492 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.032125673 -0.042821883 0.136035671 2 6 0.032125673 -0.042821883 -0.136035671 3 6 -0.038329758 -0.033559903 -0.135663144 4 1 0.047599573 0.027704430 0.005336651 5 6 -0.038329758 -0.033559903 0.135663144 6 1 0.047599573 0.027704430 -0.005336651 7 8 -0.027052468 0.043728675 0.000000000 8 8 -0.006819462 -0.006316366 -0.046586842 9 8 -0.006819462 -0.006316366 0.046586842 10 6 -0.068506324 0.070150335 -0.073125705 11 6 0.002660667 0.010638372 -0.108227734 12 1 -0.009804025 -0.006054567 -0.028027613 13 1 0.010406171 -0.019752750 -0.059858317 14 6 0.002660667 0.010638372 0.108227734 15 1 0.010406171 -0.019752750 0.059858317 16 6 -0.068506324 0.070150335 0.073125705 17 1 -0.009804025 -0.006054567 0.028027613 18 6 0.052966973 -0.078614572 0.390331375 19 6 0.052966973 -0.078614572 -0.390331375 20 1 -0.011247242 0.033426319 -0.008059652 21 1 0.002473989 0.023336248 0.019582035 22 1 -0.011247242 0.033426319 0.008059652 23 1 0.002473989 0.023336248 -0.019582035 ------------------------------------------------------------------- Cartesian Forces: Max 0.390331375 RMS 0.084165814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.360817243 RMS 0.042107092 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 --- -0.08855 -0.01812 -0.01406 -0.00989 -0.00828 Eigenvalues --- -0.00271 0.00205 0.00495 0.00994 0.01042 Eigenvalues --- 0.01065 0.01405 0.01728 0.01970 0.02480 Eigenvalues --- 0.02754 0.03207 0.03234 0.03599 0.03798 Eigenvalues --- 0.04435 0.04625 0.04719 0.04874 0.05613 Eigenvalues --- 0.06061 0.06602 0.06607 0.06816 0.07375 Eigenvalues --- 0.08638 0.08764 0.09782 0.10892 0.12224 Eigenvalues --- 0.13577 0.14150 0.16524 0.17251 0.19843 Eigenvalues --- 0.20176 0.22860 0.25078 0.25311 0.26553 Eigenvalues --- 0.31273 0.33967 0.35222 0.36976 0.38571 Eigenvalues --- 0.41532 0.42684 0.43077 0.43527 0.43766 Eigenvalues --- 0.52908 0.58469 0.64453 0.79158 1.02991 Eigenvalues --- 1.04339 1.05919 1.31359 Eigenvectors required to have negative eigenvalues: R8 A15 A10 A16 A11 1 0.40079 -0.29730 -0.29730 -0.24574 -0.24574 R9 R12 D25 D15 D26 1 -0.18339 -0.18339 0.17443 -0.17443 0.16848 RFO step: Lambda0=2.345292684D-03 Lambda=-2.70747943D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.03524854 RMS(Int)= 0.00143082 Iteration 2 RMS(Cart)= 0.00253221 RMS(Int)= 0.00076589 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00076589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076589 ClnCor: largest displacement from symmetrization is 1.86D-01 for atom 6. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83656 -0.02346 0.00000 -0.00316 -0.00304 2.83352 R2 2.53533 0.05179 0.00000 0.02114 0.02132 2.55665 R3 2.36460 -0.04406 0.00000 -0.01744 -0.01744 2.34716 R4 2.83656 -0.02346 0.00000 -0.00402 -0.00411 2.83245 R5 2.53533 0.05179 0.00000 0.02468 0.02439 2.55972 R6 2.36460 -0.04406 0.00000 -0.01652 -0.01652 2.34808 R7 2.02500 0.02381 0.00000 0.00341 0.00271 2.02770 R8 3.29060 -0.02145 0.00000 -0.16486 -0.16516 3.12544 R9 3.44213 -0.02597 0.00000 0.01147 0.01140 3.45353 R10 3.33814 0.01524 0.00000 0.08284 0.08295 3.42109 R11 2.02500 0.02381 0.00000 0.01010 0.01022 2.03522 R12 3.44213 -0.02597 0.00000 0.01637 0.01505 3.45717 R13 3.33814 0.01524 0.00000 0.02060 0.02118 3.35933 R14 2.64488 0.03251 0.00000 -0.00283 -0.00248 2.64240 R15 2.03069 0.00979 0.00000 0.00350 0.00433 2.03502 R16 3.28647 -0.05153 0.00000 -0.00194 -0.00191 3.28456 R17 2.00178 0.03728 0.00000 0.01530 0.01530 2.01708 R18 2.41019 0.22153 0.00000 0.05203 0.05226 2.46245 R19 2.00178 0.03728 0.00000 0.01558 0.01558 2.01736 R20 2.64488 0.03251 0.00000 0.00625 0.00607 2.65095 R21 2.03069 0.00979 0.00000 0.00860 0.00931 2.03999 R22 3.28647 -0.05153 0.00000 -0.01091 -0.01085 3.27561 R23 2.31315 0.36082 0.00000 0.08690 0.08706 2.40021 R24 2.03240 0.03193 0.00000 0.01431 0.01431 2.04671 R25 2.26775 -0.02836 0.00000 -0.02889 -0.02889 2.23886 R26 2.03240 0.03193 0.00000 0.01415 0.01415 2.04655 R27 2.26775 -0.02836 0.00000 -0.02877 -0.02877 2.23898 A1 2.05601 -0.02147 0.00000 -0.03163 -0.03156 2.02445 A2 2.12439 0.03175 0.00000 0.03385 0.03378 2.15816 A3 2.10260 -0.01016 0.00000 -0.00198 -0.00205 2.10055 A4 2.05601 -0.02147 0.00000 -0.02942 -0.02946 2.02655 A5 2.12439 0.03175 0.00000 0.03562 0.03564 2.16003 A6 2.10260 -0.01016 0.00000 -0.00618 -0.00615 2.09645 A7 2.25794 -0.05466 0.00000 -0.01184 -0.01196 2.24598 A8 1.70378 0.02035 0.00000 0.03558 0.03547 1.73925 A9 2.31748 0.03278 0.00000 -0.03068 -0.03342 2.28406 A10 1.44729 -0.02407 0.00000 -0.05265 -0.05640 1.39090 A11 1.81671 -0.00078 0.00000 -0.08096 -0.08277 1.73394 A12 1.70378 0.02035 0.00000 0.03349 0.03374 1.73752 A13 2.25794 -0.05466 0.00000 -0.07383 -0.07398 2.18395 A14 2.31748 0.03278 0.00000 0.04374 0.04296 2.36044 A15 1.44729 -0.02407 0.00000 0.02501 0.02426 1.47155 A16 1.81671 -0.00078 0.00000 0.04715 0.04587 1.86258 A17 1.84560 0.00271 0.00000 -0.00533 -0.00560 1.84000 A18 1.87645 -0.01560 0.00000 0.01463 0.01303 1.88948 A19 2.22270 0.00662 0.00000 -0.03829 -0.03811 2.18459 A20 2.04620 -0.00456 0.00000 0.02412 0.02409 2.07029 A21 2.06322 0.00046 0.00000 -0.00144 -0.00165 2.06157 A22 1.87458 0.00397 0.00000 0.00907 0.00869 1.88327 A23 2.49668 -0.05401 0.00000 -0.03135 -0.03137 2.46531 A24 1.94418 0.00546 0.00000 -0.00238 -0.00230 1.94188 A25 1.83753 0.04755 0.00000 0.03255 0.03235 1.86988 A26 1.83753 0.04755 0.00000 0.03332 0.03350 1.87103 A27 1.94418 0.00546 0.00000 0.01318 0.01287 1.95705 A28 2.49668 -0.05401 0.00000 -0.04640 -0.04629 2.45040 A29 1.87645 -0.01560 0.00000 -0.04130 -0.04043 1.83602 A30 2.22270 0.00662 0.00000 0.03755 0.03617 2.25887 A31 2.04620 -0.00456 0.00000 0.00529 0.00509 2.05129 A32 2.06322 0.00046 0.00000 -0.00869 -0.00859 2.05463 A33 1.87458 0.00397 0.00000 -0.00530 -0.00521 1.86937 A34 1.88423 -0.00910 0.00000 -0.00389 -0.00399 1.88024 A35 1.71128 0.01211 0.00000 -0.00255 -0.00253 1.70875 A36 1.62324 0.01071 0.00000 0.00204 0.00202 1.62525 A37 2.27774 -0.01219 0.00000 -0.01064 -0.01102 2.26672 A38 2.06495 0.00199 0.00000 0.00219 0.00257 2.06752 A39 1.76305 0.00504 0.00000 0.01396 0.01396 1.77701 A40 1.88423 -0.00910 0.00000 0.00290 0.00282 1.88704 A41 1.71128 0.01211 0.00000 -0.00312 -0.00313 1.70815 A42 1.62324 0.01071 0.00000 -0.00774 -0.00767 1.61556 A43 2.27774 -0.01219 0.00000 -0.01295 -0.01318 2.26456 A44 2.06495 0.00199 0.00000 0.00469 0.00495 2.06990 A45 1.76305 0.00504 0.00000 0.01439 0.01438 1.77742 D1 -3.02804 -0.01545 0.00000 -0.07543 -0.07520 -3.10324 D2 0.20088 -0.00184 0.00000 0.00158 0.00244 0.20332 D3 0.09273 -0.00909 0.00000 -0.06240 -0.06257 0.03015 D4 -2.96154 0.00451 0.00000 0.01461 0.01507 -2.94647 D5 -0.33383 0.00345 0.00000 0.00879 0.00843 -0.32539 D6 2.82833 -0.00334 0.00000 -0.00453 -0.00422 2.82411 D7 -0.20088 0.00184 0.00000 0.01208 0.01248 -0.18840 D8 3.02804 0.01545 0.00000 -0.02941 -0.02767 3.00037 D9 2.96154 -0.00451 0.00000 0.01137 0.01107 2.97261 D10 -0.09273 0.00909 0.00000 -0.03012 -0.02908 -0.12181 D11 0.33383 -0.00345 0.00000 -0.01474 -0.01466 0.31917 D12 -2.82833 0.00334 0.00000 -0.01352 -0.01276 -2.84109 D13 1.91527 -0.02854 0.00000 -0.02157 -0.02324 1.89204 D14 1.42914 -0.01640 0.00000 -0.03450 -0.03488 1.39427 D15 -1.34437 -0.05025 0.00000 -0.12197 -0.12093 -1.46531 D16 -1.83050 -0.03811 0.00000 -0.13489 -0.13258 -1.96308 D17 0.00000 0.00000 0.00000 -0.00699 -0.00785 -0.00785 D18 3.04960 -0.02128 0.00000 0.02740 0.02934 3.07894 D19 -3.04960 0.02128 0.00000 0.07243 0.07050 -2.97910 D20 0.00000 0.00000 0.00000 0.10683 0.10768 0.10768 D21 2.08140 -0.04080 0.00000 0.04451 0.04295 2.12435 D22 -0.53346 -0.02255 0.00000 0.07686 0.07611 -0.45735 D23 -1.91527 0.02854 0.00000 0.04560 0.04382 -1.87146 D24 -1.42914 0.01640 0.00000 0.02710 0.02550 -1.40364 D25 1.34437 0.05025 0.00000 -0.00634 -0.00814 1.33623 D26 1.83050 0.03811 0.00000 -0.02484 -0.02645 1.80405 D27 -2.08140 0.04080 0.00000 0.07967 0.07929 -2.00211 D28 0.53346 0.02255 0.00000 0.03220 0.03174 0.56520 D29 -1.28692 -0.01280 0.00000 -0.03997 -0.04072 -1.32764 D30 1.72618 -0.02099 0.00000 -0.05257 -0.05376 1.67242 D31 0.03642 -0.00093 0.00000 -0.02500 -0.02524 0.01118 D32 3.04952 -0.00912 0.00000 -0.03761 -0.03828 3.01124 D33 2.32537 0.00072 0.00000 0.01604 0.01624 2.34161 D34 -0.94472 -0.00747 0.00000 0.00343 0.00320 -0.94151 D35 -1.65038 0.02410 0.00000 0.04136 0.04171 -1.60867 D36 0.74669 0.01213 0.00000 0.02559 0.02565 0.77234 D37 2.51951 0.01989 0.00000 0.03871 0.03879 2.55830 D38 0.91594 0.00040 0.00000 -0.00807 -0.00781 0.90813 D39 -2.97017 -0.01157 0.00000 -0.02384 -0.02387 -2.99405 D40 -1.19735 -0.00381 0.00000 -0.01071 -0.01074 -1.20808 D41 -3.00336 -0.00171 0.00000 0.03667 0.03718 -2.96618 D42 -0.60629 -0.01369 0.00000 0.02090 0.02112 -0.58517 D43 1.16654 -0.00592 0.00000 0.03403 0.03425 1.20079 D44 -3.06165 0.01187 0.00000 0.00094 0.00107 -3.06058 D45 0.00000 0.00000 0.00000 -0.00133 -0.00124 -0.00124 D46 0.00000 0.00000 0.00000 -0.01093 -0.01151 -0.01151 D47 3.06165 -0.01187 0.00000 -0.01320 -0.01383 3.04783 D48 -1.72618 0.02099 0.00000 0.01481 0.01500 -1.71118 D49 -3.04952 0.00912 0.00000 -0.00898 -0.00855 -3.05807 D50 0.94472 0.00747 0.00000 0.00346 0.00380 0.94852 D51 1.28692 0.01280 0.00000 0.02030 0.02006 1.30698 D52 -0.03642 0.00093 0.00000 -0.00350 -0.00349 -0.03991 D53 -2.32537 -0.00072 0.00000 0.00895 0.00887 -2.31650 D54 1.65038 -0.02410 0.00000 -0.04367 -0.04465 1.60574 D55 -0.74669 -0.01213 0.00000 -0.02721 -0.02783 -0.77451 D56 -2.51951 -0.01989 0.00000 -0.04146 -0.04207 -2.56158 D57 -0.91594 -0.00040 0.00000 -0.00217 -0.00243 -0.91837 D58 2.97017 0.01157 0.00000 0.01429 0.01439 2.98457 D59 1.19735 0.00381 0.00000 0.00004 0.00015 1.19749 D60 3.00336 0.00171 0.00000 0.00421 0.00392 3.00727 D61 0.60629 0.01369 0.00000 0.02067 0.02074 0.62702 D62 -1.16654 0.00592 0.00000 0.00642 0.00649 -1.16005 D63 0.00000 0.00000 0.00000 0.00981 0.00973 0.00973 D64 -2.06061 0.00163 0.00000 0.02199 0.02207 -2.03854 D65 1.81028 0.00831 0.00000 0.00433 0.00440 1.81467 D66 2.06061 -0.00163 0.00000 -0.00733 -0.00749 2.05312 D67 0.00000 0.00000 0.00000 0.00485 0.00485 0.00485 D68 -2.41230 0.00667 0.00000 -0.01281 -0.01283 -2.42513 D69 -1.81028 -0.00831 0.00000 0.00875 0.00860 -1.80168 D70 2.41230 -0.00667 0.00000 0.02093 0.02094 2.43324 D71 0.00000 0.00000 0.00000 0.00327 0.00326 0.00326 Item Value Threshold Converged? Maximum Force 0.360817 0.000450 NO RMS Force 0.042107 0.000300 NO Maximum Displacement 0.137045 0.001800 NO RMS Displacement 0.036685 0.001200 NO Predicted change in Energy=-8.887679D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161485 1.570586 1.097671 2 6 0 0.166098 1.590951 -1.056292 3 6 0 0.943387 0.318205 0.835991 4 1 0 1.477624 -0.297098 1.534097 5 6 0 0.954422 0.338652 -0.817756 6 1 0 1.399310 -0.269628 -1.587158 7 8 0 -0.453818 2.120338 0.025490 8 8 0 0.055891 2.094488 2.218873 9 8 0 0.046776 2.130301 -2.169305 10 6 0 0.054322 -1.442385 -1.183963 11 6 0 0.628105 -2.600085 -0.649409 12 1 0 0.100968 -1.287876 -2.248687 13 1 0 1.158742 -3.478324 -0.943431 14 6 0 0.630321 -2.568221 0.653271 15 1 0 1.151859 -3.436917 0.989445 16 6 0 0.061355 -1.387774 1.154002 17 1 0 0.089853 -1.234162 2.222155 18 6 0 -1.535363 -0.973360 0.621688 19 6 0 -1.537360 -0.994473 -0.648273 20 1 0 -1.710819 -0.191483 -1.353950 21 1 0 -2.039813 -1.915147 -1.199354 22 1 0 -1.710285 -0.149561 1.302717 23 1 0 -2.033680 -1.877988 1.202177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.154063 0.000000 3 C 1.499435 2.409314 0.000000 4 H 2.326142 3.463372 1.073014 0.000000 5 C 2.411487 1.498868 1.653910 2.491814 0.000000 6 H 3.482370 2.294425 2.534771 3.122359 1.076991 7 O 1.352921 1.354548 2.420078 3.442435 2.422521 8 O 1.242062 3.315479 2.419751 2.865297 3.620971 9 O 3.316559 1.242552 3.622072 4.653470 2.420849 10 C 3.780916 3.038078 2.823177 3.274954 2.028886 11 C 4.545824 4.236010 3.289716 3.285290 2.961587 12 H 4.401429 3.116680 3.578324 4.145634 2.328420 13 H 5.536435 5.166781 4.198375 4.044753 3.824506 14 C 4.188917 4.520710 2.909098 2.579104 3.273970 15 H 5.105648 5.516903 3.764034 3.203316 4.190451 16 C 2.960590 3.710683 1.946657 1.827530 2.768744 17 H 3.022616 4.328428 2.249403 1.810365 3.530196 18 C 3.094756 3.505178 2.803260 3.219924 3.161076 19 C 3.537502 3.122926 3.174944 3.786713 2.831064 20 H 3.552584 2.605473 3.478568 4.303271 2.769848 21 H 4.719361 4.144783 4.246171 4.739430 3.767050 22 H 2.550387 3.480677 2.734705 3.199698 3.440264 23 H 4.089296 4.687562 3.717565 3.865054 4.233483 6 7 8 9 10 6 H 0.000000 7 O 3.427340 0.000000 8 O 4.677573 2.251977 0.000000 9 O 2.815653 2.251182 4.388333 0.000000 10 C 1.829458 3.796575 4.908030 3.706082 0.000000 11 C 2.627767 4.889626 5.531138 5.002457 1.398300 12 H 1.777678 4.134682 5.603705 3.419528 1.076887 13 H 3.281461 5.906283 6.501744 5.847727 2.328658 14 C 3.300666 4.853046 4.951963 5.512130 2.230406 15 H 4.090456 5.864341 5.771402 6.495601 3.147451 16 C 3.248743 3.720993 3.641446 4.839569 2.338613 17 H 4.141965 4.046428 3.328825 5.532304 3.412662 18 C 3.739859 3.331090 3.807201 4.463801 2.451011 19 C 3.167165 3.366017 4.505625 3.819325 1.738114 20 H 3.119839 2.971098 4.594779 3.024009 2.170109 21 H 3.832191 4.505637 5.670399 4.654063 2.146891 22 H 4.246807 2.891791 2.999079 4.509985 3.311918 23 H 4.706658 4.457260 4.602233 5.635741 3.200495 11 12 13 14 15 11 C 0.000000 12 H 2.134819 0.000000 13 H 1.067394 2.760551 0.000000 14 C 1.303072 3.215721 1.912322 0.000000 15 H 1.913230 4.025946 1.933331 1.067542 0.000000 16 C 2.245706 3.404385 3.158145 1.402822 2.327072 17 H 3.225112 4.471179 4.024888 2.129136 2.738533 18 C 2.990404 3.318968 3.997830 2.689752 3.664085 19 C 2.695779 2.309010 3.677716 2.978177 3.984915 20 H 3.430496 2.298957 4.382492 3.893425 4.921307 21 H 2.808801 2.465261 3.569282 3.314866 4.158533 22 H 3.909467 4.145945 4.935297 3.427846 4.369979 23 H 3.321881 4.100417 4.166086 2.806175 3.552911 16 17 18 19 20 16 C 0.000000 17 H 1.079519 0.000000 18 C 1.733380 2.295831 0.000000 19 C 2.441059 3.308267 1.270137 0.000000 20 H 3.295685 4.137406 2.131962 1.082988 0.000000 21 H 3.198642 4.087290 2.111309 1.184816 1.761577 22 H 2.166563 2.293953 1.083071 2.133105 2.656997 23 H 2.152163 2.442184 1.184753 2.109762 3.079338 21 22 23 21 H 0.000000 22 H 3.079974 0.000000 23 H 2.401826 1.761293 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(O1),X(C10H10O2)] New FWG=C01 [X(C10H10O3)] 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 1.586031 1.072061 0.187382 2 6 0 1.577469 -1.081874 0.209235 3 6 0 0.322561 0.833392 0.958736 4 1 0 -0.288595 1.543911 1.481240 5 6 0 0.320725 -0.820338 0.983055 6 1 0 -0.302198 -1.577962 1.427895 7 8 0 2.127434 -0.012264 -0.413880 8 8 0 2.125938 2.185296 0.078180 9 8 0 2.103006 -2.202900 0.104132 10 6 0 -1.456048 -1.170003 0.068072 11 6 0 -2.612110 -0.615471 0.625975 12 1 0 -1.316297 -2.236283 0.124684 13 1 0 -3.499432 -0.893485 1.150092 14 6 0 -2.562809 0.686645 0.618207 15 1 0 -3.432049 1.038549 1.128336 16 6 0 -1.370170 1.167007 0.057160 17 1 0 -1.202541 2.233213 0.078747 18 6 0 -0.947115 0.616392 -1.531063 19 6 0 -0.985231 -0.653149 -1.523227 20 1 0 -0.190093 -1.370837 -1.683042 21 1 0 -1.908182 -1.195934 -2.030509 22 1 0 -0.112565 1.284953 -1.703100 23 1 0 -1.838893 1.204859 -2.042999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3052265 0.7708471 0.6186599 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.3743769762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= -0.501551 -0.501581 0.502781 0.494038 Ang=-240.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.234167431292 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0050 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 0.026892788 -0.036046734 0.107212673 2 6 0.024974968 -0.036045878 -0.107294678 3 6 -0.033920001 -0.041960204 -0.127655412 4 1 0.046844556 0.028214922 0.005654118 5 6 -0.036247947 -0.030892668 0.119416197 6 1 0.045189697 0.025444103 -0.000813503 7 8 -0.018819791 0.035478958 0.000631502 8 8 -0.007326679 -0.002477702 -0.033501948 9 8 -0.006573902 -0.002675715 0.033714329 10 6 -0.069477822 0.060312418 -0.057294639 11 6 0.003417872 0.006851780 -0.062863312 12 1 -0.008043012 -0.005316560 -0.024091620 13 1 0.006402043 -0.013569807 -0.049400899 14 6 0.004124922 0.008711375 0.065136221 15 1 0.006496640 -0.011249610 0.049734671 16 6 -0.066777795 0.067622007 0.058481274 17 1 -0.009080969 -0.006870620 0.024928833 18 6 0.058283243 -0.066681279 0.296736132 19 6 0.056701694 -0.076593920 -0.297260207 20 1 -0.010494663 0.028756971 -0.002362862 21 1 -0.000834634 0.020424121 0.019319227 22 1 -0.011100097 0.028786109 0.001382097 23 1 -0.000631110 0.019777937 -0.019808195 ------------------------------------------------------------------- Cartesian Forces: Max 0.297260207 RMS 0.066862778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.263730850 RMS 0.032140689 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 --- -0.08713 -0.01968 -0.01050 -0.00854 -0.00623 Eigenvalues --- -0.00276 0.00206 0.00495 0.01019 0.01041 Eigenvalues --- 0.01065 0.01405 0.01876 0.02459 0.02478 Eigenvalues --- 0.03044 0.03228 0.03426 0.03605 0.03798 Eigenvalues --- 0.04435 0.04688 0.04714 0.04894 0.05609 Eigenvalues --- 0.06060 0.06599 0.06605 0.06830 0.07366 Eigenvalues --- 0.08616 0.08762 0.09725 0.10883 0.12178 Eigenvalues --- 0.13474 0.14143 0.16522 0.17215 0.19836 Eigenvalues --- 0.20159 0.22810 0.25041 0.25311 0.26544 Eigenvalues --- 0.31267 0.33940 0.35210 0.36962 0.38551 Eigenvalues --- 0.41527 0.42685 0.43077 0.43525 0.43759 Eigenvalues --- 0.52885 0.58445 0.64446 0.79069 1.02990 Eigenvalues --- 1.04315 1.05921 1.29483 Eigenvectors required to have negative eigenvalues: R8 A10 A15 A11 A16 1 0.37537 -0.31194 -0.29049 -0.26082 -0.23645 D16 D15 R9 D25 R12 1 -0.19563 -0.19227 -0.18724 0.18177 -0.17645 RFO step: Lambda0=3.174412725D-03 Lambda=-2.16331482D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.03169809 RMS(Int)= 0.00111460 Iteration 2 RMS(Cart)= 0.00132005 RMS(Int)= 0.00063219 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00063219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83352 -0.01602 0.00000 -0.00270 -0.00263 2.83089 R2 2.55665 0.04019 0.00000 0.01994 0.01966 2.57631 R3 2.34716 -0.03066 0.00000 -0.01184 -0.01184 2.33532 R4 2.83245 -0.01643 0.00000 0.00672 0.00669 2.83914 R5 2.55972 0.04027 0.00000 0.01550 0.01570 2.57543 R6 2.34808 -0.03073 0.00000 -0.01325 -0.01325 2.33483 R7 2.02770 0.01786 0.00000 0.00836 0.00874 2.03645 R8 3.12544 -0.02891 0.00000 -0.15182 -0.15201 2.97343 R9 3.45353 -0.01829 0.00000 0.02898 0.02726 3.48079 R10 3.42109 0.01382 0.00000 0.02510 0.02559 3.44668 R11 2.03522 0.01797 0.00000 0.01452 0.01387 2.04909 R12 3.45717 -0.02113 0.00000 -0.06040 -0.05922 3.39795 R13 3.35933 0.01334 0.00000 0.00450 0.00469 3.36401 R14 2.64240 0.02455 0.00000 0.01455 0.01423 2.65663 R15 2.03502 0.00917 0.00000 0.01340 0.01298 2.04800 R16 3.28456 -0.05376 0.00000 -0.03928 -0.03870 3.24586 R17 2.01708 0.02796 0.00000 0.01157 0.01157 2.02866 R18 2.46245 0.15764 0.00000 0.02953 0.02986 2.49231 R19 2.01736 0.02799 0.00000 0.01128 0.01128 2.02865 R20 2.65095 0.02412 0.00000 0.00619 0.00676 2.65771 R21 2.03999 0.00816 0.00000 0.00315 0.00347 2.04347 R22 3.27561 -0.05158 0.00000 -0.11738 -0.11801 3.15760 R23 2.40021 0.26373 0.00000 0.06941 0.06930 2.46952 R24 2.04671 0.02456 0.00000 0.01476 0.01476 2.06147 R25 2.23886 -0.02454 0.00000 -0.01970 -0.01970 2.21915 R26 2.04655 0.02454 0.00000 0.01159 0.01159 2.05814 R27 2.23898 -0.02450 0.00000 -0.02560 -0.02560 2.21338 A1 2.02445 -0.01904 0.00000 -0.02611 -0.02590 1.99854 A2 2.15816 0.02772 0.00000 0.03184 0.03173 2.18990 A3 2.10055 -0.00864 0.00000 -0.00575 -0.00585 2.09470 A4 2.02655 -0.01867 0.00000 -0.02626 -0.02651 2.00004 A5 2.16003 0.02763 0.00000 0.02735 0.02740 2.18743 A6 2.09645 -0.00884 0.00000 -0.00079 -0.00073 2.09572 A7 2.24598 -0.04549 0.00000 -0.06578 -0.06678 2.17920 A8 1.73925 0.01824 0.00000 0.03246 0.03241 1.77166 A9 2.28406 0.02455 0.00000 0.03863 0.03916 2.32322 A10 1.39090 -0.02421 0.00000 0.03095 0.03140 1.42229 A11 1.73394 -0.00369 0.00000 0.05435 0.05403 1.78797 A12 1.73752 0.01810 0.00000 0.02870 0.02885 1.76637 A13 2.18395 -0.04650 0.00000 -0.05181 -0.05119 2.13277 A14 2.36044 0.02768 0.00000 0.02085 0.01910 2.37954 A15 1.47155 -0.02043 0.00000 -0.05492 -0.05540 1.41615 A16 1.86258 -0.00214 0.00000 -0.04385 -0.04352 1.81907 A17 1.84000 0.00206 0.00000 -0.00546 -0.00554 1.83446 A18 1.88948 -0.01516 0.00000 -0.01735 -0.01675 1.87272 A19 2.18459 0.00782 0.00000 0.05428 0.05456 2.23916 A20 2.07029 -0.00380 0.00000 -0.01568 -0.01640 2.05389 A21 2.06157 -0.00090 0.00000 -0.02314 -0.02411 2.03746 A22 1.88327 0.00487 0.00000 -0.00587 -0.00640 1.87687 A23 2.46531 -0.04558 0.00000 -0.04309 -0.04313 2.42218 A24 1.94188 0.00508 0.00000 0.01004 0.01000 1.95188 A25 1.86988 0.03966 0.00000 0.03422 0.03428 1.90416 A26 1.87103 0.04046 0.00000 0.03127 0.03082 1.90184 A27 1.95705 0.00387 0.00000 -0.00558 -0.00490 1.95216 A28 2.45040 -0.04502 0.00000 -0.02709 -0.02744 2.42296 A29 1.83602 -0.01462 0.00000 -0.02026 -0.02125 1.81477 A30 2.25887 0.00907 0.00000 -0.02595 -0.02614 2.23273 A31 2.05129 -0.00475 0.00000 0.01032 0.00959 2.06089 A32 2.05463 -0.00176 0.00000 0.01272 0.01167 2.06630 A33 1.86937 0.00553 0.00000 0.02845 0.02795 1.89733 A34 1.88024 -0.00493 0.00000 0.01615 0.01611 1.89635 A35 1.70875 0.01013 0.00000 0.01804 0.01875 1.72750 A36 1.62525 0.01035 0.00000 0.01117 0.01105 1.63630 A37 2.26672 -0.01259 0.00000 -0.03124 -0.03163 2.23509 A38 2.06752 -0.00054 0.00000 -0.00642 -0.00673 2.06079 A39 1.77701 0.00641 0.00000 0.01196 0.01149 1.78850 A40 1.88704 -0.00586 0.00000 -0.00740 -0.00677 1.88028 A41 1.70815 0.01101 0.00000 0.00308 0.00229 1.71044 A42 1.61556 0.01038 0.00000 0.01531 0.01532 1.63088 A43 2.26456 -0.01263 0.00000 -0.01387 -0.01373 2.25084 A44 2.06990 -0.00031 0.00000 -0.00362 -0.00393 2.06597 A45 1.77742 0.00638 0.00000 0.01530 0.01534 1.79276 D1 -3.10324 -0.01249 0.00000 0.03445 0.03233 -3.07091 D2 0.20332 -0.00104 0.00000 -0.00362 -0.00424 0.19909 D3 0.03015 -0.00766 0.00000 0.03120 0.03009 0.06024 D4 -2.94647 0.00378 0.00000 -0.00687 -0.00647 -2.95294 D5 -0.32539 0.00350 0.00000 0.01208 0.01237 -0.31302 D6 2.82411 -0.00134 0.00000 0.01503 0.01428 2.83838 D7 -0.18840 0.00282 0.00000 0.00850 0.00779 -0.18061 D8 3.00037 0.01474 0.00000 0.04910 0.04710 3.04747 D9 2.97261 -0.00390 0.00000 -0.00968 -0.00945 2.96316 D10 -0.12181 0.00802 0.00000 0.03092 0.02986 -0.09194 D11 0.31917 -0.00415 0.00000 -0.01420 -0.01385 0.30532 D12 -2.84109 0.00275 0.00000 0.00363 0.00276 -2.83833 D13 1.89204 -0.02611 0.00000 -0.04783 -0.04613 1.84591 D14 1.39427 -0.01589 0.00000 -0.02687 -0.02549 1.36877 D15 -1.46531 -0.04515 0.00000 -0.00383 -0.00311 -1.46842 D16 -1.96308 -0.03493 0.00000 0.01713 0.01752 -1.94556 D17 -0.00785 -0.00115 0.00000 -0.00290 -0.00219 -0.01003 D18 3.07894 -0.01833 0.00000 -0.05323 -0.05346 3.02549 D19 -2.97910 0.02059 0.00000 -0.02742 -0.02809 -3.00719 D20 0.10768 0.00341 0.00000 -0.07775 -0.07936 0.02833 D21 2.12435 -0.03426 0.00000 -0.07828 -0.07692 2.04743 D22 -0.45735 -0.01789 0.00000 -0.01927 -0.01899 -0.47634 D23 -1.87146 0.02364 0.00000 0.00609 0.00805 -1.86341 D24 -1.40364 0.01305 0.00000 0.00784 0.00904 -1.39460 D25 1.33623 0.04199 0.00000 0.06408 0.06499 1.40123 D26 1.80405 0.03140 0.00000 0.06584 0.06598 1.87003 D27 -2.00211 0.03287 0.00000 -0.00995 -0.00901 -2.01112 D28 0.56520 0.01685 0.00000 0.00237 0.00353 0.56873 D29 -1.32764 -0.01064 0.00000 0.02614 0.02643 -1.30121 D30 1.67242 -0.01565 0.00000 0.04404 0.04406 1.71648 D31 0.01118 -0.00206 0.00000 0.04434 0.04421 0.05540 D32 3.01124 -0.00706 0.00000 0.06223 0.06184 3.07309 D33 2.34161 0.00030 0.00000 -0.01445 -0.01408 2.32753 D34 -0.94151 -0.00471 0.00000 0.00345 0.00355 -0.93796 D35 -1.60867 0.02073 0.00000 -0.00196 -0.00262 -1.61129 D36 0.77234 0.00941 0.00000 -0.02051 -0.02102 0.75131 D37 2.55830 0.01828 0.00000 -0.00247 -0.00291 2.55539 D38 0.90813 -0.00039 0.00000 0.01656 0.01632 0.92445 D39 -2.99405 -0.01171 0.00000 -0.00199 -0.00208 -2.99613 D40 -1.20808 -0.00284 0.00000 0.01606 0.01603 -1.19205 D41 -2.96618 -0.00166 0.00000 -0.03967 -0.03979 -3.00597 D42 -0.58517 -0.01298 0.00000 -0.05822 -0.05819 -0.64336 D43 1.20079 -0.00411 0.00000 -0.04018 -0.04008 1.16072 D44 -3.06058 0.00857 0.00000 0.02254 0.02262 -3.03796 D45 -0.00124 -0.00027 0.00000 0.00875 0.00836 0.00712 D46 -0.01151 -0.00110 0.00000 0.02823 0.02885 0.01734 D47 3.04783 -0.00993 0.00000 0.01445 0.01460 3.06243 D48 -1.71118 0.01387 0.00000 0.06001 0.06030 -1.65089 D49 -3.05807 0.00607 0.00000 0.06775 0.06789 -2.99018 D50 0.94852 0.00460 0.00000 -0.00388 -0.00395 0.94457 D51 1.30698 0.00888 0.00000 0.04453 0.04487 1.35185 D52 -0.03991 0.00108 0.00000 0.05227 0.05246 0.01255 D53 -2.31650 -0.00039 0.00000 -0.01937 -0.01938 -2.33588 D54 1.60574 -0.02068 0.00000 -0.05374 -0.05356 1.55217 D55 -0.77451 -0.00936 0.00000 -0.03656 -0.03658 -0.81109 D56 -2.56158 -0.01832 0.00000 -0.05196 -0.05187 -2.61346 D57 -0.91837 0.00002 0.00000 0.02178 0.02209 -0.89628 D58 2.98457 0.01135 0.00000 0.03895 0.03907 3.02364 D59 1.19749 0.00238 0.00000 0.02355 0.02378 1.22127 D60 3.00727 0.00294 0.00000 -0.03574 -0.03612 2.97116 D61 0.62702 0.01426 0.00000 -0.01857 -0.01914 0.60789 D62 -1.16005 0.00530 0.00000 -0.03397 -0.03443 -1.19448 D63 0.00973 0.00044 0.00000 -0.03018 -0.03058 -0.02085 D64 -2.03854 0.00020 0.00000 -0.01563 -0.01600 -2.05454 D65 1.81467 0.00933 0.00000 -0.01774 -0.01790 1.79678 D66 2.05312 0.00052 0.00000 -0.00949 -0.00989 2.04323 D67 0.00485 0.00028 0.00000 0.00506 0.00469 0.00954 D68 -2.42513 0.00942 0.00000 0.00294 0.00280 -2.42233 D69 -1.80168 -0.00888 0.00000 -0.05121 -0.05128 -1.85296 D70 2.43324 -0.00912 0.00000 -0.03666 -0.03670 2.39653 D71 0.00326 0.00001 0.00000 -0.03878 -0.03859 -0.03533 Item Value Threshold Converged? Maximum Force 0.263731 0.000450 NO RMS Force 0.032141 0.000300 NO Maximum Displacement 0.115178 0.001800 NO RMS Displacement 0.031988 0.001200 NO Predicted change in Energy=-6.988746D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164221 1.552003 1.080627 2 6 0 0.160710 1.554706 -1.083741 3 6 0 0.942490 0.307110 0.782846 4 1 0 1.446340 -0.295552 1.520573 5 6 0 0.951276 0.311205 -0.790594 6 1 0 1.422641 -0.271878 -1.573926 7 8 0 -0.459472 2.101154 -0.000160 8 8 0 0.050748 2.077909 2.193167 9 8 0 0.044652 2.082226 -2.194963 10 6 0 0.067711 -1.385365 -1.177014 11 6 0 0.632808 -2.561845 -0.654598 12 1 0 0.096475 -1.247120 -2.251530 13 1 0 1.162088 -3.427846 -1.004380 14 6 0 0.609879 -2.573472 0.664023 15 1 0 1.142401 -3.437129 1.014662 16 6 0 0.018091 -1.409992 1.187529 17 1 0 0.074136 -1.246514 2.254986 18 6 0 -1.511032 -0.990307 0.660595 19 6 0 -1.516582 -0.987208 -0.646202 20 1 0 -1.701208 -0.158470 -1.328327 21 1 0 -2.007106 -1.893522 -1.202843 22 1 0 -1.700476 -0.154802 1.335924 23 1 0 -2.031411 -1.886250 1.213346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.164372 0.000000 3 C 1.498043 2.377355 0.000000 4 H 2.291471 3.443653 1.077640 0.000000 5 C 2.379181 1.502406 1.573470 2.440233 0.000000 6 H 3.457862 2.273578 2.473893 3.094680 1.084333 7 O 1.363327 1.362857 2.407735 3.418911 2.412243 8 O 1.235799 3.320234 2.433092 2.834322 3.582600 9 O 3.320380 1.235541 3.581130 4.628582 2.435310 10 C 3.705993 2.943020 2.733269 3.219517 1.951501 11 C 4.489357 4.165696 3.223825 3.244886 2.893843 12 H 4.352350 3.036130 3.512664 4.117813 2.300738 13 H 5.490163 5.082802 4.146360 4.033293 3.751086 14 C 4.170337 4.505362 2.902155 2.573376 3.248665 15 H 5.084547 5.503219 3.756731 3.196534 4.164791 16 C 2.967524 3.737437 1.991663 1.841953 2.783222 17 H 3.036269 4.359062 2.309759 1.823907 3.531490 18 C 3.073474 3.509205 2.778131 3.157261 3.140516 19 C 3.500661 3.076699 3.124816 3.735266 2.792319 20 H 3.494081 2.541954 3.415107 4.247597 2.746893 21 H 4.669105 4.074787 4.181609 4.679401 3.712518 22 H 2.540759 3.498744 2.739439 3.155369 3.430893 23 H 4.081666 4.682113 3.720248 3.836595 4.212007 6 7 8 9 10 6 H 0.000000 7 O 3.413264 0.000000 8 O 4.646997 2.252009 0.000000 9 O 2.797561 2.252035 4.388136 0.000000 10 C 1.798118 3.717355 4.832461 3.613992 0.000000 11 C 2.590936 4.833728 5.475023 4.928087 1.405830 12 H 1.780158 4.072921 5.550968 3.330230 1.083755 13 H 3.217515 5.848740 6.463182 5.746916 2.323615 14 C 3.311546 4.841155 4.928109 5.492614 2.257202 15 H 4.098553 5.853925 5.744234 6.478428 3.188751 16 C 3.300560 3.737221 3.630128 4.861846 2.365191 17 H 4.174799 4.071523 3.325080 5.557286 3.434814 18 C 3.757082 3.331592 3.768539 4.473793 2.454650 19 C 3.164080 3.327586 4.462452 3.775916 1.717637 20 H 3.135540 2.900316 4.524562 2.969815 2.158065 21 H 3.811902 4.449613 5.616041 4.582640 2.136295 22 H 4.270222 2.900784 2.964229 4.529562 3.309929 23 H 4.722876 4.454546 4.583667 5.628091 3.220407 11 12 13 14 15 11 C 0.000000 12 H 2.136901 0.000000 13 H 1.073518 2.728823 0.000000 14 C 1.318872 3.243955 1.954088 0.000000 15 H 1.952495 4.069166 2.019160 1.073513 0.000000 16 C 2.257891 3.443806 3.191383 1.406398 2.324487 17 H 3.241588 4.506572 4.070052 2.139861 2.734664 18 C 2.965723 3.336241 3.982374 2.646637 3.626707 19 C 2.664476 2.290543 3.641466 2.958844 3.978790 20 H 3.417273 2.295458 4.358007 3.891377 4.932070 21 H 2.777836 2.437751 3.526659 3.285746 4.149631 22 H 3.898749 4.158367 4.938027 3.411620 4.354173 23 H 3.323207 4.116035 4.182494 2.783961 3.538047 16 17 18 19 20 16 C 0.000000 17 H 1.081356 0.000000 18 C 1.670932 2.262848 0.000000 19 C 2.428278 3.318812 1.306812 0.000000 20 H 3.294211 4.144372 2.164239 1.089123 0.000000 21 H 3.170031 4.087391 2.129386 1.171268 1.766275 22 H 2.133306 2.277225 1.090884 2.157670 2.664254 23 H 2.104268 2.434667 1.174326 2.128671 3.091013 21 22 23 21 H 0.000000 22 H 3.092330 0.000000 23 H 2.416321 1.767047 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 1.554366 1.087362 0.209081 2 6 0 1.570179 -1.076859 0.189010 3 6 0 0.303192 0.776162 0.971874 4 1 0 -0.309172 1.506370 1.474980 5 6 0 0.316698 -0.797246 0.968642 6 1 0 -0.266559 -1.587658 1.427815 7 8 0 2.116553 0.014719 -0.417052 8 8 0 2.074705 2.203860 0.109691 9 8 0 2.105591 -2.183988 0.070007 10 6 0 -1.368137 -1.186930 0.064300 11 6 0 -2.553619 -0.675917 0.620947 12 1 0 -1.223714 -2.260793 0.086283 13 1 0 -3.423000 -1.034933 1.138368 14 6 0 -2.572969 0.642750 0.608004 15 1 0 -3.444271 0.984110 1.134060 16 6 0 -1.406523 1.177737 0.032548 17 1 0 -1.250093 2.245685 0.098493 18 6 0 -0.967632 0.665146 -1.496059 19 6 0 -0.956581 -0.641527 -1.511592 20 1 0 -0.121845 -1.317254 -1.692691 21 1 0 -1.854317 -1.199752 -2.015897 22 1 0 -0.134279 1.346886 -1.671499 23 1 0 -1.861385 1.216553 -2.021604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3106996 0.7870459 0.6268838 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9253176811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.007812 0.000263 -0.007388 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.165442054420 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0035 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 0.020375778 -0.030797451 0.085803145 2 6 0.019756595 -0.030516640 -0.084855932 3 6 -0.028151507 -0.035312785 -0.096895249 4 1 0.044284222 0.025294687 0.002089604 5 6 -0.034980472 -0.039440635 0.093415935 6 1 0.047600124 0.027941083 0.001153024 7 8 -0.012759697 0.030293522 -0.000039589 8 8 -0.006858763 -0.000196429 -0.024135510 9 8 -0.006801760 -0.000220803 0.023986281 10 6 -0.068826847 0.055581837 -0.048224851 11 6 0.005804034 0.006109651 -0.040146961 12 1 -0.007623499 -0.005943177 -0.020853157 13 1 0.004750668 -0.006820284 -0.041700553 14 6 0.003650337 0.005183030 0.041098249 15 1 0.003161396 -0.007667147 0.041939410 16 6 -0.061281252 0.054329531 0.047084841 17 1 -0.006532318 -0.005423243 0.022398297 18 6 0.055786782 -0.063859083 0.237397096 19 6 0.059956821 -0.062021116 -0.239695555 20 1 -0.011700074 0.024902936 0.002502642 21 1 -0.003785592 0.016721206 0.018227929 22 1 -0.011766018 0.024999749 -0.002262340 23 1 -0.004058958 0.016861561 -0.018286756 ------------------------------------------------------------------- Cartesian Forces: Max 0.239695555 RMS 0.054723137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.205210938 RMS 0.025702055 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 --- -0.08440 -0.02630 -0.01198 -0.00815 -0.00684 Eigenvalues --- -0.00278 0.00206 0.00506 0.01027 0.01040 Eigenvalues --- 0.01064 0.01402 0.01894 0.02474 0.02560 Eigenvalues --- 0.03150 0.03222 0.03598 0.03795 0.04418 Eigenvalues --- 0.04517 0.04682 0.04835 0.05601 0.06056 Eigenvalues --- 0.06399 0.06599 0.06638 0.07300 0.08061 Eigenvalues --- 0.08564 0.08964 0.09712 0.10883 0.12575 Eigenvalues --- 0.13239 0.14147 0.16520 0.17190 0.19843 Eigenvalues --- 0.20149 0.22770 0.25047 0.25313 0.26553 Eigenvalues --- 0.31266 0.33898 0.35204 0.36946 0.38550 Eigenvalues --- 0.41540 0.42681 0.43077 0.43524 0.43752 Eigenvalues --- 0.52880 0.58427 0.64436 0.78993 1.02989 Eigenvalues --- 1.04338 1.05927 1.28567 Eigenvectors required to have negative eigenvalues: R8 A15 A10 A16 A11 1 -0.32794 0.30827 0.29290 0.25021 0.23743 D25 D15 R12 D26 D16 1 -0.21251 0.20037 0.20018 -0.19953 0.18914 RFO step: Lambda0=8.995490135D-03 Lambda=-1.69675389D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.02831483 RMS(Int)= 0.00174165 Iteration 2 RMS(Cart)= 0.00281237 RMS(Int)= 0.00102008 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00102007 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83089 -0.01057 0.00000 0.00174 0.00166 2.83255 R2 2.57631 0.03315 0.00000 0.01379 0.01405 2.59037 R3 2.33532 -0.02118 0.00000 -0.00810 -0.00810 2.32722 R4 2.83914 -0.01048 0.00000 0.00013 0.00020 2.83934 R5 2.57543 0.03298 0.00000 0.01545 0.01507 2.59050 R6 2.33483 -0.02103 0.00000 -0.00724 -0.00724 2.32759 R7 2.03645 0.01376 0.00000 0.00770 0.00694 2.04339 R8 2.97343 -0.01943 0.00000 -0.09117 -0.09144 2.88199 R9 3.48079 -0.01289 0.00000 -0.00863 -0.00684 3.47394 R10 3.44668 0.01218 0.00000 0.01629 0.01629 3.46298 R11 2.04909 0.01325 0.00000 0.01237 0.01239 2.06148 R12 3.39795 -0.01455 0.00000 -0.01325 -0.01629 3.38166 R13 3.36401 0.01217 0.00000 -0.03645 -0.03620 3.32781 R14 2.65663 0.01962 0.00000 0.00862 0.00878 2.66541 R15 2.04800 0.00779 0.00000 0.00955 0.01136 2.05936 R16 3.24586 -0.05029 0.00000 -0.12747 -0.12794 3.11792 R17 2.02866 0.02143 0.00000 0.00869 0.00869 2.03734 R18 2.49231 0.12010 0.00000 0.02312 0.02296 2.51527 R19 2.02865 0.02144 0.00000 0.00886 0.00886 2.03750 R20 2.65771 0.01817 0.00000 0.01566 0.01539 2.67310 R21 2.04347 0.00860 0.00000 0.01229 0.01247 2.05594 R22 3.15760 -0.04545 0.00000 -0.12895 -0.12813 3.02947 R23 2.46952 0.20521 0.00000 0.06821 0.06875 2.53827 R24 2.06147 0.01979 0.00000 0.01233 0.01233 2.07380 R25 2.21915 -0.01967 0.00000 -0.01699 -0.01699 2.20216 R26 2.05814 0.01937 0.00000 0.01194 0.01194 2.07009 R27 2.21338 -0.02002 0.00000 -0.01722 -0.01722 2.19616 A1 1.99854 -0.01603 0.00000 -0.01809 -0.01826 1.98028 A2 2.18990 0.02365 0.00000 0.02165 0.02172 2.21162 A3 2.09470 -0.00757 0.00000 -0.00348 -0.00342 2.09128 A4 2.00004 -0.01604 0.00000 -0.01528 -0.01501 1.98502 A5 2.18743 0.02359 0.00000 0.02276 0.02262 2.21005 A6 2.09572 -0.00754 0.00000 -0.00747 -0.00761 2.08810 A7 2.17920 -0.03788 0.00000 -0.03646 -0.03575 2.14345 A8 1.77166 0.01471 0.00000 0.02064 0.02088 1.79253 A9 2.32322 0.02140 0.00000 0.01141 0.01014 2.33336 A10 1.42229 -0.01978 0.00000 -0.02644 -0.02813 1.39417 A11 1.78797 -0.00335 0.00000 -0.01925 -0.02022 1.76775 A12 1.76637 0.01469 0.00000 0.01889 0.01857 1.78494 A13 2.13277 -0.03693 0.00000 -0.08257 -0.08370 2.04907 A14 2.37954 0.02101 0.00000 0.06957 0.06907 2.44862 A15 1.41615 -0.01913 0.00000 0.04168 0.03879 1.45494 A16 1.81907 -0.00342 0.00000 0.08615 0.08288 1.90195 A17 1.83446 0.00361 0.00000 -0.00252 -0.00279 1.83167 A18 1.87272 -0.01421 0.00000 0.01106 0.00994 1.88266 A19 2.23916 0.00959 0.00000 -0.02123 -0.02139 2.21776 A20 2.05389 -0.00341 0.00000 0.00088 0.00087 2.05476 A21 2.03746 -0.00184 0.00000 0.00016 0.00075 2.03821 A22 1.87687 0.00518 0.00000 0.02102 0.02048 1.89735 A23 2.42218 -0.03908 0.00000 -0.02677 -0.02665 2.39553 A24 1.95188 0.00465 0.00000 -0.00473 -0.00485 1.94703 A25 1.90416 0.03389 0.00000 0.03068 0.03060 1.93476 A26 1.90184 0.03457 0.00000 0.03200 0.03227 1.93411 A27 1.95216 0.00394 0.00000 0.00594 0.00550 1.95766 A28 2.42296 -0.03912 0.00000 -0.03772 -0.03756 2.38540 A29 1.81477 -0.01340 0.00000 -0.03175 -0.03099 1.78378 A30 2.23273 0.00894 0.00000 0.04153 0.04102 2.27376 A31 2.06089 -0.00383 0.00000 -0.01717 -0.01736 2.04352 A32 2.06630 -0.00299 0.00000 -0.00810 -0.00832 2.05798 A33 1.89733 0.00674 0.00000 0.01274 0.01292 1.91025 A34 1.89635 -0.00377 0.00000 0.00584 0.00633 1.90268 A35 1.72750 0.01085 0.00000 0.02074 0.02055 1.74805 A36 1.63630 0.01068 0.00000 0.02788 0.02810 1.66440 A37 2.23509 -0.01285 0.00000 -0.02984 -0.03035 2.20474 A38 2.06079 -0.00236 0.00000 -0.01422 -0.01453 2.04625 A39 1.78850 0.00643 0.00000 0.01354 0.01279 1.80129 A40 1.88028 -0.00277 0.00000 0.00969 0.00909 1.88937 A41 1.71044 0.00941 0.00000 0.01920 0.02014 1.73058 A42 1.63088 0.01029 0.00000 0.01921 0.01932 1.65020 A43 2.25084 -0.01254 0.00000 -0.03030 -0.03098 2.21986 A44 2.06597 -0.00227 0.00000 -0.01077 -0.01055 2.05542 A45 1.79276 0.00688 0.00000 0.01512 0.01444 1.80720 D1 -3.07091 -0.01182 0.00000 -0.02571 -0.02347 -3.09439 D2 0.19909 -0.00222 0.00000 0.00326 0.00402 0.20311 D3 0.06024 -0.00662 0.00000 -0.01741 -0.01630 0.04394 D4 -2.95294 0.00298 0.00000 0.01156 0.01119 -2.94175 D5 -0.31302 0.00399 0.00000 0.00918 0.00880 -0.30423 D6 2.83838 -0.00110 0.00000 0.00120 0.00200 2.84039 D7 -0.18061 0.00235 0.00000 0.01677 0.01711 -0.16350 D8 3.04747 0.01220 0.00000 -0.04495 -0.04076 3.00671 D9 2.96316 -0.00311 0.00000 0.01232 0.01113 2.97429 D10 -0.09194 0.00675 0.00000 -0.04940 -0.04675 -0.13869 D11 0.30532 -0.00398 0.00000 -0.01693 -0.01668 0.28864 D12 -2.83833 0.00121 0.00000 -0.01269 -0.01111 -2.84944 D13 1.84591 -0.02188 0.00000 -0.00086 -0.00248 1.84343 D14 1.36877 -0.01269 0.00000 0.00101 0.00007 1.36884 D15 -1.46842 -0.03783 0.00000 -0.04114 -0.04079 -1.50921 D16 -1.94556 -0.02864 0.00000 -0.03927 -0.03824 -1.98380 D17 -0.01003 -0.00028 0.00000 -0.01096 -0.01174 -0.02177 D18 3.02549 -0.01721 0.00000 0.05154 0.05456 3.08005 D19 -3.00719 0.01729 0.00000 0.02692 0.02530 -2.98189 D20 0.02833 0.00036 0.00000 0.08942 0.09161 0.11993 D21 2.04743 -0.02816 0.00000 0.00401 0.00312 2.05055 D22 -0.47634 -0.01316 0.00000 0.01052 0.01016 -0.46618 D23 -1.86341 0.02172 0.00000 0.01448 0.01235 -1.85105 D24 -1.39460 0.01169 0.00000 -0.01211 -0.01502 -1.40963 D25 1.40123 0.03815 0.00000 -0.06500 -0.06691 1.33431 D26 1.87003 0.02811 0.00000 -0.09159 -0.09429 1.77574 D27 -2.01112 0.02834 0.00000 0.09466 0.09354 -1.91758 D28 0.56873 0.01377 0.00000 0.07783 0.07601 0.64474 D29 -1.30121 -0.00769 0.00000 -0.00454 -0.00548 -1.30669 D30 1.71648 -0.01106 0.00000 -0.01207 -0.01343 1.70305 D31 0.05540 -0.00230 0.00000 -0.01578 -0.01593 0.03947 D32 3.07309 -0.00567 0.00000 -0.02330 -0.02387 3.04921 D33 2.32753 0.00007 0.00000 0.01854 0.01863 2.34616 D34 -0.93796 -0.00330 0.00000 0.01102 0.01068 -0.92728 D35 -1.61129 0.01732 0.00000 0.00727 0.00850 -1.60279 D36 0.75131 0.00678 0.00000 -0.01173 -0.01094 0.74037 D37 2.55539 0.01629 0.00000 0.00848 0.00929 2.56468 D38 0.92445 -0.00114 0.00000 -0.00892 -0.00881 0.91564 D39 -2.99613 -0.01169 0.00000 -0.02792 -0.02826 -3.02439 D40 -1.19205 -0.00218 0.00000 -0.00771 -0.00803 -1.20008 D41 -3.00597 -0.00258 0.00000 0.01404 0.01477 -2.99120 D42 -0.64336 -0.01312 0.00000 -0.00496 -0.00468 -0.64804 D43 1.16072 -0.00361 0.00000 0.01525 0.01555 1.17627 D44 -3.03796 0.00640 0.00000 -0.00225 -0.00238 -3.04034 D45 0.00712 -0.00111 0.00000 -0.00329 -0.00343 0.00369 D46 0.01734 -0.00081 0.00000 -0.01104 -0.01172 0.00562 D47 3.06243 -0.00832 0.00000 -0.01208 -0.01278 3.04964 D48 -1.65089 0.00982 0.00000 -0.02192 -0.02184 -1.67273 D49 -2.99018 0.00500 0.00000 -0.01576 -0.01555 -3.00573 D50 0.94457 0.00220 0.00000 -0.00515 -0.00516 0.93941 D51 1.35185 0.00689 0.00000 -0.01585 -0.01607 1.33578 D52 0.01255 0.00207 0.00000 -0.00969 -0.00978 0.00278 D53 -2.33588 -0.00073 0.00000 0.00092 0.00061 -2.33527 D54 1.55217 -0.01806 0.00000 -0.01035 -0.01079 1.54138 D55 -0.81109 -0.00748 0.00000 0.00880 0.00877 -0.80233 D56 -2.61346 -0.01705 0.00000 -0.01211 -0.01227 -2.62573 D57 -0.89628 0.00091 0.00000 0.00018 -0.00023 -0.89651 D58 3.02364 0.01149 0.00000 0.01933 0.01933 3.04296 D59 1.22127 0.00191 0.00000 -0.00157 -0.00171 1.21956 D60 2.97116 0.00230 0.00000 0.02141 0.02123 2.99239 D61 0.60789 0.01288 0.00000 0.04056 0.04079 0.64868 D62 -1.19448 0.00331 0.00000 0.01966 0.01975 -1.17473 D63 -0.02085 -0.00047 0.00000 0.00775 0.00820 -0.01265 D64 -2.05454 -0.00205 0.00000 -0.00820 -0.00750 -2.06204 D65 1.79678 0.00935 0.00000 0.03250 0.03272 1.82950 D66 2.04323 0.00146 0.00000 0.02117 0.02111 2.06434 D67 0.00954 -0.00011 0.00000 0.00523 0.00540 0.01494 D68 -2.42233 0.01128 0.00000 0.04593 0.04563 -2.37670 D69 -1.85296 -0.01008 0.00000 -0.02345 -0.02329 -1.87625 D70 2.39653 -0.01166 0.00000 -0.03940 -0.03899 2.35754 D71 -0.03533 -0.00026 0.00000 0.00131 0.00124 -0.03410 Item Value Threshold Converged? Maximum Force 0.205211 0.000450 NO RMS Force 0.025702 0.000300 NO Maximum Displacement 0.126546 0.001800 NO RMS Displacement 0.027859 0.001200 NO Predicted change in Energy=-5.074211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179006 1.539997 1.104114 2 6 0 0.169434 1.551951 -1.070114 3 6 0 0.937258 0.291439 0.768068 4 1 0 1.448112 -0.302362 1.513498 5 6 0 0.951780 0.308026 -0.756854 6 1 0 1.355676 -0.256352 -1.598508 7 8 0 -0.442698 2.108637 0.022852 8 8 0 0.075260 2.061987 2.214693 9 8 0 0.045757 2.083711 -2.174216 10 6 0 0.036561 -1.397421 -1.198248 11 6 0 0.620853 -2.562507 -0.659155 12 1 0 0.079875 -1.261759 -2.278672 13 1 0 1.166049 -3.417263 -1.025884 14 6 0 0.599189 -2.549651 0.671629 15 1 0 1.136851 -3.394233 1.071774 16 6 0 -0.005706 -1.378218 1.184244 17 1 0 0.049595 -1.222026 2.259507 18 6 0 -1.475651 -1.003967 0.665384 19 6 0 -1.482535 -1.018387 -0.677716 20 1 0 -1.691638 -0.177439 -1.347848 21 1 0 -1.989099 -1.920592 -1.206889 22 1 0 -1.693554 -0.140972 1.307306 23 1 0 -2.010994 -1.883554 1.211036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.174282 0.000000 3 C 1.498923 2.357405 0.000000 4 H 2.274316 3.427615 1.081313 0.000000 5 C 2.361807 1.502513 1.525081 2.402793 0.000000 6 H 3.451897 2.226282 2.464920 3.113718 1.090888 7 O 1.370764 1.370832 2.400382 3.407360 2.407220 8 O 1.231512 3.325502 2.443482 2.822506 3.560162 9 O 3.325783 1.231709 3.558658 4.610768 2.445987 10 C 3.734915 2.955143 2.744067 3.247338 1.985197 11 C 4.487192 4.159499 3.206570 3.242382 2.891197 12 H 4.393507 3.063592 3.525642 4.144040 2.353800 13 H 5.485032 5.068361 4.126146 4.028726 3.741132 14 C 4.133863 4.476773 2.862758 2.545530 3.214219 15 H 5.026445 5.476159 3.703547 3.138738 4.133383 16 C 2.925153 3.701175 1.962178 1.838332 2.743731 17 H 2.996741 4.335399 2.302806 1.832529 3.500490 18 C 3.066289 3.500140 2.740575 3.124091 3.104273 19 C 3.532841 3.080522 3.108269 3.728647 2.773360 20 H 3.530016 2.555683 3.407057 4.249816 2.751837 21 H 4.692238 4.091031 4.166186 4.672644 3.717263 22 H 2.524565 3.462491 2.720098 3.152559 3.385284 23 H 4.065493 4.664827 3.690394 3.815373 4.177756 6 7 8 9 10 6 H 0.000000 7 O 3.384691 0.000000 8 O 4.642700 2.252692 0.000000 9 O 2.742850 2.250849 4.389062 0.000000 10 C 1.789500 3.743424 4.859750 3.615367 0.000000 11 C 2.596286 4.838994 5.471985 4.920720 1.410476 12 H 1.761004 4.114568 5.589064 3.347274 1.089768 13 H 3.217952 5.850084 6.458586 5.730134 2.320606 14 C 3.314364 4.817270 4.891089 5.465635 2.267294 15 H 4.126086 5.820378 5.674819 6.460249 3.217281 16 C 3.294792 3.701075 3.592129 4.823573 2.382944 17 H 4.186007 4.042066 3.284419 5.530444 3.462225 18 C 3.701425 3.341878 3.769053 4.462260 2.432019 19 C 3.079610 3.369027 4.503494 3.768050 1.649932 20 H 3.058624 2.943606 4.563842 2.968876 2.120709 21 H 3.756405 4.487573 5.641785 4.594649 2.092148 22 H 4.213653 2.876666 2.967336 4.482791 3.293898 23 H 4.677156 4.450722 4.574613 5.606188 3.198978 11 12 13 14 15 11 C 0.000000 12 H 2.146494 0.000000 13 H 1.078116 2.719457 0.000000 14 C 1.331023 3.260771 1.988876 0.000000 15 H 1.988502 4.109761 2.097987 1.078200 0.000000 16 C 2.278868 3.465930 3.227286 1.414541 2.320001 17 H 3.262179 4.538453 4.106011 2.141494 2.703945 18 C 2.928956 3.339698 3.957646 2.587303 3.564224 19 C 2.609386 2.250203 3.590379 2.915318 3.945446 20 H 3.392707 2.276058 4.332031 3.866983 4.919622 21 H 2.742976 2.421453 3.496819 3.259414 4.139503 22 H 3.884235 4.154570 4.935097 3.385630 4.318608 23 H 3.299274 4.115388 4.177280 2.747308 3.494349 16 17 18 19 20 16 C 0.000000 17 H 1.087954 0.000000 18 C 1.603127 2.217014 0.000000 19 C 2.403622 3.319061 1.343195 0.000000 20 H 3.270431 4.139572 2.186984 1.095442 0.000000 21 H 3.153654 4.081687 2.146913 1.162156 1.773960 22 H 2.096366 2.261400 1.097409 2.180527 2.655405 23 H 2.068154 2.404774 1.165333 2.143634 3.092038 21 22 23 21 H 0.000000 22 H 3.094442 0.000000 23 H 2.418308 1.773874 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 1.562280 1.085135 0.194490 2 6 0 1.555508 -1.089136 0.194183 3 6 0 0.309070 0.763095 0.951146 4 1 0 -0.279494 1.515785 1.457394 5 6 0 0.312473 -0.761837 0.972185 6 1 0 -0.260101 -1.596868 1.378288 7 8 0 2.123052 -0.003627 -0.421239 8 8 0 2.094071 2.190724 0.087290 9 8 0 2.078020 -2.198295 0.076481 10 6 0 -1.394535 -1.192430 0.054733 11 6 0 -2.556316 -0.640833 0.633914 12 1 0 -1.268298 -2.273787 0.102963 13 1 0 -3.415496 -0.997856 1.178597 14 6 0 -2.531934 0.689686 0.606629 15 1 0 -3.374311 1.099382 1.140545 16 6 0 -1.354689 1.189607 0.002392 17 1 0 -1.189363 2.263711 0.053503 18 6 0 -0.981431 0.661273 -1.464427 19 6 0 -1.007415 -0.681670 -1.465641 20 1 0 -0.171782 -1.359906 -1.669863 21 1 0 -1.912942 -1.205210 -1.972130 22 1 0 -0.112417 1.294803 -1.682970 23 1 0 -1.855004 1.212190 -2.004206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3188589 0.7942584 0.6279410 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7576432642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.005634 -0.002836 0.005578 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.117037747009 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0025 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 0.014933139 -0.025815417 0.068826975 2 6 0.013476488 -0.025106553 -0.068105678 3 6 -0.023458812 -0.037285640 -0.074755198 4 1 0.044599485 0.024866433 0.001074167 5 6 -0.033073802 -0.030655424 0.065465975 6 1 0.048075738 0.024567580 0.005580827 7 8 -0.007455017 0.025713508 0.000995522 8 8 -0.006553535 0.000896270 -0.018082599 9 8 -0.006208654 0.000793282 0.017876576 10 6 -0.061981481 0.040140980 -0.044426168 11 6 0.006342674 0.005203961 -0.024217071 12 1 -0.005435016 -0.005628106 -0.016801656 13 1 0.002965720 -0.003680888 -0.035272487 14 6 0.005519674 0.004287717 0.026596276 15 1 0.001726999 -0.003161183 0.035353116 16 6 -0.046458631 0.042494695 0.045712041 17 1 -0.005193286 -0.005571333 0.019743130 18 6 0.043446228 -0.048904110 0.185825164 19 6 0.054799433 -0.054261437 -0.190891284 20 1 -0.013054455 0.021764384 0.005344105 21 1 -0.006945577 0.013983950 0.016484042 22 1 -0.013354598 0.021628994 -0.005648259 23 1 -0.006712714 0.013728338 -0.016677517 ------------------------------------------------------------------- Cartesian Forces: Max 0.190891284 RMS 0.044021240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.159860857 RMS 0.020490977 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 --- -0.08113 -0.02819 -0.01418 -0.00704 -0.00283 Eigenvalues --- 0.00199 0.00378 0.00809 0.01027 0.01045 Eigenvalues --- 0.01075 0.01443 0.01914 0.02468 0.02560 Eigenvalues --- 0.03148 0.03212 0.03595 0.03791 0.04408 Eigenvalues --- 0.04523 0.04775 0.04916 0.05595 0.06049 Eigenvalues --- 0.06498 0.06595 0.06625 0.07209 0.07890 Eigenvalues --- 0.08722 0.09645 0.09994 0.10879 0.13019 Eigenvalues --- 0.14042 0.15757 0.16521 0.17173 0.19873 Eigenvalues --- 0.20192 0.22720 0.25168 0.25319 0.26624 Eigenvalues --- 0.31264 0.33860 0.35199 0.36925 0.38544 Eigenvalues --- 0.41563 0.42692 0.43078 0.43523 0.43750 Eigenvalues --- 0.52862 0.58416 0.64423 0.78972 1.02987 Eigenvalues --- 1.04361 1.05906 1.28723 Eigenvectors required to have negative eigenvalues: R8 A10 A15 A11 A16 1 0.31511 -0.29900 -0.28994 -0.24099 -0.22805 D15 D25 D16 R12 R9 1 -0.21272 0.20972 -0.20393 -0.19888 -0.18411 RFO step: Lambda0=1.147252453D-02 Lambda=-1.26724565D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.02448512 RMS(Int)= 0.00110170 Iteration 2 RMS(Cart)= 0.00182040 RMS(Int)= 0.00068981 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00068981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83255 -0.00658 0.00000 -0.00030 -0.00033 2.83222 R2 2.59037 0.02654 0.00000 0.01546 0.01526 2.60563 R3 2.32722 -0.01537 0.00000 -0.00633 -0.00633 2.32089 R4 2.83934 -0.00618 0.00000 -0.00255 -0.00245 2.83689 R5 2.59050 0.02727 0.00000 0.01491 0.01487 2.60537 R6 2.32759 -0.01506 0.00000 -0.00651 -0.00651 2.32109 R7 2.04339 0.01122 0.00000 0.00570 0.00502 2.04841 R8 2.88199 -0.01040 0.00000 -0.09537 -0.09629 2.78569 R9 3.47394 -0.00719 0.00000 0.04560 0.04469 3.51863 R10 3.46298 0.01106 0.00000 0.02625 0.02667 3.48965 R11 2.06148 0.01009 0.00000 -0.00609 -0.00697 2.05450 R12 3.38166 -0.00955 0.00000 0.08807 0.08810 3.46976 R13 3.32781 0.01141 0.00000 0.08775 0.08777 3.41558 R14 2.66541 0.01570 0.00000 0.00654 0.00661 2.67202 R15 2.05936 0.00629 0.00000 0.00174 0.00246 2.06182 R16 3.11792 -0.03836 0.00000 -0.13635 -0.13626 2.98166 R17 2.03734 0.01642 0.00000 0.00798 0.00798 2.04532 R18 2.51527 0.09382 0.00000 0.02568 0.02584 2.54111 R19 2.03750 0.01646 0.00000 0.00773 0.00773 2.04524 R20 2.67310 0.01374 0.00000 -0.00045 -0.00040 2.67269 R21 2.05594 0.00787 0.00000 0.00576 0.00643 2.06237 R22 3.02947 -0.02662 0.00000 -0.06942 -0.06891 2.96057 R23 2.53827 0.15986 0.00000 0.06188 0.06280 2.60107 R24 2.07380 0.01636 0.00000 0.01150 0.01150 2.08531 R25 2.20216 -0.01509 0.00000 -0.01557 -0.01557 2.18659 R26 2.07009 0.01593 0.00000 0.01307 0.01307 2.08316 R27 2.19616 -0.01533 0.00000 -0.01332 -0.01332 2.18284 A1 1.98028 -0.01328 0.00000 -0.01953 -0.01956 1.96072 A2 2.21162 0.02000 0.00000 0.02702 0.02703 2.23864 A3 2.09128 -0.00671 0.00000 -0.00747 -0.00747 2.08381 A4 1.98502 -0.01358 0.00000 -0.02293 -0.02282 1.96220 A5 2.21005 0.02004 0.00000 0.02689 0.02683 2.23688 A6 2.08810 -0.00649 0.00000 -0.00398 -0.00404 2.08407 A7 2.14345 -0.03090 0.00000 -0.05379 -0.05448 2.08897 A8 1.79253 0.01159 0.00000 0.01995 0.02011 1.81265 A9 2.33336 0.01745 0.00000 0.04101 0.04069 2.37405 A10 1.39417 -0.01767 0.00000 0.04383 0.04217 1.43634 A11 1.76775 -0.00365 0.00000 0.05306 0.05143 1.81918 A12 1.78494 0.01139 0.00000 0.02462 0.02461 1.80955 A13 2.04907 -0.02853 0.00000 0.01628 0.01566 2.06473 A14 2.44862 0.01681 0.00000 -0.04286 -0.04394 2.40468 A15 1.45494 -0.01462 0.00000 -0.00191 -0.00469 1.45025 A16 1.90195 -0.00280 0.00000 -0.03043 -0.03228 1.86967 A17 1.83167 0.00494 0.00000 0.00192 0.00151 1.83318 A18 1.88266 -0.01372 0.00000 -0.05519 -0.05434 1.82833 A19 2.21776 0.00865 0.00000 0.01757 0.01612 2.23388 A20 2.05476 -0.00303 0.00000 0.00243 0.00193 2.05669 A21 2.03821 -0.00122 0.00000 0.00792 0.00694 2.04515 A22 1.89735 0.00567 0.00000 0.02879 0.02885 1.92620 A23 2.39553 -0.03441 0.00000 -0.04136 -0.04150 2.35403 A24 1.94703 0.00560 0.00000 0.01258 0.01277 1.95980 A25 1.93476 0.02834 0.00000 0.02782 0.02775 1.96251 A26 1.93411 0.02989 0.00000 0.03049 0.03032 1.96444 A27 1.95766 0.00326 0.00000 0.00115 0.00127 1.95893 A28 2.38540 -0.03360 0.00000 -0.03280 -0.03283 2.35257 A29 1.78378 -0.01208 0.00000 -0.00679 -0.00774 1.77604 A30 2.27376 0.00864 0.00000 -0.02102 -0.02081 2.25295 A31 2.04352 -0.00355 0.00000 0.01507 0.01476 2.05828 A32 2.05798 -0.00338 0.00000 -0.00222 -0.00314 2.05484 A33 1.91025 0.00761 0.00000 0.02566 0.02564 1.93589 A34 1.90268 -0.00303 0.00000 0.00655 0.00700 1.90969 A35 1.74805 0.01128 0.00000 0.02416 0.02422 1.77227 A36 1.66440 0.01124 0.00000 0.02264 0.02263 1.68703 A37 2.20474 -0.01273 0.00000 -0.03391 -0.03435 2.17039 A38 2.04625 -0.00400 0.00000 -0.01248 -0.01282 2.03343 A39 1.80129 0.00587 0.00000 0.01404 0.01328 1.81456 A40 1.88937 -0.00117 0.00000 0.01626 0.01651 1.90588 A41 1.73058 0.00963 0.00000 0.02460 0.02515 1.75573 A42 1.65020 0.01057 0.00000 0.02822 0.02840 1.67860 A43 2.21986 -0.01265 0.00000 -0.03889 -0.03971 2.18015 A44 2.05542 -0.00406 0.00000 -0.01618 -0.01681 2.03861 A45 1.80720 0.00658 0.00000 0.01411 0.01291 1.82012 D1 -3.09439 -0.00996 0.00000 0.03072 0.02967 -3.06471 D2 0.20311 -0.00219 0.00000 -0.01496 -0.01510 0.18801 D3 0.04394 -0.00552 0.00000 0.03766 0.03702 0.08096 D4 -2.94175 0.00225 0.00000 -0.00801 -0.00776 -2.94951 D5 -0.30423 0.00388 0.00000 0.01640 0.01617 -0.28805 D6 2.84039 -0.00028 0.00000 0.00991 0.00948 2.84986 D7 -0.16350 0.00288 0.00000 -0.00014 -0.00077 -0.16427 D8 3.00671 0.01112 0.00000 0.05117 0.05205 3.05876 D9 2.97429 -0.00241 0.00000 -0.00501 -0.00565 2.96864 D10 -0.13869 0.00583 0.00000 0.04630 0.04717 -0.09152 D11 0.28864 -0.00407 0.00000 -0.01016 -0.00981 0.27883 D12 -2.84944 0.00075 0.00000 -0.00574 -0.00548 -2.85492 D13 1.84343 -0.01938 0.00000 -0.02428 -0.02281 1.82062 D14 1.36884 -0.01101 0.00000 -0.01126 -0.01037 1.35847 D15 -1.50921 -0.03298 0.00000 0.03054 0.03254 -1.47666 D16 -1.98380 -0.02461 0.00000 0.04357 0.04498 -1.93882 D17 -0.02177 -0.00070 0.00000 0.00799 0.00855 -0.01322 D18 3.08005 -0.01355 0.00000 -0.06096 -0.05846 3.02159 D19 -2.98189 0.01509 0.00000 -0.03178 -0.03373 -3.01562 D20 0.11993 0.00223 0.00000 -0.10073 -0.10074 0.01919 D21 2.05055 -0.02399 0.00000 -0.05461 -0.05405 1.99650 D22 -0.46618 -0.00937 0.00000 -0.00579 -0.00513 -0.47132 D23 -1.85105 0.01833 0.00000 0.01418 0.01495 -1.83610 D24 -1.40963 0.00860 0.00000 0.01880 0.01891 -1.39072 D25 1.33431 0.03172 0.00000 0.09022 0.08907 1.42338 D26 1.77574 0.02199 0.00000 0.09483 0.09302 1.86876 D27 -1.91758 0.02315 0.00000 -0.02371 -0.02418 -1.94176 D28 0.64474 0.00993 0.00000 -0.07943 -0.07993 0.56481 D29 -1.30669 -0.00671 0.00000 -0.01509 -0.01462 -1.32131 D30 1.70305 -0.00900 0.00000 -0.02245 -0.02172 1.68134 D31 0.03947 -0.00363 0.00000 -0.03109 -0.03117 0.00830 D32 3.04921 -0.00591 0.00000 -0.03846 -0.03827 3.01094 D33 2.34616 0.00062 0.00000 0.02750 0.02745 2.37361 D34 -0.92728 -0.00167 0.00000 0.02013 0.02035 -0.90693 D35 -1.60279 0.01474 0.00000 0.05484 0.05549 -1.54729 D36 0.74037 0.00504 0.00000 0.03279 0.03322 0.77359 D37 2.56468 0.01493 0.00000 0.05551 0.05594 2.62062 D38 0.91564 -0.00253 0.00000 -0.02204 -0.02214 0.89350 D39 -3.02439 -0.01223 0.00000 -0.04409 -0.04441 -3.06881 D40 -1.20008 -0.00233 0.00000 -0.02137 -0.02169 -1.22177 D41 -2.99120 -0.00221 0.00000 0.02079 0.02117 -2.97003 D42 -0.64804 -0.01191 0.00000 -0.00127 -0.00111 -0.64915 D43 1.17627 -0.00202 0.00000 0.02146 0.02162 1.19789 D44 -3.04034 0.00452 0.00000 0.00684 0.00732 -3.03302 D45 0.00369 -0.00151 0.00000 -0.00487 -0.00467 -0.00098 D46 0.00562 -0.00174 0.00000 -0.00380 -0.00344 0.00218 D47 3.04964 -0.00777 0.00000 -0.01551 -0.01543 3.03422 D48 -1.67273 0.00659 0.00000 0.01889 0.01899 -1.65373 D49 -3.00573 0.00424 0.00000 0.02808 0.02833 -2.97740 D50 0.93941 0.00006 0.00000 -0.03045 -0.03054 0.90888 D51 1.33578 0.00464 0.00000 0.00909 0.00932 1.34510 D52 0.00278 0.00229 0.00000 0.01827 0.01865 0.02143 D53 -2.33527 -0.00189 0.00000 -0.04026 -0.04021 -2.37548 D54 1.54138 -0.01570 0.00000 -0.03466 -0.03485 1.50654 D55 -0.80233 -0.00592 0.00000 -0.01334 -0.01336 -0.81569 D56 -2.62573 -0.01591 0.00000 -0.03594 -0.03608 -2.66181 D57 -0.89651 0.00220 0.00000 0.02303 0.02312 -0.87339 D58 3.04296 0.01198 0.00000 0.04435 0.04461 3.08757 D59 1.21956 0.00198 0.00000 0.02175 0.02188 1.24144 D60 2.99239 0.00264 0.00000 -0.02802 -0.02833 2.96405 D61 0.64868 0.01241 0.00000 -0.00670 -0.00684 0.64183 D62 -1.17473 0.00242 0.00000 -0.02930 -0.02957 -1.20430 D63 -0.01265 -0.00028 0.00000 -0.00128 -0.00131 -0.01396 D64 -2.06204 -0.00356 0.00000 -0.02438 -0.02393 -2.08597 D65 1.82950 0.01001 0.00000 0.03594 0.03578 1.86528 D66 2.06434 0.00305 0.00000 0.01399 0.01374 2.07807 D67 0.01494 -0.00023 0.00000 -0.00911 -0.00888 0.00606 D68 -2.37670 0.01334 0.00000 0.05121 0.05082 -2.32588 D69 -1.87625 -0.01017 0.00000 -0.02707 -0.02708 -1.90333 D70 2.35754 -0.01346 0.00000 -0.05017 -0.04970 2.30785 D71 -0.03410 0.00011 0.00000 0.01015 0.01001 -0.02409 Item Value Threshold Converged? Maximum Force 0.159861 0.000450 NO RMS Force 0.020491 0.000300 NO Maximum Displacement 0.087154 0.001800 NO RMS Displacement 0.024001 0.001200 NO Predicted change in Energy=-4.270809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204987 1.549935 1.105459 2 6 0 0.172756 1.557459 -1.082481 3 6 0 0.951042 0.304440 0.733456 4 1 0 1.428921 -0.286268 1.506559 5 6 0 0.941638 0.314240 -0.740608 6 1 0 1.384546 -0.257462 -1.552388 7 8 0 -0.422409 2.128310 0.022384 8 8 0 0.106699 2.076167 2.210809 9 8 0 0.037768 2.088098 -2.181953 10 6 0 -0.006808 -1.404916 -1.207690 11 6 0 0.603902 -2.558183 -0.663329 12 1 0 0.064661 -1.251103 -2.285495 13 1 0 1.170907 -3.385885 -1.069369 14 6 0 0.589143 -2.556604 0.681285 15 1 0 1.148385 -3.381415 1.103533 16 6 0 -0.032568 -1.400774 1.208407 17 1 0 0.041485 -1.225509 2.283050 18 6 0 -1.461308 -1.035850 0.679287 19 6 0 -1.456420 -1.047923 -0.697078 20 1 0 -1.688647 -0.180482 -1.336461 21 1 0 -1.991057 -1.932891 -1.212118 22 1 0 -1.705147 -0.152047 1.293404 23 1 0 -2.023094 -1.902293 1.201338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.188191 0.000000 3 C 1.498747 2.339533 0.000000 4 H 2.242886 3.417661 1.083971 0.000000 5 C 2.340419 1.501217 1.474126 2.376512 0.000000 6 H 3.423769 2.232305 2.393479 3.059404 1.087197 7 O 1.378838 1.378702 2.391337 3.385319 2.394500 8 O 1.228161 3.334544 2.456523 2.797381 3.537283 9 O 3.335365 1.228266 3.537671 4.601960 2.457851 10 C 3.758545 2.970453 2.758156 3.268003 2.018221 11 C 4.490476 4.159337 3.204080 3.248180 2.893243 12 H 4.400463 3.057278 3.509907 4.143885 2.367713 13 H 5.479525 5.043127 4.113030 4.038515 3.721771 14 C 4.146222 4.495527 2.884313 2.557485 3.223008 15 H 5.020778 5.488442 3.709640 3.133858 4.135392 16 C 2.962046 3.747195 2.025049 1.861980 2.772907 17 H 3.019361 4.369090 2.359932 1.846644 3.510500 18 C 3.105551 3.535427 2.760207 3.098335 3.100484 19 C 3.571873 3.096896 3.109853 3.709626 2.758272 20 H 3.541633 2.559250 3.389345 4.220567 2.741932 21 H 4.724812 4.108703 4.176944 4.668921 3.724598 22 H 2.565283 3.477608 2.752683 3.144175 3.370475 23 H 4.109916 4.691212 3.732836 3.823755 4.180169 6 7 8 9 10 6 H 0.000000 7 O 3.381849 0.000000 8 O 4.608727 2.252082 0.000000 9 O 2.777015 2.252218 4.393319 0.000000 10 C 1.836120 3.764239 4.880263 3.626613 0.000000 11 C 2.587112 4.846311 5.475864 4.920839 1.413973 12 H 1.807447 4.121162 5.593679 3.340914 1.091068 13 H 3.172693 5.842681 6.459576 5.699679 2.308762 14 C 3.302728 4.837954 4.902527 5.484105 2.291238 15 H 4.107161 5.830381 5.665366 6.476378 3.253118 16 C 3.307168 3.743402 3.621233 4.865359 2.416238 17 H 4.177501 4.071107 3.303111 5.560239 3.495681 18 C 3.699345 3.394516 3.806423 4.493660 2.410905 19 C 3.070418 3.416907 4.545227 3.777840 1.577828 20 H 3.081731 2.963163 4.571527 2.973520 2.084323 21 H 3.783853 4.525263 5.673585 4.607067 2.053295 22 H 4.201886 2.908768 3.014856 4.487105 3.272539 23 H 4.679795 4.494205 4.624197 5.622902 3.180598 11 12 13 14 15 11 C 0.000000 12 H 2.151897 0.000000 13 H 1.082337 2.694446 0.000000 14 C 1.344696 3.283473 2.022608 0.000000 15 H 2.023852 4.147072 2.173024 1.082294 0.000000 16 C 2.290870 3.498458 3.252273 1.414328 2.308373 17 H 3.282299 4.568676 4.145061 2.153461 2.695258 18 C 2.895723 3.341385 3.938149 2.552851 3.534425 19 C 2.554789 2.208628 3.536596 2.891424 3.933497 20 H 3.370809 2.262959 4.303835 3.860775 4.924256 21 H 2.725064 2.417220 3.482756 3.260587 4.161318 22 H 3.866523 4.141094 4.930729 3.379401 4.313643 23 H 3.287595 4.115917 4.190321 2.742692 3.500806 16 17 18 19 20 16 C 0.000000 17 H 1.091357 0.000000 18 C 1.566664 2.205995 0.000000 19 C 2.404731 3.340123 1.376427 0.000000 20 H 3.272318 4.145636 2.201495 1.102358 0.000000 21 H 3.158761 4.104609 2.159336 1.155107 1.782654 22 H 2.089035 2.276498 1.103497 2.196925 2.630070 23 H 2.052746 2.427060 1.157092 2.157557 3.084950 21 22 23 21 H 0.000000 22 H 3.087198 0.000000 23 H 2.413862 1.781272 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 1.571388 1.095384 0.188388 2 6 0 1.566916 -1.092801 0.189659 3 6 0 0.330755 0.741673 0.951252 4 1 0 -0.251439 1.525223 1.422517 5 6 0 0.332585 -0.732393 0.964375 6 1 0 -0.239400 -1.534157 1.424817 7 8 0 2.138233 -0.000315 -0.427504 8 8 0 2.102610 2.196197 0.068418 9 8 0 2.090417 -2.197104 0.066779 10 6 0 -1.397597 -1.204484 0.038732 11 6 0 -2.542336 -0.644528 0.651384 12 1 0 -1.248907 -2.281898 0.125338 13 1 0 -3.367008 -1.037301 1.231985 14 6 0 -2.533699 0.699675 0.615986 15 1 0 -3.351121 1.134945 1.176093 16 6 0 -1.380766 1.210878 -0.024126 17 1 0 -1.199090 2.285550 0.031850 18 6 0 -1.031683 0.657978 -1.447811 19 6 0 -1.051072 -0.718066 -1.421699 20 1 0 -0.189210 -1.365675 -1.651896 21 1 0 -1.943607 -1.236356 -1.940379 22 1 0 -0.146861 1.263435 -1.708994 23 1 0 -1.900393 1.176123 -2.009710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3195443 0.7892332 0.6222644 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2213509354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003289 -0.004290 -0.001004 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764098898965E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0016 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 0.009827288 -0.021003205 0.053287439 2 6 0.008514691 -0.020701311 -0.053263671 3 6 -0.019697864 -0.023576594 -0.048264364 4 1 0.040594057 0.019807748 -0.002062777 5 6 -0.021604927 -0.023612961 0.046571970 6 1 0.042001549 0.021085061 0.003484509 7 8 -0.003618583 0.021862727 -0.000015691 8 8 -0.005915201 0.001248557 -0.013116439 9 8 -0.005495228 0.001091745 0.013471530 10 6 -0.042229280 0.017009063 -0.040737506 11 6 0.004580598 0.008159475 -0.018224532 12 1 -0.003318360 -0.004877715 -0.015894413 13 1 0.002069872 -0.000422367 -0.028943208 14 6 0.003565271 0.008189731 0.018580753 15 1 0.001390882 -0.000361801 0.028828259 16 6 -0.037311101 0.018874449 0.042129541 17 1 -0.003661180 -0.004586434 0.015533018 18 6 0.032345973 -0.036926009 0.144894462 19 6 0.039987363 -0.039613158 -0.145780319 20 1 -0.013800569 0.018278860 0.007585165 21 1 -0.008726932 0.011207931 0.014516628 22 1 -0.012207326 0.017617946 -0.007828653 23 1 -0.007290993 0.011248262 -0.014751700 ------------------------------------------------------------------- Cartesian Forces: Max 0.145780319 RMS 0.033715626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123109457 RMS 0.015959144 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08776 -0.02507 -0.01065 -0.00930 -0.00297 Eigenvalues --- 0.00212 0.00554 0.00990 0.01010 0.01040 Eigenvalues --- 0.01271 0.01615 0.01988 0.02469 0.02543 Eigenvalues --- 0.03143 0.03215 0.03591 0.03811 0.04496 Eigenvalues --- 0.04509 0.04759 0.04937 0.05616 0.06040 Eigenvalues --- 0.06370 0.06576 0.06591 0.07021 0.07635 Eigenvalues --- 0.08921 0.09751 0.10154 0.10873 0.12803 Eigenvalues --- 0.14122 0.16515 0.16981 0.18948 0.20122 Eigenvalues --- 0.20882 0.22673 0.25311 0.25407 0.26864 Eigenvalues --- 0.31264 0.33855 0.35209 0.36956 0.38554 Eigenvalues --- 0.41716 0.42706 0.43081 0.43520 0.43761 Eigenvalues --- 0.52830 0.58489 0.64411 0.78951 1.02985 Eigenvalues --- 1.04392 1.05885 1.28625 Eigenvectors required to have negative eigenvalues: R8 A15 A10 A11 A16 1 -0.29955 0.28941 0.28856 0.23238 0.22910 R12 D15 D25 D16 R9 1 0.21728 0.20995 -0.19987 0.19692 0.19322 RFO step: Lambda0=2.061369030D-03 Lambda=-9.74540050D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.03630394 RMS(Int)= 0.00200647 Iteration 2 RMS(Cart)= 0.00316953 RMS(Int)= 0.00122650 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00122649 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00122649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83222 -0.00332 0.00000 0.00188 0.00190 2.83412 R2 2.60563 0.02164 0.00000 0.01606 0.01619 2.62181 R3 2.32089 -0.01080 0.00000 -0.00722 -0.00722 2.31367 R4 2.83689 -0.00358 0.00000 -0.00020 -0.00016 2.83673 R5 2.60537 0.02155 0.00000 0.01848 0.01807 2.62344 R6 2.32109 -0.01098 0.00000 -0.00646 -0.00646 2.31462 R7 2.04841 0.00978 0.00000 0.00505 0.00392 2.05233 R8 2.78569 -0.00169 0.00000 -0.04556 -0.04605 2.73964 R9 3.51863 -0.00120 0.00000 0.04039 0.04196 3.56059 R10 3.48965 0.01121 0.00000 0.07222 0.07195 3.56160 R11 2.05450 0.00991 0.00000 0.01075 0.01060 2.06511 R12 3.46976 -0.00167 0.00000 0.02982 0.02679 3.49656 R13 3.41558 0.01156 0.00000 0.00231 0.00301 3.41859 R14 2.67202 0.00699 0.00000 -0.00474 -0.00428 2.66774 R15 2.06182 0.00657 0.00000 0.01193 0.01377 2.07559 R16 2.98166 -0.01710 0.00000 -0.06950 -0.06998 2.91168 R17 2.04532 0.01227 0.00000 0.00898 0.00898 2.05430 R18 2.54111 0.07535 0.00000 0.02657 0.02678 2.56789 R19 2.04524 0.01224 0.00000 0.00917 0.00917 2.05441 R20 2.67269 0.00663 0.00000 0.00177 0.00148 2.67417 R21 2.06237 0.00583 0.00000 0.00797 0.00841 2.07077 R22 2.96057 -0.01475 0.00000 0.01677 0.01760 2.97817 R23 2.60107 0.12311 0.00000 0.06801 0.06852 2.66959 R24 2.08531 0.01245 0.00000 0.01124 0.01124 2.09655 R25 2.18659 -0.01154 0.00000 -0.02505 -0.02505 2.16154 R26 2.08316 0.01289 0.00000 0.01489 0.01489 2.09804 R27 2.18284 -0.01102 0.00000 -0.01818 -0.01818 2.16465 A1 1.96072 -0.01073 0.00000 -0.02070 -0.02073 1.93999 A2 2.23864 0.01631 0.00000 0.03062 0.03060 2.26924 A3 2.08381 -0.00560 0.00000 -0.00997 -0.00998 2.07383 A4 1.96220 -0.01059 0.00000 -0.01639 -0.01626 1.94595 A5 2.23688 0.01626 0.00000 0.03224 0.03216 2.26905 A6 2.08407 -0.00569 0.00000 -0.01592 -0.01603 2.06803 A7 2.08897 -0.02165 0.00000 -0.00948 -0.00951 2.07945 A8 1.81265 0.00846 0.00000 0.01891 0.01895 1.83159 A9 2.37405 0.01227 0.00000 -0.01846 -0.02096 2.35309 A10 1.43634 -0.01193 0.00000 -0.05732 -0.06049 1.37585 A11 1.81918 -0.00203 0.00000 -0.06413 -0.06583 1.75335 A12 1.80955 0.00844 0.00000 0.01416 0.01397 1.82352 A13 2.06473 -0.02126 0.00000 -0.07394 -0.07501 1.98971 A14 2.40468 0.01214 0.00000 0.06686 0.06514 2.46982 A15 1.45025 -0.01137 0.00000 0.04087 0.03844 1.48869 A16 1.86967 -0.00194 0.00000 0.08299 0.07936 1.94903 A17 1.83318 0.00563 0.00000 0.01179 0.01129 1.84447 A18 1.82833 -0.01147 0.00000 -0.01381 -0.01503 1.81330 A19 2.23388 0.00596 0.00000 -0.03299 -0.03318 2.20070 A20 2.05669 -0.00258 0.00000 -0.00287 -0.00380 2.05288 A21 2.04515 -0.00123 0.00000 0.01526 0.01462 2.05977 A22 1.92620 0.00686 0.00000 0.03667 0.03609 1.96228 A23 2.35403 -0.02910 0.00000 -0.05925 -0.05934 2.29469 A24 1.95980 0.00497 0.00000 0.01254 0.01277 1.97257 A25 1.96251 0.02372 0.00000 0.04560 0.04538 2.00789 A26 1.96444 0.02376 0.00000 0.04619 0.04646 2.01089 A27 1.95893 0.00488 0.00000 0.01987 0.01945 1.97838 A28 2.35257 -0.02905 0.00000 -0.06552 -0.06535 2.28722 A29 1.77604 -0.01074 0.00000 -0.04433 -0.04330 1.73274 A30 2.25295 0.00563 0.00000 0.03468 0.03327 2.28622 A31 2.05828 -0.00242 0.00000 -0.00511 -0.00514 2.05314 A32 2.05484 -0.00204 0.00000 -0.01430 -0.01466 2.04019 A33 1.93589 0.00704 0.00000 0.02524 0.02545 1.96134 A34 1.90969 -0.00125 0.00000 -0.00083 -0.00069 1.90900 A35 1.77227 0.01007 0.00000 0.03175 0.03171 1.80398 A36 1.68703 0.01038 0.00000 0.04425 0.04452 1.73155 A37 2.17039 -0.01177 0.00000 -0.04320 -0.04381 2.12658 A38 2.03343 -0.00527 0.00000 -0.02618 -0.02644 2.00699 A39 1.81456 0.00516 0.00000 0.02275 0.02085 1.83542 A40 1.90588 -0.00150 0.00000 0.02065 0.02018 1.92606 A41 1.75573 0.01064 0.00000 0.04927 0.05102 1.80675 A42 1.67860 0.01093 0.00000 0.04370 0.04450 1.72310 A43 2.18015 -0.01207 0.00000 -0.06152 -0.06337 2.11678 A44 2.03861 -0.00541 0.00000 -0.03308 -0.03422 2.00440 A45 1.82012 0.00548 0.00000 0.02077 0.01699 1.83711 D1 -3.06471 -0.00833 0.00000 -0.07500 -0.07380 -3.13852 D2 0.18801 -0.00284 0.00000 -0.00750 -0.00660 0.18141 D3 0.08096 -0.00411 0.00000 -0.06040 -0.06005 0.02091 D4 -2.94951 0.00137 0.00000 0.00710 0.00715 -2.94235 D5 -0.28805 0.00416 0.00000 0.02212 0.02145 -0.26661 D6 2.84986 0.00042 0.00000 0.00907 0.00953 2.85940 D7 -0.16427 0.00276 0.00000 0.02422 0.02427 -0.14000 D8 3.05876 0.00839 0.00000 -0.04838 -0.04387 3.01489 D9 2.96864 -0.00146 0.00000 0.01465 0.01307 2.98171 D10 -0.09152 0.00418 0.00000 -0.05796 -0.05507 -0.14659 D11 0.27883 -0.00407 0.00000 -0.02775 -0.02736 0.25148 D12 -2.85492 -0.00039 0.00000 -0.01937 -0.01787 -2.87279 D13 1.82062 -0.01523 0.00000 -0.01549 -0.01695 1.80368 D14 1.35847 -0.00804 0.00000 -0.00972 -0.01098 1.34749 D15 -1.47666 -0.02461 0.00000 -0.10670 -0.10530 -1.58196 D16 -1.93882 -0.01743 0.00000 -0.10093 -0.09933 -2.03815 D17 -0.01322 -0.00013 0.00000 -0.00957 -0.01028 -0.02350 D18 3.02159 -0.01020 0.00000 0.07362 0.07699 3.09857 D19 -3.01562 0.01026 0.00000 0.07325 0.07073 -2.94489 D20 0.01919 0.00020 0.00000 0.15644 0.15799 0.17718 D21 1.99650 -0.01892 0.00000 0.01123 0.00938 2.00588 D22 -0.47132 -0.00594 0.00000 0.06033 0.05955 -0.41176 D23 -1.83610 0.01504 0.00000 0.03617 0.03444 -1.80166 D24 -1.39072 0.00750 0.00000 -0.00043 -0.00342 -1.39414 D25 1.42338 0.02456 0.00000 -0.06087 -0.06276 1.36062 D26 1.86876 0.01701 0.00000 -0.09747 -0.10062 1.76815 D27 -1.94176 0.01851 0.00000 0.10579 0.10418 -1.83759 D28 0.56481 0.00585 0.00000 0.06309 0.06168 0.62648 D29 -1.32131 -0.00467 0.00000 -0.02130 -0.02230 -1.34361 D30 1.68134 -0.00625 0.00000 -0.02752 -0.02863 1.65271 D31 0.00830 -0.00414 0.00000 -0.04296 -0.04292 -0.03462 D32 3.01094 -0.00571 0.00000 -0.04918 -0.04925 2.96170 D33 2.37361 0.00268 0.00000 0.03525 0.03551 2.40912 D34 -0.90693 0.00111 0.00000 0.02903 0.02918 -0.87775 D35 -1.54729 0.01217 0.00000 0.01824 0.01916 -1.52813 D36 0.77359 0.00364 0.00000 -0.01202 -0.01166 0.76192 D37 2.62062 0.01352 0.00000 0.02738 0.02808 2.64870 D38 0.89350 -0.00435 0.00000 -0.04034 -0.04056 0.85294 D39 -3.06881 -0.01287 0.00000 -0.07060 -0.07138 -3.14019 D40 -1.22177 -0.00300 0.00000 -0.03119 -0.03164 -1.25341 D41 -2.97003 -0.00168 0.00000 0.01648 0.01780 -2.95223 D42 -0.64915 -0.01020 0.00000 -0.01378 -0.01302 -0.66217 D43 1.19789 -0.00033 0.00000 0.02562 0.02672 1.22461 D44 -3.03302 0.00476 0.00000 -0.00832 -0.00837 -3.04140 D45 -0.00098 -0.00060 0.00000 -0.00933 -0.00898 -0.00996 D46 0.00218 -0.00058 0.00000 -0.02138 -0.02199 -0.01981 D47 3.03422 -0.00594 0.00000 -0.02239 -0.02260 3.01162 D48 -1.65373 0.00543 0.00000 -0.01533 -0.01569 -1.66942 D49 -2.97740 0.00488 0.00000 -0.01398 -0.01377 -2.99117 D50 0.90888 -0.00150 0.00000 -0.03221 -0.03179 0.87709 D51 1.34510 0.00399 0.00000 -0.00455 -0.00519 1.33990 D52 0.02143 0.00344 0.00000 -0.00320 -0.00327 0.01816 D53 -2.37548 -0.00295 0.00000 -0.02143 -0.02130 -2.39678 D54 1.50654 -0.01239 0.00000 -0.03481 -0.03592 1.47062 D55 -0.81569 -0.00401 0.00000 -0.00286 -0.00316 -0.81885 D56 -2.66181 -0.01370 0.00000 -0.04297 -0.04391 -2.70572 D57 -0.87339 0.00422 0.00000 0.02547 0.02507 -0.84833 D58 3.08757 0.01260 0.00000 0.05742 0.05783 -3.13779 D59 1.24144 0.00290 0.00000 0.01731 0.01708 1.25852 D60 2.96405 0.00175 0.00000 0.01928 0.01917 2.98322 D61 0.64183 0.01013 0.00000 0.05122 0.05193 0.69376 D62 -1.20430 0.00044 0.00000 0.01111 0.01118 -1.19311 D63 -0.01396 -0.00006 0.00000 0.01600 0.01601 0.00205 D64 -2.08597 -0.00458 0.00000 -0.02773 -0.02632 -2.11229 D65 1.86528 0.00967 0.00000 0.06592 0.06524 1.93052 D66 2.07807 0.00390 0.00000 0.02673 0.02625 2.10432 D67 0.00606 -0.00062 0.00000 -0.01700 -0.01609 -0.01003 D68 -2.32588 0.01363 0.00000 0.07665 0.07548 -2.25040 D69 -1.90333 -0.00930 0.00000 -0.02429 -0.02421 -1.92754 D70 2.30785 -0.01382 0.00000 -0.06802 -0.06655 2.24130 D71 -0.02409 0.00043 0.00000 0.02563 0.02502 0.00093 Item Value Threshold Converged? Maximum Force 0.123109 0.000450 NO RMS Force 0.015959 0.000300 NO Maximum Displacement 0.129694 0.001800 NO RMS Displacement 0.037161 0.001200 NO Predicted change in Energy=-3.958988D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205065 1.505964 1.139665 2 6 0 0.181816 1.527780 -1.072185 3 6 0 0.960952 0.275295 0.735504 4 1 0 1.493247 -0.291360 1.493831 5 6 0 0.966191 0.299006 -0.714050 6 1 0 1.348060 -0.251846 -1.577164 7 8 0 -0.412992 2.095526 0.046363 8 8 0 0.086897 2.031769 2.239018 9 8 0 0.024466 2.072917 -2.157688 10 6 0 -0.036025 -1.433536 -1.243217 11 6 0 0.604539 -2.551745 -0.666845 12 1 0 0.069339 -1.288862 -2.326893 13 1 0 1.189480 -3.353907 -1.109729 14 6 0 0.604077 -2.522614 0.691711 15 1 0 1.172118 -3.315320 1.172164 16 6 0 -0.025522 -1.374311 1.227941 17 1 0 0.059619 -1.205247 2.307273 18 6 0 -1.460383 -1.025399 0.677358 19 6 0 -1.442625 -1.063488 -0.734701 20 1 0 -1.710676 -0.171449 -1.338886 21 1 0 -2.029301 -1.930253 -1.200175 22 1 0 -1.732134 -0.105426 1.234735 23 1 0 -2.056827 -1.864451 1.175970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.212080 0.000000 3 C 1.499752 2.333133 0.000000 4 H 2.239468 3.407867 1.086046 0.000000 5 C 2.339299 1.501130 1.449757 2.345433 0.000000 6 H 3.431835 2.186824 2.403365 3.074679 1.092807 7 O 1.387403 1.388266 2.382411 3.380257 2.389113 8 O 1.224341 3.350684 2.471787 2.816035 3.535002 9 O 3.350610 1.224847 3.532564 4.591373 2.473398 10 C 3.791690 2.974239 2.798107 3.336866 2.070304 11 C 4.459603 4.121349 3.175809 3.250794 2.873986 12 H 4.454941 3.085517 3.552441 4.197673 2.434529 13 H 5.444923 4.984743 4.077771 4.031128 3.681058 14 C 4.072998 4.437941 2.820917 2.532295 3.173142 15 H 4.917421 5.428943 3.623228 3.057929 4.082103 16 C 2.890839 3.708868 1.984144 1.884182 2.748602 17 H 2.955525 4.348000 2.339843 1.884720 3.494716 18 C 3.065166 3.503775 2.749191 3.151091 3.094887 19 C 3.581929 3.076910 3.119459 3.765884 2.767528 20 H 3.553448 2.557349 3.411784 4.278292 2.788793 21 H 4.719622 4.106508 4.189619 4.727789 3.765486 22 H 2.521578 3.413568 2.765302 3.241109 3.352952 23 H 4.059207 4.644669 3.725521 3.895982 4.170294 6 7 8 9 10 6 H 0.000000 7 O 3.353700 0.000000 8 O 4.622627 2.249820 0.000000 9 O 2.737414 2.247158 4.397341 0.000000 10 C 1.850298 3.776163 4.914205 3.624242 0.000000 11 C 2.582835 4.810526 5.451659 4.893526 1.411707 12 H 1.809039 4.161619 5.645746 3.366334 1.098356 13 H 3.141087 5.796619 6.437026 5.648530 2.281996 14 C 3.295101 4.772643 4.837772 5.438192 2.310794 15 H 4.120029 5.749545 5.559429 6.437245 3.291624 16 C 3.318925 3.685923 3.554757 4.832014 2.471890 17 H 4.202131 4.028670 3.237851 5.539266 3.559107 18 C 3.683559 3.351919 3.765519 4.454416 2.425692 19 C 3.025959 3.413148 4.556650 3.743566 1.540794 20 H 3.069056 2.956700 4.570212 2.952682 2.099159 21 H 3.790216 4.513669 5.657204 4.600017 2.054684 22 H 4.173226 2.827818 2.980782 4.397653 3.283430 23 H 4.666207 4.433917 4.572324 5.563085 3.181476 11 12 13 14 15 11 C 0.000000 12 H 2.153386 0.000000 13 H 1.087091 2.645868 0.000000 14 C 1.358868 3.304552 2.068557 0.000000 15 H 2.070543 4.191188 2.282285 1.087148 0.000000 16 C 2.318089 3.557126 3.295410 1.415110 2.281440 17 H 3.309890 4.634931 4.191566 2.154514 2.641692 18 C 2.898364 3.381566 3.954415 2.550265 3.524008 19 C 2.531875 2.207239 3.509222 2.890101 3.942558 20 H 3.387870 2.322331 4.311780 3.874194 4.949727 21 H 2.758226 2.466813 3.520728 3.296180 4.218471 22 H 3.880789 4.163055 4.958323 3.405225 4.329205 23 H 3.309261 4.137866 4.240448 2.783539 3.539932 16 17 18 19 20 16 C 0.000000 17 H 1.095806 0.000000 18 C 1.575978 2.235928 0.000000 19 C 2.440646 3.395650 1.412685 0.000000 20 H 3.297760 4.182960 2.203887 1.110236 0.000000 21 H 3.196866 4.146253 2.160454 1.145485 1.792806 22 H 2.126650 2.360153 1.109445 2.209158 2.574557 23 H 2.090248 2.488722 1.143838 2.160890 3.051323 21 22 23 21 H 0.000000 22 H 3.057301 0.000000 23 H 2.377215 1.789706 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 1.558167 1.097059 0.180621 2 6 0 1.528663 -1.114598 0.212290 3 6 0 0.323744 0.740491 0.954131 4 1 0 -0.221522 1.524745 1.470974 5 6 0 0.313960 -0.708648 0.995295 6 1 0 -0.254048 -1.548988 1.402016 7 8 0 2.117993 -0.024631 -0.413765 8 8 0 2.108425 2.180607 0.031793 9 8 0 2.047447 -2.216063 0.078548 10 6 0 -1.437254 -1.221946 0.017578 11 6 0 -2.537372 -0.604017 0.650685 12 1 0 -1.316955 -2.305760 0.148960 13 1 0 -3.345492 -1.013494 1.251548 14 6 0 -2.476833 0.753065 0.616226 15 1 0 -3.254264 1.265754 1.177155 16 6 0 -1.320824 1.246666 -0.033801 17 1 0 -1.126258 2.323543 0.023376 18 6 0 -0.994683 0.652785 -1.456701 19 6 0 -1.065294 -0.757133 -1.403563 20 1 0 -0.189344 -1.388376 -1.662151 21 1 0 -1.946633 -1.216662 -1.972958 22 1 0 -0.063969 1.181690 -1.748075 23 1 0 -1.826088 1.155898 -2.060030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3049723 0.8028561 0.6288659 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5537997871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.005759 0.000832 0.006761 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.402797058967E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006698803 -0.015139264 0.032437128 2 6 0.005613378 -0.014575271 -0.032474110 3 6 -0.015859865 -0.027727559 -0.029292516 4 1 0.038586539 0.019854362 -0.002344832 5 6 -0.025378787 -0.013809042 0.020836723 6 1 0.041382573 0.016788287 0.008658124 7 8 -0.000162194 0.016723771 0.001386895 8 8 -0.005067800 0.000918204 -0.007640850 9 8 -0.004748381 0.000921441 0.007580622 10 6 -0.029946023 0.007694761 -0.034488148 11 6 0.004542140 0.005770966 -0.003881706 12 1 -0.004004945 -0.003963564 -0.009780916 13 1 0.000315080 0.000913145 -0.020492364 14 6 0.003379021 0.005166885 0.005430015 15 1 0.000692095 0.001901217 0.020084232 16 6 -0.042909307 0.018995777 0.026358129 17 1 -0.005838601 -0.004140921 0.011252098 18 6 0.036678808 -0.027525231 0.106419091 19 6 0.026366513 -0.028172444 -0.098509514 20 1 -0.009496446 0.012256111 0.007672193 21 1 -0.007476550 0.008189189 0.010200588 22 1 -0.008079795 0.011338640 -0.008770935 23 1 -0.005286255 0.007620541 -0.010639947 ------------------------------------------------------------------- Cartesian Forces: Max 0.106419091 RMS 0.024703204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083012107 RMS 0.011086598 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 --- -0.08513 -0.01744 -0.01207 -0.00785 -0.00307 Eigenvalues --- 0.00213 0.00555 0.00984 0.01001 0.01044 Eigenvalues --- 0.01399 0.01928 0.01992 0.02472 0.02599 Eigenvalues --- 0.03141 0.03197 0.03583 0.03822 0.04488 Eigenvalues --- 0.04579 0.04835 0.04923 0.05605 0.06014 Eigenvalues --- 0.06483 0.06548 0.06605 0.07339 0.08105 Eigenvalues --- 0.09315 0.09851 0.10567 0.11023 0.12698 Eigenvalues --- 0.14266 0.16507 0.16985 0.18973 0.20081 Eigenvalues --- 0.20769 0.22570 0.25306 0.25430 0.26847 Eigenvalues --- 0.31257 0.33822 0.35173 0.36944 0.38522 Eigenvalues --- 0.41673 0.42730 0.43088 0.43514 0.43757 Eigenvalues --- 0.52753 0.58468 0.64388 0.78945 1.02981 Eigenvalues --- 1.04349 1.05865 1.28683 Eigenvectors required to have negative eigenvalues: A10 R8 A15 A11 D15 1 0.30350 -0.29334 0.26937 0.24890 0.23249 D16 R12 A16 R9 D25 1 0.22599 0.20733 0.20256 0.19222 -0.19116 RFO step: Lambda0=3.236032093D-03 Lambda=-7.12296017D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.03079209 RMS(Int)= 0.00147532 Iteration 2 RMS(Cart)= 0.00141162 RMS(Int)= 0.00081131 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00081130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83412 -0.00227 0.00000 -0.01217 -0.01211 2.82201 R2 2.62181 0.01321 0.00000 0.01327 0.01319 2.63500 R3 2.31367 -0.00598 0.00000 -0.00204 -0.00204 2.31163 R4 2.83673 -0.00196 0.00000 -0.00463 -0.00463 2.83209 R5 2.62344 0.01436 0.00000 0.01119 0.01107 2.63451 R6 2.31462 -0.00570 0.00000 -0.00302 -0.00302 2.31161 R7 2.05233 0.00589 0.00000 -0.00594 -0.00649 2.04584 R8 2.73964 0.00229 0.00000 0.03217 0.03128 2.77092 R9 3.56059 0.00257 0.00000 0.11235 0.11192 3.67251 R10 3.56160 0.01030 0.00000 0.08932 0.09038 3.65198 R11 2.06511 0.00545 0.00000 0.00070 -0.00026 2.06484 R12 3.49656 0.00075 0.00000 0.04841 0.04877 3.54533 R13 3.41859 0.00951 0.00000 0.03332 0.03258 3.45117 R14 2.66774 0.00435 0.00000 -0.00171 -0.00221 2.66553 R15 2.07559 0.00340 0.00000 0.00955 0.00996 2.08555 R16 2.91168 -0.01018 0.00000 -0.01014 -0.00999 2.90169 R17 2.05430 0.00784 0.00000 0.00653 0.00653 2.06084 R18 2.56789 0.04590 0.00000 0.01749 0.01803 2.58592 R19 2.05441 0.00785 0.00000 0.00655 0.00655 2.06096 R20 2.67417 0.00515 0.00000 -0.00278 -0.00183 2.67234 R21 2.07077 0.00303 0.00000 0.00279 0.00244 2.07321 R22 2.97817 -0.02395 0.00000 -0.13299 -0.13279 2.84537 R23 2.66959 0.08301 0.00000 0.05740 0.05786 2.72745 R24 2.09655 0.00697 0.00000 0.01156 0.01156 2.10810 R25 2.16154 -0.00747 0.00000 -0.01039 -0.01039 2.15115 R26 2.09804 0.00797 0.00000 0.00860 0.00860 2.10664 R27 2.16465 -0.00651 0.00000 -0.01567 -0.01567 2.14898 A1 1.93999 -0.00600 0.00000 -0.00624 -0.00629 1.93370 A2 2.26924 0.01066 0.00000 0.02384 0.02387 2.29310 A3 2.07383 -0.00470 0.00000 -0.01763 -0.01760 2.05623 A4 1.94595 -0.00653 0.00000 -0.00827 -0.00842 1.93753 A5 2.26905 0.01092 0.00000 0.02076 0.02080 2.28984 A6 2.06803 -0.00445 0.00000 -0.01271 -0.01267 2.05536 A7 2.07945 -0.01443 0.00000 -0.00823 -0.00852 2.07094 A8 1.83159 0.00481 0.00000 0.00331 0.00328 1.83487 A9 2.35309 0.00832 0.00000 0.01183 0.01153 2.36462 A10 1.37585 -0.01100 0.00000 0.03643 0.03628 1.41213 A11 1.75335 -0.00456 0.00000 0.02804 0.02795 1.78130 A12 1.82352 0.00491 0.00000 0.00262 0.00275 1.82627 A13 1.98971 -0.01142 0.00000 0.00834 0.00828 1.99800 A14 2.46982 0.00641 0.00000 -0.01159 -0.01248 2.45734 A15 1.48869 -0.00845 0.00000 -0.03657 -0.03746 1.45122 A16 1.94903 -0.00366 0.00000 -0.03529 -0.03621 1.91282 A17 1.84447 0.00375 0.00000 0.01570 0.01541 1.85988 A18 1.81330 -0.00769 0.00000 -0.01761 -0.01725 1.79605 A19 2.20070 0.00362 0.00000 0.02090 0.02165 2.22235 A20 2.05288 -0.00091 0.00000 -0.00790 -0.00711 2.04577 A21 2.05977 -0.00254 0.00000 -0.01506 -0.01641 2.04336 A22 1.96228 0.00606 0.00000 0.02924 0.02947 1.99175 A23 2.29469 -0.02115 0.00000 -0.05596 -0.05576 2.23893 A24 1.97257 0.00361 0.00000 0.01769 0.01738 1.98995 A25 2.00789 0.01730 0.00000 0.03955 0.03968 2.04758 A26 2.01089 0.01655 0.00000 0.03319 0.03276 2.04365 A27 1.97838 0.00439 0.00000 0.01515 0.01622 1.99460 A28 2.28722 -0.02118 0.00000 -0.04966 -0.05032 2.23689 A29 1.73274 -0.00932 0.00000 -0.05703 -0.05726 1.67548 A30 2.28622 0.00540 0.00000 -0.03009 -0.03076 2.25546 A31 2.05314 -0.00160 0.00000 0.01133 0.00869 2.06183 A32 2.04019 -0.00097 0.00000 0.02304 0.01954 2.05972 A33 1.96134 0.00423 0.00000 0.04064 0.04019 2.00153 A34 1.90900 0.00220 0.00000 0.03044 0.03123 1.94023 A35 1.80398 0.00614 0.00000 0.04629 0.04739 1.85137 A36 1.73155 0.00698 0.00000 0.03756 0.03807 1.76962 A37 2.12658 -0.00979 0.00000 -0.06492 -0.06661 2.05997 A38 2.00699 -0.00494 0.00000 -0.03378 -0.03579 1.97120 A39 1.83542 0.00386 0.00000 0.01315 0.00959 1.84501 A40 1.92606 -0.00296 0.00000 0.00131 0.00165 1.92771 A41 1.80675 0.00934 0.00000 0.03616 0.03616 1.84291 A42 1.72310 0.00954 0.00000 0.04965 0.04975 1.77285 A43 2.11678 -0.00921 0.00000 -0.04539 -0.04558 2.07120 A44 2.00440 -0.00453 0.00000 -0.03027 -0.03133 1.97307 A45 1.83711 0.00287 0.00000 0.01377 0.01128 1.84838 D1 -3.13852 -0.00649 0.00000 0.02245 0.02242 -3.11610 D2 0.18141 -0.00181 0.00000 -0.01106 -0.01090 0.17050 D3 0.02091 -0.00387 0.00000 0.02438 0.02431 0.04522 D4 -2.94235 0.00080 0.00000 -0.00913 -0.00901 -2.95136 D5 -0.26661 0.00319 0.00000 0.02125 0.02123 -0.24538 D6 2.85940 0.00108 0.00000 0.02003 0.02009 2.87948 D7 -0.14000 0.00269 0.00000 0.02064 0.02050 -0.11950 D8 3.01489 0.00770 0.00000 0.05459 0.05480 3.06969 D9 2.98171 -0.00091 0.00000 0.00682 0.00656 2.98827 D10 -0.14659 0.00410 0.00000 0.04076 0.04087 -0.10572 D11 0.25148 -0.00354 0.00000 -0.02559 -0.02557 0.22591 D12 -2.87279 -0.00061 0.00000 -0.01396 -0.01414 -2.88693 D13 1.80368 -0.01262 0.00000 -0.04246 -0.04216 1.76152 D14 1.34749 -0.00706 0.00000 -0.02781 -0.02809 1.31940 D15 -1.58196 -0.02081 0.00000 0.00114 0.00160 -1.58036 D16 -2.03815 -0.01526 0.00000 0.01578 0.01567 -2.02248 D17 -0.02350 -0.00062 0.00000 -0.00568 -0.00575 -0.02925 D18 3.09857 -0.00823 0.00000 -0.05514 -0.05480 3.04377 D19 -2.94489 0.00884 0.00000 -0.04364 -0.04410 -2.98899 D20 0.17718 0.00122 0.00000 -0.09311 -0.09314 0.08404 D21 2.00588 -0.01346 0.00000 -0.03955 -0.03735 1.96854 D22 -0.41176 -0.00441 0.00000 0.04116 0.04047 -0.37129 D23 -1.80166 0.01022 0.00000 0.00241 0.00194 -1.79973 D24 -1.39414 0.00455 0.00000 -0.00873 -0.00866 -1.40279 D25 1.36062 0.01816 0.00000 0.05490 0.05415 1.41477 D26 1.76815 0.01249 0.00000 0.04377 0.04356 1.81170 D27 -1.83759 0.01164 0.00000 0.00020 0.00081 -1.83677 D28 0.62648 0.00049 0.00000 -0.02556 -0.02601 0.60048 D29 -1.34361 -0.00369 0.00000 0.02589 0.02608 -1.31753 D30 1.65271 -0.00401 0.00000 0.04184 0.04223 1.69494 D31 -0.03462 -0.00292 0.00000 0.01155 0.01151 -0.02311 D32 2.96170 -0.00324 0.00000 0.02749 0.02767 2.98936 D33 2.40912 0.00323 0.00000 0.03203 0.03153 2.44065 D34 -0.87775 0.00291 0.00000 0.04797 0.04768 -0.83007 D35 -1.52813 0.00946 0.00000 0.00234 0.00227 -1.52586 D36 0.76192 0.00264 0.00000 -0.02793 -0.02813 0.73380 D37 2.64870 0.01081 0.00000 0.01034 0.01087 2.65958 D38 0.85294 -0.00425 0.00000 -0.02464 -0.02509 0.82785 D39 -3.14019 -0.01107 0.00000 -0.05491 -0.05549 3.08751 D40 -1.25341 -0.00290 0.00000 -0.01664 -0.01649 -1.26990 D41 -2.95223 -0.00084 0.00000 -0.01822 -0.01889 -2.97111 D42 -0.66217 -0.00766 0.00000 -0.04848 -0.04928 -0.71146 D43 1.22461 0.00051 0.00000 -0.01021 -0.01028 1.21432 D44 -3.04140 0.00363 0.00000 0.02156 0.02032 -3.02107 D45 -0.00996 0.00017 0.00000 0.00709 0.00582 -0.00414 D46 -0.01981 0.00014 0.00000 0.02651 0.02632 0.00651 D47 3.01162 -0.00333 0.00000 0.01204 0.01182 3.02344 D48 -1.66942 0.00267 0.00000 0.04596 0.04464 -1.62478 D49 -2.99117 0.00323 0.00000 0.07676 0.07617 -2.91500 D50 0.87709 -0.00075 0.00000 -0.04145 -0.04248 0.83460 D51 1.33990 0.00199 0.00000 0.03638 0.03564 1.37555 D52 0.01816 0.00255 0.00000 0.06719 0.06717 0.08533 D53 -2.39678 -0.00143 0.00000 -0.05103 -0.05148 -2.44825 D54 1.47062 -0.00870 0.00000 -0.05829 -0.05737 1.41325 D55 -0.81885 -0.00218 0.00000 -0.02867 -0.02798 -0.84683 D56 -2.70572 -0.00990 0.00000 -0.06544 -0.06472 -2.77044 D57 -0.84833 0.00345 0.00000 0.06271 0.06326 -0.78506 D58 -3.13779 0.00997 0.00000 0.09233 0.09265 -3.04514 D59 1.25852 0.00225 0.00000 0.05555 0.05591 1.31443 D60 2.98322 0.00188 0.00000 -0.03813 -0.03908 2.94414 D61 0.69376 0.00841 0.00000 -0.00851 -0.00970 0.68406 D62 -1.19311 0.00069 0.00000 -0.04529 -0.04643 -1.23955 D63 0.00205 0.00013 0.00000 -0.03092 -0.03058 -0.02853 D64 -2.11229 -0.00297 0.00000 -0.04707 -0.04662 -2.15892 D65 1.93052 0.00751 0.00000 0.01427 0.01391 1.94443 D66 2.10432 0.00324 0.00000 0.01231 0.01138 2.11569 D67 -0.01003 0.00014 0.00000 -0.00385 -0.00466 -0.01469 D68 -2.25040 0.01063 0.00000 0.05749 0.05587 -2.19453 D69 -1.92754 -0.00714 0.00000 -0.07780 -0.07665 -2.00419 D70 2.24130 -0.01024 0.00000 -0.09396 -0.09269 2.14861 D71 0.00093 0.00024 0.00000 -0.03262 -0.03216 -0.03123 Item Value Threshold Converged? Maximum Force 0.083012 0.000450 NO RMS Force 0.011087 0.000300 NO Maximum Displacement 0.118587 0.001800 NO RMS Displacement 0.031070 0.001200 NO Predicted change in Energy=-2.800508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228861 1.492918 1.137651 2 6 0 0.178120 1.515357 -1.096886 3 6 0 0.981134 0.271172 0.723529 4 1 0 1.492272 -0.306238 1.483387 5 6 0 0.974247 0.296066 -0.742550 6 1 0 1.387324 -0.239977 -1.600425 7 8 0 -0.390233 2.088955 0.039576 8 8 0 0.096505 2.030122 2.228644 9 8 0 -0.010505 2.070546 -2.170443 10 6 0 -0.027689 -1.423134 -1.257430 11 6 0 0.620923 -2.526612 -0.664757 12 1 0 0.093810 -1.291456 -2.346416 13 1 0 1.223861 -3.295747 -1.148690 14 6 0 0.585760 -2.524462 0.703200 15 1 0 1.169300 -3.289761 1.216267 16 6 0 -0.088275 -1.415914 1.265865 17 1 0 0.028000 -1.230983 2.340992 18 6 0 -1.438296 -1.051277 0.707619 19 6 0 -1.428643 -1.072870 -0.735490 20 1 0 -1.732071 -0.152338 -1.286215 21 1 0 -2.052636 -1.917281 -1.172309 22 1 0 -1.737121 -0.104169 1.215719 23 1 0 -2.095265 -1.863879 1.159162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.235226 0.000000 3 C 1.493344 2.346644 0.000000 4 H 2.225468 3.420967 1.082613 0.000000 5 C 2.350152 1.498680 1.466307 2.363455 0.000000 6 H 3.441224 2.190188 2.413923 3.086309 1.092668 7 O 1.394384 1.394125 2.377556 3.371257 2.384948 8 O 1.223262 3.366124 2.478274 2.821729 3.550405 9 O 3.366665 1.223249 3.549108 4.610631 2.481409 10 C 3.782274 2.950062 2.795102 3.327134 2.055390 11 C 4.422557 4.089049 3.143992 3.209959 2.845769 12 H 4.462029 3.073538 3.557206 4.194490 2.422351 13 H 5.398953 4.923716 4.035719 3.992121 3.623310 14 C 4.056534 4.441465 2.823527 2.520114 3.193195 15 H 4.874897 5.424230 3.599783 3.012817 4.090619 16 C 2.928877 3.774375 2.069789 1.943406 2.844919 17 H 2.984629 4.402717 2.404396 1.932546 3.568682 18 C 3.072014 3.529398 2.757311 3.121719 3.120687 19 C 3.583189 3.067770 3.121252 3.747384 2.765486 20 H 3.525230 2.542810 3.402927 4.253325 2.796568 21 H 4.708566 4.094504 4.193720 4.713231 3.774336 22 H 2.534140 3.411620 2.787839 3.246762 3.368460 23 H 4.082904 4.655885 3.769940 3.924511 4.207585 6 7 8 9 10 6 H 0.000000 7 O 3.357564 0.000000 8 O 4.634796 2.243300 0.000000 9 O 2.759957 2.242479 4.400574 0.000000 10 C 1.876105 3.761441 4.908474 3.611051 0.000000 11 C 2.586802 4.777236 5.423155 4.878489 1.410539 12 H 1.826278 4.165866 5.653677 3.368220 1.103627 13 H 3.093301 5.745632 6.406418 5.600423 2.254968 14 C 3.341865 4.761993 4.828104 5.452288 2.330946 15 H 4.157219 5.722528 5.520593 6.449390 3.322085 16 C 3.431594 3.725463 3.582772 4.895882 2.524032 17 H 4.285396 4.061210 3.263759 5.590583 3.603978 18 C 3.737567 3.377244 3.763529 4.479688 2.447347 19 C 3.061290 3.417040 4.554199 3.735140 1.535506 20 H 3.136404 2.929445 4.523390 2.947348 2.126186 21 H 3.850968 4.503573 5.636246 4.590134 2.086105 22 H 4.208476 2.829702 2.990552 4.379119 3.283031 23 H 4.730835 4.448090 4.594659 5.559873 3.210769 11 12 13 14 15 11 C 0.000000 12 H 2.152077 0.000000 13 H 1.090547 2.593982 0.000000 14 C 1.368411 3.326030 2.105124 0.000000 15 H 2.102704 4.224051 2.365594 1.090614 0.000000 16 C 2.337501 3.619008 3.329496 1.414140 2.257267 17 H 3.326370 4.688260 4.227435 2.160219 2.608857 18 C 2.881044 3.425225 3.945961 2.503416 3.474059 19 C 2.513780 2.227269 3.485354 2.869628 3.933607 20 H 3.399995 2.399053 4.317112 3.867438 4.952149 21 H 2.788693 2.525354 3.554737 3.293528 4.239087 22 H 3.868436 4.177411 4.954192 3.393563 4.312224 23 H 3.338199 4.172384 4.288708 2.798600 3.562833 16 17 18 19 20 16 C 0.000000 17 H 1.097095 0.000000 18 C 1.505707 2.202322 0.000000 19 C 2.433040 3.407572 1.443303 0.000000 20 H 3.288130 4.173482 2.206755 1.114784 0.000000 21 H 3.170925 4.140450 2.159052 1.137192 1.797431 22 H 2.107578 2.377310 1.115561 2.200172 2.502403 23 H 2.059142 2.511081 1.138341 2.158654 3.006850 21 22 23 21 H 0.000000 22 H 3.014896 0.000000 23 H 2.332472 1.796676 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 1.531928 1.123340 0.202698 2 6 0 1.540589 -1.111857 0.195552 3 6 0 0.315864 0.731499 0.975824 4 1 0 -0.251538 1.504728 1.478040 5 6 0 0.332000 -0.734560 0.997425 6 1 0 -0.204667 -1.580894 1.432891 7 8 0 2.114798 0.009740 -0.401011 8 8 0 2.074139 2.208223 0.043301 9 8 0 2.087362 -2.192280 0.022156 10 6 0 -1.400834 -1.258375 0.024013 11 6 0 -2.493784 -0.646384 0.672510 12 1 0 -1.274316 -2.345566 0.165444 13 1 0 -3.259281 -1.113715 1.292921 14 6 0 -2.483909 0.720585 0.610507 15 1 0 -3.239872 1.249642 1.191933 16 6 0 -1.379318 1.263161 -0.086116 17 1 0 -1.186790 2.339201 0.007092 18 6 0 -1.032448 0.676410 -1.428710 19 6 0 -1.062483 -0.766075 -1.390532 20 1 0 -0.148527 -1.328259 -1.692818 21 1 0 -1.916090 -1.209822 -1.996875 22 1 0 -0.085597 1.172756 -1.747439 23 1 0 -1.849340 1.119999 -2.085778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2937251 0.8052600 0.6274316 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0306836084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.004362 -0.001918 -0.007719 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.167624515217E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0004 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 0.004632804 -0.011407015 0.019246745 2 6 0.003996419 -0.010462520 -0.018213891 3 6 -0.014405553 -0.014726285 -0.046875852 4 1 0.034865229 0.014431861 -0.003577194 5 6 -0.023594334 -0.014999558 0.041160607 6 1 0.039143330 0.016528398 0.009346943 7 8 0.001653587 0.012632551 0.000171989 8 8 -0.004094529 0.000154773 -0.004753442 9 8 -0.003929063 0.000060058 0.004751744 10 6 -0.031436403 0.003283874 -0.027243939 11 6 0.003727678 0.004694911 0.000629478 12 1 -0.006027725 -0.003350006 -0.005351450 13 1 0.000808464 0.002039284 -0.013544637 14 6 0.003700248 0.004984335 0.002753062 15 1 -0.000063607 0.002036678 0.013894431 16 6 -0.010519842 0.002401022 0.024812000 17 1 -0.004390496 -0.003303822 0.009306176 18 6 0.005549685 -0.012930708 0.065534305 19 6 0.023051852 -0.017992473 -0.071807400 20 1 -0.005848301 0.007577147 0.007202869 21 1 -0.004784398 0.005380629 0.006472326 22 1 -0.006099418 0.007924271 -0.007019644 23 1 -0.005935628 0.005042594 -0.006895224 ------------------------------------------------------------------- Cartesian Forces: Max 0.071807400 RMS 0.018564064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056404588 RMS 0.008034916 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 --- -0.09143 -0.03054 -0.01118 -0.00377 -0.00296 Eigenvalues --- 0.00218 0.00974 0.00984 0.01039 0.01314 Eigenvalues --- 0.01844 0.01919 0.02434 0.02555 0.03117 Eigenvalues --- 0.03162 0.03568 0.03737 0.03974 0.04468 Eigenvalues --- 0.04709 0.04822 0.05573 0.05973 0.06310 Eigenvalues --- 0.06389 0.06523 0.06686 0.07388 0.07778 Eigenvalues --- 0.09592 0.09759 0.10747 0.11502 0.13435 Eigenvalues --- 0.16151 0.16498 0.17231 0.18957 0.20133 Eigenvalues --- 0.20752 0.22587 0.25354 0.25654 0.27032 Eigenvalues --- 0.31259 0.33868 0.35240 0.36924 0.38524 Eigenvalues --- 0.41664 0.42730 0.43113 0.43510 0.43750 Eigenvalues --- 0.52702 0.58443 0.64378 0.79057 1.02973 Eigenvalues --- 1.04362 1.05814 1.28566 Eigenvectors required to have negative eigenvalues: R8 A10 A11 A15 D15 1 -0.31726 0.30938 0.25164 0.23142 0.22828 D16 R9 R12 A30 D19 1 0.22196 0.21761 0.21181 -0.17584 -0.16748 RFO step: Lambda0=1.126009510D-04 Lambda=-5.95938716D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.05034194 RMS(Int)= 0.00180951 Iteration 2 RMS(Cart)= 0.00231249 RMS(Int)= 0.00079985 Iteration 3 RMS(Cart)= 0.00000761 RMS(Int)= 0.00079983 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82201 -0.00197 0.00000 0.00220 0.00202 2.82403 R2 2.63500 0.00627 0.00000 0.01201 0.01220 2.64721 R3 2.31163 -0.00373 0.00000 -0.00278 -0.00278 2.30885 R4 2.83209 -0.00192 0.00000 0.00729 0.00733 2.83943 R5 2.63451 0.00634 0.00000 0.00959 0.00975 2.64426 R6 2.31161 -0.00354 0.00000 -0.00310 -0.00310 2.30851 R7 2.04584 0.00742 0.00000 0.00651 0.00625 2.05209 R8 2.77092 -0.02303 0.00000 -0.09823 -0.09892 2.67200 R9 3.67251 0.00353 0.00000 0.07856 0.07834 3.75085 R10 3.65198 0.00958 0.00000 0.12895 0.12986 3.78184 R11 2.06484 0.00545 0.00000 0.00964 0.00921 2.07406 R12 3.54533 0.00284 0.00000 0.03928 0.03855 3.58388 R13 3.45117 0.01076 0.00000 0.05891 0.05861 3.50977 R14 2.66553 0.00412 0.00000 0.00124 0.00115 2.66669 R15 2.08555 -0.00131 0.00000 0.00275 0.00349 2.08904 R16 2.90169 -0.01126 0.00000 -0.01334 -0.01387 2.88781 R17 2.06084 0.00502 0.00000 0.00500 0.00500 2.06584 R18 2.58592 0.02811 0.00000 0.01349 0.01422 2.60014 R19 2.06096 0.00507 0.00000 0.00477 0.00477 2.06573 R20 2.67234 -0.00011 0.00000 -0.00770 -0.00700 2.66533 R21 2.07321 0.00230 0.00000 -0.00355 -0.00357 2.06964 R22 2.84537 0.00579 0.00000 0.08263 0.08296 2.92833 R23 2.72745 0.05640 0.00000 0.03826 0.03799 2.76544 R24 2.10810 0.00516 0.00000 0.00368 0.00368 2.11178 R25 2.15115 -0.00291 0.00000 -0.01062 -0.01062 2.14053 R26 2.10664 0.00429 0.00000 0.00556 0.00556 2.11220 R27 2.14898 -0.00386 0.00000 -0.00959 -0.00959 2.13939 A1 1.93370 -0.00370 0.00000 -0.01403 -0.01438 1.91932 A2 2.29310 0.00696 0.00000 0.02173 0.02190 2.31501 A3 2.05623 -0.00329 0.00000 -0.00778 -0.00760 2.04863 A4 1.93753 -0.00393 0.00000 -0.01513 -0.01519 1.92234 A5 2.28984 0.00705 0.00000 0.01879 0.01881 2.30865 A6 2.05536 -0.00317 0.00000 -0.00388 -0.00390 2.05146 A7 2.07094 -0.01181 0.00000 -0.01171 -0.01013 2.06081 A8 1.83487 0.00542 0.00000 0.01961 0.02011 1.85497 A9 2.36462 0.00551 0.00000 -0.01200 -0.01432 2.35030 A10 1.41213 -0.00689 0.00000 -0.03797 -0.03959 1.37254 A11 1.78130 -0.00276 0.00000 -0.05985 -0.06004 1.72126 A12 1.82627 0.00554 0.00000 0.01884 0.01865 1.84492 A13 1.99800 -0.00855 0.00000 0.00833 0.00851 2.00650 A14 2.45734 0.00269 0.00000 -0.03161 -0.03480 2.42254 A15 1.45122 -0.00476 0.00000 -0.08037 -0.08310 1.36812 A16 1.91282 -0.00285 0.00000 -0.08030 -0.08192 1.83090 A17 1.85988 -0.00267 0.00000 -0.00494 -0.00506 1.85482 A18 1.79605 -0.00924 0.00000 -0.03925 -0.03973 1.75632 A19 2.22235 0.00183 0.00000 0.03079 0.03096 2.25331 A20 2.04577 -0.00146 0.00000 -0.02418 -0.02409 2.02168 A21 2.04336 0.00266 0.00000 0.00900 0.00896 2.05231 A22 1.99175 0.00169 0.00000 0.00912 0.00904 2.00079 A23 2.23893 -0.01471 0.00000 -0.04691 -0.04674 2.19219 A24 1.98995 0.00364 0.00000 0.01678 0.01645 2.00640 A25 2.04758 0.01080 0.00000 0.03034 0.03051 2.07809 A26 2.04365 0.01262 0.00000 0.03110 0.03085 2.07450 A27 1.99460 0.00146 0.00000 0.00290 0.00329 1.99789 A28 2.23689 -0.01436 0.00000 -0.03551 -0.03571 2.20118 A29 1.67548 -0.00713 0.00000 -0.06262 -0.06305 1.61243 A30 2.25546 0.00134 0.00000 -0.00870 -0.01077 2.24469 A31 2.06183 -0.00270 0.00000 0.01349 0.01292 2.07475 A32 2.05972 0.00061 0.00000 0.00310 0.00164 2.06136 A33 2.00153 0.00407 0.00000 0.01935 0.01929 2.02082 A34 1.94023 -0.00374 0.00000 -0.00985 -0.00932 1.93091 A35 1.85137 0.00747 0.00000 0.02747 0.02677 1.87814 A36 1.76962 0.00771 0.00000 0.02848 0.02850 1.79812 A37 2.05997 -0.00677 0.00000 -0.03299 -0.03328 2.02669 A38 1.97120 -0.00283 0.00000 -0.00947 -0.00939 1.96181 A39 1.84501 0.00095 0.00000 0.00772 0.00689 1.85190 A40 1.92771 -0.00082 0.00000 0.00808 0.00779 1.93550 A41 1.84291 0.00589 0.00000 0.02317 0.02371 1.86663 A42 1.77285 0.00629 0.00000 0.03401 0.03390 1.80675 A43 2.07120 -0.00733 0.00000 -0.04176 -0.04238 2.02882 A44 1.97307 -0.00303 0.00000 -0.01853 -0.01849 1.95457 A45 1.84838 0.00163 0.00000 0.00883 0.00744 1.85582 D1 -3.11610 -0.00567 0.00000 -0.02940 -0.02920 3.13789 D2 0.17050 -0.00147 0.00000 -0.00534 -0.00522 0.16529 D3 0.04522 -0.00359 0.00000 -0.02455 -0.02449 0.02073 D4 -2.95136 0.00060 0.00000 -0.00049 -0.00051 -2.95188 D5 -0.24538 0.00305 0.00000 0.01685 0.01667 -0.22870 D6 2.87948 0.00142 0.00000 0.01313 0.01317 2.89265 D7 -0.11950 0.00111 0.00000 0.01449 0.01439 -0.10511 D8 3.06969 0.00582 0.00000 0.08249 0.08449 -3.12900 D9 2.98827 -0.00080 0.00000 0.00570 0.00497 2.99324 D10 -0.10572 0.00391 0.00000 0.07370 0.07506 -0.03066 D11 0.22591 -0.00276 0.00000 -0.01990 -0.01953 0.20637 D12 -2.88693 -0.00136 0.00000 -0.01296 -0.01220 -2.89913 D13 1.76152 -0.00932 0.00000 -0.06083 -0.06131 1.70021 D14 1.31940 -0.00532 0.00000 -0.05531 -0.05538 1.26402 D15 -1.58036 -0.01600 0.00000 -0.09072 -0.08999 -1.67035 D16 -2.02248 -0.01200 0.00000 -0.08519 -0.08406 -2.10654 D17 -0.02925 0.00011 0.00000 -0.00552 -0.00560 -0.03485 D18 3.04377 -0.00717 0.00000 -0.10064 -0.09937 2.94441 D19 -2.98899 0.00761 0.00000 0.02370 0.02272 -2.96626 D20 0.08404 0.00033 0.00000 -0.07142 -0.07104 0.01300 D21 1.96854 -0.00791 0.00000 0.00333 0.00277 1.97131 D22 -0.37129 -0.00132 0.00000 0.08405 0.08158 -0.28972 D23 -1.79973 0.00949 0.00000 0.03528 0.03455 -1.76518 D24 -1.40279 0.00468 0.00000 0.01930 0.01918 -1.38362 D25 1.41477 0.01684 0.00000 0.13635 0.13412 1.54889 D26 1.81170 0.01203 0.00000 0.12037 0.11875 1.93045 D27 -1.83677 0.00842 0.00000 -0.01457 -0.01190 -1.84867 D28 0.60048 0.00206 0.00000 -0.01687 -0.01536 0.58512 D29 -1.31753 -0.00334 0.00000 0.01549 0.01516 -1.30238 D30 1.69494 -0.00500 0.00000 0.02054 0.02003 1.71497 D31 -0.02311 -0.00291 0.00000 0.00932 0.00952 -0.01359 D32 2.98936 -0.00457 0.00000 0.01437 0.01439 3.00376 D33 2.44065 0.00194 0.00000 0.00402 0.00416 2.44481 D34 -0.83007 0.00028 0.00000 0.00907 0.00904 -0.82103 D35 -1.52586 0.00752 0.00000 0.01359 0.01496 -1.51090 D36 0.73380 0.00193 0.00000 -0.01709 -0.01638 0.71741 D37 2.65958 0.00795 0.00000 0.01268 0.01369 2.67326 D38 0.82785 -0.00350 0.00000 -0.00280 -0.00239 0.82546 D39 3.08751 -0.00909 0.00000 -0.03347 -0.03373 3.05378 D40 -1.26990 -0.00307 0.00000 -0.00371 -0.00366 -1.27356 D41 -2.97111 -0.00001 0.00000 -0.02063 -0.02027 -2.99138 D42 -0.71146 -0.00560 0.00000 -0.05130 -0.05161 -0.76306 D43 1.21432 0.00041 0.00000 -0.02154 -0.02154 1.19279 D44 -3.02107 0.00209 0.00000 0.00563 0.00572 -3.01535 D45 -0.00414 -0.00131 0.00000 -0.00888 -0.00909 -0.01324 D46 0.00651 -0.00134 0.00000 0.00405 0.00420 0.01071 D47 3.02344 -0.00474 0.00000 -0.01046 -0.01062 3.01282 D48 -1.62478 0.00275 0.00000 0.04635 0.04564 -1.57914 D49 -2.91500 0.00298 0.00000 0.04351 0.04383 -2.87117 D50 0.83460 -0.00181 0.00000 -0.02422 -0.02414 0.81046 D51 1.37555 0.00142 0.00000 0.03612 0.03560 1.41114 D52 0.08533 0.00164 0.00000 0.03327 0.03378 0.11911 D53 -2.44825 -0.00314 0.00000 -0.03445 -0.03419 -2.48244 D54 1.41325 -0.00765 0.00000 -0.08065 -0.08095 1.33230 D55 -0.84683 -0.00194 0.00000 -0.05202 -0.05162 -0.89845 D56 -2.77044 -0.00830 0.00000 -0.08010 -0.08014 -2.85059 D57 -0.78506 0.00263 0.00000 0.03840 0.03798 -0.74708 D58 -3.04514 0.00834 0.00000 0.06703 0.06731 -2.97783 D59 1.31443 0.00197 0.00000 0.03895 0.03879 1.35322 D60 2.94414 0.00026 0.00000 -0.02530 -0.02599 2.91816 D61 0.68406 0.00597 0.00000 0.00333 0.00334 0.68740 D62 -1.23955 -0.00040 0.00000 -0.02475 -0.02519 -1.26473 D63 -0.02853 -0.00012 0.00000 -0.02345 -0.02292 -0.05145 D64 -2.15892 -0.00180 0.00000 -0.02991 -0.02918 -2.18810 D65 1.94443 0.00535 0.00000 0.01270 0.01279 1.95722 D66 2.11569 0.00150 0.00000 -0.02054 -0.02036 2.09533 D67 -0.01469 -0.00017 0.00000 -0.02700 -0.02662 -0.04131 D68 -2.19453 0.00698 0.00000 0.01562 0.01535 -2.17918 D69 -2.00419 -0.00565 0.00000 -0.04695 -0.04677 -2.05096 D70 2.14861 -0.00732 0.00000 -0.05341 -0.05303 2.09558 D71 -0.03123 -0.00017 0.00000 -0.01080 -0.01105 -0.04228 Item Value Threshold Converged? Maximum Force 0.056405 0.000450 NO RMS Force 0.008035 0.000300 NO Maximum Displacement 0.184103 0.001800 NO RMS Displacement 0.051666 0.001200 NO Predicted change in Energy=-2.761800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231083 1.417861 1.144458 2 6 0 0.126432 1.446096 -1.093212 3 6 0 1.005377 0.226679 0.680968 4 1 0 1.572716 -0.332786 1.418765 5 6 0 0.969767 0.256065 -0.732240 6 1 0 1.455329 -0.242192 -1.581104 7 8 0 -0.428649 2.011029 0.060361 8 8 0 0.100807 1.945770 2.238586 9 8 0 -0.107928 1.994163 -2.159527 10 6 0 -0.016147 -1.392990 -1.253752 11 6 0 0.638771 -2.487811 -0.650598 12 1 0 0.124969 -1.288983 -2.345237 13 1 0 1.250144 -3.229383 -1.171528 14 6 0 0.593561 -2.505639 0.724480 15 1 0 1.179286 -3.255963 1.261965 16 6 0 -0.087937 -1.413531 1.300834 17 1 0 0.045700 -1.210722 2.368769 18 6 0 -1.461645 -1.013740 0.705537 19 6 0 -1.419073 -1.046270 -0.756889 20 1 0 -1.728061 -0.108809 -1.281304 21 1 0 -2.062587 -1.875367 -1.181358 22 1 0 -1.760116 -0.040968 1.167542 23 1 0 -2.162420 -1.793468 1.134485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.240294 0.000000 3 C 1.494413 2.325347 0.000000 4 H 2.222608 3.400910 1.085918 0.000000 5 C 2.327535 1.502561 1.413963 2.310220 0.000000 6 H 3.418076 2.203253 2.353565 3.003532 1.097543 7 O 1.400843 1.399284 2.371811 3.368114 2.379849 8 O 1.221792 3.369156 2.489919 2.833803 3.526472 9 O 3.370960 1.221609 3.525885 4.587312 2.493904 10 C 3.703163 2.847194 2.722127 3.284945 1.990825 11 C 4.317720 3.991744 3.045640 3.130279 2.764974 12 H 4.417718 3.008027 3.497180 4.144634 2.388015 13 H 5.291423 4.809259 3.928870 3.899224 3.524193 14 C 3.962527 4.374748 2.763520 2.482351 3.144928 15 H 4.770485 5.363275 3.535052 2.953699 4.044143 16 C 2.853595 3.735623 2.066363 1.984864 2.835433 17 H 2.905641 4.364689 2.415734 2.001264 3.552692 18 C 2.995106 3.436318 2.761419 3.190570 3.096994 19 C 3.522794 2.951879 3.092861 3.767404 2.720890 20 H 3.471784 2.427397 3.381530 4.270324 2.777207 21 H 4.638501 3.978906 4.159237 4.728173 3.733615 22 H 2.468520 3.298702 2.820699 3.355002 3.339111 23 H 4.005195 4.549314 3.784390 4.020653 4.182804 6 7 8 9 10 6 H 0.000000 7 O 3.364637 0.000000 8 O 4.605642 2.242598 0.000000 9 O 2.789198 2.243000 4.403330 0.000000 10 C 1.896507 3.672111 4.832952 3.507372 0.000000 11 C 2.564257 4.678077 5.319157 4.787746 1.411150 12 H 1.857291 4.121101 5.610316 3.296631 1.105473 13 H 3.022113 5.638955 6.303338 5.486887 2.232172 14 C 3.343883 4.678275 4.727617 5.390528 2.350134 15 H 4.152356 5.636534 5.401383 6.397449 3.350904 16 C 3.472646 3.658206 3.492837 4.856632 2.555677 17 H 4.304254 3.991671 3.159656 5.549807 3.627630 18 C 3.785862 3.260761 3.681059 4.369053 2.464165 19 C 3.096459 3.316009 4.498357 3.595932 1.528165 20 H 3.200257 2.825288 4.467178 2.796176 2.140218 21 H 3.899076 4.394963 5.565733 4.444184 2.103769 22 H 4.234931 2.685023 2.925286 4.235667 3.275982 23 H 4.782154 4.316701 4.508119 5.423800 3.235823 11 12 13 14 15 11 C 0.000000 12 H 2.138453 0.000000 13 H 1.093195 2.531553 0.000000 14 C 1.375936 3.335114 2.133015 0.000000 15 H 2.130754 4.241756 2.434670 1.093138 0.000000 16 C 2.343132 3.654404 3.346693 1.410433 2.236497 17 H 3.331556 4.715322 4.249633 2.163481 2.587092 18 C 2.902367 3.449685 3.973191 2.539683 3.508802 19 C 2.514769 2.228412 3.473130 2.893943 3.963582 20 H 3.414577 2.441001 4.315060 3.893313 4.982515 21 H 2.820306 2.546342 3.578777 3.329351 4.287844 22 H 3.879090 4.177404 4.969800 3.436670 4.357200 23 H 3.393421 4.194653 4.361783 2.875887 3.649951 16 17 18 19 20 16 C 0.000000 17 H 1.095206 0.000000 18 C 1.549608 2.253271 0.000000 19 C 2.478110 3.455770 1.463408 0.000000 20 H 3.325619 4.205172 2.199412 1.117729 0.000000 21 H 3.205279 4.182108 2.159608 1.132116 1.800729 22 H 2.167460 2.464192 1.117505 2.197812 2.449995 23 H 2.115540 2.595929 1.132722 2.165218 2.977042 21 22 23 21 H 0.000000 22 H 2.995637 0.000000 23 H 2.319441 1.798387 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 1.468801 1.138232 0.219747 2 6 0 1.494203 -1.101900 0.210906 3 6 0 0.269087 0.709751 1.001003 4 1 0 -0.294774 1.471808 1.530670 5 6 0 0.296377 -0.703727 1.025989 6 1 0 -0.208212 -1.530454 1.542240 7 8 0 2.066693 0.026206 -0.387114 8 8 0 1.999892 2.225117 0.048284 9 8 0 2.042747 -2.177956 0.027792 10 6 0 -1.343580 -1.264669 0.046567 11 6 0 -2.443885 -0.632698 0.664051 12 1 0 -1.242893 -2.349276 0.235145 13 1 0 -3.192472 -1.126105 1.289543 14 6 0 -2.458870 0.739221 0.560064 15 1 0 -3.214114 1.302183 1.114709 16 6 0 -1.358963 1.284553 -0.134299 17 1 0 -1.155655 2.356951 -0.044279 18 6 0 -0.946407 0.630675 -1.477254 19 6 0 -0.981903 -0.828560 -1.372689 20 1 0 -0.042293 -1.366902 -1.649526 21 1 0 -1.805221 -1.279012 -2.005877 22 1 0 0.030118 1.078256 -1.785292 23 1 0 -1.718301 1.030355 -2.203543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828652 0.8394816 0.6495130 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4578060183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.007755 0.007428 -0.002907 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.423032695016E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003734179 -0.005421196 0.013561172 2 6 0.003522737 -0.004147252 -0.012301317 3 6 -0.013705224 -0.016003457 0.012474181 4 1 0.031753670 0.014542483 -0.004292887 5 6 -0.023687259 -0.022824662 -0.015424204 6 1 0.036385344 0.020095668 0.009262235 7 8 0.004036583 0.008621201 -0.000688474 8 8 -0.003625619 -0.000574767 -0.002714751 9 8 -0.003430947 -0.000637108 0.002957715 10 6 -0.027953883 0.009333476 -0.022366503 11 6 0.004335586 -0.002499957 0.011877429 12 1 -0.007257872 -0.002277878 -0.005161762 13 1 0.000208564 0.001694256 -0.008433634 14 6 0.003143504 0.001381936 -0.009033640 15 1 -0.000719003 0.001581235 0.009067309 16 6 -0.034084174 0.017584943 0.005511652 17 1 -0.006483889 -0.002566460 0.007867986 18 6 0.026045505 -0.018703438 0.056265915 19 6 0.019476392 -0.014993458 -0.047618517 20 1 -0.004339248 0.004533262 0.005263231 21 1 -0.003583756 0.003544483 0.004152257 22 1 -0.001534805 0.003964120 -0.005155508 23 1 -0.002236387 0.003772571 -0.005069883 ------------------------------------------------------------------- Cartesian Forces: Max 0.056265915 RMS 0.015351555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039622926 RMS 0.006126067 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 --- -0.09914 -0.01746 -0.00984 -0.00487 -0.00302 Eigenvalues --- 0.00218 0.00964 0.00983 0.01036 0.01289 Eigenvalues --- 0.01864 0.02017 0.02477 0.02551 0.03092 Eigenvalues --- 0.03137 0.03560 0.03693 0.03931 0.04490 Eigenvalues --- 0.04796 0.04808 0.05526 0.05936 0.06009 Eigenvalues --- 0.06373 0.06487 0.06563 0.07421 0.08941 Eigenvalues --- 0.09401 0.09639 0.10847 0.11776 0.13504 Eigenvalues --- 0.16486 0.16570 0.18889 0.19799 0.20544 Eigenvalues --- 0.22258 0.22873 0.25367 0.25842 0.28592 Eigenvalues --- 0.31245 0.33991 0.35242 0.36938 0.38467 Eigenvalues --- 0.41615 0.42754 0.43149 0.43502 0.43751 Eigenvalues --- 0.52606 0.58491 0.64338 0.79104 1.02968 Eigenvalues --- 1.04282 1.05755 1.28490 Eigenvectors required to have negative eigenvalues: A10 R8 A15 A11 D15 1 0.31008 -0.29129 0.27870 0.27453 0.25435 D16 A16 D25 D26 D19 1 0.25028 0.22281 -0.22012 -0.19092 -0.16001 RFO step: Lambda0=6.646156011D-03 Lambda=-4.16847394D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.02917263 RMS(Int)= 0.00134375 Iteration 2 RMS(Cart)= 0.00119946 RMS(Int)= 0.00075117 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00075116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82403 -0.00107 0.00000 -0.00111 -0.00110 2.82293 R2 2.64721 0.00658 0.00000 0.00563 0.00562 2.65283 R3 2.30885 -0.00229 0.00000 -0.00097 -0.00097 2.30789 R4 2.83943 -0.00111 0.00000 -0.01140 -0.01141 2.82801 R5 2.64426 0.00614 0.00000 0.00726 0.00728 2.65154 R6 2.30851 -0.00221 0.00000 0.00012 0.00012 2.30863 R7 2.05209 0.00030 0.00000 -0.00381 -0.00420 2.04789 R8 2.67200 0.01968 0.00000 -0.01638 -0.01729 2.65471 R9 3.75085 0.00548 0.00000 0.09986 0.09927 3.85011 R10 3.78184 0.00708 0.00000 0.07801 0.07756 3.85940 R11 2.07406 -0.00079 0.00000 -0.01594 -0.01681 2.05725 R12 3.58388 0.00524 0.00000 0.15462 0.15395 3.73783 R13 3.50977 0.00810 0.00000 0.13208 0.13410 3.64387 R14 2.66669 0.00827 0.00000 -0.00733 -0.00648 2.66021 R15 2.08904 0.00115 0.00000 -0.01211 -0.01275 2.07629 R16 2.88781 -0.01229 0.00000 -0.02168 -0.02056 2.86726 R17 2.06584 0.00299 0.00000 0.00302 0.00302 2.06886 R18 2.60014 0.01199 0.00000 0.01517 0.01585 2.61600 R19 2.06573 0.00299 0.00000 0.00342 0.00342 2.06916 R20 2.66533 0.00485 0.00000 -0.00610 -0.00636 2.65897 R21 2.06964 0.00305 0.00000 0.00596 0.00641 2.07605 R22 2.92833 -0.02449 0.00000 -0.08529 -0.08622 2.84212 R23 2.76544 0.03962 0.00000 0.04096 0.04120 2.80664 R24 2.11178 0.00173 0.00000 0.00450 0.00450 2.11628 R25 2.14053 -0.00313 0.00000 -0.00271 -0.00271 2.13782 R26 2.11220 0.00253 0.00000 0.00361 0.00361 2.11581 R27 2.13939 -0.00212 0.00000 -0.00343 -0.00343 2.13596 A1 1.91932 -0.00264 0.00000 -0.00722 -0.00732 1.91200 A2 2.31501 0.00464 0.00000 0.01136 0.01139 2.32640 A3 2.04863 -0.00204 0.00000 -0.00427 -0.00423 2.04440 A4 1.92234 -0.00224 0.00000 -0.00577 -0.00593 1.91642 A5 2.30865 0.00451 0.00000 0.01406 0.01414 2.32279 A6 2.05146 -0.00231 0.00000 -0.00820 -0.00812 2.04334 A7 2.06081 -0.00379 0.00000 0.00783 0.00778 2.06859 A8 1.85497 0.00021 0.00000 0.00484 0.00494 1.85991 A9 2.35030 0.00272 0.00000 -0.01564 -0.01581 2.33449 A10 1.37254 -0.00948 0.00000 -0.00976 -0.01046 1.36208 A11 1.72126 -0.00682 0.00000 -0.02907 -0.02963 1.69163 A12 1.84492 -0.00024 0.00000 0.00872 0.00889 1.85381 A13 2.00650 -0.00243 0.00000 0.03208 0.03265 2.03916 A14 2.42254 0.00190 0.00000 -0.04238 -0.04317 2.37937 A15 1.36812 -0.00800 0.00000 0.04403 0.04368 1.41180 A16 1.83090 -0.00707 0.00000 0.00257 0.00314 1.83404 A17 1.85482 0.00553 0.00000 0.00429 0.00407 1.85889 A18 1.75632 -0.00412 0.00000 -0.03214 -0.03383 1.72249 A19 2.25331 0.00423 0.00000 -0.04943 -0.05023 2.20309 A20 2.02168 0.00260 0.00000 0.04299 0.04108 2.06276 A21 2.05231 -0.00424 0.00000 0.00540 0.00146 2.05378 A22 2.00079 0.00274 0.00000 0.02712 0.02608 2.02687 A23 2.19219 -0.00921 0.00000 -0.01985 -0.02057 2.17162 A24 2.00640 0.00186 0.00000 0.00529 0.00649 2.01289 A25 2.07809 0.00733 0.00000 0.01206 0.01136 2.08945 A26 2.07450 0.00689 0.00000 0.01640 0.01629 2.09079 A27 1.99789 0.00426 0.00000 0.01814 0.01834 2.01623 A28 2.20118 -0.01112 0.00000 -0.03527 -0.03534 2.16584 A29 1.61243 -0.00479 0.00000 -0.02481 -0.02445 1.58798 A30 2.24469 0.00552 0.00000 0.00963 0.01015 2.25484 A31 2.07475 0.00049 0.00000 -0.00027 0.00040 2.07514 A32 2.06136 -0.00282 0.00000 0.00194 0.00072 2.06208 A33 2.02082 0.00221 0.00000 0.00984 0.00999 2.03081 A34 1.93091 0.00360 0.00000 0.02015 0.01994 1.95085 A35 1.87814 0.00137 0.00000 0.01069 0.01135 1.88949 A36 1.79812 0.00291 0.00000 0.02641 0.02634 1.82446 A37 2.02669 -0.00506 0.00000 -0.03428 -0.03439 1.99230 A38 1.96181 -0.00348 0.00000 -0.02049 -0.02113 1.94068 A39 1.85190 0.00166 0.00000 0.00502 0.00412 1.85602 A40 1.93550 -0.00147 0.00000 0.00389 0.00578 1.94128 A41 1.86663 0.00460 0.00000 0.02614 0.02519 1.89182 A42 1.80675 0.00466 0.00000 0.01385 0.01357 1.82031 A43 2.02882 -0.00479 0.00000 -0.03558 -0.03579 1.99303 A44 1.95457 -0.00213 0.00000 -0.00556 -0.00655 1.94802 A45 1.85582 0.00051 0.00000 0.00391 0.00358 1.85940 D1 3.13789 -0.00606 0.00000 -0.02854 -0.02889 3.10900 D2 0.16529 -0.00226 0.00000 -0.01216 -0.01237 0.15292 D3 0.02073 -0.00398 0.00000 -0.02165 -0.02175 -0.00103 D4 -2.95188 -0.00017 0.00000 -0.00527 -0.00524 -2.95711 D5 -0.22870 0.00215 0.00000 0.01955 0.01960 -0.20910 D6 2.89265 0.00053 0.00000 0.01410 0.01402 2.90667 D7 -0.10511 0.00121 0.00000 0.01192 0.01162 -0.09349 D8 -3.12900 0.00595 0.00000 0.02584 0.02585 -3.10316 D9 2.99324 -0.00035 0.00000 0.01416 0.01401 3.00725 D10 -0.03066 0.00439 0.00000 0.02808 0.02824 -0.00242 D11 0.20637 -0.00186 0.00000 -0.01906 -0.01894 0.18744 D12 -2.89913 -0.00075 0.00000 -0.02154 -0.02151 -2.92065 D13 1.70021 -0.00522 0.00000 0.00091 0.00175 1.70196 D14 1.26402 -0.00304 0.00000 0.00052 0.00107 1.26509 D15 -1.67035 -0.01103 0.00000 -0.01754 -0.01655 -1.68690 D16 -2.10654 -0.00885 0.00000 -0.01793 -0.01724 -2.12378 D17 -0.03485 0.00044 0.00000 -0.00011 0.00019 -0.03466 D18 2.94441 -0.00667 0.00000 -0.00902 -0.00829 2.93612 D19 -2.96626 0.00620 0.00000 0.01619 0.01630 -2.94996 D20 0.01300 -0.00090 0.00000 0.00728 0.00783 0.02083 D21 1.97131 -0.00625 0.00000 0.02392 0.02374 1.99505 D22 -0.28972 -0.00093 0.00000 0.04075 0.04165 -0.24807 D23 -1.76518 0.00466 0.00000 0.00688 0.00787 -1.75730 D24 -1.38362 0.00218 0.00000 0.01199 0.01220 -1.37141 D25 1.54889 0.01203 0.00000 0.01853 0.01935 1.56824 D26 1.93045 0.00955 0.00000 0.02364 0.02368 1.95413 D27 -1.84867 0.00667 0.00000 0.01010 0.00839 -1.84028 D28 0.58512 -0.00172 0.00000 -0.08871 -0.08701 0.49811 D29 -1.30238 -0.00122 0.00000 -0.04150 -0.04054 -1.34292 D30 1.71497 -0.00088 0.00000 -0.06410 -0.06285 1.65212 D31 -0.01359 -0.00102 0.00000 -0.04949 -0.05081 -0.06440 D32 3.00376 -0.00068 0.00000 -0.07208 -0.07312 2.93064 D33 2.44481 0.00165 0.00000 0.06822 0.06864 2.51345 D34 -0.82103 0.00199 0.00000 0.04562 0.04633 -0.77470 D35 -1.51090 0.00565 0.00000 0.07536 0.07342 -1.43749 D36 0.71741 0.00188 0.00000 0.05165 0.05000 0.76741 D37 2.67326 0.00620 0.00000 0.07191 0.07021 2.74348 D38 0.82546 -0.00304 0.00000 -0.05399 -0.05400 0.77146 D39 3.05378 -0.00682 0.00000 -0.07770 -0.07742 2.97636 D40 -1.27356 -0.00250 0.00000 -0.05744 -0.05720 -1.33076 D41 -2.99138 -0.00042 0.00000 0.06852 0.06900 -2.92239 D42 -0.76306 -0.00419 0.00000 0.04481 0.04558 -0.71749 D43 1.19279 0.00013 0.00000 0.06507 0.06579 1.25858 D44 -3.01535 0.00066 0.00000 0.00794 0.00812 -3.00722 D45 -0.01324 -0.00009 0.00000 -0.00038 -0.00003 -0.01327 D46 0.01071 -0.00026 0.00000 -0.01548 -0.01549 -0.00478 D47 3.01282 -0.00101 0.00000 -0.02381 -0.02365 2.98917 D48 -1.57914 -0.00191 0.00000 -0.01956 -0.01999 -1.59913 D49 -2.87117 -0.00007 0.00000 -0.00074 -0.00098 -2.87215 D50 0.81046 -0.00049 0.00000 -0.02634 -0.02632 0.78415 D51 1.41114 -0.00091 0.00000 -0.02330 -0.02345 1.38769 D52 0.11911 0.00093 0.00000 -0.00448 -0.00444 0.11467 D53 -2.48244 0.00051 0.00000 -0.03008 -0.02978 -2.51221 D54 1.33230 -0.00405 0.00000 -0.01208 -0.01212 1.32018 D55 -0.89845 -0.00109 0.00000 0.00989 0.00966 -0.88879 D56 -2.85059 -0.00472 0.00000 -0.01121 -0.01141 -2.86199 D57 -0.74708 0.00149 0.00000 0.01657 0.01689 -0.73018 D58 -2.97783 0.00445 0.00000 0.03854 0.03867 -2.93916 D59 1.35322 0.00082 0.00000 0.01744 0.01761 1.37082 D60 2.91816 0.00154 0.00000 -0.00526 -0.00497 2.91319 D61 0.68740 0.00450 0.00000 0.01671 0.01681 0.70421 D62 -1.26473 0.00088 0.00000 -0.00439 -0.00426 -1.26899 D63 -0.05145 0.00006 0.00000 0.02251 0.02184 -0.02962 D64 -2.18810 -0.00127 0.00000 0.01118 0.01059 -2.17751 D65 1.95722 0.00362 0.00000 0.03871 0.03826 1.99548 D66 2.09533 0.00102 0.00000 0.02737 0.02687 2.12221 D67 -0.04131 -0.00032 0.00000 0.01603 0.01562 -0.02569 D68 -2.17918 0.00457 0.00000 0.04357 0.04330 -2.13588 D69 -2.05096 -0.00369 0.00000 -0.01045 -0.01032 -2.06128 D70 2.09558 -0.00503 0.00000 -0.02178 -0.02157 2.07401 D71 -0.04228 -0.00014 0.00000 0.00576 0.00610 -0.03618 Item Value Threshold Converged? Maximum Force 0.039623 0.000450 NO RMS Force 0.006126 0.000300 NO Maximum Displacement 0.123099 0.001800 NO RMS Displacement 0.029378 0.001200 NO Predicted change in Energy=-1.395605D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251043 1.433439 1.163375 2 6 0 0.139442 1.472307 -1.082696 3 6 0 1.016141 0.244487 0.681136 4 1 0 1.600389 -0.320444 1.398006 5 6 0 0.973980 0.283449 -0.722504 6 1 0 1.478847 -0.228441 -1.539960 7 8 0 -0.398740 2.045058 0.079675 8 8 0 0.119410 1.956534 2.259081 9 8 0 -0.112212 2.024964 -2.142754 10 6 0 -0.051411 -1.458131 -1.297974 11 6 0 0.624377 -2.515828 -0.660584 12 1 0 0.116145 -1.308463 -2.373485 13 1 0 1.264832 -3.239979 -1.174386 14 6 0 0.582536 -2.497057 0.722981 15 1 0 1.186324 -3.209001 1.295250 16 6 0 -0.114182 -1.416054 1.293812 17 1 0 0.027355 -1.197400 2.361089 18 6 0 -1.447166 -1.041548 0.706560 19 6 0 -1.427313 -1.085939 -0.777855 20 1 0 -1.744652 -0.131499 -1.269718 21 1 0 -2.105932 -1.895826 -1.179275 22 1 0 -1.751942 -0.051165 1.131301 23 1 0 -2.167892 -1.804421 1.128924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.249178 0.000000 3 C 1.493832 2.321044 0.000000 4 H 2.225285 3.391490 1.083695 0.000000 5 C 2.324146 1.496521 1.404814 2.292082 0.000000 6 H 3.402553 2.212609 2.317547 2.941918 1.088648 7 O 1.403817 1.403136 2.367635 3.366023 2.372997 8 O 1.221281 3.376737 2.495023 2.849452 3.524111 9 O 3.378217 1.221672 3.523866 4.579402 2.495956 10 C 3.809317 2.944527 2.820542 3.360221 2.101355 11 C 4.366110 4.039624 3.094032 3.163875 2.821703 12 H 4.477232 3.065838 3.542931 4.171727 2.448633 13 H 5.322944 4.845673 3.955543 3.905571 3.564174 14 C 3.968958 4.383224 2.775937 2.495862 3.158143 15 H 4.737551 5.353992 3.511792 2.919892 4.039013 16 C 2.875762 3.748966 2.100095 2.037393 2.852707 17 H 2.899288 4.358848 2.424661 2.042307 3.549304 18 C 3.036141 3.469615 2.778923 3.207129 3.108020 19 C 3.596181 3.015339 3.141521 3.806223 2.764867 20 H 3.514508 2.481327 3.401349 4.282727 2.804030 21 H 4.703971 4.049117 4.217749 4.781320 3.800491 22 H 2.493396 3.286348 2.819990 3.373687 3.313489 23 H 4.041803 4.577336 3.812690 4.058883 4.202183 6 7 8 9 10 6 H 0.000000 7 O 3.364126 0.000000 8 O 4.588561 2.241903 0.000000 9 O 2.823590 2.240914 4.408456 0.000000 10 C 1.977975 3.780329 4.933737 3.584592 0.000000 11 C 2.595296 4.732487 5.364836 4.833031 1.407721 12 H 1.928255 4.186789 5.667529 3.349197 1.098726 13 H 3.041186 5.680823 6.332807 5.527532 2.218727 14 C 3.327295 4.691220 4.733768 5.398498 2.359134 15 H 4.124042 5.620959 5.361905 6.395347 3.364869 16 C 3.460987 3.678912 3.515773 4.863188 2.592888 17 H 4.273627 3.987473 3.156926 5.539649 3.669186 18 C 3.777505 3.319536 3.721959 4.393654 2.477868 19 C 3.124399 3.405358 4.568586 3.642823 1.517286 20 H 3.236259 2.893050 4.504113 2.842075 2.151237 21 H 3.970001 4.475491 5.622732 4.502866 2.103978 22 H 4.195838 2.707623 2.967272 4.209331 3.282185 23 H 4.785954 4.364552 4.544644 5.440027 3.238710 11 12 13 14 15 11 C 0.000000 12 H 2.156399 0.000000 13 H 1.094792 2.547169 0.000000 14 C 1.384325 3.349384 2.148828 0.000000 15 H 2.149781 4.268131 2.471078 1.094950 0.000000 16 C 2.361068 3.676098 3.364578 1.407065 2.214944 17 H 3.350402 4.736708 4.266504 2.163500 2.554556 18 C 2.886845 3.464370 3.965601 2.497692 3.461166 19 C 2.503551 2.231102 3.470558 2.878065 3.954271 20 H 3.415900 2.462949 4.327671 3.870726 4.963940 21 H 2.847461 2.590127 3.628887 3.347823 4.322806 22 H 3.864235 4.165822 4.958392 3.405716 4.316505 23 H 3.391933 4.210662 4.376032 2.865203 3.640229 16 17 18 19 20 16 C 0.000000 17 H 1.098599 0.000000 18 C 1.503983 2.221703 0.000000 19 C 2.474893 3.461423 1.485212 0.000000 20 H 3.298515 4.178386 2.195988 1.119638 0.000000 21 H 3.211450 4.192003 2.172588 1.130300 1.803206 22 H 2.138127 2.447883 1.119889 2.195682 2.402373 23 H 2.096602 2.589558 1.131288 2.168060 2.954875 21 22 23 21 H 0.000000 22 H 2.977724 0.000000 23 H 2.310839 1.801923 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 1.510014 1.125874 0.204687 2 6 0 1.497246 -1.123252 0.213118 3 6 0 0.314106 0.712566 0.998737 4 1 0 -0.231549 1.472364 1.545878 5 6 0 0.320928 -0.691849 1.031494 6 1 0 -0.206981 -1.469240 1.581159 7 8 0 2.093685 -0.004703 -0.388462 8 8 0 2.057256 2.200695 0.012814 9 8 0 2.024429 -2.207638 0.016475 10 6 0 -1.438216 -1.281033 0.044597 11 6 0 -2.477871 -0.584380 0.689168 12 1 0 -1.312244 -2.349230 0.268840 13 1 0 -3.210423 -1.046522 1.358766 14 6 0 -2.427836 0.794188 0.573394 15 1 0 -3.123660 1.414048 1.148302 16 6 0 -1.337502 1.302066 -0.156719 17 1 0 -1.093950 2.370067 -0.073199 18 6 0 -0.982885 0.636107 -1.457761 19 6 0 -1.060931 -0.843725 -1.358462 20 1 0 -0.119467 -1.373606 -1.652503 21 1 0 -1.883002 -1.262058 -2.011742 22 1 0 0.015421 1.021126 -1.788362 23 1 0 -1.739421 1.036842 -2.197272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2763312 0.8234460 0.6382026 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7337647837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.004368 -0.005478 0.009083 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.166493005310E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9996 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 0.000475064 -0.003076469 0.009351642 2 6 0.000314453 -0.002509846 -0.010077515 3 6 -0.007034366 -0.005913030 -0.000258848 4 1 0.026623703 0.010438824 -0.002729399 5 6 -0.011793134 -0.007344430 -0.001197478 6 1 0.028101661 0.012961638 0.005127166 7 8 0.004487788 0.006659286 0.000057475 8 8 -0.002856681 -0.001252845 -0.002510916 9 8 -0.002481989 -0.001420546 0.003088693 10 6 -0.024588845 -0.011801844 -0.011481620 11 6 -0.001077455 0.008555715 0.000257499 12 1 -0.005289639 -0.001910811 -0.005880099 13 1 0.000632648 0.001818503 -0.005566389 14 6 0.000493439 0.006239710 0.000511601 15 1 0.000655541 0.001828155 0.005298080 16 6 -0.015194956 -0.008119316 0.012393775 17 1 -0.005076514 -0.002403131 0.005937748 18 6 0.006547594 -0.005781455 0.029949855 19 6 0.016312420 -0.008443529 -0.031912864 20 1 -0.002165260 0.002775137 0.003852570 21 1 -0.002453649 0.002831564 0.003694936 22 1 -0.002443579 0.003215082 -0.004341957 23 1 -0.002188243 0.002653639 -0.003563954 ------------------------------------------------------------------- Cartesian Forces: Max 0.031912864 RMS 0.009686996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025563600 RMS 0.004004475 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 --- -0.11262 -0.01213 -0.00641 -0.00369 0.00215 Eigenvalues --- 0.00331 0.00950 0.00979 0.01064 0.01302 Eigenvalues --- 0.01821 0.02061 0.02487 0.02661 0.03067 Eigenvalues --- 0.03156 0.03547 0.03676 0.03966 0.04491 Eigenvalues --- 0.04793 0.04852 0.05515 0.05847 0.05905 Eigenvalues --- 0.06323 0.06453 0.06805 0.07388 0.08882 Eigenvalues --- 0.09449 0.09630 0.10816 0.11671 0.13380 Eigenvalues --- 0.16481 0.16647 0.18970 0.19741 0.20643 Eigenvalues --- 0.22289 0.23559 0.25362 0.26154 0.28960 Eigenvalues --- 0.31241 0.34112 0.35232 0.37236 0.38462 Eigenvalues --- 0.41704 0.42768 0.43177 0.43494 0.43757 Eigenvalues --- 0.52520 0.58795 0.64314 0.79098 1.02962 Eigenvalues --- 1.04225 1.05747 1.28450 Eigenvectors required to have negative eigenvalues: A15 A10 R8 A11 R12 1 0.28766 0.28760 -0.28211 0.24113 0.23046 D15 D16 A16 D25 R9 1 0.22452 0.22244 0.21560 -0.18981 0.17447 RFO step: Lambda0=3.376558615D-06 Lambda=-3.22668160D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.02389691 RMS(Int)= 0.00100044 Iteration 2 RMS(Cart)= 0.00154545 RMS(Int)= 0.00052280 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00052280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82293 0.00028 0.00000 -0.01140 -0.01151 2.81143 R2 2.65283 0.00368 0.00000 0.00476 0.00482 2.65765 R3 2.30789 -0.00248 0.00000 0.00006 0.00006 2.30794 R4 2.82801 0.00002 0.00000 -0.00702 -0.00695 2.82107 R5 2.65154 0.00392 0.00000 0.00229 0.00230 2.65385 R6 2.30863 -0.00281 0.00000 -0.00094 -0.00094 2.30768 R7 2.04789 0.00435 0.00000 -0.00384 -0.00436 2.04353 R8 2.65471 0.00726 0.00000 0.05845 0.05786 2.71257 R9 3.85011 0.00897 0.00000 0.12012 0.11998 3.97010 R10 3.85940 0.00847 0.00000 0.11287 0.11385 3.97325 R11 2.05725 0.00335 0.00000 -0.00214 -0.00239 2.05486 R12 3.73783 0.00908 0.00000 0.10941 0.10872 3.84655 R13 3.64387 0.00946 0.00000 0.09129 0.09107 3.73494 R14 2.66021 -0.00382 0.00000 -0.00320 -0.00328 2.65693 R15 2.07629 0.00175 0.00000 0.00809 0.00856 2.08485 R16 2.86726 -0.00965 0.00000 -0.11226 -0.11296 2.75429 R17 2.06886 0.00178 0.00000 0.00264 0.00264 2.07149 R18 2.61600 0.01309 0.00000 0.00869 0.00910 2.62510 R19 2.06916 0.00194 0.00000 0.00255 0.00255 2.07170 R20 2.65897 -0.00333 0.00000 -0.01070 -0.01025 2.64871 R21 2.07605 0.00171 0.00000 -0.00496 -0.00517 2.07088 R22 2.84212 -0.00154 0.00000 0.02233 0.02310 2.86521 R23 2.80664 0.02556 0.00000 0.02878 0.02888 2.83553 R24 2.11628 0.00186 0.00000 0.00086 0.00086 2.11715 R25 2.13782 -0.00173 0.00000 -0.00507 -0.00507 2.13275 R26 2.11581 0.00129 0.00000 0.00435 0.00435 2.12016 R27 2.13596 -0.00187 0.00000 0.00099 0.00099 2.13695 A1 1.91200 -0.00185 0.00000 0.00231 0.00204 1.91404 A2 2.32640 0.00303 0.00000 0.00736 0.00749 2.33390 A3 2.04440 -0.00122 0.00000 -0.00969 -0.00954 2.03486 A4 1.91642 -0.00212 0.00000 0.00057 0.00058 1.91700 A5 2.32279 0.00327 0.00000 0.00597 0.00596 2.32875 A6 2.04334 -0.00118 0.00000 -0.00646 -0.00648 2.03686 A7 2.06859 -0.00192 0.00000 0.02531 0.02620 2.09478 A8 1.85991 0.00049 0.00000 -0.00468 -0.00443 1.85548 A9 2.33449 0.00106 0.00000 -0.01944 -0.02050 2.31399 A10 1.36208 -0.00398 0.00000 0.00606 0.00517 1.36726 A11 1.69163 -0.00277 0.00000 -0.01405 -0.01417 1.67746 A12 1.85381 0.00091 0.00000 -0.00547 -0.00565 1.84817 A13 2.03916 -0.00136 0.00000 0.03144 0.03082 2.06997 A14 2.37937 0.00011 0.00000 -0.03385 -0.03452 2.34486 A15 1.41180 -0.00349 0.00000 -0.05429 -0.05594 1.35586 A16 1.83404 -0.00342 0.00000 -0.07523 -0.07618 1.75786 A17 1.85889 0.00316 0.00000 0.01224 0.01209 1.87098 A18 1.72249 -0.00471 0.00000 -0.04951 -0.04950 1.67298 A19 2.20309 0.00173 0.00000 0.03441 0.03439 2.23748 A20 2.06276 0.00093 0.00000 -0.01102 -0.01094 2.05182 A21 2.05378 -0.00065 0.00000 0.01140 0.01120 2.06498 A22 2.02687 0.00178 0.00000 0.00773 0.00773 2.03460 A23 2.17162 -0.00755 0.00000 -0.02713 -0.02709 2.14453 A24 2.01289 0.00386 0.00000 0.01771 0.01758 2.03048 A25 2.08945 0.00363 0.00000 0.00943 0.00951 2.09896 A26 2.09079 0.00455 0.00000 0.00816 0.00793 2.09872 A27 2.01623 0.00173 0.00000 0.00355 0.00393 2.02016 A28 2.16584 -0.00633 0.00000 -0.01308 -0.01326 2.15258 A29 1.58798 -0.00320 0.00000 -0.02640 -0.02720 1.56078 A30 2.25484 0.00100 0.00000 -0.03443 -0.03484 2.22000 A31 2.07514 0.00041 0.00000 0.02492 0.02406 2.09921 A32 2.06208 -0.00175 0.00000 -0.00661 -0.00848 2.05360 A33 2.03081 0.00288 0.00000 0.01841 0.01823 2.04903 A34 1.95085 -0.00046 0.00000 0.00029 0.00116 1.95201 A35 1.88949 0.00296 0.00000 0.00492 0.00439 1.89389 A36 1.82446 0.00341 0.00000 0.00754 0.00746 1.83192 A37 1.99230 -0.00325 0.00000 -0.01337 -0.01353 1.97878 A38 1.94068 -0.00234 0.00000 -0.00483 -0.00514 1.93554 A39 1.85602 0.00038 0.00000 0.00772 0.00777 1.86380 A40 1.94128 0.00122 0.00000 0.02138 0.02087 1.96214 A41 1.89182 0.00206 0.00000 0.01882 0.01951 1.91133 A42 1.82031 0.00293 0.00000 0.02301 0.02320 1.84352 A43 1.99303 -0.00337 0.00000 -0.03262 -0.03304 1.95999 A44 1.94802 -0.00289 0.00000 -0.02362 -0.02385 1.92417 A45 1.85940 0.00068 0.00000 -0.00213 -0.00325 1.85615 D1 3.10900 -0.00366 0.00000 -0.01966 -0.01889 3.09012 D2 0.15292 -0.00213 0.00000 -0.02216 -0.02177 0.13115 D3 -0.00103 -0.00231 0.00000 -0.01866 -0.01833 -0.01936 D4 -2.95711 -0.00078 0.00000 -0.02116 -0.02121 -2.97832 D5 -0.20910 0.00246 0.00000 0.02162 0.02159 -0.18752 D6 2.90667 0.00145 0.00000 0.02111 0.02144 2.92812 D7 -0.09349 0.00122 0.00000 0.00299 0.00311 -0.09038 D8 -3.10316 0.00326 0.00000 0.05405 0.05543 -3.04772 D9 3.00725 0.00039 0.00000 0.00527 0.00485 3.01210 D10 -0.00242 0.00243 0.00000 0.05633 0.05717 0.05475 D11 0.18744 -0.00219 0.00000 -0.01528 -0.01523 0.17221 D12 -2.92065 -0.00163 0.00000 -0.01745 -0.01694 -2.93759 D13 1.70196 -0.00327 0.00000 -0.01370 -0.01404 1.68792 D14 1.26509 -0.00142 0.00000 -0.00587 -0.00608 1.25901 D15 -1.68690 -0.00555 0.00000 -0.00599 -0.00576 -1.69267 D16 -2.12378 -0.00370 0.00000 0.00185 0.00221 -2.12157 D17 -0.03466 0.00045 0.00000 0.01096 0.01071 -0.02395 D18 2.93612 -0.00234 0.00000 -0.04655 -0.04537 2.89076 D19 -2.94996 0.00281 0.00000 0.00044 -0.00037 -2.95033 D20 0.02083 0.00002 0.00000 -0.05708 -0.05645 -0.03562 D21 1.99505 -0.00457 0.00000 -0.01271 -0.01265 1.98240 D22 -0.24807 0.00069 0.00000 0.04788 0.04675 -0.20132 D23 -1.75730 0.00371 0.00000 0.00702 0.00587 -1.75143 D24 -1.37141 0.00210 0.00000 0.00785 0.00733 -1.36408 D25 1.56824 0.00654 0.00000 0.07232 0.07090 1.63914 D26 1.95413 0.00493 0.00000 0.07315 0.07236 2.02649 D27 -1.84028 0.00381 0.00000 -0.03664 -0.03571 -1.87599 D28 0.49811 -0.00110 0.00000 -0.04511 -0.04540 0.45271 D29 -1.34292 -0.00044 0.00000 0.02943 0.02936 -1.31356 D30 1.65212 -0.00042 0.00000 0.03060 0.03049 1.68260 D31 -0.06440 -0.00208 0.00000 0.00245 0.00265 -0.06175 D32 2.93064 -0.00205 0.00000 0.00363 0.00378 2.93441 D33 2.51345 0.00228 0.00000 0.01984 0.01998 2.53343 D34 -0.77470 0.00230 0.00000 0.02101 0.02111 -0.75359 D35 -1.43749 0.00311 0.00000 0.00875 0.00938 -1.42811 D36 0.76741 0.00115 0.00000 -0.00439 -0.00391 0.76350 D37 2.74348 0.00417 0.00000 0.01193 0.01241 2.75589 D38 0.77146 -0.00379 0.00000 -0.02054 -0.02058 0.75088 D39 2.97636 -0.00575 0.00000 -0.03369 -0.03387 2.94249 D40 -1.33076 -0.00273 0.00000 -0.01736 -0.01755 -1.34831 D41 -2.92239 0.00022 0.00000 -0.00957 -0.00942 -2.93180 D42 -0.71749 -0.00174 0.00000 -0.02272 -0.02271 -0.74020 D43 1.25858 0.00128 0.00000 -0.00639 -0.00639 1.25219 D44 -3.00722 0.00041 0.00000 0.00684 0.00696 -3.00026 D45 -0.01327 -0.00055 0.00000 -0.00407 -0.00395 -0.01722 D46 -0.00478 -0.00058 0.00000 0.00459 0.00472 -0.00006 D47 2.98917 -0.00154 0.00000 -0.00632 -0.00619 2.98299 D48 -1.59913 -0.00066 0.00000 0.02124 0.02065 -1.57849 D49 -2.87215 0.00104 0.00000 0.03347 0.03396 -2.83820 D50 0.78415 -0.00296 0.00000 -0.04770 -0.04768 0.73647 D51 1.38769 -0.00059 0.00000 0.01191 0.01143 1.39912 D52 0.11467 0.00111 0.00000 0.02413 0.02475 0.13942 D53 -2.51221 -0.00289 0.00000 -0.05703 -0.05689 -2.56910 D54 1.32018 -0.00301 0.00000 -0.04162 -0.04091 1.27928 D55 -0.88879 -0.00069 0.00000 -0.02826 -0.02756 -0.91636 D56 -2.86199 -0.00398 0.00000 -0.04263 -0.04186 -2.90386 D57 -0.73018 0.00334 0.00000 0.04521 0.04494 -0.68524 D58 -2.93916 0.00566 0.00000 0.05857 0.05828 -2.88088 D59 1.37082 0.00237 0.00000 0.04420 0.04398 1.41481 D60 2.91319 0.00012 0.00000 -0.03607 -0.03633 2.87686 D61 0.70421 0.00243 0.00000 -0.02271 -0.02298 0.68122 D62 -1.26899 -0.00085 0.00000 -0.03708 -0.03729 -1.30627 D63 -0.02962 0.00006 0.00000 -0.01326 -0.01293 -0.04255 D64 -2.17751 -0.00110 0.00000 -0.03053 -0.02990 -2.20741 D65 1.99548 0.00266 0.00000 0.01408 0.01389 2.00937 D66 2.12221 0.00116 0.00000 -0.01675 -0.01652 2.10569 D67 -0.02569 -0.00001 0.00000 -0.03403 -0.03348 -0.05917 D68 -2.13588 0.00376 0.00000 0.01058 0.01031 -2.12557 D69 -2.06128 -0.00241 0.00000 -0.01977 -0.01968 -2.08096 D70 2.07401 -0.00357 0.00000 -0.03705 -0.03665 2.03736 D71 -0.03618 0.00019 0.00000 0.00756 0.00714 -0.02904 Item Value Threshold Converged? Maximum Force 0.025564 0.000450 NO RMS Force 0.004004 0.000300 NO Maximum Displacement 0.111304 0.001800 NO RMS Displacement 0.024447 0.001200 NO Predicted change in Energy=-1.193138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256998 1.427960 1.158129 2 6 0 0.142062 1.453908 -1.101125 3 6 0 1.034445 0.248493 0.691425 4 1 0 1.634145 -0.315991 1.392226 5 6 0 0.982287 0.273128 -0.742849 6 1 0 1.533180 -0.232513 -1.532312 7 8 0 -0.384734 2.034988 0.063797 8 8 0 0.101251 1.959314 2.246708 9 8 0 -0.129106 2.001477 -2.158433 10 6 0 -0.084642 -1.443351 -1.287738 11 6 0 0.612368 -2.488064 -0.655640 12 1 0 0.089274 -1.293216 -2.366805 13 1 0 1.265824 -3.181079 -1.198182 14 6 0 0.578299 -2.500019 0.733034 15 1 0 1.204779 -3.202746 1.294787 16 6 0 -0.132298 -1.451758 1.333696 17 1 0 0.019686 -1.217156 2.393307 18 6 0 -1.457709 -1.053963 0.714078 19 6 0 -1.406524 -1.090779 -0.785093 20 1 0 -1.736852 -0.122801 -1.246230 21 1 0 -2.105268 -1.886837 -1.181087 22 1 0 -1.756599 -0.055162 1.124243 23 1 0 -2.201484 -1.804792 1.110063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.262325 0.000000 3 C 1.487743 2.337223 0.000000 4 H 2.234435 3.402302 1.081390 0.000000 5 C 2.339529 1.492844 1.435433 2.308793 0.000000 6 H 3.409440 2.228262 2.329186 2.927471 1.087386 7 O 1.406366 1.404354 2.366337 3.371601 2.371407 8 O 1.221311 3.386014 2.493325 2.873485 3.543571 9 O 3.387858 1.221173 3.542385 4.592047 2.495248 10 C 3.787269 2.912101 2.834039 3.377481 2.093214 11 C 4.330275 3.994846 3.079200 3.155263 2.787226 12 H 4.456241 3.025132 3.552884 4.179942 2.426549 13 H 5.273819 4.770259 3.922514 3.880027 3.495608 14 C 3.963957 4.380409 2.786416 2.513826 3.167298 15 H 4.728678 5.343612 3.507721 2.920138 4.035240 16 C 2.911211 3.800859 2.159781 2.100884 2.920543 17 H 2.928928 4.400071 2.464603 2.102555 3.603196 18 C 3.049154 3.484774 2.812070 3.250238 3.136461 19 C 3.589911 2.995568 3.151521 3.819251 2.751081 20 H 3.487297 2.457109 3.401831 4.285136 2.793541 21 H 4.694689 4.027091 4.233643 4.803405 3.793481 22 H 2.501074 3.291576 2.840681 3.411303 3.330961 23 H 4.061665 4.582651 3.855188 4.124099 4.229353 6 7 8 9 10 6 H 0.000000 7 O 3.371575 0.000000 8 O 4.597338 2.237635 0.000000 9 O 2.854108 2.237136 4.411362 0.000000 10 C 2.035509 3.743734 4.909684 3.553439 0.000000 11 C 2.589201 4.687195 5.335170 4.792093 1.405986 12 H 1.976445 4.148428 5.644786 3.308490 1.103256 13 H 2.979457 5.614650 6.296598 5.452229 2.202607 14 C 3.344424 4.684186 4.733333 5.396709 2.374775 15 H 4.113711 5.610325 5.363841 6.386541 3.380460 16 C 3.531908 3.719377 3.538863 4.911192 2.621880 17 H 4.320957 4.020773 3.180897 5.576745 3.689464 18 C 3.829682 3.334030 3.722788 4.399116 2.458496 19 C 3.152272 3.396334 4.557222 3.616616 1.457509 20 H 3.284356 2.863643 4.462561 2.815941 2.115508 21 H 4.012288 4.459897 5.604586 4.469833 2.071469 22 H 4.232184 2.715748 2.961359 4.201722 3.246561 23 H 4.837553 4.374833 4.556649 5.428213 3.218867 11 12 13 14 15 11 C 0.000000 12 H 2.151599 0.000000 13 H 1.096188 2.512763 0.000000 14 C 1.389143 3.362220 2.160123 0.000000 15 H 2.160066 4.277606 2.493810 1.096298 0.000000 16 C 2.363453 3.710517 3.369822 1.401639 2.203462 17 H 3.355973 4.761229 4.278861 2.171242 2.560031 18 C 2.866704 3.455754 3.949556 2.497351 3.470350 19 C 2.458676 2.186369 3.417813 2.868830 3.950342 20 H 3.385573 2.441372 4.286192 3.863751 4.959437 21 H 2.832510 2.564046 3.611041 3.352817 4.337969 22 H 3.833927 4.138532 4.929509 3.403251 4.325058 23 H 3.391508 4.194984 4.386842 2.890101 3.686600 16 17 18 19 20 16 C 0.000000 17 H 1.095862 0.000000 18 C 1.516206 2.242574 0.000000 19 C 2.498644 3.486011 1.500496 0.000000 20 H 3.316133 4.186797 2.188102 1.121938 0.000000 21 H 3.225839 4.211911 2.169023 1.130824 1.803274 22 H 2.152372 2.473043 1.120346 2.200141 2.371520 23 H 2.110965 2.631659 1.128605 2.175635 2.932080 21 22 23 21 H 0.000000 22 H 2.964987 0.000000 23 H 2.294636 1.805361 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 1.494096 1.143620 0.208054 2 6 0 1.499797 -1.118693 0.212736 3 6 0 0.317062 0.729284 1.018175 4 1 0 -0.236503 1.465857 1.584240 5 6 0 0.329012 -0.705904 1.041863 6 1 0 -0.178849 -1.460559 1.637666 7 8 0 2.086496 0.011479 -0.379469 8 8 0 2.033447 2.217630 -0.009208 9 8 0 2.036079 -2.193731 -0.006258 10 6 0 -1.400705 -1.291050 0.018520 11 6 0 -2.434259 -0.613629 0.689089 12 1 0 -1.258384 -2.360711 0.248181 13 1 0 -3.126534 -1.114614 1.375672 14 6 0 -2.434622 0.771350 0.581615 15 1 0 -3.127390 1.371731 1.182850 16 6 0 -1.387095 1.324163 -0.167837 17 1 0 -1.142214 2.388185 -0.073993 18 6 0 -1.005431 0.631768 -1.461592 19 6 0 -1.054639 -0.862206 -1.330799 20 1 0 -0.093364 -1.348831 -1.643676 21 1 0 -1.859724 -1.287450 -2.001448 22 1 0 -0.005631 1.016578 -1.789457 23 1 0 -1.758888 0.994575 -2.219498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2670434 0.8278032 0.6392117 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5712484713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000338 -0.001771 -0.005328 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.235999473979E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9995 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 0.001065177 -0.002989420 0.004975310 2 6 0.001254755 -0.002180110 -0.004750712 3 6 -0.009635998 -0.004152271 -0.031766026 4 1 0.022533659 0.008516006 -0.002575328 5 6 -0.008845262 -0.007653634 0.032053966 6 1 0.024421970 0.012173639 0.004776141 7 8 0.004166633 0.005168466 -0.000298965 8 8 -0.002499979 -0.001328815 -0.001466166 9 8 -0.002308365 -0.001187676 0.001443078 10 6 0.014734542 -0.019946496 -0.024714635 11 6 0.002517739 0.003313295 0.001660038 12 1 -0.004149484 -0.002080654 -0.004867040 13 1 0.000809894 0.001321496 -0.003096770 14 6 0.001179175 0.006400737 -0.000937875 15 1 0.000558894 0.001429289 0.003374002 16 6 -0.021124414 -0.002412171 0.000563426 17 1 -0.005216608 -0.002349630 0.005419051 18 6 0.013873181 -0.006351238 0.027372065 19 6 -0.023788432 0.005538629 -0.005483915 20 1 -0.003185772 0.002669020 0.002533160 21 1 -0.003367705 0.001914501 0.002447848 22 1 -0.001511761 0.001931089 -0.003761151 23 1 -0.001481840 0.002255949 -0.002899503 ------------------------------------------------------------------- Cartesian Forces: Max 0.032053966 RMS 0.010305784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031151615 RMS 0.004606985 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 --- -0.11381 -0.03583 -0.00779 -0.00402 0.00116 Eigenvalues --- 0.00226 0.00938 0.01001 0.01056 0.01301 Eigenvalues --- 0.01830 0.02301 0.02539 0.02898 0.03047 Eigenvalues --- 0.03430 0.03543 0.03928 0.03956 0.04513 Eigenvalues --- 0.04789 0.05453 0.05729 0.05858 0.05964 Eigenvalues --- 0.06237 0.06730 0.06798 0.07364 0.08954 Eigenvalues --- 0.09492 0.10792 0.11500 0.11858 0.16473 Eigenvalues --- 0.16491 0.18632 0.18973 0.20440 0.21464 Eigenvalues --- 0.22941 0.23558 0.25883 0.26145 0.29946 Eigenvalues --- 0.31237 0.34234 0.35198 0.37250 0.38443 Eigenvalues --- 0.41735 0.42789 0.43211 0.43493 0.43758 Eigenvalues --- 0.52423 0.58822 0.64295 0.79215 1.02956 Eigenvalues --- 1.04157 1.05678 1.28474 Eigenvectors required to have negative eigenvalues: A10 R8 R12 A15 A11 1 0.29015 -0.27317 0.26766 0.26038 0.23545 R9 D16 D15 A16 R13 1 0.22514 0.21481 0.21281 0.17808 0.17530 RFO step: Lambda0=9.935836029D-04 Lambda=-5.46850077D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.04328060 RMS(Int)= 0.00134590 Iteration 2 RMS(Cart)= 0.00224625 RMS(Int)= 0.00063988 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00063988 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81143 -0.00059 0.00000 -0.00061 -0.00060 2.81083 R2 2.65765 0.00001 0.00000 0.00393 0.00403 2.66168 R3 2.30794 -0.00157 0.00000 -0.00101 -0.00101 2.30693 R4 2.82107 -0.00026 0.00000 0.00190 0.00181 2.82287 R5 2.65385 -0.00011 0.00000 0.00422 0.00437 2.65821 R6 2.30768 -0.00127 0.00000 -0.00137 -0.00137 2.30631 R7 2.04353 0.00418 0.00000 0.00271 0.00229 2.04582 R8 2.71257 -0.02234 0.00000 -0.03417 -0.03485 2.67773 R9 3.97010 0.00672 0.00000 0.10865 0.10810 4.07819 R10 3.97325 0.00865 0.00000 0.11954 0.11977 4.09302 R11 2.05486 0.00572 0.00000 0.00671 0.00643 2.06129 R12 3.84655 0.00625 0.00000 0.07060 0.07033 3.91689 R13 3.73494 0.00898 0.00000 0.10768 0.10802 3.84296 R14 2.65693 -0.00249 0.00000 -0.00675 -0.00645 2.65048 R15 2.08485 0.00101 0.00000 -0.00031 0.00003 2.08488 R16 2.75429 0.03115 0.00000 0.11341 0.11343 2.86772 R17 2.07149 0.00118 0.00000 0.00192 0.00192 2.07342 R18 2.62510 0.00593 0.00000 0.00810 0.00869 2.63379 R19 2.07170 0.00113 0.00000 0.00252 0.00252 2.07422 R20 2.64871 -0.00076 0.00000 -0.00473 -0.00451 2.64421 R21 2.07088 0.00021 0.00000 0.00205 0.00235 2.07323 R22 2.86521 -0.00884 0.00000 -0.03845 -0.03851 2.82671 R23 2.83553 0.01474 0.00000 0.01676 0.01669 2.85222 R24 2.11715 0.00075 0.00000 0.00237 0.00237 2.11952 R25 2.13275 -0.00154 0.00000 -0.00279 -0.00279 2.12997 R26 2.12016 0.00220 0.00000 -0.00084 -0.00084 2.11931 R27 2.13695 -0.00012 0.00000 -0.00584 -0.00584 2.13111 A1 1.91404 -0.00166 0.00000 -0.00602 -0.00610 1.90794 A2 2.33390 0.00219 0.00000 0.00796 0.00801 2.34190 A3 2.03486 -0.00054 0.00000 -0.00194 -0.00192 2.03293 A4 1.91700 -0.00151 0.00000 -0.00609 -0.00634 1.91066 A5 2.32875 0.00212 0.00000 0.00816 0.00828 2.33703 A6 2.03686 -0.00063 0.00000 -0.00203 -0.00191 2.03495 A7 2.09478 -0.00312 0.00000 0.03090 0.03070 2.12549 A8 1.85548 0.00352 0.00000 0.00924 0.00916 1.86464 A9 2.31399 -0.00087 0.00000 -0.05257 -0.05427 2.25972 A10 1.36726 -0.00196 0.00000 -0.06598 -0.06839 1.29886 A11 1.67746 -0.00108 0.00000 -0.07514 -0.07620 1.60126 A12 1.84817 0.00302 0.00000 0.00600 0.00632 1.85448 A13 2.06997 -0.00444 0.00000 0.00265 0.00358 2.07356 A14 2.34486 0.00085 0.00000 -0.01453 -0.01607 2.32879 A15 1.35586 -0.00155 0.00000 -0.05488 -0.05659 1.29927 A16 1.75786 -0.00121 0.00000 -0.07356 -0.07414 1.68373 A17 1.87098 -0.00304 0.00000 0.00027 0.00014 1.87112 A18 1.67298 -0.00371 0.00000 -0.04209 -0.04193 1.63105 A19 2.23748 -0.00135 0.00000 0.01545 0.01478 2.25226 A20 2.05182 -0.00022 0.00000 0.01151 0.01169 2.06351 A21 2.06498 0.00003 0.00000 -0.00294 -0.00318 2.06180 A22 2.03460 0.00260 0.00000 0.00026 0.00021 2.03481 A23 2.14453 -0.00276 0.00000 -0.01161 -0.01154 2.13298 A24 2.03048 -0.00128 0.00000 0.00112 0.00103 2.03150 A25 2.09896 0.00383 0.00000 0.00960 0.00960 2.10856 A26 2.09872 0.00104 0.00000 0.00379 0.00388 2.10259 A27 2.02016 0.00413 0.00000 0.01244 0.01226 2.03242 A28 2.15258 -0.00530 0.00000 -0.01734 -0.01728 2.13530 A29 1.56078 -0.00686 0.00000 -0.05139 -0.05153 1.50925 A30 2.22000 0.00221 0.00000 0.00530 0.00500 2.22500 A31 2.09921 -0.00272 0.00000 -0.01469 -0.01520 2.08400 A32 2.05360 0.00483 0.00000 0.02161 0.02151 2.07511 A33 2.04903 -0.00124 0.00000 0.00573 0.00588 2.05491 A34 1.95201 0.00255 0.00000 0.01590 0.01589 1.96790 A35 1.89389 0.00079 0.00000 0.00275 0.00295 1.89684 A36 1.83192 0.00227 0.00000 0.00964 0.00965 1.84157 A37 1.97878 -0.00306 0.00000 -0.01968 -0.02011 1.95867 A38 1.93554 -0.00289 0.00000 -0.01230 -0.01208 1.92346 A39 1.86380 0.00071 0.00000 0.00564 0.00542 1.86922 A40 1.96214 -0.00697 0.00000 -0.01910 -0.01914 1.94301 A41 1.91133 0.00539 0.00000 0.01063 0.01048 1.92181 A42 1.84352 0.00461 0.00000 0.01362 0.01365 1.85717 A43 1.95999 -0.00123 0.00000 -0.00406 -0.00424 1.95575 A44 1.92417 0.00019 0.00000 0.00168 0.00202 1.92620 A45 1.85615 -0.00133 0.00000 -0.00066 -0.00077 1.85538 D1 3.09012 -0.00306 0.00000 -0.08407 -0.08584 3.00428 D2 0.13115 -0.00081 0.00000 -0.01809 -0.01802 0.11312 D3 -0.01936 -0.00254 0.00000 -0.08380 -0.08499 -0.10435 D4 -2.97832 -0.00030 0.00000 -0.01782 -0.01718 -2.99550 D5 -0.18752 0.00202 0.00000 0.01882 0.01857 -0.16894 D6 2.92812 0.00166 0.00000 0.01882 0.01812 2.94624 D7 -0.09038 0.00092 0.00000 0.00018 0.00004 -0.09034 D8 -3.04772 0.00327 0.00000 0.02844 0.02817 -3.01956 D9 3.01210 0.00025 0.00000 0.00112 0.00119 3.01328 D10 0.05475 0.00260 0.00000 0.02938 0.02931 0.08407 D11 0.17221 -0.00192 0.00000 -0.01178 -0.01163 0.16057 D12 -2.93759 -0.00145 0.00000 -0.01283 -0.01284 -2.95043 D13 1.68792 -0.00484 0.00000 -0.02811 -0.02736 1.66056 D14 1.25901 -0.00301 0.00000 -0.01760 -0.01767 1.24134 D15 -1.69267 -0.00735 0.00000 -0.10272 -0.10071 -1.79338 D16 -2.12157 -0.00552 0.00000 -0.09222 -0.09102 -2.21259 D17 -0.02395 -0.00008 0.00000 0.01037 0.01046 -0.01349 D18 2.89076 -0.00375 0.00000 -0.02103 -0.01981 2.87094 D19 -2.95033 0.00279 0.00000 0.07400 0.07166 -2.87866 D20 -0.03562 -0.00087 0.00000 0.04261 0.04139 0.00577 D21 1.98240 -0.00226 0.00000 0.01668 0.01477 1.99717 D22 -0.20132 -0.00366 0.00000 0.03186 0.02990 -0.17143 D23 -1.75143 0.00272 0.00000 0.02243 0.02213 -1.72930 D24 -1.36408 0.00116 0.00000 0.02326 0.02293 -1.34115 D25 1.63914 0.00592 0.00000 0.05694 0.05554 1.69468 D26 2.02649 0.00436 0.00000 0.05777 0.05634 2.08283 D27 -1.87599 0.00312 0.00000 -0.01169 -0.01042 -1.88641 D28 0.45271 -0.00242 0.00000 -0.05223 -0.05130 0.40141 D29 -1.31356 -0.00090 0.00000 0.00944 0.00964 -1.30392 D30 1.68260 -0.00223 0.00000 0.00336 0.00358 1.68618 D31 -0.06175 -0.00088 0.00000 0.01357 0.01325 -0.04850 D32 2.93441 -0.00221 0.00000 0.00750 0.00719 2.94161 D33 2.53343 0.00449 0.00000 0.03041 0.03019 2.56362 D34 -0.75359 0.00315 0.00000 0.02434 0.02413 -0.72947 D35 -1.42811 0.00480 0.00000 0.03437 0.03504 -1.39307 D36 0.76350 0.00220 0.00000 0.02319 0.02348 0.78698 D37 2.75589 0.00554 0.00000 0.03438 0.03479 2.79068 D38 0.75088 -0.00329 0.00000 -0.02468 -0.02444 0.72644 D39 2.94249 -0.00589 0.00000 -0.03585 -0.03600 2.90649 D40 -1.34831 -0.00255 0.00000 -0.02467 -0.02469 -1.37300 D41 -2.93180 0.00115 0.00000 -0.00451 -0.00420 -2.93601 D42 -0.74020 -0.00144 0.00000 -0.01568 -0.01576 -0.75596 D43 1.25219 0.00189 0.00000 -0.00450 -0.00445 1.24774 D44 -3.00026 0.00284 0.00000 0.01823 0.01819 -2.98207 D45 -0.01722 0.00149 0.00000 0.00921 0.00903 -0.00819 D46 -0.00006 0.00097 0.00000 0.01046 0.01036 0.01030 D47 2.98299 -0.00038 0.00000 0.00144 0.00119 2.98418 D48 -1.57849 0.00064 0.00000 0.00756 0.00801 -1.57048 D49 -2.83820 0.00269 0.00000 0.02156 0.02140 -2.81679 D50 0.73647 0.00078 0.00000 -0.01197 -0.01219 0.72429 D51 1.39912 -0.00008 0.00000 0.00048 0.00086 1.39998 D52 0.13942 0.00197 0.00000 0.01448 0.01425 0.15366 D53 -2.56910 0.00005 0.00000 -0.01905 -0.01934 -2.58844 D54 1.27928 -0.00145 0.00000 -0.03373 -0.03468 1.24459 D55 -0.91636 0.00012 0.00000 -0.02162 -0.02212 -0.93848 D56 -2.90386 -0.00214 0.00000 -0.03395 -0.03441 -2.93827 D57 -0.68524 0.00211 0.00000 0.01799 0.01775 -0.66750 D58 -2.88088 0.00368 0.00000 0.03011 0.03031 -2.85057 D59 1.41481 0.00142 0.00000 0.01778 0.01802 1.43282 D60 2.87686 0.00068 0.00000 -0.00927 -0.00990 2.86696 D61 0.68122 0.00225 0.00000 0.00285 0.00266 0.68388 D62 -1.30627 -0.00002 0.00000 -0.00949 -0.00963 -1.31591 D63 -0.04255 0.00083 0.00000 0.00204 0.00200 -0.04055 D64 -2.20741 0.00001 0.00000 0.00583 0.00595 -2.20146 D65 2.00937 0.00234 0.00000 0.00814 0.00830 2.01767 D66 2.10569 0.00153 0.00000 0.00310 0.00277 2.10847 D67 -0.05917 0.00071 0.00000 0.00689 0.00673 -0.05244 D68 -2.12557 0.00304 0.00000 0.00920 0.00908 -2.11650 D69 -2.08096 -0.00176 0.00000 -0.01212 -0.01224 -2.09320 D70 2.03736 -0.00258 0.00000 -0.00833 -0.00829 2.02908 D71 -0.02904 -0.00025 0.00000 -0.00601 -0.00594 -0.03498 Item Value Threshold Converged? Maximum Force 0.031152 0.000450 NO RMS Force 0.004607 0.000300 NO Maximum Displacement 0.184691 0.001800 NO RMS Displacement 0.044642 0.001200 NO Predicted change in Energy=-1.596345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211516 1.362958 1.144281 2 6 0 0.156512 1.404567 -1.120684 3 6 0 1.032623 0.213409 0.678705 4 1 0 1.695564 -0.321451 1.346882 5 6 0 1.011810 0.241230 -0.737861 6 1 0 1.616749 -0.241794 -1.506339 7 8 0 -0.408655 1.971764 0.035853 8 8 0 0.003517 1.874254 2.233134 9 8 0 -0.105139 1.950100 -2.180601 10 6 0 -0.071684 -1.426505 -1.301755 11 6 0 0.627814 -2.460891 -0.663035 12 1 0 0.096744 -1.271405 -2.381005 13 1 0 1.294855 -3.139867 -1.208844 14 6 0 0.582277 -2.471743 0.729918 15 1 0 1.222350 -3.155369 1.302420 16 6 0 -0.147495 -1.444123 1.337654 17 1 0 0.024730 -1.214610 2.396573 18 6 0 -1.457816 -1.037854 0.741410 19 6 0 -1.442284 -1.053406 -0.767759 20 1 0 -1.771856 -0.073514 -1.202429 21 1 0 -2.159244 -1.830729 -1.159581 22 1 0 -1.743733 -0.034187 1.152378 23 1 0 -2.209776 -1.781792 1.130685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.266014 0.000000 3 C 1.487427 2.328997 0.000000 4 H 2.254036 3.381818 1.082601 0.000000 5 C 2.332638 1.493801 1.416992 2.265012 0.000000 6 H 3.402307 2.234172 2.307126 2.855420 1.090789 7 O 1.408498 1.406665 2.362701 3.377183 2.368777 8 O 1.220774 3.390001 2.496741 2.910255 3.536981 9 O 3.391142 1.220447 3.533586 4.565698 2.499862 10 C 3.720806 2.846020 2.798399 3.370398 2.067190 11 C 4.249884 3.920884 3.019275 3.123629 2.730295 12 H 4.402349 2.958514 3.527374 4.166026 2.413572 13 H 5.194829 4.685667 3.856951 3.825673 3.425457 14 C 3.874801 4.316454 2.723137 2.498761 3.114337 15 H 4.632717 5.272613 3.431280 2.873500 3.967865 16 C 2.836544 3.775033 2.138762 2.158088 2.914132 17 H 2.871756 4.387317 2.450746 2.165934 3.594228 18 C 2.951757 3.469707 2.787809 3.289929 3.150136 19 C 3.497108 2.953360 3.134046 3.854030 2.774807 20 H 3.391793 2.431051 3.389114 4.310854 2.839663 21 H 4.596511 3.978866 4.212578 4.839403 3.811358 22 H 2.403139 3.293592 2.827335 3.456749 3.352890 23 H 3.968915 4.562988 3.833832 4.175047 4.238242 6 7 8 9 10 6 H 0.000000 7 O 3.373493 0.000000 8 O 4.589535 2.237730 0.000000 9 O 2.867739 2.237244 4.415723 0.000000 10 C 2.072727 3.667558 4.836952 3.489262 0.000000 11 C 2.571681 4.605556 5.250812 4.721977 1.402574 12 H 2.033606 4.076123 5.585171 3.234039 1.103270 13 H 2.931031 5.529918 6.217409 5.367686 2.193551 14 C 3.323198 4.605261 4.634901 5.338198 2.376527 15 H 4.066152 5.527374 5.258221 6.321350 3.383078 16 C 3.556184 3.664857 3.440394 4.888830 2.640556 17 H 4.325924 3.989211 3.093257 5.566217 3.705648 18 C 3.890891 3.264407 3.583449 4.392693 2.499387 19 C 3.249907 3.296337 4.434737 3.578425 1.517531 20 H 3.406365 2.752240 4.329994 2.798174 2.175095 21 H 4.111335 4.353457 5.469456 4.422273 2.131084 22 H 4.290071 2.655730 2.804115 4.210835 3.279796 23 H 4.895690 4.304867 4.413698 5.414898 3.257980 11 12 13 14 15 11 C 0.000000 12 H 2.155999 0.000000 13 H 1.097205 2.510096 0.000000 14 C 1.393740 3.369629 2.170935 0.000000 15 H 2.167668 4.287648 2.512358 1.097632 0.000000 16 C 2.374380 3.730671 3.382392 1.399254 2.192277 17 H 3.358293 4.778458 4.280054 2.160782 2.529429 18 C 2.889179 3.495809 3.974814 2.493622 3.461487 19 C 2.505451 2.240244 3.469842 2.890253 3.975444 20 H 3.427672 2.513096 4.336736 3.876521 4.973667 21 H 2.900234 2.625682 3.694194 3.390729 4.387630 22 H 3.848227 4.171673 4.945061 3.395654 4.308356 23 H 3.424986 4.232316 4.427212 2.903826 3.700769 16 17 18 19 20 16 C 0.000000 17 H 1.097109 0.000000 18 C 1.495829 2.229070 0.000000 19 C 2.502379 3.491577 1.509329 0.000000 20 H 3.311969 4.181225 2.192506 1.121493 0.000000 21 H 3.229982 4.218481 2.175872 1.127736 1.799920 22 H 2.137807 2.463510 1.121601 2.194676 2.355303 23 H 2.099967 2.630054 1.127130 2.173403 2.924621 21 22 23 21 H 0.000000 22 H 2.957256 0.000000 23 H 2.291346 1.808808 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 1.414338 1.162326 0.235034 2 6 0 1.493062 -1.102228 0.214561 3 6 0 0.267252 0.690434 1.055979 4 1 0 -0.282628 1.359674 1.705420 5 6 0 0.318198 -0.725642 1.056772 6 1 0 -0.156160 -1.492727 1.670274 7 8 0 2.045027 0.054794 -0.364526 8 8 0 1.909215 2.256135 0.013745 9 8 0 2.057398 -2.156907 -0.027651 10 6 0 -1.333174 -1.332910 -0.028341 11 6 0 -2.382261 -0.700727 0.655015 12 1 0 -1.161658 -2.406831 0.157350 13 1 0 -3.056554 -1.247464 1.326033 14 6 0 -2.415431 0.691023 0.588342 15 1 0 -3.112355 1.261839 1.215448 16 6 0 -1.393149 1.304422 -0.144183 17 1 0 -1.181967 2.369416 0.013415 18 6 0 -0.968853 0.695269 -1.442801 19 6 0 -0.960003 -0.813549 -1.404534 20 1 0 0.028911 -1.237065 -1.721437 21 1 0 -1.726245 -1.228741 -2.120269 22 1 0 0.029825 1.118227 -1.728701 23 1 0 -1.714170 1.061001 -2.205142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2545512 0.8554733 0.6580325 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3325501335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.014286 0.005314 -0.012108 Ang= -2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.331148323618E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9993 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 0.003284994 -0.000129479 0.003181055 2 6 0.001512591 -0.000519676 -0.002692610 3 6 -0.006285793 -0.006908262 -0.007542407 4 1 0.018438442 0.009458131 0.000404180 5 6 -0.013578571 -0.011189545 0.004252224 6 1 0.021718363 0.012957353 0.005785813 7 8 0.004516010 0.003837935 -0.000116039 8 8 -0.002438758 -0.001290796 -0.000521675 9 8 -0.002177104 -0.001055778 0.000446907 10 6 -0.024785806 0.000958668 -0.008571964 11 6 0.000036642 0.000437289 0.010759634 12 1 -0.006299705 -0.002020158 -0.002644353 13 1 0.000369654 0.000857626 -0.001479670 14 6 0.004264985 -0.000649429 -0.010108823 15 1 0.000045657 0.000803517 0.001832485 16 6 -0.007015991 0.002490243 0.002576465 17 1 -0.005659077 -0.002305057 0.005927327 18 6 0.003373860 -0.003739146 0.012343765 19 6 0.015206719 -0.006953912 -0.013202685 20 1 0.000525421 0.000673544 0.001942926 21 1 0.000247065 0.001343234 0.001938837 22 1 -0.002885172 0.001237932 -0.002655810 23 1 -0.002414425 0.001705767 -0.001855581 ------------------------------------------------------------------- Cartesian Forces: Max 0.024785806 RMS 0.007063867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014688437 RMS 0.002473932 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11594 -0.01760 -0.00497 0.00031 0.00196 Eigenvalues --- 0.00465 0.00975 0.01000 0.01054 0.01304 Eigenvalues --- 0.01862 0.02297 0.02608 0.02890 0.03077 Eigenvalues --- 0.03421 0.03537 0.03920 0.03995 0.04525 Eigenvalues --- 0.04806 0.05418 0.05774 0.05837 0.05957 Eigenvalues --- 0.06165 0.06675 0.06730 0.07342 0.08865 Eigenvalues --- 0.09290 0.10763 0.11428 0.11886 0.16440 Eigenvalues --- 0.16475 0.18869 0.19228 0.20458 0.21946 Eigenvalues --- 0.23518 0.24672 0.26128 0.28068 0.31214 Eigenvalues --- 0.32695 0.34578 0.35662 0.37438 0.38483 Eigenvalues --- 0.41694 0.42856 0.43367 0.43537 0.43761 Eigenvalues --- 0.52321 0.58920 0.64261 0.79203 1.02953 Eigenvalues --- 1.04008 1.05609 1.28546 Eigenvectors required to have negative eigenvalues: A10 A15 R8 A11 D16 1 -0.31057 -0.27292 0.26919 -0.25756 -0.23607 R12 D15 A16 R9 D25 1 -0.23561 -0.23190 -0.19663 -0.18684 0.16142 RFO step: Lambda0=3.629243551D-05 Lambda=-2.19848654D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.02988850 RMS(Int)= 0.00104172 Iteration 2 RMS(Cart)= 0.00132424 RMS(Int)= 0.00043607 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00043607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81083 -0.00063 0.00000 0.00229 0.00238 2.81321 R2 2.66168 0.00079 0.00000 0.00037 0.00034 2.66201 R3 2.30693 -0.00059 0.00000 -0.00016 -0.00016 2.30677 R4 2.82287 -0.00049 0.00000 -0.00549 -0.00554 2.81733 R5 2.65821 0.00046 0.00000 0.00388 0.00381 2.66202 R6 2.30631 -0.00039 0.00000 -0.00019 -0.00019 2.30612 R7 2.04582 0.00258 0.00000 0.01077 0.01032 2.05614 R8 2.67773 -0.00217 0.00000 -0.01060 -0.01116 2.66657 R9 4.07819 0.00562 0.00000 0.09095 0.09078 4.16898 R10 4.09302 0.00604 0.00000 0.08981 0.08976 4.18278 R11 2.06129 0.00097 0.00000 -0.00332 -0.00366 2.05763 R12 3.91689 0.00574 0.00000 0.12832 0.12771 4.04460 R13 3.84296 0.00763 0.00000 0.17648 0.17726 4.02022 R14 2.65048 0.00317 0.00000 -0.00507 -0.00452 2.64597 R15 2.08488 -0.00068 0.00000 -0.00664 -0.00658 2.07830 R16 2.86772 -0.01469 0.00000 -0.05376 -0.05366 2.81406 R17 2.07342 0.00043 0.00000 0.00148 0.00148 2.07489 R18 2.63379 -0.00321 0.00000 0.00527 0.00583 2.63962 R19 2.07422 0.00048 0.00000 0.00122 0.00122 2.07544 R20 2.64421 0.00319 0.00000 -0.00429 -0.00434 2.63987 R21 2.07323 0.00276 0.00000 0.00557 0.00570 2.07893 R22 2.82671 0.00004 0.00000 0.01881 0.01875 2.84546 R23 2.85222 0.00790 0.00000 0.01591 0.01597 2.86819 R24 2.11952 0.00087 0.00000 0.00023 0.00023 2.11975 R25 2.12997 -0.00016 0.00000 -0.00137 -0.00137 2.12860 R26 2.11931 -0.00032 0.00000 0.00115 0.00115 2.12047 R27 2.13111 -0.00176 0.00000 -0.00009 -0.00009 2.13102 A1 1.90794 -0.00086 0.00000 -0.00175 -0.00173 1.90621 A2 2.34190 0.00136 0.00000 0.00220 0.00219 2.34409 A3 2.03293 -0.00051 0.00000 -0.00036 -0.00038 2.03255 A4 1.91066 -0.00126 0.00000 -0.00419 -0.00439 1.90627 A5 2.33703 0.00153 0.00000 0.00684 0.00693 2.34396 A6 2.03495 -0.00029 0.00000 -0.00251 -0.00241 2.03253 A7 2.12549 -0.00361 0.00000 0.00587 0.00489 2.13038 A8 1.86464 0.00052 0.00000 0.00085 0.00043 1.86507 A9 2.25972 0.00254 0.00000 -0.02561 -0.02691 2.23281 A10 1.29886 -0.00395 0.00000 -0.06964 -0.07070 1.22816 A11 1.60126 -0.00316 0.00000 -0.06959 -0.07029 1.53098 A12 1.85448 0.00118 0.00000 0.00668 0.00701 1.86149 A13 2.07356 -0.00091 0.00000 0.02273 0.02307 2.09663 A14 2.32879 -0.00101 0.00000 -0.03196 -0.03261 2.29618 A15 1.29927 -0.00233 0.00000 -0.00379 -0.00487 1.29440 A16 1.68373 -0.00271 0.00000 -0.04001 -0.04000 1.64373 A17 1.87112 0.00071 0.00000 0.00316 0.00289 1.87401 A18 1.63105 -0.00302 0.00000 -0.06872 -0.06885 1.56220 A19 2.25226 0.00123 0.00000 -0.01213 -0.01297 2.23928 A20 2.06351 0.00123 0.00000 0.01647 0.01614 2.07965 A21 2.06180 -0.00038 0.00000 0.01657 0.01496 2.07675 A22 2.03481 -0.00011 0.00000 0.00011 -0.00024 2.03457 A23 2.13298 -0.00257 0.00000 -0.00821 -0.00851 2.12448 A24 2.03150 0.00213 0.00000 0.00875 0.00918 2.04069 A25 2.10856 0.00043 0.00000 -0.00223 -0.00244 2.10613 A26 2.10259 0.00210 0.00000 0.00342 0.00344 2.10603 A27 2.03242 0.00020 0.00000 0.00235 0.00221 2.03464 A28 2.13530 -0.00224 0.00000 -0.00610 -0.00598 2.12932 A29 1.50925 -0.00184 0.00000 -0.00738 -0.00738 1.50188 A30 2.22500 0.00222 0.00000 0.01652 0.01693 2.24193 A31 2.08400 0.00112 0.00000 0.00138 0.00160 2.08560 A32 2.07511 -0.00180 0.00000 -0.00245 -0.00305 2.07206 A33 2.05491 0.00078 0.00000 -0.00386 -0.00362 2.05129 A34 1.96790 -0.00211 0.00000 -0.00714 -0.00706 1.96084 A35 1.89684 0.00294 0.00000 0.01332 0.01333 1.91017 A36 1.84157 0.00307 0.00000 0.01747 0.01732 1.85889 A37 1.95867 -0.00179 0.00000 -0.00962 -0.00958 1.94909 A38 1.92346 -0.00103 0.00000 -0.00635 -0.00639 1.91707 A39 1.86922 -0.00072 0.00000 -0.00592 -0.00613 1.86309 A40 1.94301 0.00312 0.00000 0.01701 0.01727 1.96027 A41 1.92181 -0.00033 0.00000 0.00558 0.00550 1.92731 A42 1.85717 -0.00005 0.00000 0.00046 0.00054 1.85771 A43 1.95575 -0.00238 0.00000 -0.01755 -0.01765 1.93810 A44 1.92620 -0.00137 0.00000 -0.00907 -0.00928 1.91692 A45 1.85538 0.00101 0.00000 0.00377 0.00367 1.85905 D1 3.00428 -0.00253 0.00000 -0.10441 -0.10511 2.89917 D2 0.11312 -0.00105 0.00000 -0.03089 -0.03084 0.08228 D3 -0.10435 -0.00234 0.00000 -0.10804 -0.10852 -0.21287 D4 -2.99550 -0.00086 0.00000 -0.03452 -0.03425 -3.02976 D5 -0.16894 0.00153 0.00000 0.02931 0.02923 -0.13971 D6 2.94624 0.00142 0.00000 0.03228 0.03202 2.97826 D7 -0.09034 0.00087 0.00000 -0.00207 -0.00218 -0.09252 D8 -3.01956 0.00390 0.00000 0.01297 0.01285 -3.00670 D9 3.01328 0.00003 0.00000 0.00268 0.00267 3.01596 D10 0.08407 0.00307 0.00000 0.01772 0.01771 0.10177 D11 0.16057 -0.00150 0.00000 -0.01708 -0.01705 0.14353 D12 -2.95043 -0.00088 0.00000 -0.02114 -0.02117 -2.97159 D13 1.66056 -0.00043 0.00000 0.02402 0.02469 1.68525 D14 1.24134 0.00002 0.00000 0.03315 0.03279 1.27413 D15 -1.79338 -0.00293 0.00000 -0.06190 -0.06043 -1.85381 D16 -2.21259 -0.00248 0.00000 -0.05277 -0.05234 -2.26493 D17 -0.01349 0.00010 0.00000 0.01942 0.01951 0.00602 D18 2.87094 -0.00349 0.00000 0.01233 0.01302 2.88397 D19 -2.87866 0.00297 0.00000 0.09395 0.09297 -2.78570 D20 0.00577 -0.00062 0.00000 0.08685 0.08648 0.09225 D21 1.99717 -0.00297 0.00000 -0.00331 -0.00443 1.99274 D22 -0.17143 0.00007 0.00000 -0.00089 -0.00132 -0.17275 D23 -1.72930 0.00129 0.00000 0.02036 0.02065 -1.70865 D24 -1.34115 0.00013 0.00000 0.02397 0.02348 -1.31768 D25 1.69468 0.00500 0.00000 0.03125 0.03110 1.72578 D26 2.08283 0.00384 0.00000 0.03486 0.03393 2.11675 D27 -1.88641 0.00282 0.00000 -0.01853 -0.01966 -1.90607 D28 0.40141 -0.00019 0.00000 -0.08063 -0.07960 0.32181 D29 -1.30392 -0.00058 0.00000 -0.02392 -0.02311 -1.32703 D30 1.68618 -0.00057 0.00000 -0.03656 -0.03577 1.65042 D31 -0.04850 -0.00075 0.00000 -0.02481 -0.02545 -0.07395 D32 2.94161 -0.00074 0.00000 -0.03746 -0.03811 2.90350 D33 2.56362 0.00069 0.00000 0.04074 0.04096 2.60457 D34 -0.72947 0.00070 0.00000 0.02810 0.02830 -0.70117 D35 -1.39307 0.00276 0.00000 0.06225 0.06199 -1.33108 D36 0.78698 0.00168 0.00000 0.05588 0.05570 0.84267 D37 2.79068 0.00267 0.00000 0.06331 0.06305 2.85373 D38 0.72644 -0.00151 0.00000 -0.04759 -0.04768 0.67876 D39 2.90649 -0.00259 0.00000 -0.05396 -0.05397 2.85251 D40 -1.37300 -0.00159 0.00000 -0.04653 -0.04662 -1.41962 D41 -2.93601 0.00031 0.00000 0.02171 0.02183 -2.91418 D42 -0.75596 -0.00077 0.00000 0.01534 0.01554 -0.74042 D43 1.24774 0.00023 0.00000 0.02277 0.02289 1.27063 D44 -2.98207 -0.00067 0.00000 0.00218 0.00244 -2.97963 D45 -0.00819 -0.00053 0.00000 -0.00056 -0.00025 -0.00844 D46 0.01030 -0.00094 0.00000 -0.01085 -0.01066 -0.00035 D47 2.98418 -0.00080 0.00000 -0.01359 -0.01335 2.97083 D48 -1.57048 -0.00203 0.00000 -0.03574 -0.03579 -1.60627 D49 -2.81679 -0.00086 0.00000 -0.03621 -0.03608 -2.85288 D50 0.72429 -0.00132 0.00000 -0.02175 -0.02153 0.70275 D51 1.39998 -0.00143 0.00000 -0.03753 -0.03752 1.36246 D52 0.15366 -0.00026 0.00000 -0.03799 -0.03782 0.11585 D53 -2.58844 -0.00072 0.00000 -0.02353 -0.02327 -2.61171 D54 1.24459 -0.00182 0.00000 0.00037 0.00027 1.24487 D55 -0.93848 -0.00023 0.00000 0.00790 0.00773 -0.93075 D56 -2.93827 -0.00228 0.00000 -0.00012 -0.00039 -2.93866 D57 -0.66750 0.00089 0.00000 -0.00007 0.00013 -0.66737 D58 -2.85057 0.00249 0.00000 0.00745 0.00759 -2.84298 D59 1.43282 0.00043 0.00000 -0.00057 -0.00053 1.43229 D60 2.86696 0.00035 0.00000 0.01295 0.01320 2.88016 D61 0.68388 0.00195 0.00000 0.02048 0.02066 0.70454 D62 -1.31591 -0.00011 0.00000 0.01246 0.01254 -1.30337 D63 -0.04055 0.00025 0.00000 0.03146 0.03120 -0.00935 D64 -2.20146 0.00012 0.00000 0.02443 0.02432 -2.17713 D65 2.01767 0.00127 0.00000 0.03690 0.03670 2.05437 D66 2.10847 0.00117 0.00000 0.03628 0.03618 2.14465 D67 -0.05244 0.00104 0.00000 0.02925 0.02930 -0.02313 D68 -2.11650 0.00220 0.00000 0.04172 0.04168 -2.07481 D69 -2.09320 -0.00159 0.00000 0.01827 0.01819 -2.07501 D70 2.02908 -0.00172 0.00000 0.01124 0.01131 2.04039 D71 -0.03498 -0.00056 0.00000 0.02371 0.02369 -0.01129 Item Value Threshold Converged? Maximum Force 0.014688 0.000450 NO RMS Force 0.002474 0.000300 NO Maximum Displacement 0.120616 0.001800 NO RMS Displacement 0.030288 0.001200 NO Predicted change in Energy=-8.638592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191014 1.339756 1.147925 2 6 0 0.185224 1.391399 -1.121675 3 6 0 1.034440 0.201623 0.690246 4 1 0 1.752762 -0.285431 1.346502 5 6 0 1.027865 0.228750 -0.720564 6 1 0 1.659097 -0.268156 -1.455570 7 8 0 -0.393761 1.963170 0.028208 8 8 0 -0.060310 1.830899 2.236821 9 8 0 -0.065709 1.935693 -2.184701 10 6 0 -0.120672 -1.449280 -1.320303 11 6 0 0.609873 -2.454361 -0.674833 12 1 0 0.038661 -1.277085 -2.394776 13 1 0 1.287001 -3.120325 -1.225798 14 6 0 0.598416 -2.446776 0.721928 15 1 0 1.266336 -3.107105 1.291190 16 6 0 -0.134454 -1.427926 1.335395 17 1 0 0.035444 -1.203372 2.398871 18 6 0 -1.462944 -1.035880 0.744883 19 6 0 -1.448915 -1.057615 -0.772675 20 1 0 -1.769301 -0.067694 -1.192821 21 1 0 -2.187802 -1.820797 -1.151199 22 1 0 -1.766370 -0.031659 1.142044 23 1 0 -2.216513 -1.778787 1.130904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.270195 0.000000 3 C 1.488685 2.328045 0.000000 4 H 2.262680 3.370583 1.088063 0.000000 5 C 2.329358 1.490868 1.411087 2.250027 0.000000 6 H 3.393940 2.244528 2.283728 2.803690 1.088853 7 O 1.408678 1.408680 2.362435 3.376635 2.364296 8 O 1.220688 3.396019 2.498981 2.925534 3.535128 9 O 3.395208 1.220347 3.533079 4.550782 2.500651 10 C 3.737381 2.863997 2.846414 3.460657 2.120049 11 C 4.230037 3.894851 3.016281 3.177460 2.715860 12 H 4.407017 2.960248 3.563077 4.233046 2.459481 13 H 5.169920 4.645471 3.843222 3.856201 3.396868 14 C 3.832137 4.277988 2.684239 2.528641 3.069796 15 H 4.577272 5.217975 3.370845 2.863829 3.902813 16 C 2.793052 3.753396 2.106647 2.206129 2.884879 17 H 2.838410 4.376016 2.427221 2.213432 3.573059 18 C 2.922613 3.477381 2.787709 3.356469 3.154513 19 C 3.482163 2.964773 3.145293 3.916365 2.791396 20 H 3.361970 2.440119 3.388132 4.347471 2.852200 21 H 4.575351 3.993786 4.226577 4.911610 3.837526 22 H 2.390014 3.310323 2.846590 3.534190 3.368215 23 H 3.939770 4.570835 3.832088 4.246380 4.240770 6 7 8 9 10 6 H 0.000000 7 O 3.375595 0.000000 8 O 4.582154 2.237556 0.000000 9 O 2.891978 2.237261 4.422766 0.000000 10 C 2.140311 3.679385 4.839044 3.494030 0.000000 11 C 2.547531 4.584336 5.224014 4.691342 1.400184 12 H 2.127407 4.069041 5.578624 3.221330 1.099787 13 H 2.885502 5.499038 6.190282 5.320962 2.186976 14 C 3.257749 4.573105 4.585556 5.300527 2.383861 15 H 3.969708 5.482585 5.199816 6.267852 3.389995 16 C 3.514452 3.643557 3.382011 4.869264 2.655820 17 H 4.285743 3.978851 3.040103 5.556356 3.730563 18 C 3.895963 3.263599 3.523021 4.400565 2.497516 19 C 3.278617 3.298470 4.396453 3.587056 1.489137 20 H 3.444290 2.739969 4.276417 2.810624 2.154764 21 H 4.159564 4.350631 5.416621 4.436510 2.107047 22 H 4.305502 2.665338 2.752871 4.222553 3.283462 23 H 4.898184 4.305880 4.347653 5.423703 3.241842 11 12 13 14 15 11 C 0.000000 12 H 2.161126 0.000000 13 H 1.097986 2.514437 0.000000 14 C 1.396828 3.375699 2.172891 0.000000 15 H 2.173076 4.294473 2.517107 1.098276 0.000000 16 C 2.376680 3.737231 3.382966 1.396960 2.187192 17 H 3.367877 4.794215 4.287112 2.162205 2.523143 18 C 2.885178 3.488618 3.973750 2.498071 3.469495 19 C 2.489796 2.211846 3.456202 2.890531 3.979012 20 H 3.409540 2.485166 4.319795 3.864243 4.962199 21 H 2.907803 2.607536 3.710606 3.415182 4.421643 22 H 3.849293 4.161528 4.946677 3.406097 4.321796 23 H 3.421336 4.215203 4.430393 2.921865 3.730999 16 17 18 19 20 16 C 0.000000 17 H 1.100123 0.000000 18 C 1.505752 2.238056 0.000000 19 C 2.511752 3.504750 1.517778 0.000000 20 H 3.303760 4.176975 2.187678 1.122102 0.000000 21 H 3.248652 4.234033 2.176383 1.127689 1.802844 22 H 2.156408 2.489792 1.121723 2.195338 2.335144 23 H 2.121294 2.647669 1.126406 2.175525 2.920195 21 22 23 21 H 0.000000 22 H 2.938976 0.000000 23 H 2.282671 1.804220 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 1.403719 1.157565 0.228321 2 6 0 1.482317 -1.111269 0.227636 3 6 0 0.267556 0.688177 1.067958 4 1 0 -0.230273 1.340112 1.782820 5 6 0 0.311451 -0.722222 1.064537 6 1 0 -0.179351 -1.461747 1.695265 7 8 0 2.042835 0.044103 -0.351426 8 8 0 1.882957 2.251686 -0.023291 9 8 0 2.040240 -2.168280 -0.018726 10 6 0 -1.354491 -1.344264 -0.089720 11 6 0 -2.370230 -0.709240 0.635218 12 1 0 -1.170229 -2.416278 0.072647 13 1 0 -3.032453 -1.266651 1.310738 14 6 0 -2.379174 0.687484 0.620784 15 1 0 -3.049019 1.250268 1.284706 16 6 0 -1.364598 1.311466 -0.109134 17 1 0 -1.153399 2.377889 0.059411 18 6 0 -0.959980 0.722857 -1.434696 19 6 0 -0.963762 -0.794819 -1.417489 20 1 0 0.032416 -1.203852 -1.732822 21 1 0 -1.719280 -1.183936 -2.158747 22 1 0 0.040725 1.131277 -1.734771 23 1 0 -1.704236 1.098440 -2.192198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2469588 0.8644129 0.6634943 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6975252557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003108 -0.000504 0.001601 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.395806701268E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003144581 0.001845646 0.002489916 2 6 0.001270505 -0.001150050 -0.001757648 3 6 -0.002873419 -0.007389942 -0.002188043 4 1 0.012461117 0.009232417 -0.000165922 5 6 -0.010872372 -0.007598114 -0.000828492 6 1 0.017358325 0.010728218 0.003667353 7 8 0.004026690 0.002909232 0.000352382 8 8 -0.001925926 -0.001195597 -0.000640191 9 8 -0.001918180 -0.000997732 0.000335826 10 6 -0.006682501 -0.003325228 -0.007696534 11 6 0.001387743 -0.000317072 0.009274135 12 1 -0.003631158 -0.001754005 -0.004229036 13 1 0.000120903 0.000578955 -0.000886121 14 6 0.003067573 -0.001870203 -0.011766702 15 1 0.000004297 0.000697530 0.000873380 16 6 -0.013739249 0.005124201 0.002629615 17 1 -0.005903372 -0.002479658 0.003768180 18 6 0.008580402 -0.005061215 0.009164261 19 6 -0.000761148 -0.001584818 -0.001821245 20 1 -0.000245296 0.000838998 0.001020535 21 1 -0.000998002 0.001171700 0.001521055 22 1 -0.001319770 0.000533502 -0.001908674 23 1 -0.000551742 0.001063236 -0.001208029 ------------------------------------------------------------------- Cartesian Forces: Max 0.017358325 RMS 0.005175247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007151363 RMS 0.001777598 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11520 -0.01039 -0.00263 0.00177 0.00296 Eigenvalues --- 0.00692 0.00975 0.01036 0.01167 0.01304 Eigenvalues --- 0.01850 0.02306 0.02608 0.02885 0.03075 Eigenvalues --- 0.03416 0.03551 0.03911 0.04015 0.04518 Eigenvalues --- 0.04806 0.05397 0.05732 0.05808 0.05947 Eigenvalues --- 0.06107 0.06634 0.06660 0.07321 0.08733 Eigenvalues --- 0.09091 0.10736 0.11351 0.11792 0.16406 Eigenvalues --- 0.16475 0.18867 0.19202 0.20506 0.21875 Eigenvalues --- 0.23647 0.24725 0.26117 0.28843 0.31194 Eigenvalues --- 0.32875 0.34566 0.35996 0.37380 0.38536 Eigenvalues --- 0.41659 0.42856 0.43392 0.43635 0.43759 Eigenvalues --- 0.52276 0.58948 0.64212 0.79170 1.02945 Eigenvalues --- 1.03843 1.05542 1.28557 Eigenvectors required to have negative eigenvalues: A10 A15 R8 A11 D16 1 -0.31205 -0.27547 0.27095 -0.25717 -0.23741 R12 D15 A16 R9 D25 1 -0.23647 -0.22885 -0.19699 -0.18703 0.15654 RFO step: Lambda0=1.196843109D-05 Lambda=-1.51770966D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.03805615 RMS(Int)= 0.00190347 Iteration 2 RMS(Cart)= 0.00261382 RMS(Int)= 0.00096589 Iteration 3 RMS(Cart)= 0.00001412 RMS(Int)= 0.00096586 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00096586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81321 0.00002 0.00000 0.00054 0.00026 2.81347 R2 2.66201 0.00033 0.00000 0.00163 0.00136 2.66337 R3 2.30677 -0.00066 0.00000 -0.00073 -0.00073 2.30604 R4 2.81733 -0.00107 0.00000 -0.00496 -0.00459 2.81274 R5 2.66202 0.00060 0.00000 -0.00226 -0.00225 2.65977 R6 2.30612 -0.00034 0.00000 -0.00004 -0.00004 2.30608 R7 2.05614 -0.00011 0.00000 0.01008 0.00983 2.06597 R8 2.66657 0.00154 0.00000 -0.00446 -0.00482 2.66175 R9 4.16898 0.00544 0.00000 0.08551 0.08533 4.25431 R10 4.18278 0.00580 0.00000 0.12501 0.12551 4.30829 R11 2.05763 0.00117 0.00000 0.00543 0.00504 2.06267 R12 4.04460 0.00520 0.00000 0.12017 0.11931 4.16391 R13 4.02022 0.00555 0.00000 0.14227 0.14250 4.16271 R14 2.64597 0.00193 0.00000 0.00307 0.00330 2.64926 R15 2.07830 0.00195 0.00000 0.00235 0.00274 2.08104 R16 2.81406 0.00256 0.00000 0.02350 0.02337 2.83743 R17 2.07489 0.00017 0.00000 0.00137 0.00137 2.07626 R18 2.63962 -0.00438 0.00000 -0.00630 -0.00552 2.63411 R19 2.07544 0.00004 0.00000 0.00134 0.00134 2.07678 R20 2.63987 0.00585 0.00000 0.00345 0.00394 2.64381 R21 2.07893 0.00088 0.00000 0.00116 0.00143 2.08036 R22 2.84546 -0.00715 0.00000 -0.00879 -0.00887 2.83659 R23 2.86819 0.00322 0.00000 0.00854 0.00827 2.87646 R24 2.11975 0.00016 0.00000 0.00053 0.00053 2.12028 R25 2.12860 -0.00075 0.00000 -0.00125 -0.00125 2.12735 R26 2.12047 0.00043 0.00000 0.00065 0.00065 2.12111 R27 2.13102 -0.00065 0.00000 -0.00304 -0.00304 2.12798 A1 1.90621 -0.00083 0.00000 -0.00243 -0.00308 1.90313 A2 2.34409 0.00110 0.00000 0.00588 0.00614 2.35023 A3 2.03255 -0.00026 0.00000 -0.00301 -0.00276 2.02979 A4 1.90627 -0.00066 0.00000 -0.00186 -0.00151 1.90477 A5 2.34396 0.00104 0.00000 0.00411 0.00392 2.34788 A6 2.03253 -0.00040 0.00000 -0.00253 -0.00278 2.02975 A7 2.13038 -0.00255 0.00000 -0.03727 -0.03615 2.09422 A8 1.86507 0.00003 0.00000 -0.00047 0.00066 1.86572 A9 2.23281 0.00196 0.00000 0.04338 0.04132 2.27413 A10 1.22816 -0.00215 0.00000 -0.01022 -0.01137 1.21680 A11 1.53098 -0.00180 0.00000 -0.01324 -0.01346 1.51752 A12 1.86149 0.00049 0.00000 0.00588 0.00438 1.86587 A13 2.09663 -0.00093 0.00000 0.01852 0.01492 2.11155 A14 2.29618 -0.00012 0.00000 -0.05572 -0.05931 2.23687 A15 1.29440 -0.00187 0.00000 -0.08491 -0.08791 1.20649 A16 1.64373 -0.00151 0.00000 -0.09609 -0.09738 1.54634 A17 1.87401 0.00120 0.00000 0.00582 0.00527 1.87928 A18 1.56220 -0.00098 0.00000 -0.04215 -0.04252 1.51968 A19 2.23928 0.00043 0.00000 0.01512 0.01456 2.25384 A20 2.07965 0.00066 0.00000 -0.00580 -0.00598 2.07367 A21 2.07675 -0.00164 0.00000 0.00177 0.00188 2.07864 A22 2.03457 0.00144 0.00000 0.00921 0.00925 2.04382 A23 2.12448 -0.00133 0.00000 -0.00727 -0.00704 2.11744 A24 2.04069 0.00054 0.00000 0.00314 0.00271 2.04340 A25 2.10613 0.00080 0.00000 0.00343 0.00359 2.10972 A26 2.10603 0.00028 0.00000 0.00579 0.00587 2.11191 A27 2.03464 0.00173 0.00000 0.00936 0.00919 2.04383 A28 2.12932 -0.00194 0.00000 -0.01444 -0.01438 2.11494 A29 1.50188 -0.00179 0.00000 -0.03764 -0.03724 1.46464 A30 2.24193 0.00235 0.00000 0.01775 0.01746 2.25939 A31 2.08560 0.00151 0.00000 0.01616 0.01626 2.10186 A32 2.07206 -0.00107 0.00000 0.00784 0.00765 2.07971 A33 2.05129 -0.00046 0.00000 -0.02230 -0.02213 2.02916 A34 1.96084 0.00125 0.00000 0.00460 0.00464 1.96548 A35 1.91017 0.00057 0.00000 0.01346 0.01338 1.92355 A36 1.85889 0.00107 0.00000 0.01085 0.01097 1.86986 A37 1.94909 -0.00160 0.00000 -0.01422 -0.01449 1.93459 A38 1.91707 -0.00135 0.00000 -0.01103 -0.01089 1.90617 A39 1.86309 0.00013 0.00000 -0.00291 -0.00316 1.85993 A40 1.96027 -0.00008 0.00000 0.00002 -0.00003 1.96025 A41 1.92731 0.00086 0.00000 0.00722 0.00735 1.93466 A42 1.85771 0.00108 0.00000 0.01359 0.01348 1.87119 A43 1.93810 -0.00104 0.00000 -0.01101 -0.01137 1.92673 A44 1.91692 -0.00077 0.00000 -0.00711 -0.00675 1.91017 A45 1.85905 0.00003 0.00000 -0.00191 -0.00207 1.85699 D1 2.89917 -0.00129 0.00000 0.01534 0.01567 2.91484 D2 0.08228 -0.00018 0.00000 -0.01080 -0.01048 0.07180 D3 -0.21287 -0.00177 0.00000 -0.00433 -0.00437 -0.21724 D4 -3.02976 -0.00066 0.00000 -0.03047 -0.03053 -3.06028 D5 -0.13971 0.00105 0.00000 0.03556 0.03523 -0.10449 D6 2.97826 0.00146 0.00000 0.05145 0.05131 3.02956 D7 -0.09252 0.00152 0.00000 0.04018 0.03996 -0.05256 D8 -3.00670 0.00368 0.00000 0.16958 0.17282 -2.83389 D9 3.01596 0.00038 0.00000 0.02870 0.02745 3.04340 D10 0.10177 0.00253 0.00000 0.15810 0.16031 0.26208 D11 0.14353 -0.00152 0.00000 -0.04656 -0.04614 0.09739 D12 -2.97159 -0.00064 0.00000 -0.03753 -0.03633 -3.00793 D13 1.68525 -0.00004 0.00000 0.00747 0.00760 1.69285 D14 1.27413 0.00067 0.00000 0.02052 0.02101 1.29514 D15 -1.85381 -0.00206 0.00000 0.02581 0.02713 -1.82668 D16 -2.26493 -0.00135 0.00000 0.03887 0.04053 -2.22439 D17 0.00602 -0.00078 0.00000 -0.01734 -0.01745 -0.01142 D18 2.88397 -0.00341 0.00000 -0.15205 -0.14834 2.73562 D19 -2.78570 0.00156 0.00000 -0.02482 -0.02675 -2.81245 D20 0.09225 -0.00107 0.00000 -0.15953 -0.15765 -0.06540 D21 1.99274 -0.00335 0.00000 -0.03477 -0.03650 1.95625 D22 -0.17275 -0.00133 0.00000 -0.01913 -0.02045 -0.19320 D23 -1.70865 -0.00011 0.00000 -0.01807 -0.01851 -1.72716 D24 -1.31768 -0.00065 0.00000 -0.02696 -0.02634 -1.34401 D25 1.72578 0.00262 0.00000 0.13510 0.13202 1.85780 D26 2.11675 0.00208 0.00000 0.12622 0.12420 2.24095 D27 -1.90607 0.00195 0.00000 -0.01267 -0.00984 -1.91591 D28 0.32181 -0.00107 0.00000 -0.04290 -0.04063 0.28117 D29 -1.32703 0.00007 0.00000 0.01178 0.01159 -1.31544 D30 1.65042 0.00027 0.00000 0.00736 0.00698 1.65740 D31 -0.07395 -0.00031 0.00000 0.00963 0.00952 -0.06443 D32 2.90350 -0.00011 0.00000 0.00521 0.00491 2.90840 D33 2.60457 0.00117 0.00000 0.02426 0.02425 2.62882 D34 -0.70117 0.00137 0.00000 0.01983 0.01964 -0.68153 D35 -1.33108 0.00191 0.00000 0.03138 0.03256 -1.29852 D36 0.84267 0.00115 0.00000 0.02245 0.02321 0.86588 D37 2.85373 0.00221 0.00000 0.03130 0.03211 2.88583 D38 0.67876 -0.00110 0.00000 -0.01960 -0.01942 0.65934 D39 2.85251 -0.00187 0.00000 -0.02853 -0.02877 2.82374 D40 -1.41962 -0.00081 0.00000 -0.01968 -0.01988 -1.43950 D41 -2.91418 0.00016 0.00000 -0.00920 -0.00886 -2.92304 D42 -0.74042 -0.00060 0.00000 -0.01813 -0.01822 -0.75864 D43 1.27063 0.00046 0.00000 -0.00928 -0.00932 1.26131 D44 -2.97963 0.00003 0.00000 0.00076 0.00082 -2.97881 D45 -0.00844 0.00023 0.00000 0.00386 0.00386 -0.00459 D46 -0.00035 0.00002 0.00000 -0.00468 -0.00483 -0.00518 D47 2.97083 0.00022 0.00000 -0.00159 -0.00179 2.96904 D48 -1.60627 -0.00136 0.00000 -0.01962 -0.01962 -1.62588 D49 -2.85288 -0.00034 0.00000 -0.02123 -0.02093 -2.87381 D50 0.70275 -0.00017 0.00000 -0.02048 -0.02048 0.68227 D51 1.36246 -0.00092 0.00000 -0.01430 -0.01443 1.34802 D52 0.11585 0.00011 0.00000 -0.01591 -0.01574 0.10010 D53 -2.61171 0.00027 0.00000 -0.01516 -0.01530 -2.62701 D54 1.24487 -0.00094 0.00000 -0.01256 -0.01294 1.23192 D55 -0.93075 -0.00018 0.00000 -0.00743 -0.00747 -0.93822 D56 -2.93866 -0.00118 0.00000 -0.01638 -0.01646 -2.95511 D57 -0.66737 0.00090 0.00000 0.02200 0.02168 -0.64569 D58 -2.84298 0.00166 0.00000 0.02712 0.02715 -2.81583 D59 1.43229 0.00066 0.00000 0.01817 0.01817 1.45046 D60 2.88016 0.00059 0.00000 0.01381 0.01336 2.89352 D61 0.70454 0.00135 0.00000 0.01894 0.01883 0.72337 D62 -1.30337 0.00035 0.00000 0.00999 0.00985 -1.29352 D63 -0.00935 0.00051 0.00000 -0.00093 -0.00072 -0.01007 D64 -2.17713 0.00023 0.00000 -0.00208 -0.00174 -2.17887 D65 2.05437 0.00130 0.00000 0.01139 0.01167 2.06604 D66 2.14465 0.00098 0.00000 0.00946 0.00933 2.15398 D67 -0.02313 0.00070 0.00000 0.00832 0.00831 -0.01482 D68 -2.07481 0.00178 0.00000 0.02179 0.02172 -2.05310 D69 -2.07501 -0.00072 0.00000 -0.01012 -0.01012 -2.08514 D70 2.04039 -0.00100 0.00000 -0.01127 -0.01114 2.02925 D71 -0.01129 0.00007 0.00000 0.00220 0.00226 -0.00903 Item Value Threshold Converged? Maximum Force 0.007151 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.160609 0.001800 NO RMS Displacement 0.038657 0.001200 NO Predicted change in Energy=-7.288351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252666 1.344557 1.152321 2 6 0 0.158659 1.340687 -1.119934 3 6 0 1.067796 0.188812 0.687124 4 1 0 1.777302 -0.288828 1.368069 5 6 0 1.017559 0.192557 -0.720513 6 1 0 1.728289 -0.248215 -1.421937 7 8 0 -0.347210 1.962802 0.036830 8 8 0 0.016428 1.845098 2.239880 9 8 0 -0.146880 1.850702 -2.185639 10 6 0 -0.125391 -1.436057 -1.332053 11 6 0 0.624711 -2.424364 -0.679366 12 1 0 0.041668 -1.266474 -2.407253 13 1 0 1.325593 -3.066471 -1.230390 14 6 0 0.601592 -2.421551 0.714348 15 1 0 1.279670 -3.064268 1.293046 16 6 0 -0.163396 -1.429451 1.337131 17 1 0 -0.029337 -1.212061 2.407975 18 6 0 -1.486557 -1.044677 0.741847 19 6 0 -1.468955 -1.055561 -0.780169 20 1 0 -1.798853 -0.060891 -1.182262 21 1 0 -2.211212 -1.813303 -1.158235 22 1 0 -1.809707 -0.042861 1.130221 23 1 0 -2.245055 -1.791145 1.108959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.274202 0.000000 3 C 1.488822 2.327832 0.000000 4 H 2.244774 3.386071 1.093264 0.000000 5 C 2.328019 1.488438 1.408538 2.274008 0.000000 6 H 3.367669 2.253787 2.252861 2.790732 1.091519 7 O 1.409396 1.407491 2.360542 3.369804 2.360070 8 O 1.220302 3.400443 2.501941 2.900754 3.535122 9 O 3.399676 1.220327 3.534131 4.572625 2.500392 10 C 3.747914 2.799283 2.853238 3.496717 2.081514 11 C 4.206930 3.819282 2.981998 3.175054 2.646564 12 H 4.419567 2.910011 3.570149 4.268638 2.434384 13 H 5.126954 4.560370 3.786844 3.830317 3.313023 14 C 3.807511 4.208945 2.651808 2.521538 3.010883 15 H 4.529048 5.146140 3.315805 2.820697 3.837972 16 C 2.811118 3.716793 2.134741 2.251285 2.873929 17 H 2.862253 4.358670 2.475373 2.279848 3.585580 18 C 2.983592 3.444259 2.837112 3.408260 3.152752 19 C 3.529740 2.916602 3.183790 3.967492 2.782825 20 H 3.410908 2.408352 3.431418 4.398299 2.865245 21 H 4.624008 3.945302 4.262125 4.961298 3.826231 22 H 2.485719 3.294217 2.920621 3.603290 3.387340 23 H 4.009129 4.533670 3.882416 4.301563 4.233992 6 7 8 9 10 6 H 0.000000 7 O 3.365159 0.000000 8 O 4.552070 2.235960 0.000000 9 O 2.916325 2.234293 4.428535 0.000000 10 C 2.203446 3.670870 4.852299 3.395859 0.000000 11 C 2.550474 4.550252 5.207717 4.597869 1.401929 12 H 2.202813 4.068536 5.592707 3.130726 1.101237 13 H 2.853317 5.449560 6.154690 5.221041 2.184935 14 C 3.249085 4.536718 4.568803 5.217498 2.384840 15 H 3.937327 5.431044 5.156952 6.188152 3.393584 16 C 3.547710 3.637575 3.401466 4.813480 2.669463 17 H 4.322786 3.975314 3.062119 5.522284 3.747961 18 C 3.956203 3.292429 3.585229 4.329911 2.511376 19 C 3.359471 3.322094 4.443071 3.488495 1.501506 20 H 3.540235 2.772866 4.317303 2.718450 2.171174 21 H 4.247200 4.377402 5.467492 4.329199 2.126776 22 H 4.367276 2.712394 2.851403 4.164793 3.292523 23 H 4.957169 4.340897 4.428944 5.340390 3.252322 11 12 13 14 15 11 C 0.000000 12 H 2.160149 0.000000 13 H 1.098710 2.504688 0.000000 14 C 1.393909 3.375221 2.173041 0.000000 15 H 2.174594 4.296152 2.523855 1.098984 0.000000 16 C 2.382693 3.753535 3.389556 1.399045 2.181056 17 H 3.380700 4.816059 4.302601 2.174697 2.527298 18 C 2.894967 3.507349 3.985669 2.501380 3.469089 19 C 2.503442 2.230218 3.472170 2.895976 3.985984 20 H 3.422364 2.518244 4.335666 3.864193 4.962331 21 H 2.940268 2.633351 3.752949 3.433424 4.445217 22 H 3.856495 4.175948 4.954272 3.412547 4.324310 23 H 3.440150 4.227071 4.455170 2.942198 3.752121 16 17 18 19 20 16 C 0.000000 17 H 1.100880 0.000000 18 C 1.501056 2.219795 0.000000 19 C 2.515401 3.501607 1.522156 0.000000 20 H 3.300761 4.164875 2.183475 1.122444 0.000000 21 H 3.250808 4.223734 2.173988 1.126079 1.800435 22 H 2.162356 2.483828 1.122005 2.188895 2.312579 23 H 2.125133 2.632904 1.125746 2.170764 2.905610 21 22 23 21 H 0.000000 22 H 2.921079 0.000000 23 H 2.267555 1.801798 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 1.450142 1.131737 0.233233 2 6 0 1.408249 -1.142076 0.229208 3 6 0 0.290039 0.718484 1.069878 4 1 0 -0.173477 1.434813 1.753436 5 6 0 0.270259 -0.689904 1.075358 6 1 0 -0.179298 -1.355240 1.814709 7 8 0 2.047468 -0.016757 -0.324046 8 8 0 1.967711 2.200597 -0.047471 9 8 0 1.899336 -2.227394 -0.035584 10 6 0 -1.372717 -1.318811 -0.037209 11 6 0 -2.347135 -0.620576 0.689689 12 1 0 -1.220324 -2.389257 0.171705 13 1 0 -2.995543 -1.132674 1.413904 14 6 0 -2.321316 0.770896 0.611441 15 1 0 -2.951701 1.386589 1.268176 16 6 0 -1.322027 1.346305 -0.180804 17 1 0 -1.086398 2.417825 -0.089922 18 6 0 -0.952340 0.692869 -1.480621 19 6 0 -0.988377 -0.826869 -1.402784 20 1 0 -0.001803 -1.258249 -1.719744 21 1 0 -1.755174 -1.221244 -2.127038 22 1 0 0.054505 1.051377 -1.822134 23 1 0 -1.695578 1.042157 -2.250621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2343971 0.8749958 0.6715528 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9806475309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.012382 -0.001941 0.015909 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.446298743388E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000586703 -0.000751363 0.000142650 2 6 0.003776004 0.003467339 -0.001099026 3 6 -0.009255979 -0.007947034 0.012743440 4 1 0.010153248 0.008339465 -0.005319974 5 6 -0.004340108 -0.011691678 -0.008072535 6 1 0.011452930 0.009562256 0.001663543 7 8 0.001614378 0.002591332 0.000429314 8 8 -0.001152121 -0.000513427 0.000165456 9 8 -0.002124520 -0.001172651 -0.000509287 10 6 -0.009685014 0.006057377 -0.002156796 11 6 0.000574475 -0.003137424 0.010330518 12 1 -0.005042776 -0.001610172 -0.003009195 13 1 -0.000373051 0.000212116 -0.000356505 14 6 0.002144152 -0.003139097 -0.008783320 15 1 0.000008820 0.000355639 0.000049490 16 6 -0.009963278 0.008053691 0.001310897 17 1 -0.002997847 -0.002688292 0.002323963 18 6 0.006887661 -0.003645786 0.002650080 19 6 0.006058412 -0.003978140 -0.002064762 20 1 0.000880637 0.000046191 -0.000119551 21 1 0.000161839 0.000420073 0.000463793 22 1 0.000661993 0.000800190 -0.000779890 23 1 -0.000026560 0.000369396 -0.000002302 ------------------------------------------------------------------- Cartesian Forces: Max 0.012743440 RMS 0.004963807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007913483 RMS 0.001845148 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 --- -0.11361 -0.00650 0.00107 0.00207 0.00426 Eigenvalues --- 0.00772 0.01005 0.01057 0.01203 0.01302 Eigenvalues --- 0.01842 0.02301 0.02597 0.02876 0.03093 Eigenvalues --- 0.03407 0.03607 0.03966 0.04086 0.04499 Eigenvalues --- 0.04790 0.05502 0.05682 0.05776 0.05934 Eigenvalues --- 0.06071 0.06575 0.06609 0.07311 0.08596 Eigenvalues --- 0.09367 0.10725 0.11218 0.11696 0.16360 Eigenvalues --- 0.16470 0.18839 0.19119 0.20441 0.21717 Eigenvalues --- 0.23680 0.24735 0.26118 0.28776 0.31164 Eigenvalues --- 0.33041 0.34585 0.35991 0.37523 0.38466 Eigenvalues --- 0.41617 0.42865 0.43386 0.43657 0.43761 Eigenvalues --- 0.52185 0.58944 0.64110 0.79133 1.02929 Eigenvalues --- 1.03598 1.05470 1.28542 Eigenvectors required to have negative eigenvalues: A10 A15 R8 A11 D16 1 -0.30312 -0.29476 0.27063 -0.25051 -0.22704 D15 A16 R12 D25 D26 1 -0.22469 -0.21928 -0.21047 0.18631 0.17256 RFO step: Lambda0=8.301127957D-04 Lambda=-8.89811248D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.07282908 RMS(Int)= 0.00267314 Iteration 2 RMS(Cart)= 0.00433132 RMS(Int)= 0.00093396 Iteration 3 RMS(Cart)= 0.00001063 RMS(Int)= 0.00093395 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00093395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81347 -0.00046 0.00000 -0.00755 -0.00776 2.80571 R2 2.66337 0.00104 0.00000 0.00082 0.00062 2.66399 R3 2.30604 0.00016 0.00000 0.00141 0.00141 2.30745 R4 2.81274 0.00144 0.00000 0.00626 0.00650 2.81924 R5 2.65977 0.00171 0.00000 -0.00072 -0.00062 2.65916 R6 2.30608 0.00049 0.00000 -0.00019 -0.00019 2.30589 R7 2.06597 -0.00174 0.00000 -0.00562 -0.00542 2.06054 R8 2.66175 0.00791 0.00000 -0.01489 -0.01415 2.64760 R9 4.25431 0.00127 0.00000 0.08329 0.08126 4.33557 R10 4.30829 0.00224 0.00000 0.01817 0.01968 4.32797 R11 2.06267 -0.00037 0.00000 -0.00038 0.00025 2.06292 R12 4.16391 0.00314 0.00000 0.10126 0.10000 4.26391 R13 4.16271 0.00406 0.00000 0.17707 0.17816 4.34087 R14 2.64926 0.00446 0.00000 0.00991 0.00978 2.65904 R15 2.08104 0.00113 0.00000 -0.00090 -0.00038 2.08065 R16 2.83743 -0.00759 0.00000 -0.01099 -0.01109 2.82634 R17 2.07626 -0.00018 0.00000 0.00019 0.00019 2.07645 R18 2.63411 -0.00540 0.00000 0.00087 0.00012 2.63423 R19 2.07678 -0.00018 0.00000 0.00007 0.00007 2.07685 R20 2.64381 0.00448 0.00000 -0.00272 -0.00327 2.64054 R21 2.08036 0.00068 0.00000 -0.00181 -0.00105 2.07931 R22 2.83659 -0.00775 0.00000 -0.02494 -0.02475 2.81183 R23 2.87646 0.00071 0.00000 0.00391 0.00401 2.88047 R24 2.12028 0.00025 0.00000 0.00217 0.00217 2.12246 R25 2.12735 -0.00023 0.00000 0.00231 0.00231 2.12966 R26 2.12111 -0.00018 0.00000 0.00018 0.00018 2.12129 R27 2.12798 -0.00055 0.00000 -0.00082 -0.00082 2.12716 A1 1.90313 0.00017 0.00000 0.00039 -0.00007 1.90306 A2 2.35023 0.00019 0.00000 0.00228 0.00249 2.35272 A3 2.02979 -0.00037 0.00000 -0.00273 -0.00251 2.02728 A4 1.90477 0.00003 0.00000 -0.00167 -0.00151 1.90325 A5 2.34788 0.00016 0.00000 -0.00018 -0.00036 2.34752 A6 2.02975 -0.00016 0.00000 0.00265 0.00248 2.03223 A7 2.09422 0.00132 0.00000 0.01392 0.01345 2.10768 A8 1.86572 0.00002 0.00000 0.00726 0.00709 1.87281 A9 2.27413 -0.00211 0.00000 -0.02536 -0.02451 2.24962 A10 1.21680 -0.00361 0.00000 0.03233 0.02955 1.24634 A11 1.51752 -0.00283 0.00000 0.05860 0.05646 1.57398 A12 1.86587 -0.00147 0.00000 -0.00169 -0.00265 1.86322 A13 2.11155 -0.00101 0.00000 -0.01463 -0.01604 2.09551 A14 2.23687 0.00170 0.00000 -0.00845 -0.00799 2.22889 A15 1.20649 -0.00437 0.00000 -0.06868 -0.07201 1.13447 A16 1.54634 -0.00397 0.00000 -0.11287 -0.11413 1.43222 A17 1.87928 0.00131 0.00000 -0.00081 -0.00101 1.87827 A18 1.51968 0.00139 0.00000 -0.04813 -0.04732 1.47236 A19 2.25384 -0.00019 0.00000 0.04087 0.03818 2.29202 A20 2.07367 0.00177 0.00000 0.02476 0.02372 2.09739 A21 2.07864 -0.00229 0.00000 -0.01046 -0.00924 2.06940 A22 2.04382 0.00021 0.00000 -0.02320 -0.02337 2.02046 A23 2.11744 -0.00100 0.00000 -0.00714 -0.00682 2.11061 A24 2.04340 0.00088 0.00000 0.00953 0.00899 2.05239 A25 2.10972 0.00017 0.00000 -0.00250 -0.00237 2.10734 A26 2.11191 -0.00001 0.00000 -0.00278 -0.00244 2.10946 A27 2.04383 0.00049 0.00000 0.00326 0.00232 2.04615 A28 2.11494 -0.00041 0.00000 -0.00138 -0.00094 2.11400 A29 1.46464 0.00158 0.00000 0.04462 0.04327 1.50791 A30 2.25939 -0.00121 0.00000 -0.07977 -0.08003 2.17936 A31 2.10186 0.00004 0.00000 -0.01159 -0.01329 2.08856 A32 2.07971 -0.00178 0.00000 -0.00108 -0.00010 2.07961 A33 2.02916 0.00143 0.00000 0.03428 0.03361 2.06277 A34 1.96548 0.00117 0.00000 0.01907 0.01849 1.98396 A35 1.92355 -0.00049 0.00000 -0.00055 -0.00010 1.92345 A36 1.86986 -0.00004 0.00000 0.00214 0.00215 1.87201 A37 1.93459 -0.00045 0.00000 -0.01043 -0.01114 1.92346 A38 1.90617 -0.00066 0.00000 -0.00901 -0.00809 1.89809 A39 1.85993 0.00043 0.00000 -0.00207 -0.00224 1.85769 A40 1.96025 0.00151 0.00000 -0.00231 -0.00329 1.95695 A41 1.93466 -0.00115 0.00000 -0.00516 -0.00499 1.92967 A42 1.87119 0.00000 0.00000 0.00482 0.00528 1.87647 A43 1.92673 -0.00003 0.00000 0.00282 0.00244 1.92917 A44 1.91017 -0.00079 0.00000 -0.00067 0.00030 1.91047 A45 1.85699 0.00040 0.00000 0.00076 0.00060 1.85759 D1 2.91484 -0.00364 0.00000 -0.07301 -0.07248 2.84236 D2 0.07180 -0.00092 0.00000 -0.05553 -0.05585 0.01595 D3 -0.21724 -0.00250 0.00000 -0.06426 -0.06376 -0.28100 D4 -3.06028 0.00022 0.00000 -0.04679 -0.04713 -3.10742 D5 -0.10449 0.00060 0.00000 0.03938 0.03953 -0.06496 D6 3.02956 -0.00030 0.00000 0.03247 0.03267 3.06223 D7 -0.05256 -0.00033 0.00000 -0.02583 -0.02562 -0.07818 D8 -2.83389 0.00123 0.00000 0.03730 0.03611 -2.79778 D9 3.04340 0.00080 0.00000 -0.00252 -0.00201 3.04139 D10 0.26208 0.00236 0.00000 0.06061 0.05972 0.32180 D11 0.09739 -0.00015 0.00000 -0.00932 -0.00956 0.08783 D12 -3.00793 -0.00106 0.00000 -0.02780 -0.02830 -3.03622 D13 1.69285 -0.00042 0.00000 0.02857 0.02879 1.72163 D14 1.29514 -0.00002 0.00000 0.06084 0.06276 1.35790 D15 -1.82668 -0.00321 0.00000 0.01544 0.01665 -1.81003 D16 -2.22439 -0.00281 0.00000 0.04770 0.05063 -2.17377 D17 -0.01142 0.00075 0.00000 0.04803 0.04811 0.03669 D18 2.73562 -0.00179 0.00000 -0.02265 -0.02192 2.71370 D19 -2.81245 0.00297 0.00000 0.05768 0.05686 -2.75559 D20 -0.06540 0.00044 0.00000 -0.01299 -0.01318 -0.07858 D21 1.95625 -0.00084 0.00000 -0.06992 -0.07196 1.88428 D22 -0.19320 0.00063 0.00000 -0.07648 -0.07692 -0.27011 D23 -1.72716 0.00011 0.00000 -0.00610 -0.00603 -1.73319 D24 -1.34401 -0.00015 0.00000 0.01749 0.01630 -1.32771 D25 1.85780 0.00293 0.00000 0.07058 0.06926 1.92706 D26 2.24095 0.00266 0.00000 0.09417 0.09160 2.33255 D27 -1.91591 0.00185 0.00000 -0.07347 -0.07259 -1.98849 D28 0.28117 -0.00009 0.00000 -0.11312 -0.11289 0.16829 D29 -1.31544 -0.00029 0.00000 0.01061 0.00967 -1.30577 D30 1.65740 0.00003 0.00000 0.00970 0.00814 1.66554 D31 -0.06443 0.00072 0.00000 0.02735 0.02725 -0.03718 D32 2.90840 0.00103 0.00000 0.02644 0.02573 2.93413 D33 2.62882 0.00000 0.00000 -0.00015 -0.00003 2.62880 D34 -0.68153 0.00032 0.00000 -0.00106 -0.00155 -0.68308 D35 -1.29852 0.00022 0.00000 0.04507 0.04673 -1.25179 D36 0.86588 0.00042 0.00000 0.04317 0.04378 0.90966 D37 2.88583 0.00029 0.00000 0.04411 0.04487 2.93070 D38 0.65934 -0.00027 0.00000 -0.00497 -0.00432 0.65502 D39 2.82374 -0.00007 0.00000 -0.00687 -0.00726 2.81648 D40 -1.43950 -0.00020 0.00000 -0.00593 -0.00617 -1.44567 D41 -2.92304 -0.00057 0.00000 -0.01991 -0.01862 -2.94166 D42 -0.75864 -0.00036 0.00000 -0.02181 -0.02157 -0.78021 D43 1.26131 -0.00049 0.00000 -0.02087 -0.02048 1.24083 D44 -2.97881 -0.00002 0.00000 0.02524 0.02579 -2.95302 D45 -0.00459 0.00040 0.00000 0.01915 0.01883 0.01424 D46 -0.00518 0.00017 0.00000 0.02385 0.02381 0.01863 D47 2.96904 0.00059 0.00000 0.01776 0.01685 2.98589 D48 -1.62588 0.00033 0.00000 0.03206 0.03358 -1.59231 D49 -2.87381 -0.00126 0.00000 0.03206 0.03284 -2.84096 D50 0.68227 -0.00073 0.00000 -0.03484 -0.03404 0.64823 D51 1.34802 0.00079 0.00000 0.02581 0.02645 1.37447 D52 0.10010 -0.00080 0.00000 0.02582 0.02571 0.12582 D53 -2.62701 -0.00027 0.00000 -0.04108 -0.04117 -2.66817 D54 1.23192 -0.00003 0.00000 0.02704 0.02511 1.25703 D55 -0.93822 0.00007 0.00000 0.02715 0.02618 -0.91203 D56 -2.95511 -0.00016 0.00000 0.02870 0.02770 -2.92742 D57 -0.64569 0.00040 0.00000 0.02662 0.02623 -0.61946 D58 -2.81583 0.00050 0.00000 0.02673 0.02731 -2.78852 D59 1.45046 0.00026 0.00000 0.02827 0.02882 1.47928 D60 2.89352 0.00119 0.00000 -0.02728 -0.02891 2.86461 D61 0.72337 0.00129 0.00000 -0.02717 -0.02783 0.69555 D62 -1.29352 0.00105 0.00000 -0.02563 -0.02632 -1.31984 D63 -0.01007 -0.00014 0.00000 -0.01082 -0.01118 -0.02124 D64 -2.17887 0.00028 0.00000 -0.00452 -0.00411 -2.18298 D65 2.06604 0.00028 0.00000 -0.00669 -0.00645 2.05959 D66 2.15398 -0.00026 0.00000 -0.00534 -0.00616 2.14782 D67 -0.01482 0.00016 0.00000 0.00096 0.00090 -0.01392 D68 -2.05310 0.00017 0.00000 -0.00121 -0.00144 -2.05454 D69 -2.08514 -0.00039 0.00000 -0.01945 -0.02006 -2.10520 D70 2.02925 0.00003 0.00000 -0.01315 -0.01299 2.01625 D71 -0.00903 0.00003 0.00000 -0.01531 -0.01533 -0.02436 Item Value Threshold Converged? Maximum Force 0.007913 0.000450 NO RMS Force 0.001845 0.000300 NO Maximum Displacement 0.319064 0.001800 NO RMS Displacement 0.074878 0.001200 NO Predicted change in Energy=-3.423771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174943 1.366087 1.085226 2 6 0 0.235042 1.323304 -1.186939 3 6 0 1.032868 0.219204 0.694065 4 1 0 1.737436 -0.217351 1.402557 5 6 0 1.047856 0.168436 -0.705983 6 1 0 1.814142 -0.266973 -1.350129 7 8 0 -0.332676 1.978584 -0.078600 8 8 0 -0.152414 1.873015 2.146744 9 8 0 -0.007859 1.800646 -2.283339 10 6 0 -0.146327 -1.383337 -1.311707 11 6 0 0.605518 -2.403088 -0.699521 12 1 0 -0.024316 -1.174671 -2.385880 13 1 0 1.295293 -3.025821 -1.285866 14 6 0 0.603867 -2.459068 0.693326 15 1 0 1.303465 -3.113384 1.232105 16 6 0 -0.160724 -1.505654 1.370742 17 1 0 0.020562 -1.322124 2.440399 18 6 0 -1.466508 -1.082444 0.796424 19 6 0 -1.475429 -1.025215 -0.726756 20 1 0 -1.801650 -0.011134 -1.080758 21 1 0 -2.229836 -1.759485 -1.125238 22 1 0 -1.775035 -0.090619 1.223708 23 1 0 -2.238839 -1.829867 1.135420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.273363 0.000000 3 C 1.484717 2.322443 0.000000 4 H 2.247078 3.366942 1.090393 0.000000 5 C 2.324817 1.491880 1.401048 2.251731 0.000000 6 H 3.359287 2.247035 2.241760 2.754202 1.091650 7 O 1.409724 1.407164 2.357359 3.361744 2.361379 8 O 1.221048 3.400845 2.500052 2.914614 3.533311 9 O 3.401395 1.220225 3.528315 4.550187 2.503336 10 C 3.661671 2.736222 2.825201 3.503615 2.049628 11 C 4.192541 3.776351 3.000187 3.236884 2.609299 12 H 4.306244 2.782913 3.542116 4.286314 2.403237 13 H 5.115283 4.477589 3.810404 3.912878 3.255883 14 C 3.869028 4.240020 2.712413 2.610226 3.009813 15 H 4.621775 5.165027 3.386569 2.933324 3.819930 16 C 2.905355 3.834236 2.204016 2.294286 2.928486 17 H 3.014433 4.494649 2.539712 2.290260 3.629989 18 C 2.961938 3.551989 2.819867 3.373580 3.184958 19 C 3.424227 2.941601 3.139883 3.938162 2.791452 20 H 3.239622 2.437235 3.352245 4.328338 2.879651 21 H 4.520876 3.947533 4.227329 4.950472 3.825692 22 H 2.437947 3.442500 2.874166 3.519304 3.429217 23 H 4.005370 4.632054 3.885557 4.299108 4.264545 6 7 8 9 10 6 H 0.000000 7 O 3.356805 0.000000 8 O 4.546978 2.235128 0.000000 9 O 2.909573 2.235630 4.433031 0.000000 10 C 2.256365 3.585776 4.750236 3.331814 0.000000 11 C 2.539104 4.523804 5.192373 4.533882 1.407102 12 H 2.297090 3.919393 5.463467 2.977129 1.101034 13 H 2.807949 5.399245 6.154450 5.097837 2.185565 14 C 3.231990 4.600624 4.631558 5.232581 2.395861 15 H 3.876955 5.506637 5.274497 6.182686 3.400874 16 C 3.582955 3.777575 3.466648 4.930242 2.685275 17 H 4.324162 4.167110 3.213264 5.662702 3.756314 18 C 4.004416 3.379517 3.504989 4.463721 2.505520 19 C 3.432900 3.278536 4.290350 3.544319 1.495637 20 H 3.634827 2.668554 4.084944 2.818942 2.162492 21 H 4.316472 4.320628 5.311930 4.353494 2.125386 22 H 4.420173 2.838663 2.709382 4.358804 3.279045 23 H 5.004723 4.428499 4.368899 5.463132 3.250604 11 12 13 14 15 11 C 0.000000 12 H 2.179336 0.000000 13 H 1.098811 2.525501 0.000000 14 C 1.393973 3.394967 2.171746 0.000000 15 H 2.173207 4.314096 2.519506 1.099022 0.000000 16 C 2.382962 3.773641 3.389463 1.397316 2.178961 17 H 3.371907 4.828739 4.290987 2.164520 2.512852 18 C 2.876673 3.495065 3.967391 2.488408 3.462266 19 C 2.495920 2.209244 3.462937 2.897592 3.989967 20 H 3.414857 2.493207 4.326831 3.863453 4.961354 21 H 2.938485 2.606826 3.749126 3.438963 4.458063 22 H 3.835799 4.155636 4.933588 3.398533 4.314434 23 H 3.433069 4.211051 4.447811 2.944880 3.768910 16 17 18 19 20 16 C 0.000000 17 H 1.100324 0.000000 18 C 1.487958 2.229681 0.000000 19 C 2.521660 3.515255 1.524281 0.000000 20 H 3.306974 4.175847 2.187198 1.122541 0.000000 21 H 3.252010 4.239026 2.175739 1.125642 1.800570 22 H 2.151730 2.494215 1.123155 2.183471 2.305990 23 H 2.116377 2.658132 1.126967 2.167478 2.900064 21 22 23 21 H 0.000000 22 H 2.917106 0.000000 23 H 2.261772 1.802191 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 1.385541 1.177194 0.253655 2 6 0 1.481797 -1.093723 0.210649 3 6 0 0.269656 0.678248 1.096411 4 1 0 -0.205208 1.326167 1.833745 5 6 0 0.304480 -0.721530 1.047966 6 1 0 -0.086366 -1.425047 1.785531 7 8 0 2.064937 0.077137 -0.308144 8 8 0 1.824858 2.281439 -0.026702 9 8 0 2.023717 -2.146769 -0.083234 10 6 0 -1.214359 -1.366574 -0.167774 11 6 0 -2.265174 -0.852510 0.614186 12 1 0 -0.939849 -2.430372 -0.095297 13 1 0 -2.846963 -1.506404 1.278513 14 6 0 -2.406028 0.532953 0.675952 15 1 0 -3.087920 0.998547 1.401276 16 6 0 -1.500169 1.301271 -0.059983 17 1 0 -1.381185 2.370880 0.169129 18 6 0 -1.050301 0.813456 -1.391777 19 6 0 -0.900311 -0.701407 -1.470025 20 1 0 0.131565 -0.977593 -1.815061 21 1 0 -1.613273 -1.109625 -2.239515 22 1 0 -0.088197 1.314133 -1.683593 23 1 0 -1.821484 1.140586 -2.145645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364341 0.8726365 0.6690170 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8049393840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998995 -0.031832 -0.000778 -0.031542 Ang= -5.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.464600485104E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001503163 0.000688169 0.002707307 2 6 0.000199623 0.002975378 -0.001336276 3 6 -0.005810214 -0.009455529 0.017107996 4 1 0.007281066 0.005671759 -0.002228517 5 6 -0.003411452 -0.006242491 -0.013412258 6 1 0.009256728 0.006190188 0.001260550 7 8 0.001061051 0.002092561 -0.000808547 8 8 -0.000912713 -0.000722376 -0.000674880 9 8 -0.001193919 -0.000878459 -0.000120972 10 6 -0.003365299 -0.000169488 -0.000716683 11 6 -0.001240586 -0.000878837 0.003492811 12 1 -0.002389399 -0.003111255 -0.003405434 13 1 -0.000018678 0.000334358 -0.000335953 14 6 0.001659733 0.001225664 -0.006374901 15 1 -0.000231045 -0.000016957 -0.000038655 16 6 0.000449271 0.004596259 -0.001313656 17 1 -0.004438705 -0.001230453 0.001775637 18 6 -0.003137701 -0.000229404 0.001751951 19 6 0.004241744 -0.002279873 0.001448591 20 1 0.000413972 0.000369667 0.000538091 21 1 0.000157889 0.000213850 0.000513620 22 1 -0.000044560 0.000428825 -0.000101711 23 1 -0.000029967 0.000428442 0.000271888 ------------------------------------------------------------------- Cartesian Forces: Max 0.017107996 RMS 0.003953746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012931746 RMS 0.001694196 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 --- -0.11131 -0.00290 0.00111 0.00157 0.00663 Eigenvalues --- 0.00765 0.01004 0.01083 0.01300 0.01473 Eigenvalues --- 0.01837 0.02361 0.02587 0.02880 0.03094 Eigenvalues --- 0.03402 0.03669 0.03954 0.04135 0.04490 Eigenvalues --- 0.04781 0.05549 0.05657 0.05772 0.05995 Eigenvalues --- 0.06136 0.06548 0.06616 0.07291 0.08522 Eigenvalues --- 0.09282 0.10731 0.11176 0.11725 0.16345 Eigenvalues --- 0.16477 0.19032 0.19187 0.20636 0.21572 Eigenvalues --- 0.23676 0.24734 0.26214 0.28784 0.31129 Eigenvalues --- 0.32977 0.34585 0.35933 0.37508 0.38446 Eigenvalues --- 0.41639 0.42870 0.43391 0.43662 0.43759 Eigenvalues --- 0.52213 0.58973 0.64044 0.79147 1.02918 Eigenvalues --- 1.03486 1.05437 1.28552 Eigenvectors required to have negative eigenvalues: A15 A10 R8 A11 A16 1 0.31000 0.29346 -0.26462 0.24270 0.23615 D15 D16 D26 D25 R12 1 0.22078 0.21241 -0.19750 -0.19638 0.19031 RFO step: Lambda0=9.382328219D-04 Lambda=-7.99687776D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.04757212 RMS(Int)= 0.00137443 Iteration 2 RMS(Cart)= 0.00233374 RMS(Int)= 0.00058560 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00058560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80571 0.00043 0.00000 -0.00220 -0.00192 2.80379 R2 2.66399 0.00276 0.00000 0.00010 0.00013 2.66412 R3 2.30745 -0.00064 0.00000 0.00033 0.00033 2.30778 R4 2.81924 0.00210 0.00000 -0.00532 -0.00553 2.81371 R5 2.65916 0.00144 0.00000 0.00174 0.00150 2.66065 R6 2.30589 0.00000 0.00000 0.00166 0.00166 2.30755 R7 2.06054 -0.00259 0.00000 -0.01052 -0.01024 2.05030 R8 2.64760 0.01293 0.00000 0.01114 0.01101 2.65861 R9 4.33557 0.00080 0.00000 0.12158 0.12006 4.45563 R10 4.32797 0.00122 0.00000 0.16421 0.16487 4.49284 R11 2.06292 0.00148 0.00000 -0.00268 -0.00327 2.05965 R12 4.26391 0.00227 0.00000 0.12130 0.12137 4.38528 R13 4.34087 0.00283 0.00000 0.08529 0.08574 4.42661 R14 2.65904 -0.00139 0.00000 -0.01419 -0.01429 2.64475 R15 2.08065 0.00193 0.00000 -0.00320 -0.00302 2.07763 R16 2.82634 -0.00114 0.00000 -0.01017 -0.00973 2.81661 R17 2.07645 -0.00002 0.00000 0.00100 0.00100 2.07745 R18 2.63423 -0.00270 0.00000 0.01048 0.01064 2.64487 R19 2.07685 -0.00016 0.00000 0.00102 0.00102 2.07787 R20 2.64054 0.00306 0.00000 0.00420 0.00445 2.64499 R21 2.07931 0.00066 0.00000 -0.00628 -0.00576 2.07356 R22 2.81183 -0.00048 0.00000 -0.01227 -0.01262 2.79921 R23 2.88047 -0.00023 0.00000 0.01339 0.01349 2.89397 R24 2.12246 0.00035 0.00000 0.00038 0.00038 2.12284 R25 2.12966 -0.00018 0.00000 0.00011 0.00011 2.12977 R26 2.12129 0.00004 0.00000 0.00084 0.00084 2.12213 R27 2.12716 -0.00043 0.00000 0.00077 0.00077 2.12793 A1 1.90306 0.00017 0.00000 0.00179 0.00206 1.90512 A2 2.35272 0.00031 0.00000 0.00080 0.00065 2.35337 A3 2.02728 -0.00048 0.00000 -0.00246 -0.00261 2.02467 A4 1.90325 -0.00027 0.00000 0.00097 0.00048 1.90374 A5 2.34752 0.00014 0.00000 0.00234 0.00256 2.35008 A6 2.03223 0.00013 0.00000 -0.00313 -0.00291 2.02932 A7 2.10768 0.00079 0.00000 0.01580 0.01330 2.12097 A8 1.87281 -0.00125 0.00000 -0.00292 -0.00376 1.86905 A9 2.24962 -0.00008 0.00000 -0.04011 -0.04021 2.20940 A10 1.24634 -0.00455 0.00000 -0.04965 -0.05206 1.19429 A11 1.57398 -0.00469 0.00000 -0.09020 -0.09141 1.48257 A12 1.86322 -0.00110 0.00000 0.00213 0.00238 1.86560 A13 2.09551 0.00098 0.00000 0.00513 0.00565 2.10116 A14 2.22889 -0.00050 0.00000 -0.00412 -0.00461 2.22428 A15 1.13447 -0.00274 0.00000 0.03638 0.03489 1.16936 A16 1.43222 -0.00132 0.00000 0.03830 0.03761 1.46983 A17 1.87827 0.00250 0.00000 0.00207 0.00172 1.87999 A18 1.47236 0.00120 0.00000 0.02580 0.02499 1.49735 A19 2.29202 -0.00110 0.00000 -0.06118 -0.06092 2.23111 A20 2.09739 -0.00064 0.00000 0.01333 0.01267 2.11006 A21 2.06940 -0.00135 0.00000 -0.00600 -0.00635 2.06304 A22 2.02046 0.00176 0.00000 0.01614 0.01579 2.03625 A23 2.11061 -0.00039 0.00000 -0.00463 -0.00453 2.10608 A24 2.05239 -0.00018 0.00000 0.00344 0.00309 2.05547 A25 2.10734 0.00062 0.00000 -0.00129 -0.00121 2.10614 A26 2.10946 -0.00076 0.00000 -0.00539 -0.00549 2.10398 A27 2.04615 0.00197 0.00000 0.01632 0.01637 2.06252 A28 2.11400 -0.00102 0.00000 -0.01143 -0.01142 2.10258 A29 1.50791 -0.00023 0.00000 -0.03833 -0.03805 1.46985 A30 2.17936 0.00200 0.00000 0.01496 0.01362 2.19298 A31 2.08856 0.00196 0.00000 0.02525 0.02510 2.11366 A32 2.07961 -0.00113 0.00000 -0.00538 -0.00520 2.07440 A33 2.06277 -0.00120 0.00000 -0.01702 -0.01697 2.04580 A34 1.98396 -0.00221 0.00000 -0.00371 -0.00422 1.97975 A35 1.92345 0.00040 0.00000 0.00191 0.00215 1.92560 A36 1.87201 0.00101 0.00000 -0.00542 -0.00534 1.86666 A37 1.92346 0.00142 0.00000 0.00159 0.00145 1.92491 A38 1.89809 -0.00013 0.00000 0.00242 0.00284 1.90093 A39 1.85769 -0.00041 0.00000 0.00352 0.00344 1.86113 A40 1.95695 0.00340 0.00000 0.02188 0.02224 1.97919 A41 1.92967 -0.00082 0.00000 -0.01409 -0.01426 1.91541 A42 1.87647 -0.00099 0.00000 -0.00073 -0.00071 1.87575 A43 1.92917 -0.00109 0.00000 -0.00110 -0.00127 1.92789 A44 1.91047 -0.00142 0.00000 -0.01308 -0.01306 1.89741 A45 1.85759 0.00077 0.00000 0.00618 0.00619 1.86379 D1 2.84236 -0.00152 0.00000 -0.07580 -0.07681 2.76556 D2 0.01595 0.00007 0.00000 0.01065 0.01043 0.02639 D3 -0.28100 -0.00162 0.00000 -0.08529 -0.08583 -0.36684 D4 -3.10742 -0.00003 0.00000 0.00116 0.00141 -3.10601 D5 -0.06496 0.00018 0.00000 0.01890 0.01891 -0.04605 D6 3.06223 0.00027 0.00000 0.02643 0.02606 3.08829 D7 -0.07818 0.00061 0.00000 0.04689 0.04666 -0.03152 D8 -2.79778 0.00208 0.00000 0.04167 0.04091 -2.75687 D9 3.04139 0.00040 0.00000 0.05790 0.05807 3.09946 D10 0.32180 0.00187 0.00000 0.05268 0.05232 0.37412 D11 0.08783 -0.00037 0.00000 -0.04001 -0.03995 0.04788 D12 -3.03622 -0.00021 0.00000 -0.04884 -0.04907 -3.08529 D13 1.72163 -0.00019 0.00000 0.02664 0.02679 1.74843 D14 1.35790 -0.00067 0.00000 0.00948 0.01050 1.36840 D15 -1.81003 -0.00233 0.00000 -0.06945 -0.06817 -1.87820 D16 -2.17377 -0.00280 0.00000 -0.08661 -0.08446 -2.25823 D17 0.03669 -0.00039 0.00000 -0.03389 -0.03367 0.00302 D18 2.71370 -0.00155 0.00000 -0.02498 -0.02390 2.68981 D19 -2.75559 0.00119 0.00000 0.04748 0.04584 -2.70975 D20 -0.07858 0.00003 0.00000 0.05639 0.05561 -0.02297 D21 1.88428 -0.00071 0.00000 0.06065 0.06043 1.94471 D22 -0.27011 0.00015 0.00000 0.09218 0.09216 -0.17795 D23 -1.73319 -0.00041 0.00000 -0.02786 -0.02810 -1.76129 D24 -1.32771 -0.00106 0.00000 -0.05049 -0.05063 -1.37834 D25 1.92706 0.00143 0.00000 -0.03668 -0.03779 1.88927 D26 2.33255 0.00077 0.00000 -0.05931 -0.06032 2.27223 D27 -1.98849 0.00195 0.00000 0.04467 0.04613 -1.94237 D28 0.16829 0.00073 0.00000 0.03329 0.03399 0.20228 D29 -1.30577 -0.00051 0.00000 -0.01264 -0.01268 -1.31845 D30 1.66554 -0.00006 0.00000 -0.02899 -0.02937 1.63617 D31 -0.03718 0.00062 0.00000 -0.01241 -0.01253 -0.04971 D32 2.93413 0.00107 0.00000 -0.02877 -0.02923 2.90491 D33 2.62880 0.00056 0.00000 0.04633 0.04642 2.67522 D34 -0.68308 0.00100 0.00000 0.02997 0.02973 -0.65335 D35 -1.25179 0.00007 0.00000 -0.00166 -0.00134 -1.25313 D36 0.90966 0.00050 0.00000 0.00231 0.00238 0.91204 D37 2.93070 0.00042 0.00000 0.00178 0.00182 2.93253 D38 0.65502 -0.00049 0.00000 -0.02123 -0.02106 0.63396 D39 2.81648 -0.00006 0.00000 -0.01726 -0.01734 2.79914 D40 -1.44567 -0.00014 0.00000 -0.01779 -0.01790 -1.46357 D41 -2.94166 -0.00115 0.00000 0.03456 0.03490 -2.90676 D42 -0.78021 -0.00072 0.00000 0.03853 0.03863 -0.74159 D43 1.24083 -0.00080 0.00000 0.03800 0.03807 1.27890 D44 -2.95302 -0.00073 0.00000 -0.00007 0.00038 -2.95264 D45 0.01424 0.00037 0.00000 -0.00430 -0.00409 0.01015 D46 0.01863 -0.00039 0.00000 -0.01673 -0.01665 0.00197 D47 2.98589 0.00071 0.00000 -0.02096 -0.02112 2.96477 D48 -1.59231 -0.00211 0.00000 -0.00880 -0.00818 -1.60049 D49 -2.84096 -0.00168 0.00000 -0.01242 -0.01186 -2.85283 D50 0.64823 -0.00027 0.00000 -0.01813 -0.01805 0.63018 D51 1.37447 -0.00098 0.00000 -0.01239 -0.01202 1.36245 D52 0.12582 -0.00055 0.00000 -0.01601 -0.01570 0.11012 D53 -2.66817 0.00086 0.00000 -0.02173 -0.02188 -2.69006 D54 1.25703 0.00120 0.00000 -0.02319 -0.02391 1.23312 D55 -0.91203 0.00066 0.00000 -0.02403 -0.02436 -0.93640 D56 -2.92742 0.00037 0.00000 -0.02617 -0.02658 -2.95399 D57 -0.61946 0.00094 0.00000 0.02562 0.02539 -0.59407 D58 -2.78852 0.00040 0.00000 0.02479 0.02494 -2.76359 D59 1.47928 0.00011 0.00000 0.02264 0.02272 1.50200 D60 2.86461 0.00170 0.00000 0.01162 0.01115 2.87576 D61 0.69555 0.00116 0.00000 0.01079 0.01070 0.70624 D62 -1.31984 0.00088 0.00000 0.00864 0.00848 -1.31135 D63 -0.02124 0.00038 0.00000 -0.00130 -0.00133 -0.02257 D64 -2.18298 -0.00021 0.00000 0.00199 0.00204 -2.18094 D65 2.05959 0.00035 0.00000 0.00294 0.00302 2.06261 D66 2.14782 0.00037 0.00000 -0.00029 -0.00049 2.14732 D67 -0.01392 -0.00021 0.00000 0.00300 0.00287 -0.01104 D68 -2.05454 0.00034 0.00000 0.00395 0.00386 -2.05068 D69 -2.10520 0.00060 0.00000 0.00623 0.00613 -2.09907 D70 2.01625 0.00002 0.00000 0.00952 0.00950 2.02575 D71 -0.02436 0.00057 0.00000 0.01048 0.01048 -0.01388 Item Value Threshold Converged? Maximum Force 0.012932 0.000450 NO RMS Force 0.001694 0.000300 NO Maximum Displacement 0.142634 0.001800 NO RMS Displacement 0.048425 0.001200 NO Predicted change in Energy=-2.999615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222059 1.367869 1.128757 2 6 0 0.218864 1.366932 -1.146726 3 6 0 1.045683 0.212070 0.696157 4 1 0 1.801716 -0.219698 1.343579 5 6 0 1.043882 0.206666 -0.710707 6 1 0 1.802930 -0.209901 -1.372708 7 8 0 -0.292295 2.021273 -0.009671 8 8 0 -0.082027 1.852786 2.207543 9 8 0 -0.081924 1.847968 -2.228034 10 6 0 -0.156900 -1.452257 -1.345221 11 6 0 0.597377 -2.435930 -0.695478 12 1 0 -0.017683 -1.250150 -2.416915 13 1 0 1.310701 -3.056948 -1.255881 14 6 0 0.585871 -2.448140 0.704025 15 1 0 1.292272 -3.078451 1.263255 16 6 0 -0.186285 -1.487220 1.366962 17 1 0 -0.031673 -1.271902 2.431740 18 6 0 -1.479551 -1.075699 0.773409 19 6 0 -1.472753 -1.071144 -0.757991 20 1 0 -1.785848 -0.066045 -1.148943 21 1 0 -2.234777 -1.814589 -1.124870 22 1 0 -1.785452 -0.068060 1.164586 23 1 0 -2.254806 -1.810388 1.133131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.275486 0.000000 3 C 1.483702 2.326704 0.000000 4 H 2.249852 3.350289 1.084972 0.000000 5 C 2.325385 1.488954 1.406876 2.230738 0.000000 6 H 3.353482 2.246494 2.243142 2.716305 1.089920 7 O 1.409792 1.407956 2.358303 3.352330 2.360004 8 O 1.221225 3.402603 2.499593 2.930889 3.534624 9 O 3.404549 1.221105 3.535330 4.536493 2.502717 10 C 3.770582 2.851039 2.895412 3.547538 2.143947 11 C 4.235279 3.848202 3.024819 3.243435 2.680096 12 H 4.413988 2.918639 3.600007 4.302715 2.482011 13 H 5.143020 4.557932 3.816696 3.879211 3.319576 14 C 3.856771 4.256142 2.699668 2.617874 3.042900 15 H 4.575282 5.169298 3.348124 2.904902 3.840601 16 C 2.893963 3.824782 2.203477 2.357818 2.949452 17 H 2.954748 4.453272 2.524899 2.377508 3.635651 18 C 2.998796 3.540901 2.835688 3.438684 3.196056 19 C 3.518663 2.992808 3.178632 3.982927 2.822851 20 H 3.357934 2.464204 3.391063 4.371143 2.876420 21 H 4.609004 4.017824 4.264376 4.993014 3.873836 22 H 2.468456 3.379149 2.883266 3.594831 3.405485 23 H 4.029417 4.627327 3.895447 4.362334 4.283642 6 7 8 9 10 6 H 0.000000 7 O 3.350518 0.000000 8 O 4.541578 2.233526 0.000000 9 O 2.918747 2.235045 4.435580 0.000000 10 C 2.320590 3.723900 4.852941 3.417084 0.000000 11 C 2.620535 4.596575 5.223237 4.600213 1.399540 12 H 2.342460 4.070926 5.569377 3.104535 1.099435 13 H 2.891646 5.469092 6.167697 5.190635 2.176436 14 C 3.286908 4.610443 4.604847 5.243994 2.396435 15 H 3.929077 5.489843 5.205524 6.192505 3.398346 16 C 3.618606 3.770395 3.445735 4.904933 2.712567 17 H 4.355162 4.107726 3.133126 5.607995 3.783337 18 C 4.016230 3.407936 3.547653 4.416996 2.525825 19 C 3.442342 3.393597 4.390657 3.551992 1.490488 20 H 3.598624 2.808120 4.225034 2.780511 2.147924 21 H 4.351956 4.441930 5.402679 4.389314 2.120710 22 H 4.397097 2.823776 2.771112 4.252417 3.296560 23 H 5.030507 4.454107 4.392513 5.422400 3.266756 11 12 13 14 15 11 C 0.000000 12 H 2.178926 0.000000 13 H 1.099340 2.525297 0.000000 14 C 1.399604 3.397017 2.176525 0.000000 15 H 2.175395 4.313040 2.519295 1.099560 0.000000 16 C 2.401631 3.795043 3.403575 1.399670 2.174604 17 H 3.395608 4.848724 4.311254 2.179425 2.526224 18 C 2.884699 3.513639 3.978552 2.480801 3.454558 19 C 2.480320 2.213889 3.455276 2.876029 3.969897 20 H 3.391423 2.477149 4.306455 3.838348 4.936407 21 H 2.931132 2.627447 3.759127 3.420862 4.443035 22 H 3.839859 4.165272 4.937436 3.391175 4.306341 23 H 3.445295 4.233369 4.469243 2.942839 3.769175 16 17 18 19 20 16 C 0.000000 17 H 1.097278 0.000000 18 C 1.481281 2.210183 0.000000 19 C 2.518639 3.505909 1.531421 0.000000 20 H 3.302744 4.165634 2.192865 1.122985 0.000000 21 H 3.242331 4.218726 2.172507 1.126051 1.805415 22 H 2.147628 2.476016 1.123357 2.190949 2.313530 23 H 2.106631 2.630336 1.127026 2.175875 2.910415 21 22 23 21 H 0.000000 22 H 2.914424 0.000000 23 H 2.258094 1.804713 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 1.438809 1.151693 0.236627 2 6 0 1.474130 -1.123430 0.216625 3 6 0 0.305152 0.694711 1.077675 4 1 0 -0.123143 1.329714 1.846114 5 6 0 0.322170 -0.712010 1.065569 6 1 0 -0.069977 -1.386003 1.827067 7 8 0 2.100885 0.027609 -0.297793 8 8 0 1.900866 2.240274 -0.068143 9 8 0 1.966841 -2.194695 -0.100749 10 6 0 -1.347869 -1.364586 -0.109855 11 6 0 -2.327978 -0.736130 0.666767 12 1 0 -1.126199 -2.433852 0.017779 13 1 0 -2.926966 -1.311507 1.386977 14 6 0 -2.362728 0.663042 0.665830 15 1 0 -2.989000 1.207024 1.387564 16 6 0 -1.426639 1.346823 -0.118552 17 1 0 -1.225579 2.413803 0.040032 18 6 0 -1.029165 0.769172 -1.423361 19 6 0 -1.000047 -0.761966 -1.427969 20 1 0 0.005334 -1.134461 -1.761964 21 1 0 -1.751209 -1.135336 -2.179196 22 1 0 -0.033596 1.178675 -1.744426 23 1 0 -1.783408 1.122525 -2.182602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2299196 0.8578625 0.6591484 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1741358046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.014592 -0.005092 0.017438 Ang= 2.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.483831377086E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002323396 0.001167457 0.003579033 2 6 -0.002056364 0.000467163 -0.002704527 3 6 0.000075595 -0.002147425 -0.005118288 4 1 0.005525795 0.001037928 0.002682887 5 6 0.000105199 -0.001339909 0.002463231 6 1 0.005109728 0.002403788 0.000376174 7 8 0.000921066 0.000888240 -0.000275977 8 8 -0.000067242 -0.000920764 -0.001110448 9 8 0.000009865 -0.000978916 0.001477940 10 6 -0.003206504 -0.007517128 0.003732854 11 6 -0.000706313 0.005788291 0.000667047 12 1 -0.001681984 -0.001801027 -0.002225342 13 1 0.000017213 -0.000068445 0.000605926 14 6 -0.001718301 0.006098172 0.001979222 15 1 0.000084241 0.000053888 -0.000575812 16 6 0.006629832 -0.006300568 -0.006749201 17 1 -0.001685764 -0.002212781 0.003360975 18 6 -0.004232999 0.001794531 -0.005733427 19 6 0.000356762 0.001557194 0.003806658 20 1 -0.000633025 0.000323205 0.001188996 21 1 0.000195725 0.000571394 -0.000099596 22 1 -0.000160223 0.000293199 -0.000794126 23 1 -0.000558907 0.000842513 -0.000534198 ------------------------------------------------------------------- Cartesian Forces: Max 0.007517128 RMS 0.002803731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007445739 RMS 0.001384315 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 --- -0.11273 -0.00073 0.00091 0.00343 0.00724 Eigenvalues --- 0.00775 0.01015 0.01088 0.01325 0.01474 Eigenvalues --- 0.01835 0.02363 0.02643 0.02889 0.03091 Eigenvalues --- 0.03403 0.03715 0.03967 0.04136 0.04490 Eigenvalues --- 0.04770 0.05546 0.05743 0.05763 0.05984 Eigenvalues --- 0.06108 0.06541 0.06597 0.07283 0.08377 Eigenvalues --- 0.09161 0.10711 0.11146 0.11863 0.16358 Eigenvalues --- 0.16482 0.18982 0.19211 0.20659 0.21431 Eigenvalues --- 0.23821 0.24728 0.26210 0.28880 0.31094 Eigenvalues --- 0.33060 0.34690 0.35896 0.37706 0.38419 Eigenvalues --- 0.41629 0.42882 0.43397 0.43661 0.43757 Eigenvalues --- 0.52242 0.59211 0.63961 0.79119 1.02907 Eigenvalues --- 1.03383 1.05438 1.28720 Eigenvectors required to have negative eigenvalues: A15 A10 R8 A16 A11 1 -0.31294 -0.28500 0.26659 -0.24593 -0.22297 R12 D26 D25 D15 D16 1 -0.21501 0.20131 0.19948 -0.19867 -0.19518 RFO step: Lambda0=3.531536406D-05 Lambda=-5.92524136D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.04630189 RMS(Int)= 0.00176218 Iteration 2 RMS(Cart)= 0.00222884 RMS(Int)= 0.00048827 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00048826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80379 0.00201 0.00000 0.01047 0.01046 2.81425 R2 2.66412 0.00069 0.00000 -0.00108 -0.00109 2.66303 R3 2.30778 -0.00133 0.00000 -0.00212 -0.00212 2.30566 R4 2.81371 0.00108 0.00000 -0.00465 -0.00464 2.80908 R5 2.66065 0.00054 0.00000 0.00171 0.00172 2.66237 R6 2.30755 -0.00170 0.00000 -0.00131 -0.00131 2.30624 R7 2.05030 0.00248 0.00000 0.01451 0.01439 2.06469 R8 2.65861 -0.00140 0.00000 0.01793 0.01726 2.67587 R9 4.45563 0.00139 0.00000 0.01666 0.01595 4.47158 R10 4.49284 0.00117 0.00000 0.02318 0.02324 4.51608 R11 2.05965 0.00023 0.00000 -0.00187 -0.00254 2.05712 R12 4.38528 0.00213 0.00000 0.13946 0.13928 4.52456 R13 4.42661 0.00225 0.00000 0.21798 0.21862 4.64522 R14 2.64475 -0.00449 0.00000 -0.01148 -0.01108 2.63367 R15 2.07763 0.00092 0.00000 -0.00523 -0.00534 2.07230 R16 2.81661 0.00013 0.00000 0.01309 0.01358 2.83020 R17 2.07745 -0.00026 0.00000 0.00051 0.00051 2.07796 R18 2.64487 -0.00249 0.00000 0.00238 0.00289 2.64775 R19 2.07787 -0.00027 0.00000 0.00041 0.00041 2.07828 R20 2.64499 -0.00745 0.00000 -0.01339 -0.01331 2.63168 R21 2.07356 0.00220 0.00000 0.01065 0.01115 2.08470 R22 2.79921 0.00570 0.00000 0.03458 0.03421 2.83342 R23 2.89397 -0.00599 0.00000 -0.01044 -0.01029 2.88368 R24 2.12284 0.00003 0.00000 0.00040 0.00040 2.12324 R25 2.12977 -0.00034 0.00000 -0.00569 -0.00569 2.12408 R26 2.12213 0.00005 0.00000 0.00109 0.00109 2.12322 R27 2.12793 -0.00048 0.00000 -0.00171 -0.00171 2.12622 A1 1.90512 -0.00066 0.00000 -0.00062 -0.00089 1.90423 A2 2.35337 0.00022 0.00000 -0.00134 -0.00121 2.35215 A3 2.02467 0.00044 0.00000 0.00200 0.00212 2.02679 A4 1.90374 -0.00024 0.00000 -0.00135 -0.00165 1.90209 A5 2.35008 0.00010 0.00000 0.00401 0.00405 2.35413 A6 2.02932 0.00013 0.00000 -0.00247 -0.00243 2.02689 A7 2.12097 -0.00053 0.00000 -0.01645 -0.01650 2.10448 A8 1.86905 0.00032 0.00000 -0.00683 -0.00692 1.86213 A9 2.20940 0.00036 0.00000 0.01293 0.01284 2.22224 A10 1.19429 -0.00284 0.00000 -0.05802 -0.05833 1.13595 A11 1.48257 -0.00200 0.00000 -0.02828 -0.02969 1.45288 A12 1.86560 0.00037 0.00000 0.00381 0.00392 1.86952 A13 2.10116 0.00084 0.00000 0.02642 0.02688 2.12804 A14 2.22428 -0.00115 0.00000 -0.03351 -0.03398 2.19030 A15 1.16936 -0.00190 0.00000 -0.01715 -0.01808 1.15128 A16 1.46983 -0.00121 0.00000 -0.04235 -0.04248 1.42735 A17 1.87999 0.00023 0.00000 0.00705 0.00670 1.88668 A18 1.49735 -0.00155 0.00000 -0.07426 -0.07551 1.42184 A19 2.23111 0.00007 0.00000 -0.04167 -0.04151 2.18960 A20 2.11006 -0.00121 0.00000 0.00289 0.00227 2.11232 A21 2.06304 0.00145 0.00000 0.01888 0.01621 2.07925 A22 2.03625 0.00012 0.00000 0.00845 0.00849 2.04474 A23 2.10608 0.00026 0.00000 -0.00139 -0.00169 2.10439 A24 2.05547 0.00079 0.00000 0.00758 0.00805 2.06353 A25 2.10614 -0.00091 0.00000 -0.00626 -0.00642 2.09971 A26 2.10398 -0.00017 0.00000 -0.00289 -0.00301 2.10097 A27 2.06252 -0.00015 0.00000 0.00550 0.00563 2.06816 A28 2.10258 0.00046 0.00000 -0.00073 -0.00077 2.10181 A29 1.46985 -0.00075 0.00000 0.02278 0.02293 1.49278 A30 2.19298 0.00071 0.00000 0.00728 0.00699 2.19997 A31 2.11366 -0.00128 0.00000 -0.01896 -0.01884 2.09482 A32 2.07440 0.00083 0.00000 0.01400 0.01283 2.08724 A33 2.04580 0.00038 0.00000 -0.00984 -0.00988 2.03591 A34 1.97975 -0.00056 0.00000 -0.00395 -0.00416 1.97559 A35 1.92560 0.00057 0.00000 -0.00555 -0.00536 1.92024 A36 1.86666 0.00084 0.00000 0.00402 0.00395 1.87061 A37 1.92491 0.00039 0.00000 0.00078 0.00079 1.92570 A38 1.90093 -0.00108 0.00000 0.00201 0.00208 1.90301 A39 1.86113 -0.00016 0.00000 0.00337 0.00335 1.86448 A40 1.97919 -0.00057 0.00000 0.00915 0.00991 1.98910 A41 1.91541 0.00098 0.00000 0.00642 0.00607 1.92148 A42 1.87575 0.00018 0.00000 -0.00052 -0.00058 1.87518 A43 1.92789 0.00009 0.00000 -0.00783 -0.00801 1.91988 A44 1.89741 -0.00055 0.00000 -0.00572 -0.00606 1.89135 A45 1.86379 -0.00013 0.00000 -0.00212 -0.00205 1.86174 D1 2.76556 0.00016 0.00000 -0.05132 -0.05084 2.71471 D2 0.02639 -0.00032 0.00000 -0.03160 -0.03165 -0.00526 D3 -0.36684 0.00002 0.00000 -0.05673 -0.05636 -0.42319 D4 -3.10601 -0.00045 0.00000 -0.03701 -0.03716 3.14002 D5 -0.04605 0.00049 0.00000 0.04109 0.04127 -0.00478 D6 3.08829 0.00060 0.00000 0.04533 0.04561 3.13390 D7 -0.03152 0.00028 0.00000 0.01568 0.01551 -0.01602 D8 -2.75687 0.00045 0.00000 0.03236 0.03226 -2.72461 D9 3.09946 0.00018 0.00000 0.04013 0.04008 3.13954 D10 0.37412 0.00035 0.00000 0.05682 0.05683 0.43094 D11 0.04788 -0.00047 0.00000 -0.03513 -0.03521 0.01268 D12 -3.08529 -0.00039 0.00000 -0.05458 -0.05464 -3.13993 D13 1.74843 -0.00136 0.00000 0.01893 0.01918 1.76761 D14 1.36840 -0.00140 0.00000 0.03824 0.03914 1.40754 D15 -1.87820 -0.00086 0.00000 -0.01165 -0.01125 -1.88945 D16 -2.25823 -0.00090 0.00000 0.00767 0.00871 -2.24952 D17 0.00302 0.00002 0.00000 0.00945 0.00957 0.01259 D18 2.68981 0.00050 0.00000 0.01112 0.01167 2.70148 D19 -2.70975 -0.00022 0.00000 0.03963 0.03977 -2.66999 D20 -0.02297 0.00026 0.00000 0.04129 0.04187 0.01890 D21 1.94471 -0.00015 0.00000 -0.04528 -0.04548 1.89923 D22 -0.17795 -0.00085 0.00000 -0.08320 -0.08283 -0.26078 D23 -1.76129 0.00154 0.00000 0.04879 0.04877 -1.71253 D24 -1.37834 0.00109 0.00000 0.04438 0.04422 -1.33412 D25 1.88927 0.00121 0.00000 0.05489 0.05480 1.94408 D26 2.27223 0.00076 0.00000 0.05048 0.05026 2.32249 D27 -1.94237 0.00086 0.00000 -0.02082 -0.02254 -1.96491 D28 0.20228 0.00146 0.00000 -0.07809 -0.07570 0.12658 D29 -1.31845 0.00005 0.00000 -0.04516 -0.04452 -1.36296 D30 1.63617 0.00082 0.00000 -0.04623 -0.04553 1.59064 D31 -0.04971 -0.00056 0.00000 -0.03748 -0.03760 -0.08731 D32 2.90491 0.00021 0.00000 -0.03855 -0.03862 2.86629 D33 2.67522 0.00044 0.00000 0.04572 0.04579 2.72101 D34 -0.65335 0.00120 0.00000 0.04465 0.04477 -0.60858 D35 -1.25313 -0.00099 0.00000 0.07043 0.06987 -1.18327 D36 0.91204 -0.00054 0.00000 0.07174 0.07130 0.98335 D37 2.93253 -0.00008 0.00000 0.07231 0.07174 3.00426 D38 0.63396 -0.00183 0.00000 -0.05690 -0.05700 0.57696 D39 2.79914 -0.00138 0.00000 -0.05559 -0.05556 2.74357 D40 -1.46357 -0.00092 0.00000 -0.05503 -0.05513 -1.51869 D41 -2.90676 -0.00122 0.00000 0.02132 0.02161 -2.88515 D42 -0.74159 -0.00076 0.00000 0.02264 0.02305 -0.71854 D43 1.27890 -0.00031 0.00000 0.02320 0.02348 1.30238 D44 -2.95264 -0.00136 0.00000 -0.00892 -0.00873 -2.96138 D45 0.01015 -0.00048 0.00000 0.00283 0.00322 0.01338 D46 0.00197 -0.00047 0.00000 -0.00944 -0.00923 -0.00725 D47 2.96477 0.00042 0.00000 0.00231 0.00273 2.96750 D48 -1.60049 -0.00189 0.00000 -0.06588 -0.06631 -1.66681 D49 -2.85283 -0.00140 0.00000 -0.09031 -0.09015 -2.94298 D50 0.63018 -0.00126 0.00000 -0.03900 -0.03895 0.59124 D51 1.36245 -0.00107 0.00000 -0.05436 -0.05459 1.30786 D52 0.11012 -0.00059 0.00000 -0.07879 -0.07842 0.03169 D53 -2.69006 -0.00044 0.00000 -0.02749 -0.02722 -2.71728 D54 1.23312 0.00128 0.00000 0.07609 0.07613 1.30925 D55 -0.93640 0.00073 0.00000 0.08231 0.08227 -0.85413 D56 -2.95399 0.00016 0.00000 0.07894 0.07888 -2.87511 D57 -0.59407 0.00108 0.00000 0.02525 0.02525 -0.56882 D58 -2.76359 0.00053 0.00000 0.03148 0.03139 -2.73220 D59 1.50200 -0.00003 0.00000 0.02810 0.02800 1.53000 D60 2.87576 0.00155 0.00000 0.07660 0.07671 2.95247 D61 0.70624 0.00100 0.00000 0.08282 0.08286 0.78910 D62 -1.31135 0.00043 0.00000 0.07945 0.07947 -1.23189 D63 -0.02257 0.00014 0.00000 0.02078 0.02049 -0.00208 D64 -2.18094 -0.00080 0.00000 0.01160 0.01138 -2.16955 D65 2.06261 -0.00037 0.00000 0.02198 0.02184 2.08445 D66 2.14732 0.00079 0.00000 0.01112 0.01098 2.15830 D67 -0.01104 -0.00015 0.00000 0.00195 0.00188 -0.00917 D68 -2.05068 0.00028 0.00000 0.01233 0.01233 -2.03835 D69 -2.09907 0.00018 0.00000 0.01682 0.01672 -2.08235 D70 2.02575 -0.00076 0.00000 0.00765 0.00761 2.03336 D71 -0.01388 -0.00033 0.00000 0.01803 0.01807 0.00418 Item Value Threshold Converged? Maximum Force 0.007446 0.000450 NO RMS Force 0.001384 0.000300 NO Maximum Displacement 0.192317 0.001800 NO RMS Displacement 0.046739 0.001200 NO Predicted change in Energy=-2.974232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183878 1.341160 1.135469 2 6 0 0.225379 1.307626 -1.145214 3 6 0 1.053213 0.199706 0.736511 4 1 0 1.824690 -0.174549 1.413636 5 6 0 1.067912 0.175083 -0.679207 6 1 0 1.860875 -0.244364 -1.295875 7 8 0 -0.298443 1.980796 -0.023894 8 8 0 -0.176554 1.815557 2.200219 9 8 0 -0.100988 1.746198 -2.236334 10 6 0 -0.192399 -1.473117 -1.378806 11 6 0 0.591178 -2.423466 -0.726743 12 1 0 -0.056457 -1.264932 -2.446858 13 1 0 1.305603 -3.041093 -1.290012 14 6 0 0.615501 -2.414183 0.674146 15 1 0 1.344327 -3.029327 1.221801 16 6 0 -0.155244 -1.468547 1.345808 17 1 0 -0.016010 -1.311383 2.428820 18 6 0 -1.470407 -1.039428 0.767580 19 6 0 -1.486574 -1.045196 -0.758301 20 1 0 -1.782874 -0.032103 -1.143319 21 1 0 -2.279674 -1.765616 -1.101725 22 1 0 -1.748586 -0.022934 1.157151 23 1 0 -2.248967 -1.756849 1.145147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.281307 0.000000 3 C 1.489237 2.335313 0.000000 4 H 2.251002 3.361897 1.092585 0.000000 5 C 2.331159 1.486499 1.416009 2.252765 0.000000 6 H 3.352258 2.259694 2.231615 2.710652 1.088578 7 O 1.409217 1.408866 2.361667 3.349582 2.357321 8 O 1.220105 3.407560 2.503147 2.929882 3.539908 9 O 3.407970 1.220411 3.544238 4.551899 2.501874 10 C 3.792535 2.821637 2.970598 3.681394 2.189609 11 C 4.219731 3.772264 3.039016 3.340719 2.642346 12 H 4.436501 2.896854 3.675645 4.430696 2.542132 13 H 5.132773 4.483214 3.830571 3.974449 3.282281 14 C 3.808112 4.161025 2.651018 2.650461 2.956440 15 H 4.522748 5.065961 3.278247 2.901260 3.736105 16 C 2.837904 3.749294 2.148181 2.366257 2.880681 17 H 2.957819 4.437476 2.508094 2.389804 3.611690 18 C 2.922190 3.470321 2.811596 3.467429 3.164063 19 C 3.474401 2.935345 3.199181 4.054602 2.832090 20 H 3.308600 2.414116 3.410408 4.424118 2.895739 21 H 4.552602 3.965098 4.283660 5.069945 3.892450 22 H 2.365510 3.311768 2.841933 3.585676 3.368098 23 H 3.939097 4.556221 3.859985 4.378406 4.249979 6 7 8 9 10 6 H 0.000000 7 O 3.351406 0.000000 8 O 4.540601 2.233572 0.000000 9 O 2.948848 2.233587 4.437739 0.000000 10 C 2.394294 3.711677 4.860561 3.332822 0.000000 11 C 2.585445 4.547850 5.208247 4.488213 1.393679 12 H 2.458146 4.057593 5.576662 3.018809 1.096611 13 H 2.851325 5.421751 6.161619 5.078600 2.170355 14 C 3.184345 4.542950 4.565846 5.127672 2.398524 15 H 3.789661 5.417728 5.171390 6.070689 3.398010 16 C 3.541448 3.714103 3.393496 4.813448 2.724872 17 H 4.305180 4.115096 3.139392 5.578502 3.815140 18 C 3.998426 3.334918 3.446367 4.319551 2.535422 19 C 3.483637 3.332811 4.318900 3.449103 1.497676 20 H 3.653113 2.740147 4.144075 2.680630 2.159071 21 H 4.415433 4.372939 5.305728 4.285657 2.125805 22 H 4.369734 2.740933 2.634260 4.166551 3.309959 23 H 5.013681 4.375065 4.262647 5.321613 3.268076 11 12 13 14 15 11 C 0.000000 12 H 2.172655 0.000000 13 H 1.099608 2.519573 0.000000 14 C 1.401131 3.393077 2.174206 0.000000 15 H 2.175115 4.305153 2.512139 1.099779 0.000000 16 C 2.400934 3.799413 3.399195 1.392626 2.167977 17 H 3.400439 4.876068 4.309092 2.166531 2.501748 18 C 2.898050 3.518909 3.993317 2.499939 3.476886 19 C 2.493527 2.223678 3.473121 2.888728 3.983915 20 H 3.395331 2.489899 4.314421 3.837928 4.935233 21 H 2.969035 2.646274 3.810053 3.457802 4.486548 22 H 3.845270 4.170700 4.942263 3.397098 4.313779 23 H 3.466233 4.236931 4.496026 2.976426 3.812720 16 17 18 19 20 16 C 0.000000 17 H 1.103178 0.000000 18 C 1.499381 2.224624 0.000000 19 C 2.525656 3.520107 1.525977 0.000000 20 H 3.302772 4.185516 2.182630 1.123561 0.000000 21 H 3.254516 4.218442 2.162537 1.125146 1.803777 22 H 2.159659 2.505806 1.123570 2.186921 2.300743 23 H 2.122983 2.613878 1.124013 2.170439 2.903286 21 22 23 21 H 0.000000 22 H 2.901985 0.000000 23 H 2.247099 1.804712 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 1.466266 1.105910 0.235771 2 6 0 1.380442 -1.173700 0.255137 3 6 0 0.315596 0.724818 1.100961 4 1 0 -0.043367 1.402835 1.878895 5 6 0 0.258520 -0.690040 1.101920 6 1 0 -0.175292 -1.304586 1.888777 7 8 0 2.079363 -0.063083 -0.257644 8 8 0 1.965100 2.162948 -0.114217 9 8 0 1.794025 -2.271373 -0.081710 10 6 0 -1.404747 -1.339416 -0.165455 11 6 0 -2.340233 -0.673362 0.624216 12 1 0 -1.221158 -2.413228 -0.039839 13 1 0 -2.970914 -1.229222 1.333017 14 6 0 -2.298849 0.726644 0.662132 15 1 0 -2.901588 1.281167 1.396110 16 6 0 -1.337736 1.383890 -0.101868 17 1 0 -1.155845 2.461613 0.047899 18 6 0 -0.921423 0.808752 -1.422491 19 6 0 -0.962162 -0.716367 -1.453462 20 1 0 0.041965 -1.121620 -1.753277 21 1 0 -1.689928 -1.035479 -2.250004 22 1 0 0.103852 1.177594 -1.696670 23 1 0 -1.629669 1.210198 -2.197498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212077 0.8826432 0.6749620 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7095931533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 0.001328 0.006689 0.020462 Ang= 2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492807731993E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001633900 0.000108887 -0.000918990 2 6 0.001010702 -0.001771936 0.000622632 3 6 -0.001873272 -0.001249185 -0.010060383 4 1 0.001976038 0.001981565 -0.001732968 5 6 0.001910151 0.002310305 0.009877190 6 1 0.002506462 0.001618517 -0.001877314 7 8 -0.000564973 0.000872428 0.000684134 8 8 -0.000095473 0.000464228 0.000710855 9 8 0.000263920 0.000569638 -0.000530563 10 6 -0.004850222 0.000631777 0.011409589 11 6 0.000404796 0.002548284 0.002193718 12 1 -0.002201843 -0.001095727 -0.003280741 13 1 0.000026581 -0.000250502 0.000369889 14 6 -0.001248127 -0.001275869 -0.003291418 15 1 0.000073261 -0.000226494 -0.000629764 16 6 -0.007104119 0.000991128 -0.001386386 17 1 -0.002530913 -0.000705173 -0.000331294 18 6 0.008311165 -0.002823480 0.000077438 19 6 0.003905726 -0.001533141 -0.000616512 20 1 -0.000073423 -0.000250545 0.000001763 21 1 0.000093109 -0.000034176 -0.001274577 22 1 -0.000902720 -0.000822336 -0.000397736 23 1 -0.000670728 -0.000058194 0.000381438 ------------------------------------------------------------------- Cartesian Forces: Max 0.011409589 RMS 0.002957544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008929371 RMS 0.001506004 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11203 0.00078 0.00150 0.00324 0.00699 Eigenvalues --- 0.00809 0.01021 0.01083 0.01347 0.01732 Eigenvalues --- 0.01873 0.02429 0.02633 0.02893 0.03137 Eigenvalues --- 0.03409 0.03737 0.03975 0.04133 0.04518 Eigenvalues --- 0.04758 0.05665 0.05716 0.05807 0.05943 Eigenvalues --- 0.06246 0.06505 0.06579 0.07272 0.08479 Eigenvalues --- 0.09337 0.10715 0.11097 0.11767 0.16344 Eigenvalues --- 0.16488 0.18889 0.19368 0.20940 0.21391 Eigenvalues --- 0.23955 0.24729 0.26400 0.28857 0.31061 Eigenvalues --- 0.33034 0.34623 0.35871 0.37686 0.38351 Eigenvalues --- 0.41693 0.42912 0.43390 0.43652 0.43763 Eigenvalues --- 0.52139 0.59238 0.63851 0.79105 1.02886 Eigenvalues --- 1.03140 1.05399 1.28751 Eigenvectors required to have negative eigenvalues: A15 A10 R8 R12 A16 1 -0.30839 -0.26893 0.26458 -0.23887 -0.23624 A11 D15 D16 D26 D25 1 -0.21499 -0.20059 -0.19784 0.18978 0.18522 RFO step: Lambda0=1.505405056D-04 Lambda=-3.64037434D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.03987011 RMS(Int)= 0.00075530 Iteration 2 RMS(Cart)= 0.00093356 RMS(Int)= 0.00034795 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00034795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81425 -0.00013 0.00000 0.00442 0.00474 2.81899 R2 2.66303 -0.00078 0.00000 -0.00159 -0.00162 2.66141 R3 2.30566 0.00083 0.00000 0.00074 0.00074 2.30640 R4 2.80908 -0.00068 0.00000 -0.00058 -0.00077 2.80831 R5 2.66237 0.00029 0.00000 0.00090 0.00056 2.66293 R6 2.30624 0.00061 0.00000 0.00088 0.00088 2.30713 R7 2.06469 -0.00055 0.00000 0.00350 0.00363 2.06831 R8 2.67587 -0.00893 0.00000 -0.01742 -0.01704 2.65883 R9 4.47158 0.00151 0.00000 0.10219 0.10179 4.57337 R10 4.51608 0.00269 0.00000 0.17530 0.17559 4.69166 R11 2.05712 -0.00001 0.00000 0.00812 0.00819 2.06530 R12 4.52456 0.00250 0.00000 0.09080 0.09040 4.61496 R13 4.64522 0.00186 0.00000 0.14724 0.14775 4.79297 R14 2.63367 -0.00218 0.00000 -0.00490 -0.00492 2.62875 R15 2.07230 0.00250 0.00000 0.00854 0.00848 2.08077 R16 2.83020 -0.00662 0.00000 -0.03265 -0.03270 2.79750 R17 2.07796 -0.00003 0.00000 0.00090 0.00090 2.07886 R18 2.64775 -0.00486 0.00000 -0.00018 -0.00017 2.64758 R19 2.07828 -0.00014 0.00000 0.00028 0.00028 2.07856 R20 2.63168 -0.00028 0.00000 -0.00154 -0.00151 2.63017 R21 2.08470 -0.00139 0.00000 -0.00486 -0.00484 2.07986 R22 2.83342 -0.00730 0.00000 -0.03382 -0.03390 2.79952 R23 2.88368 -0.00280 0.00000 0.01051 0.01035 2.89403 R24 2.12324 -0.00066 0.00000 -0.00008 -0.00008 2.12316 R25 2.12408 0.00063 0.00000 0.00589 0.00589 2.12997 R26 2.12322 -0.00021 0.00000 0.00039 0.00039 2.12361 R27 2.12622 0.00035 0.00000 0.00484 0.00484 2.13106 A1 1.90423 -0.00021 0.00000 0.00127 0.00171 1.90595 A2 2.35215 0.00014 0.00000 -0.00270 -0.00295 2.34921 A3 2.02679 0.00008 0.00000 0.00146 0.00122 2.02801 A4 1.90209 0.00026 0.00000 0.00170 0.00140 1.90348 A5 2.35413 -0.00009 0.00000 0.00018 0.00033 2.35446 A6 2.02689 -0.00016 0.00000 -0.00189 -0.00174 2.02515 A7 2.10448 -0.00175 0.00000 -0.01384 -0.01582 2.08866 A8 1.86213 0.00143 0.00000 0.00037 -0.00060 1.86153 A9 2.22224 0.00005 0.00000 -0.02751 -0.02930 2.19293 A10 1.13595 0.00230 0.00000 -0.03277 -0.03352 1.10243 A11 1.45288 0.00141 0.00000 -0.04490 -0.04492 1.40795 A12 1.86952 0.00062 0.00000 0.00249 0.00299 1.87250 A13 2.12804 -0.00215 0.00000 -0.02407 -0.02410 2.10394 A14 2.19030 0.00169 0.00000 0.02566 0.02526 2.21557 A15 1.15128 0.00078 0.00000 -0.01409 -0.01447 1.13680 A16 1.42735 0.00046 0.00000 -0.02280 -0.02249 1.40487 A17 1.88668 -0.00209 0.00000 -0.00535 -0.00559 1.88109 A18 1.42184 -0.00085 0.00000 -0.04200 -0.04226 1.37957 A19 2.18960 0.00245 0.00000 0.03496 0.03509 2.22469 A20 2.11232 0.00023 0.00000 0.00424 0.00393 2.11625 A21 2.07925 0.00083 0.00000 0.02439 0.02451 2.10377 A22 2.04474 -0.00134 0.00000 -0.03559 -0.03553 2.00921 A23 2.10439 0.00060 0.00000 0.00292 0.00298 2.10738 A24 2.06353 -0.00038 0.00000 -0.00161 -0.00179 2.06174 A25 2.09971 -0.00013 0.00000 0.00010 0.00016 2.09988 A26 2.10097 -0.00022 0.00000 -0.00623 -0.00628 2.09468 A27 2.06816 -0.00105 0.00000 -0.01076 -0.01098 2.05718 A28 2.10181 0.00122 0.00000 0.01310 0.01304 2.11485 A29 1.49278 -0.00131 0.00000 -0.03552 -0.03553 1.45725 A30 2.19997 0.00094 0.00000 0.01325 0.01305 2.21302 A31 2.09482 0.00091 0.00000 0.01346 0.01327 2.10809 A32 2.08724 0.00036 0.00000 0.01076 0.01090 2.09814 A33 2.03591 -0.00129 0.00000 -0.02906 -0.02903 2.00688 A34 1.97559 0.00022 0.00000 0.00833 0.00812 1.98372 A35 1.92024 0.00076 0.00000 0.01290 0.01307 1.93331 A36 1.87061 -0.00028 0.00000 0.00693 0.00692 1.87753 A37 1.92570 -0.00102 0.00000 -0.01533 -0.01553 1.91018 A38 1.90301 0.00062 0.00000 -0.00253 -0.00238 1.90063 A39 1.86448 -0.00032 0.00000 -0.01095 -0.01110 1.85338 A40 1.98910 -0.00060 0.00000 -0.01450 -0.01463 1.97447 A41 1.92148 0.00020 0.00000 0.00998 0.01001 1.93149 A42 1.87518 -0.00044 0.00000 -0.00872 -0.00854 1.86663 A43 1.91988 0.00007 0.00000 0.00282 0.00277 1.92265 A44 1.89135 0.00108 0.00000 0.01622 0.01630 1.90766 A45 1.86174 -0.00028 0.00000 -0.00548 -0.00553 1.85620 D1 2.71471 -0.00004 0.00000 -0.09759 -0.09798 2.61673 D2 -0.00526 0.00040 0.00000 -0.00517 -0.00515 -0.01041 D3 -0.42319 -0.00006 0.00000 -0.10930 -0.10957 -0.53276 D4 3.14002 0.00037 0.00000 -0.01688 -0.01674 3.12328 D5 -0.00478 -0.00005 0.00000 0.02380 0.02371 0.01893 D6 3.13390 -0.00003 0.00000 0.03305 0.03290 -3.11639 D7 -0.01602 0.00056 0.00000 0.02960 0.02967 0.01365 D8 -2.72461 -0.00035 0.00000 0.01297 0.01309 -2.71152 D9 3.13954 0.00004 0.00000 0.03092 0.03095 -3.11269 D10 0.43094 -0.00087 0.00000 0.01429 0.01437 0.44532 D11 0.01268 -0.00033 0.00000 -0.03289 -0.03279 -0.02011 D12 -3.13993 0.00008 0.00000 -0.03392 -0.03379 3.10947 D13 1.76761 0.00084 0.00000 0.04126 0.04072 1.80833 D14 1.40754 0.00096 0.00000 0.04860 0.04821 1.45574 D15 -1.88945 0.00050 0.00000 -0.06354 -0.06265 -1.95210 D16 -2.24952 0.00063 0.00000 -0.05620 -0.05517 -2.30469 D17 0.01259 -0.00057 0.00000 -0.01449 -0.01451 -0.00192 D18 2.70148 -0.00085 0.00000 -0.01318 -0.01279 2.68869 D19 -2.66999 0.00044 0.00000 0.08102 0.08049 -2.58949 D20 0.01890 0.00017 0.00000 0.08233 0.08221 0.10111 D21 1.89923 -0.00005 0.00000 -0.00647 -0.00703 1.89220 D22 -0.26078 0.00019 0.00000 0.00361 0.00315 -0.25763 D23 -1.71253 -0.00153 0.00000 -0.01542 -0.01533 -1.72785 D24 -1.33412 -0.00089 0.00000 -0.02071 -0.02102 -1.35513 D25 1.94408 -0.00207 0.00000 -0.02586 -0.02599 1.91808 D26 2.32249 -0.00143 0.00000 -0.03115 -0.03168 2.29080 D27 -1.96491 -0.00079 0.00000 -0.00025 0.00052 -1.96439 D28 0.12658 0.00021 0.00000 0.00760 0.00767 0.13425 D29 -1.36296 0.00147 0.00000 0.03406 0.03393 -1.32904 D30 1.59064 0.00201 0.00000 0.04250 0.04225 1.63288 D31 -0.08731 0.00016 0.00000 0.04297 0.04300 -0.04432 D32 2.86629 0.00069 0.00000 0.05141 0.05132 2.91760 D33 2.72101 -0.00107 0.00000 0.01231 0.01240 2.73341 D34 -0.60858 -0.00054 0.00000 0.02076 0.02072 -0.58786 D35 -1.18327 -0.00027 0.00000 -0.00862 -0.00853 -1.19180 D36 0.98335 -0.00048 0.00000 -0.00784 -0.00797 0.97537 D37 3.00426 -0.00095 0.00000 -0.01397 -0.01411 2.99015 D38 0.57696 0.00094 0.00000 -0.02317 -0.02299 0.55396 D39 2.74357 0.00074 0.00000 -0.02238 -0.02244 2.72113 D40 -1.51869 0.00027 0.00000 -0.02851 -0.02858 -1.54727 D41 -2.88515 0.00004 0.00000 -0.04566 -0.04518 -2.93033 D42 -0.71854 -0.00016 0.00000 -0.04487 -0.04462 -0.76316 D43 1.30238 -0.00064 0.00000 -0.05100 -0.05076 1.25162 D44 -2.96138 -0.00013 0.00000 0.01491 0.01498 -2.94640 D45 0.01338 -0.00032 0.00000 -0.01006 -0.00987 0.00351 D46 -0.00725 0.00048 0.00000 0.02365 0.02358 0.01632 D47 2.96750 0.00029 0.00000 -0.00132 -0.00127 2.96623 D48 -1.66681 0.00031 0.00000 -0.00234 -0.00199 -1.66879 D49 -2.94298 0.00037 0.00000 -0.02663 -0.02650 -2.96948 D50 0.59124 0.00070 0.00000 -0.00624 -0.00610 0.58514 D51 1.30786 -0.00002 0.00000 -0.02923 -0.02908 1.27878 D52 0.03169 0.00004 0.00000 -0.05352 -0.05359 -0.02190 D53 -2.71728 0.00037 0.00000 -0.03313 -0.03319 -2.75047 D54 1.30925 -0.00144 0.00000 -0.03181 -0.03217 1.27708 D55 -0.85413 -0.00085 0.00000 -0.02764 -0.02780 -0.88193 D56 -2.87511 -0.00071 0.00000 -0.02521 -0.02538 -2.90049 D57 -0.56882 -0.00061 0.00000 -0.00008 -0.00023 -0.56905 D58 -2.73220 -0.00002 0.00000 0.00410 0.00413 -2.72806 D59 1.53000 0.00012 0.00000 0.00652 0.00656 1.53656 D60 2.95247 -0.00076 0.00000 0.01065 0.01033 2.96280 D61 0.78910 -0.00017 0.00000 0.01482 0.01469 0.80379 D62 -1.23189 -0.00003 0.00000 0.01725 0.01712 -1.21477 D63 -0.00208 -0.00014 0.00000 0.01309 0.01305 0.01097 D64 -2.16955 0.00000 0.00000 0.00844 0.00854 -2.16102 D65 2.08445 -0.00032 0.00000 0.00422 0.00423 2.08868 D66 2.15830 0.00025 0.00000 0.02441 0.02421 2.18251 D67 -0.00917 0.00039 0.00000 0.01976 0.01969 0.01053 D68 -2.03835 0.00007 0.00000 0.01554 0.01539 -2.02296 D69 -2.08235 -0.00035 0.00000 0.00081 0.00075 -2.08160 D70 2.03336 -0.00022 0.00000 -0.00384 -0.00377 2.02959 D71 0.00418 -0.00054 0.00000 -0.00806 -0.00808 -0.00389 Item Value Threshold Converged? Maximum Force 0.008929 0.000450 NO RMS Force 0.001506 0.000300 NO Maximum Displacement 0.156651 0.001800 NO RMS Displacement 0.039840 0.001200 NO Predicted change in Energy=-1.941615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205245 1.349853 1.119380 2 6 0 0.288442 1.325311 -1.155188 3 6 0 1.048399 0.182974 0.728495 4 1 0 1.845456 -0.157613 1.396805 5 6 0 1.097552 0.173907 -0.677610 6 1 0 1.886880 -0.248398 -1.304565 7 8 0 -0.221716 2.022554 -0.041936 8 8 0 -0.176825 1.813447 2.181789 9 8 0 -0.022992 1.764223 -2.251048 10 6 0 -0.228386 -1.467824 -1.356168 11 6 0 0.594141 -2.392035 -0.720267 12 1 0 -0.139352 -1.271731 -2.435999 13 1 0 1.327004 -2.979959 -1.292492 14 6 0 0.621504 -2.398089 0.680493 15 1 0 1.387664 -2.980237 1.213359 16 6 0 -0.181145 -1.479644 1.350857 17 1 0 -0.080125 -1.330171 2.436586 18 6 0 -1.489424 -1.078787 0.783065 19 6 0 -1.516054 -1.063298 -0.748078 20 1 0 -1.829221 -0.050068 -1.119756 21 1 0 -2.295738 -1.790906 -1.114690 22 1 0 -1.801319 -0.072226 1.172773 23 1 0 -2.260609 -1.812242 1.154196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.276222 0.000000 3 C 1.491746 2.330393 0.000000 4 H 2.244930 3.337068 1.094504 0.000000 5 C 2.325561 1.486093 1.406992 2.229901 0.000000 6 H 3.355267 2.248083 2.241086 2.703212 1.092910 7 O 1.408360 1.409162 2.364489 3.331111 2.358399 8 O 1.220496 3.404434 2.504332 2.931024 3.533878 9 O 3.403466 1.220878 3.539195 4.526741 2.502086 10 C 3.775669 2.847649 2.949768 3.687321 2.216716 11 C 4.187751 3.755166 2.989303 3.322713 2.615205 12 H 4.430820 2.927134 3.679802 4.457703 2.590702 13 H 5.081609 4.430894 3.763796 3.932779 3.221428 14 C 3.796441 4.164657 2.616569 2.651584 2.947241 15 H 4.489613 5.035479 3.218090 2.865386 3.688977 16 C 2.865123 3.790587 2.159493 2.420122 2.912726 17 H 2.999833 4.481995 2.545732 2.482721 3.653408 18 C 2.980486 3.563331 2.834707 3.513782 3.224167 19 C 3.503364 3.021158 3.210900 4.089075 2.892503 20 H 3.333550 2.525356 3.427978 4.455098 2.968444 21 H 4.594600 4.048511 4.298463 5.111237 3.945370 22 H 2.459971 3.426313 2.895411 3.654648 3.447891 23 H 4.010048 4.655658 3.887369 4.433557 4.310167 6 7 8 9 10 6 H 0.000000 7 O 3.346286 0.000000 8 O 4.545850 2.233987 0.000000 9 O 2.931567 2.233025 4.435779 0.000000 10 C 2.442132 3.729609 4.825613 3.359929 0.000000 11 C 2.570555 4.540302 5.167436 4.471982 1.391074 12 H 2.536330 4.073160 5.553710 3.043807 1.101097 13 H 2.788374 5.384010 6.108099 5.024797 2.170218 14 C 3.187916 4.557961 4.541834 5.131681 2.394931 15 H 3.748613 5.403128 5.134675 6.041686 3.391384 16 C 3.583847 3.769205 3.396308 4.849888 2.707464 17 H 4.362976 4.171797 3.155409 5.617158 3.798147 18 C 4.055511 3.450511 3.470498 4.408966 2.513541 19 C 3.543120 3.420003 4.318948 3.533133 1.480373 20 H 3.725976 2.835758 4.135613 2.798918 2.151418 21 H 4.462026 4.471559 5.324277 4.369855 2.106333 22 H 4.446465 2.891153 2.685676 4.272885 3.288975 23 H 5.068804 4.504828 4.306242 5.421597 3.248150 11 12 13 14 15 11 C 0.000000 12 H 2.176426 0.000000 13 H 1.100085 2.525046 0.000000 14 C 1.401040 3.400016 2.174621 0.000000 15 H 2.171306 4.309129 2.506585 1.099929 0.000000 16 C 2.392296 3.792790 3.393046 1.391824 2.175281 17 H 3.398222 4.873296 4.313681 2.171773 2.524561 18 C 2.885458 3.496040 3.981791 2.491404 3.475385 19 C 2.493840 2.188111 3.471737 2.896832 3.994180 20 H 3.393683 2.465890 4.309973 3.841895 4.937375 21 H 2.977973 2.581744 3.817031 3.478743 4.516832 22 H 3.834494 4.150203 4.931415 3.394415 4.315993 23 H 3.464010 4.204923 4.496756 2.978957 3.831137 16 17 18 19 20 16 C 0.000000 17 H 1.100615 0.000000 18 C 1.481441 2.187109 0.000000 19 C 2.522074 3.503598 1.531453 0.000000 20 H 3.296024 4.164801 2.189624 1.123767 0.000000 21 H 3.263022 4.211030 2.181452 1.127708 1.802272 22 H 2.153487 2.478338 1.123529 2.180199 2.292806 23 H 2.115058 2.575156 1.127129 2.175758 2.908987 21 22 23 21 H 0.000000 22 H 2.903584 0.000000 23 H 2.269257 1.799708 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 1.441893 1.132707 0.229552 2 6 0 1.439215 -1.143500 0.237323 3 6 0 0.303517 0.702989 1.092540 4 1 0 -0.019341 1.341221 1.921010 5 6 0 0.307895 -0.703994 1.094892 6 1 0 -0.085808 -1.360777 1.874691 7 8 0 2.111729 -0.007358 -0.255267 8 8 0 1.885042 2.211566 -0.130021 9 8 0 1.878185 -2.224203 -0.123135 10 6 0 -1.366005 -1.353769 -0.204985 11 6 0 -2.271196 -0.754320 0.664714 12 1 0 -1.158182 -2.434046 -0.157813 13 1 0 -2.832559 -1.356107 1.394722 14 6 0 -2.288409 0.644640 0.739062 15 1 0 -2.852462 1.146237 1.539118 16 6 0 -1.399555 1.349965 -0.066934 17 1 0 -1.256472 2.433117 0.065969 18 6 0 -1.032244 0.829724 -1.404506 19 6 0 -1.004465 -0.699477 -1.482755 20 1 0 0.002323 -1.050911 -1.837332 21 1 0 -1.751378 -1.046922 -2.252905 22 1 0 -0.038586 1.239116 -1.732161 23 1 0 -1.791051 1.219243 -2.141328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2147856 0.8731508 0.6727998 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8034226633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.009130 -0.009930 -0.015152 Ang= -2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496961403599E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001374568 -0.001497733 0.001543814 2 6 -0.001959010 -0.001343807 -0.001655255 3 6 0.005442024 0.006277993 -0.003787578 4 1 -0.001674663 -0.001395604 0.000028586 5 6 0.000725484 0.002352376 0.001145255 6 1 -0.000450777 0.000421434 0.000924457 7 8 -0.000759037 -0.000645404 0.000723533 8 8 0.000585438 0.000384220 -0.000240968 9 8 0.000843472 0.000201844 0.000339562 10 6 0.004521712 -0.004528424 -0.002753228 11 6 -0.001188797 0.001081064 -0.002126327 12 1 0.001458021 -0.000964991 -0.001228021 13 1 -0.000215931 0.000182835 0.000354366 14 6 -0.000314295 0.000648232 0.000063767 15 1 -0.001093493 -0.000267805 0.000254871 16 6 0.002007096 -0.005293221 0.003521390 17 1 0.001475186 -0.000085589 0.001707863 18 6 -0.006946796 0.002141916 -0.008923264 19 6 -0.003226421 0.000668178 0.008264394 20 1 0.000939817 0.000311686 0.000504572 21 1 -0.000042942 0.000811841 0.000957896 22 1 0.000732539 0.000325993 0.000642503 23 1 0.000515941 0.000212966 -0.000262187 ------------------------------------------------------------------- Cartesian Forces: Max 0.008923264 RMS 0.002531688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005797104 RMS 0.001205333 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 --- -0.11071 -0.00135 0.00206 0.00342 0.00767 Eigenvalues --- 0.00861 0.01024 0.01081 0.01388 0.01759 Eigenvalues --- 0.01855 0.02428 0.02636 0.02896 0.03208 Eigenvalues --- 0.03422 0.03739 0.03993 0.04133 0.04503 Eigenvalues --- 0.04745 0.05693 0.05718 0.05799 0.05983 Eigenvalues --- 0.06229 0.06475 0.06566 0.07274 0.08331 Eigenvalues --- 0.10153 0.10697 0.11217 0.11755 0.16316 Eigenvalues --- 0.16489 0.18774 0.19503 0.20974 0.21499 Eigenvalues --- 0.24109 0.24757 0.26685 0.28834 0.31008 Eigenvalues --- 0.33112 0.34582 0.35788 0.37718 0.38367 Eigenvalues --- 0.41676 0.42951 0.43385 0.43655 0.43776 Eigenvalues --- 0.52081 0.59242 0.63729 0.79063 1.02871 Eigenvalues --- 1.02949 1.05368 1.28744 Eigenvectors required to have negative eigenvalues: A15 R8 A10 R12 A16 1 -0.30302 0.26899 -0.26482 -0.24798 -0.22936 A11 D26 D25 R9 D15 1 -0.20913 0.19738 0.19359 -0.19295 -0.19103 RFO step: Lambda0=1.522050048D-04 Lambda=-2.93962784D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.05931454 RMS(Int)= 0.00193443 Iteration 2 RMS(Cart)= 0.00294206 RMS(Int)= 0.00064774 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00064773 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81899 -0.00030 0.00000 0.00011 0.00014 2.81913 R2 2.66141 0.00008 0.00000 0.00295 0.00308 2.66449 R3 2.30640 -0.00025 0.00000 -0.00047 -0.00047 2.30593 R4 2.80831 -0.00009 0.00000 -0.00303 -0.00313 2.80518 R5 2.66293 0.00081 0.00000 0.00386 0.00391 2.66684 R6 2.30713 -0.00045 0.00000 -0.00061 -0.00061 2.30651 R7 2.06831 -0.00015 0.00000 -0.00519 -0.00576 2.06255 R8 2.65883 -0.00121 0.00000 0.00258 0.00245 2.66128 R9 4.57337 0.00184 0.00000 0.14269 0.14291 4.71628 R10 4.69166 0.00097 0.00000 0.20064 0.20132 4.89299 R11 2.06530 0.00023 0.00000 -0.00823 -0.00775 2.05755 R12 4.61496 0.00099 0.00000 0.06439 0.06245 4.67741 R13 4.79297 0.00011 0.00000 0.03185 0.03257 4.82554 R14 2.62875 -0.00227 0.00000 -0.00394 -0.00396 2.62478 R15 2.08077 0.00100 0.00000 0.00322 0.00383 2.08460 R16 2.79750 0.00580 0.00000 0.01067 0.01009 2.80759 R17 2.07886 -0.00043 0.00000 0.00017 0.00017 2.07902 R18 2.64758 0.00077 0.00000 0.01165 0.01184 2.65942 R19 2.07856 -0.00050 0.00000 -0.00036 -0.00036 2.07820 R20 2.63017 -0.00070 0.00000 -0.00246 -0.00226 2.62791 R21 2.07986 0.00124 0.00000 0.00054 0.00053 2.08040 R22 2.79952 0.00553 0.00000 0.02197 0.02244 2.82196 R23 2.89403 -0.00532 0.00000 -0.00051 -0.00066 2.89337 R24 2.12316 0.00031 0.00000 -0.00004 -0.00004 2.12312 R25 2.12997 -0.00058 0.00000 -0.00406 -0.00406 2.12591 R26 2.12361 -0.00015 0.00000 0.00077 0.00077 2.12438 R27 2.13106 -0.00081 0.00000 -0.00581 -0.00581 2.12525 A1 1.90595 -0.00040 0.00000 -0.00501 -0.00506 1.90089 A2 2.34921 0.00033 0.00000 0.00346 0.00340 2.35261 A3 2.02801 0.00007 0.00000 0.00143 0.00137 2.02938 A4 1.90348 -0.00069 0.00000 -0.00155 -0.00176 1.90172 A5 2.35446 0.00019 0.00000 0.00232 0.00242 2.35688 A6 2.02515 0.00051 0.00000 -0.00067 -0.00058 2.02457 A7 2.08866 0.00036 0.00000 0.02148 0.02207 2.11073 A8 1.86153 0.00044 0.00000 0.00353 0.00342 1.86495 A9 2.19293 0.00012 0.00000 -0.03890 -0.03927 2.15367 A10 1.10243 0.00075 0.00000 -0.05349 -0.05580 1.04663 A11 1.40795 0.00123 0.00000 -0.07906 -0.07998 1.32798 A12 1.87250 0.00044 0.00000 -0.00035 -0.00016 1.87234 A13 2.10394 0.00101 0.00000 0.02515 0.02458 2.12852 A14 2.21557 -0.00122 0.00000 -0.02563 -0.02498 2.19059 A15 1.13680 0.00049 0.00000 -0.02301 -0.02401 1.11280 A16 1.40487 0.00103 0.00000 -0.00055 -0.00182 1.40305 A17 1.88109 0.00021 0.00000 0.00308 0.00309 1.88419 A18 1.37957 0.00275 0.00000 0.05036 0.05010 1.42967 A19 2.22469 -0.00330 0.00000 -0.05381 -0.05405 2.17063 A20 2.11625 -0.00113 0.00000 -0.01993 -0.02005 2.09620 A21 2.10377 -0.00113 0.00000 0.00053 0.00109 2.10486 A22 2.00921 0.00237 0.00000 0.02057 0.02027 2.02948 A23 2.10738 0.00006 0.00000 -0.00575 -0.00546 2.10192 A24 2.06174 0.00022 0.00000 0.01025 0.00974 2.07147 A25 2.09988 -0.00031 0.00000 -0.00413 -0.00396 2.09592 A26 2.09468 -0.00011 0.00000 -0.00017 -0.00005 2.09463 A27 2.05718 0.00090 0.00000 0.00332 0.00301 2.06019 A28 2.11485 -0.00082 0.00000 -0.00490 -0.00479 2.11007 A29 1.45725 0.00190 0.00000 -0.02731 -0.02738 1.42988 A30 2.21302 -0.00261 0.00000 -0.01029 -0.01189 2.20113 A31 2.10809 -0.00102 0.00000 0.00378 0.00345 2.11154 A32 2.09814 -0.00072 0.00000 -0.01441 -0.01457 2.08357 A33 2.00688 0.00201 0.00000 0.01332 0.01387 2.02075 A34 1.98372 -0.00054 0.00000 0.00236 0.00231 1.98603 A35 1.93331 -0.00069 0.00000 -0.02164 -0.02192 1.91140 A36 1.87753 0.00036 0.00000 0.00519 0.00555 1.88308 A37 1.91018 0.00105 0.00000 0.01223 0.01209 1.92226 A38 1.90063 -0.00023 0.00000 -0.00629 -0.00613 1.89450 A39 1.85338 0.00009 0.00000 0.00863 0.00863 1.86201 A40 1.97447 0.00163 0.00000 0.00813 0.00700 1.98147 A41 1.93149 -0.00095 0.00000 -0.00987 -0.00916 1.92233 A42 1.86663 0.00041 0.00000 -0.00143 -0.00147 1.86516 A43 1.92265 -0.00026 0.00000 -0.00685 -0.00702 1.91563 A44 1.90766 -0.00138 0.00000 0.00238 0.00321 1.91087 A45 1.85620 0.00049 0.00000 0.00809 0.00793 1.86413 D1 2.61673 0.00167 0.00000 -0.03561 -0.03528 2.58145 D2 -0.01041 0.00012 0.00000 0.00091 0.00115 -0.00927 D3 -0.53276 0.00139 0.00000 -0.05625 -0.05615 -0.58891 D4 3.12328 -0.00017 0.00000 -0.01972 -0.01972 3.10355 D5 0.01893 -0.00011 0.00000 0.00935 0.00934 0.02827 D6 -3.11639 0.00011 0.00000 0.02571 0.02584 -3.09055 D7 0.01365 0.00000 0.00000 0.01641 0.01673 0.03038 D8 -2.71152 -0.00017 0.00000 0.02583 0.02546 -2.68606 D9 -3.11269 -0.00041 0.00000 0.00794 0.00821 -3.10449 D10 0.44532 -0.00058 0.00000 0.01736 0.01694 0.46226 D11 -0.02011 0.00007 0.00000 -0.01578 -0.01600 -0.03610 D12 3.10947 0.00040 0.00000 -0.00907 -0.00926 3.10020 D13 1.80833 -0.00177 0.00000 -0.05388 -0.05399 1.75434 D14 1.45574 -0.00140 0.00000 -0.06099 -0.06110 1.39464 D15 -1.95210 0.00022 0.00000 -0.07928 -0.07867 -2.03078 D16 -2.30469 0.00059 0.00000 -0.08639 -0.08578 -2.39048 D17 -0.00192 -0.00007 0.00000 -0.01023 -0.01059 -0.01251 D18 2.68869 0.00084 0.00000 -0.00403 -0.00401 2.68467 D19 -2.58949 -0.00184 0.00000 0.00492 0.00316 -2.58633 D20 0.10111 -0.00093 0.00000 0.01112 0.00974 0.11086 D21 1.89220 0.00009 0.00000 0.05048 0.04927 1.94147 D22 -0.25763 0.00039 0.00000 0.09518 0.09327 -0.16437 D23 -1.72785 0.00064 0.00000 -0.00436 -0.00536 -1.73321 D24 -1.35513 0.00036 0.00000 -0.02500 -0.02698 -1.38211 D25 1.91808 -0.00016 0.00000 -0.00318 -0.00466 1.91342 D26 2.29080 -0.00043 0.00000 -0.02382 -0.02628 2.26452 D27 -1.96439 -0.00047 0.00000 0.03794 0.03960 -1.92478 D28 0.13425 -0.00051 0.00000 0.06563 0.06533 0.19957 D29 -1.32904 -0.00145 0.00000 0.00026 0.00035 -1.32868 D30 1.63288 -0.00169 0.00000 0.00224 0.00199 1.63487 D31 -0.04432 0.00021 0.00000 0.02568 0.02521 -0.01911 D32 2.91760 -0.00004 0.00000 0.02765 0.02684 2.94445 D33 2.73341 0.00104 0.00000 0.03369 0.03353 2.76694 D34 -0.58786 0.00079 0.00000 0.03566 0.03517 -0.55269 D35 -1.19180 -0.00101 0.00000 -0.08744 -0.08594 -1.27774 D36 0.97537 -0.00087 0.00000 -0.09804 -0.09706 0.87831 D37 2.99015 -0.00056 0.00000 -0.09435 -0.09320 2.89695 D38 0.55396 -0.00042 0.00000 -0.05305 -0.05294 0.50102 D39 2.72113 -0.00028 0.00000 -0.06365 -0.06406 2.65708 D40 -1.54727 0.00004 0.00000 -0.05995 -0.06020 -1.60748 D41 -2.93033 -0.00028 0.00000 -0.05330 -0.05277 -2.98310 D42 -0.76316 -0.00014 0.00000 -0.06390 -0.06388 -0.82704 D43 1.25162 0.00018 0.00000 -0.06020 -0.06003 1.19159 D44 -2.94640 0.00024 0.00000 -0.00507 -0.00491 -2.95131 D45 0.00351 -0.00003 0.00000 -0.01563 -0.01572 -0.01222 D46 0.01632 0.00003 0.00000 -0.00329 -0.00345 0.01288 D47 2.96623 -0.00024 0.00000 -0.01385 -0.01426 2.95197 D48 -1.66879 0.00186 0.00000 0.04723 0.04764 -1.62115 D49 -2.96948 0.00096 0.00000 0.02279 0.02306 -2.94641 D50 0.58514 -0.00026 0.00000 0.01217 0.01216 0.59730 D51 1.27878 0.00168 0.00000 0.03710 0.03729 1.31607 D52 -0.02190 0.00078 0.00000 0.01267 0.01271 -0.00920 D53 -2.75047 -0.00045 0.00000 0.00204 0.00180 -2.74867 D54 1.27708 0.00069 0.00000 -0.09218 -0.09241 1.18468 D55 -0.88193 0.00025 0.00000 -0.09327 -0.09307 -0.97500 D56 -2.90049 0.00031 0.00000 -0.09501 -0.09480 -2.99529 D57 -0.56905 0.00067 0.00000 -0.02945 -0.02993 -0.59898 D58 -2.72806 0.00023 0.00000 -0.03054 -0.03059 -2.75865 D59 1.53656 0.00029 0.00000 -0.03228 -0.03233 1.50424 D60 2.96280 0.00016 0.00000 -0.03780 -0.03836 2.92444 D61 0.80379 -0.00028 0.00000 -0.03889 -0.03902 0.76477 D62 -1.21477 -0.00022 0.00000 -0.04063 -0.04076 -1.25553 D63 0.01097 -0.00008 0.00000 0.04688 0.04755 0.05852 D64 -2.16102 0.00017 0.00000 0.05913 0.05983 -2.10119 D65 2.08868 0.00054 0.00000 0.05189 0.05241 2.14109 D66 2.18251 -0.00057 0.00000 0.02966 0.02977 2.21229 D67 0.01053 -0.00032 0.00000 0.04191 0.04206 0.05258 D68 -2.02296 0.00004 0.00000 0.03467 0.03464 -1.98832 D69 -2.08160 -0.00002 0.00000 0.04319 0.04333 -2.03827 D70 2.02959 0.00023 0.00000 0.05544 0.05561 2.08521 D71 -0.00389 0.00060 0.00000 0.04820 0.04820 0.04430 Item Value Threshold Converged? Maximum Force 0.005797 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.257732 0.001800 NO RMS Displacement 0.060391 0.001200 NO Predicted change in Energy=-1.441172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202109 1.282008 1.140362 2 6 0 0.212825 1.304880 -1.141276 3 6 0 1.085054 0.165340 0.694280 4 1 0 1.939486 -0.149118 1.296222 5 6 0 1.096340 0.191253 -0.713727 6 1 0 1.899359 -0.182832 -1.346755 7 8 0 -0.286623 1.959810 0.004672 8 8 0 -0.184779 1.692421 2.222435 9 8 0 -0.159377 1.748279 -2.215806 10 6 0 -0.202885 -1.489330 -1.359063 11 6 0 0.594309 -2.408250 -0.688749 12 1 0 -0.088827 -1.347752 -2.447103 13 1 0 1.330705 -3.012891 -1.238759 14 6 0 0.599573 -2.398239 0.718509 15 1 0 1.348025 -2.985694 1.269999 16 6 0 -0.187064 -1.453465 1.368472 17 1 0 -0.084551 -1.278345 2.450507 18 6 0 -1.490759 -1.045547 0.765164 19 6 0 -1.483039 -1.023988 -0.765768 20 1 0 -1.726208 0.010493 -1.132488 21 1 0 -2.289383 -1.704743 -1.154589 22 1 0 -1.790653 -0.039201 1.164662 23 1 0 -2.274255 -1.776048 1.108800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.281778 0.000000 3 C 1.491820 2.329935 0.000000 4 H 2.256300 3.322178 1.091455 0.000000 5 C 2.329601 1.484440 1.408291 2.206047 0.000000 6 H 3.348457 2.258297 2.224891 2.643497 1.088808 7 O 1.409987 1.411233 2.361604 3.327347 2.357218 8 O 1.220248 3.409227 2.505935 2.960006 3.537771 9 O 3.407630 1.220554 3.538771 4.509954 2.501478 10 C 3.753860 2.833347 2.934781 3.665578 2.220091 11 C 4.137326 3.760006 2.962594 3.294433 2.647654 12 H 4.457598 2.971975 3.679093 4.423037 2.603411 13 H 5.037867 4.461200 3.728020 3.872717 3.255322 14 C 3.725608 4.161906 2.609256 2.680982 3.000591 15 H 4.420770 5.050936 3.213973 2.897702 3.753866 16 C 2.772418 3.750628 2.166413 2.495747 2.947503 17 H 2.890339 4.434229 2.556665 2.589257 3.683287 18 C 2.902428 3.472927 2.847119 3.584995 3.226434 19 C 3.433755 2.905268 3.184547 4.090340 2.851791 20 H 3.240525 2.331387 3.356225 4.400161 2.859163 21 H 4.516084 3.913956 4.278124 5.129305 3.905416 22 H 2.391085 3.337338 2.921094 3.734077 3.451983 23 H 3.935108 4.554176 3.902021 4.520800 4.307294 6 7 8 9 10 6 H 0.000000 7 O 3.346010 0.000000 8 O 4.538648 2.236144 0.000000 9 O 2.953444 2.234158 4.438666 0.000000 10 C 2.475180 3.709899 4.790721 3.349330 0.000000 11 C 2.662445 4.509636 5.088956 4.491845 1.388976 12 H 2.553563 4.121928 5.572831 3.105460 1.103125 13 H 2.888644 5.374906 6.034610 5.083670 2.165088 14 C 3.295875 4.504164 4.428375 5.136129 2.405485 15 H 3.873940 5.360143 5.014118 6.069069 3.399470 16 C 3.652413 3.676997 3.259733 4.806139 2.727817 17 H 4.422131 4.063076 2.981194 5.562421 3.817243 18 C 4.086243 3.325727 3.365367 4.297002 2.523471 19 C 3.533511 3.305758 4.241900 3.397080 1.485711 20 H 3.637034 2.676822 4.057141 2.578456 2.149725 21 H 4.460795 4.334038 5.232053 4.193622 2.107531 22 H 4.465874 2.757486 2.587708 4.157368 3.315580 23 H 5.097758 4.373375 4.199568 5.286453 3.234676 11 12 13 14 15 11 C 0.000000 12 H 2.164056 0.000000 13 H 1.100172 2.499571 0.000000 14 C 1.407303 3.405660 2.177900 0.000000 15 H 2.176746 4.308625 2.508966 1.099739 0.000000 16 C 2.398815 3.818303 3.396039 1.390628 2.171156 17 H 3.404771 4.898104 4.315354 2.173017 2.522084 18 C 2.884152 3.517869 3.980805 2.490269 3.475302 19 C 2.497497 2.208062 3.478018 2.903260 4.000945 20 H 3.381127 2.500812 4.300797 3.825890 4.919348 21 H 3.004598 2.576913 3.850113 3.512192 4.555238 22 H 3.838694 4.201591 4.935802 3.387816 4.306300 23 H 3.443766 4.195710 4.476220 2.966198 3.822321 16 17 18 19 20 16 C 0.000000 17 H 1.100898 0.000000 18 C 1.493318 2.207260 0.000000 19 C 2.533571 3.516375 1.531104 0.000000 20 H 3.281301 4.146564 2.184431 1.124172 0.000000 21 H 3.293740 4.247330 2.181236 1.124633 1.805461 22 H 2.147832 2.469750 1.123507 2.188834 2.298590 23 H 2.127876 2.615853 1.124981 2.169245 2.918125 21 22 23 21 H 0.000000 22 H 2.898566 0.000000 23 H 2.264562 1.803782 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 1.374126 1.161108 0.252552 2 6 0 1.436476 -1.119817 0.250523 3 6 0 0.265960 0.690860 1.133666 4 1 0 -0.058268 1.282504 1.991633 5 6 0 0.316236 -0.716529 1.137080 6 1 0 -0.046279 -1.360397 1.936780 7 8 0 2.071133 0.040057 -0.242917 8 8 0 1.765487 2.252259 -0.128539 9 8 0 1.898138 -2.184424 -0.127936 10 6 0 -1.353838 -1.383605 -0.164713 11 6 0 -2.283660 -0.733742 0.636763 12 1 0 -1.193377 -2.469650 -0.056812 13 1 0 -2.878180 -1.298225 1.370442 14 6 0 -2.297993 0.673427 0.649872 15 1 0 -2.894378 1.210493 1.401743 16 6 0 -1.365155 1.344012 -0.133694 17 1 0 -1.208710 2.428328 -0.025251 18 6 0 -0.947772 0.755122 -1.440981 19 6 0 -0.899724 -0.775227 -1.441816 20 1 0 0.140776 -1.122631 -1.687651 21 1 0 -1.574214 -1.171273 -2.249907 22 1 0 0.051302 1.173638 -1.739248 23 1 0 -1.684656 1.090424 -2.222107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115475 0.8982113 0.6866747 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4910024302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.009152 0.009714 -0.007581 Ang= 1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492625257374E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291377 -0.001470556 -0.001193477 2 6 0.001405241 0.001043003 -0.000240708 3 6 0.004726354 0.010742121 -0.006031575 4 1 -0.002689164 -0.003687573 0.004044029 5 6 -0.001511008 0.000481382 0.006337622 6 1 -0.000396083 -0.000929818 -0.002532814 7 8 -0.000713000 -0.001072575 0.000816511 8 8 0.001112498 0.001453854 0.000209455 9 8 0.000612830 0.000966981 -0.000356283 10 6 0.003248369 -0.004782497 0.000381310 11 6 -0.001336305 0.000801313 0.003222367 12 1 -0.000503609 0.000667036 0.000669723 13 1 -0.000372175 -0.000336560 0.000747048 14 6 0.001103037 0.002969614 -0.005091949 15 1 -0.000696891 -0.000548973 -0.000265306 16 6 -0.003611799 -0.005934476 -0.003459165 17 1 0.000316029 0.000191603 0.000637573 18 6 0.002063048 0.000408086 -0.004951510 19 6 0.000982433 0.000133455 0.006258592 20 1 -0.001907707 -0.001005936 -0.000121555 21 1 -0.001313316 0.000192266 0.000746440 22 1 -0.001413159 -0.000099131 -0.000779654 23 1 0.000603001 -0.000182619 0.000953326 ------------------------------------------------------------------- Cartesian Forces: Max 0.010742121 RMS 0.002695386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006357969 RMS 0.001620597 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 --- -0.10881 -0.00194 0.00273 0.00440 0.00758 Eigenvalues --- 0.00972 0.01025 0.01079 0.01408 0.01772 Eigenvalues --- 0.01857 0.02428 0.02647 0.02904 0.03408 Eigenvalues --- 0.03501 0.03742 0.04069 0.04143 0.04526 Eigenvalues --- 0.04756 0.05687 0.05746 0.05778 0.06053 Eigenvalues --- 0.06221 0.06467 0.06566 0.07263 0.08208 Eigenvalues --- 0.10680 0.10896 0.11655 0.12000 0.16292 Eigenvalues --- 0.16490 0.18728 0.19507 0.20939 0.21502 Eigenvalues --- 0.24168 0.24768 0.26723 0.28799 0.30982 Eigenvalues --- 0.33095 0.34549 0.35695 0.37657 0.38283 Eigenvalues --- 0.41654 0.42951 0.43379 0.43649 0.43775 Eigenvalues --- 0.52033 0.59218 0.63694 0.79037 1.02846 Eigenvalues --- 1.02867 1.05349 1.28918 Eigenvectors required to have negative eigenvalues: A15 R12 R8 A10 A16 1 0.29240 0.26883 -0.26783 0.24923 0.22944 R9 D26 D25 A11 A19 1 0.22614 -0.20006 -0.19389 0.18420 -0.16581 RFO step: Lambda0=7.788152755D-04 Lambda=-3.19284543D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09165446 RMS(Int)= 0.00411061 Iteration 2 RMS(Cart)= 0.00487372 RMS(Int)= 0.00110299 Iteration 3 RMS(Cart)= 0.00001177 RMS(Int)= 0.00110297 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81913 -0.00101 0.00000 -0.01003 -0.01030 2.80883 R2 2.66449 -0.00078 0.00000 -0.00610 -0.00624 2.65825 R3 2.30593 0.00032 0.00000 0.00171 0.00171 2.30764 R4 2.80518 0.00023 0.00000 0.01014 0.01034 2.81553 R5 2.66684 -0.00018 0.00000 -0.00593 -0.00583 2.66101 R6 2.30651 0.00048 0.00000 -0.00091 -0.00091 2.30560 R7 2.06255 0.00014 0.00000 0.01501 0.01493 2.07748 R8 2.66128 -0.00399 0.00000 0.04186 0.04138 2.70267 R9 4.71628 0.00283 0.00000 0.01945 0.01813 4.73441 R10 4.89299 0.00057 0.00000 0.01298 0.01314 4.90612 R11 2.05755 0.00129 0.00000 0.01745 0.01686 2.07441 R12 4.67741 0.00188 0.00000 -0.10120 -0.10091 4.57650 R13 4.82554 0.00074 0.00000 -0.06426 -0.06369 4.76185 R14 2.62478 -0.00197 0.00000 0.01203 0.01262 2.63740 R15 2.08460 -0.00041 0.00000 -0.00865 -0.00853 2.07608 R16 2.80759 0.00218 0.00000 0.02444 0.02513 2.83272 R17 2.07902 -0.00044 0.00000 -0.00086 -0.00086 2.07816 R18 2.65942 -0.00479 0.00000 -0.02644 -0.02593 2.63348 R19 2.07820 -0.00031 0.00000 -0.00037 -0.00037 2.07784 R20 2.62791 -0.00086 0.00000 -0.00218 -0.00228 2.62562 R21 2.08040 0.00104 0.00000 -0.00175 -0.00122 2.07917 R22 2.82196 -0.00192 0.00000 0.00372 0.00303 2.82500 R23 2.89337 -0.00636 0.00000 -0.01257 -0.01243 2.88093 R24 2.12312 0.00001 0.00000 -0.00113 -0.00113 2.12199 R25 2.12591 -0.00001 0.00000 0.00220 0.00220 2.12810 R26 2.12438 -0.00047 0.00000 -0.00154 -0.00154 2.12284 R27 2.12525 0.00057 0.00000 0.00101 0.00101 2.12626 A1 1.90089 0.00014 0.00000 0.00556 0.00476 1.90565 A2 2.35261 0.00036 0.00000 0.00238 0.00279 2.35540 A3 2.02938 -0.00049 0.00000 -0.00785 -0.00745 2.02193 A4 1.90172 -0.00076 0.00000 0.00907 0.00887 1.91059 A5 2.35688 0.00058 0.00000 -0.00700 -0.00705 2.34983 A6 2.02457 0.00018 0.00000 -0.00193 -0.00195 2.02262 A7 2.11073 -0.00217 0.00000 -0.04995 -0.05278 2.05795 A8 1.86495 0.00036 0.00000 0.00107 0.00072 1.86567 A9 2.15367 0.00280 0.00000 0.06877 0.07152 2.22518 A10 1.04663 0.00472 0.00000 0.04396 0.04225 1.08888 A11 1.32798 0.00398 0.00000 0.04154 0.04019 1.36817 A12 1.87234 0.00068 0.00000 -0.01763 -0.01957 1.85277 A13 2.12852 -0.00256 0.00000 -0.07689 -0.07589 2.05263 A14 2.19059 0.00184 0.00000 0.04979 0.04605 2.23664 A15 1.11280 0.00445 0.00000 0.00160 -0.00030 1.11249 A16 1.40305 0.00335 0.00000 0.02300 0.02105 1.42410 A17 1.88419 -0.00042 0.00000 0.00348 0.00282 1.88701 A18 1.42967 -0.00066 0.00000 0.02768 0.02847 1.45814 A19 2.17063 0.00211 0.00000 0.03332 0.03176 2.20239 A20 2.09620 0.00196 0.00000 0.00455 0.00305 2.09925 A21 2.10486 -0.00076 0.00000 0.00381 0.00188 2.10674 A22 2.02948 -0.00124 0.00000 -0.03443 -0.03415 1.99532 A23 2.10192 0.00083 0.00000 0.00086 0.00067 2.10259 A24 2.07147 -0.00032 0.00000 -0.00220 -0.00194 2.06953 A25 2.09592 -0.00045 0.00000 0.00434 0.00412 2.10004 A26 2.09463 -0.00048 0.00000 0.02077 0.02045 2.11508 A27 2.06019 0.00059 0.00000 -0.00516 -0.00613 2.05406 A28 2.11007 0.00004 0.00000 -0.00415 -0.00463 2.10544 A29 1.42988 -0.00100 0.00000 -0.03304 -0.03320 1.39668 A30 2.20113 0.00257 0.00000 0.06672 0.06716 2.26829 A31 2.11154 0.00130 0.00000 0.01237 0.01250 2.12405 A32 2.08357 -0.00026 0.00000 -0.00454 -0.00522 2.07835 A33 2.02075 -0.00094 0.00000 -0.01686 -0.01658 2.00417 A34 1.98603 0.00032 0.00000 -0.01684 -0.01962 1.96641 A35 1.91140 0.00115 0.00000 0.01907 0.02080 1.93220 A36 1.88308 -0.00108 0.00000 -0.01888 -0.01902 1.86406 A37 1.92226 -0.00104 0.00000 0.01379 0.01414 1.93640 A38 1.89450 0.00080 0.00000 0.00177 0.00261 1.89711 A39 1.86201 -0.00018 0.00000 0.00120 0.00089 1.86290 A40 1.98147 -0.00003 0.00000 -0.00120 -0.00211 1.97936 A41 1.92233 0.00112 0.00000 0.02841 0.02795 1.95028 A42 1.86516 0.00048 0.00000 0.02390 0.02486 1.89002 A43 1.91563 -0.00072 0.00000 -0.02338 -0.02286 1.89278 A44 1.91087 -0.00024 0.00000 -0.00535 -0.00549 1.90538 A45 1.86413 -0.00063 0.00000 -0.02282 -0.02357 1.84056 D1 2.58145 0.00211 0.00000 -0.00507 -0.00649 2.57496 D2 -0.00927 -0.00055 0.00000 -0.06279 -0.06404 -0.07331 D3 -0.58891 0.00270 0.00000 -0.00078 -0.00085 -0.58976 D4 3.10355 0.00005 0.00000 -0.05851 -0.05840 3.04515 D5 0.02827 0.00028 0.00000 0.01501 0.01611 0.04438 D6 -3.09055 -0.00021 0.00000 0.01148 0.01153 -3.07902 D7 0.03038 -0.00044 0.00000 -0.07654 -0.07636 -0.04597 D8 -2.68606 -0.00097 0.00000 0.00485 -0.00078 -2.68684 D9 -3.10449 -0.00054 0.00000 -0.10558 -0.10323 3.07547 D10 0.46226 -0.00107 0.00000 -0.02419 -0.02765 0.43460 D11 -0.03610 0.00011 0.00000 0.03630 0.03648 0.00038 D12 3.10020 0.00020 0.00000 0.05910 0.05770 -3.12528 D13 1.75434 0.00285 0.00000 -0.00760 -0.00521 1.74913 D14 1.39464 0.00267 0.00000 -0.00088 0.00098 1.39562 D15 -2.03078 0.00479 0.00000 0.02912 0.03048 -2.00030 D16 -2.39048 0.00462 0.00000 0.03583 0.03667 -2.35380 D17 -0.01251 0.00058 0.00000 0.08262 0.08285 0.07033 D18 2.68467 -0.00025 0.00000 -0.04273 -0.04432 2.64035 D19 -2.58633 -0.00018 0.00000 0.07070 0.07063 -2.51570 D20 0.11086 -0.00100 0.00000 -0.05466 -0.05653 0.05432 D21 1.94147 -0.00022 0.00000 -0.02702 -0.02802 1.91345 D22 -0.16437 0.00018 0.00000 -0.01388 -0.01251 -0.17688 D23 -1.73321 -0.00331 0.00000 -0.12878 -0.12799 -1.86120 D24 -1.38211 -0.00305 0.00000 -0.14216 -0.14195 -1.52406 D25 1.91342 -0.00336 0.00000 -0.00672 -0.00649 1.90693 D26 2.26452 -0.00309 0.00000 -0.02010 -0.02045 2.24407 D27 -1.92478 0.00010 0.00000 0.05093 0.05022 -1.87457 D28 0.19957 -0.00077 0.00000 0.08399 0.08379 0.28337 D29 -1.32868 0.00112 0.00000 0.03886 0.03819 -1.29049 D30 1.63487 0.00140 0.00000 0.05830 0.05780 1.69268 D31 -0.01911 -0.00039 0.00000 0.07292 0.07327 0.05416 D32 2.94445 -0.00011 0.00000 0.09236 0.09287 3.03732 D33 2.76694 -0.00079 0.00000 -0.01892 -0.01877 2.74817 D34 -0.55269 -0.00051 0.00000 0.00053 0.00084 -0.55185 D35 -1.27774 0.00066 0.00000 -0.14091 -0.14166 -1.41940 D36 0.87831 0.00055 0.00000 -0.15071 -0.15185 0.72647 D37 2.89695 0.00064 0.00000 -0.14992 -0.15075 2.74619 D38 0.50102 0.00067 0.00000 -0.07340 -0.07364 0.42738 D39 2.65708 0.00056 0.00000 -0.08321 -0.08383 2.57325 D40 -1.60748 0.00066 0.00000 -0.08241 -0.08274 -1.69021 D41 -2.98310 0.00092 0.00000 -0.15459 -0.15374 -3.13683 D42 -0.82704 0.00081 0.00000 -0.16439 -0.16393 -0.99097 D43 1.19159 0.00090 0.00000 -0.16360 -0.16284 1.02876 D44 -2.95131 -0.00048 0.00000 -0.04298 -0.04355 -2.99486 D45 -0.01222 0.00037 0.00000 0.01911 0.01913 0.00691 D46 0.01288 -0.00006 0.00000 -0.02397 -0.02433 -0.01145 D47 2.95197 0.00078 0.00000 0.03812 0.03835 2.99031 D48 -1.62115 -0.00205 0.00000 -0.01562 -0.01587 -1.63701 D49 -2.94641 0.00038 0.00000 0.01219 0.01234 -2.93407 D50 0.59730 0.00031 0.00000 0.04181 0.04197 0.63927 D51 1.31607 -0.00126 0.00000 0.05006 0.04949 1.36556 D52 -0.00920 0.00117 0.00000 0.07786 0.07770 0.06850 D53 -2.74867 0.00110 0.00000 0.10749 0.10733 -2.64134 D54 1.18468 0.00014 0.00000 -0.11381 -0.11521 1.06947 D55 -0.97500 0.00039 0.00000 -0.13436 -0.13534 -1.11034 D56 -2.99529 0.00059 0.00000 -0.13550 -0.13669 -3.13198 D57 -0.59898 -0.00009 0.00000 -0.11128 -0.11129 -0.71027 D58 -2.75865 0.00016 0.00000 -0.13183 -0.13143 -2.89008 D59 1.50424 0.00036 0.00000 -0.13297 -0.13277 1.37146 D60 2.92444 -0.00066 0.00000 -0.08956 -0.08999 2.83445 D61 0.76477 -0.00041 0.00000 -0.11011 -0.11012 0.65464 D62 -1.25553 -0.00020 0.00000 -0.11125 -0.11147 -1.36700 D63 0.05852 -0.00018 0.00000 0.11698 0.11551 0.17403 D64 -2.10119 -0.00107 0.00000 0.09853 0.09798 -2.00321 D65 2.14109 0.00025 0.00000 0.14282 0.14189 2.28299 D66 2.21229 0.00076 0.00000 0.14038 0.13925 2.35154 D67 0.05258 -0.00013 0.00000 0.12193 0.12172 0.17430 D68 -1.98832 0.00119 0.00000 0.16622 0.16564 -1.82269 D69 -2.03827 0.00042 0.00000 0.15052 0.14987 -1.88840 D70 2.08521 -0.00047 0.00000 0.13207 0.13234 2.21755 D71 0.04430 0.00085 0.00000 0.17636 0.17626 0.22056 Item Value Threshold Converged? Maximum Force 0.006358 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.430871 0.001800 NO RMS Displacement 0.091207 0.001200 NO Predicted change in Energy=-2.156463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265547 1.331510 1.105384 2 6 0 0.295238 1.397704 -1.172408 3 6 0 1.094553 0.183191 0.654383 4 1 0 1.917053 -0.144989 1.305819 5 6 0 1.064154 0.184833 -0.775483 6 1 0 1.830913 -0.181388 -1.470448 7 8 0 -0.167583 2.058516 -0.018282 8 8 0 -0.118057 1.746164 2.188029 9 8 0 0.011782 1.922735 -2.236629 10 6 0 -0.201421 -1.490956 -1.330215 11 6 0 0.615257 -2.395370 -0.649837 12 1 0 -0.149599 -1.412831 -2.424820 13 1 0 1.352913 -3.000882 -1.196276 14 6 0 0.613106 -2.377654 0.743629 15 1 0 1.335510 -2.971771 1.321690 16 6 0 -0.215025 -1.458764 1.376341 17 1 0 -0.131916 -1.251516 2.453695 18 6 0 -1.551215 -1.153402 0.779560 19 6 0 -1.504393 -1.042422 -0.740199 20 1 0 -1.748725 0.015860 -1.027043 21 1 0 -2.326870 -1.670370 -1.182027 22 1 0 -1.987417 -0.225102 1.236621 23 1 0 -2.234424 -2.004055 1.058516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.278947 0.000000 3 C 1.486368 2.334761 0.000000 4 H 2.224342 3.339430 1.099354 0.000000 5 C 2.343140 1.489912 1.430189 2.273332 0.000000 6 H 3.372558 2.222759 2.278168 2.777842 1.097731 7 O 1.406686 1.408148 2.358455 3.309741 2.366689 8 O 1.221150 3.403640 2.503074 2.914863 3.552151 9 O 3.403381 1.220071 3.543495 4.522664 2.502547 10 C 3.757196 2.935290 2.901886 3.639813 2.172022 11 C 4.134336 3.842252 2.929111 3.253226 2.621973 12 H 4.490668 3.108942 3.684656 4.449287 2.597314 13 H 5.024900 4.524025 3.691883 3.838601 3.226333 14 C 3.742936 4.245652 2.607237 2.645965 3.012886 15 H 4.439576 5.137606 3.233750 2.886025 3.799462 16 C 2.844292 3.862110 2.220863 2.505342 2.994671 17 H 2.940739 4.511036 2.607707 2.596208 3.731122 18 C 3.095412 3.705092 2.966857 3.650032 3.324032 19 C 3.489186 3.062627 3.193979 4.086303 2.846899 20 H 3.214883 2.471519 3.307479 4.348109 2.829156 21 H 4.578664 4.035916 4.302815 5.150442 3.886657 22 H 2.741552 3.694242 3.162948 3.905905 3.678137 23 H 4.168698 4.790425 4.003680 4.555442 4.362958 6 7 8 9 10 6 H 0.000000 7 O 3.334658 0.000000 8 O 4.571477 2.228862 0.000000 9 O 2.885066 2.229724 4.430083 0.000000 10 C 2.421779 3.784318 4.781625 3.538407 0.000000 11 C 2.655737 4.566048 5.073809 4.639841 1.395652 12 H 2.519862 4.223978 5.590941 3.344766 1.098612 13 H 2.872838 5.412677 6.012629 5.207972 2.171122 14 C 3.347951 4.568324 4.430211 5.266581 2.398024 15 H 3.978403 5.418357 5.012216 6.194359 3.404053 16 C 3.731188 3.783977 3.307538 4.953739 2.706782 17 H 4.516279 4.131374 3.009462 5.665303 3.792116 18 C 4.176858 3.587117 3.527777 4.582901 2.527259 19 C 3.521208 3.453120 4.274653 3.651061 1.499012 20 H 3.612385 2.773094 3.998714 2.863330 2.180953 21 H 4.425767 4.463341 5.282881 4.414961 2.138149 22 H 4.680788 3.178283 2.878466 4.546808 3.373547 23 H 5.122962 4.683567 4.451848 5.596704 3.178429 11 12 13 14 15 11 C 0.000000 12 H 2.168169 0.000000 13 H 1.099716 2.507742 0.000000 14 C 1.393580 3.398776 2.167707 0.000000 15 H 2.176677 4.321133 2.518194 1.099544 0.000000 16 C 2.381595 3.802002 3.384511 1.389419 2.167103 17 H 3.390955 4.881214 4.311297 2.178892 2.528646 18 C 2.877371 3.507119 3.968761 2.486840 3.454498 19 C 2.516257 2.193312 3.493961 2.910050 4.004850 20 H 3.397753 2.559715 4.330072 3.800321 4.894384 21 H 3.076518 2.520192 3.912961 3.584949 4.623340 22 H 3.878492 4.265493 4.978126 3.411634 4.311991 23 H 3.345486 4.102398 4.352785 2.889145 3.708121 16 17 18 19 20 16 C 0.000000 17 H 1.100250 0.000000 18 C 1.494924 2.196990 0.000000 19 C 2.513076 3.482581 1.524525 0.000000 20 H 3.209830 4.041763 2.161018 1.123360 0.000000 21 H 3.324141 4.267521 2.171801 1.125167 1.789314 22 H 2.163982 2.444929 1.122906 2.192976 2.288932 23 H 2.115733 2.633131 1.126144 2.166347 2.943725 21 22 23 21 H 0.000000 22 H 2.837937 0.000000 23 H 2.267140 1.804829 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 1.324454 1.224958 0.252668 2 6 0 1.596121 -1.036670 0.183116 3 6 0 0.269685 0.640044 1.121362 4 1 0 -0.068737 1.227683 1.986654 5 6 0 0.397775 -0.781521 1.030880 6 1 0 0.139074 -1.535098 1.786001 7 8 0 2.123711 0.189595 -0.264996 8 8 0 1.618137 2.354561 -0.106437 9 8 0 2.197637 -2.036966 -0.172073 10 6 0 -1.290127 -1.440475 -0.166804 11 6 0 -2.204468 -0.876718 0.724264 12 1 0 -1.111406 -2.524452 -0.165200 13 1 0 -2.716067 -1.503387 1.469200 14 6 0 -2.311879 0.511609 0.779722 15 1 0 -2.913801 1.005528 1.556078 16 6 0 -1.501489 1.256246 -0.068375 17 1 0 -1.387297 2.344254 0.048881 18 6 0 -1.219576 0.739932 -1.442690 19 6 0 -0.970357 -0.763909 -1.465666 20 1 0 0.093935 -0.943144 -1.777267 21 1 0 -1.601479 -1.230740 -2.271739 22 1 0 -0.362018 1.296125 -1.907623 23 1 0 -2.128919 0.964741 -2.067795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2135326 0.8512424 0.6625957 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9269527714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999058 -0.014647 -0.018946 -0.036196 Ang= -4.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.460125577227E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001753895 -0.001522294 -0.000562523 2 6 -0.003227594 -0.003168128 0.001084100 3 6 0.000340634 0.001441591 -0.014869140 4 1 -0.004834819 -0.003792342 -0.005363992 5 6 0.003354969 0.001713158 0.019515762 6 1 -0.001149657 -0.001247896 0.005633465 7 8 -0.002125064 0.000781097 -0.001568591 8 8 0.001286288 0.000168607 0.000437082 9 8 -0.000274458 -0.000125048 -0.001188468 10 6 -0.007307311 0.001301199 0.003964171 11 6 -0.003102762 -0.001039772 -0.006817888 12 1 0.002687971 0.002111056 -0.002232921 13 1 -0.000186162 -0.000124097 -0.000193741 14 6 0.001363186 -0.001269510 0.003069083 15 1 0.001578280 0.000910586 -0.000959625 16 6 -0.005322764 0.003447481 0.001909498 17 1 0.002189754 0.000012795 0.001021713 18 6 0.007115292 0.000190523 -0.002940700 19 6 0.003066895 0.000371424 0.003491159 20 1 0.003354351 0.000458334 -0.003052613 21 1 0.001331637 -0.001420439 -0.000206741 22 1 0.001783487 0.000443323 -0.001409356 23 1 -0.000168256 0.000358352 0.001240267 ------------------------------------------------------------------- Cartesian Forces: Max 0.019515762 RMS 0.003960108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018057562 RMS 0.002640863 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10943 -0.00455 0.00276 0.00556 0.00816 Eigenvalues --- 0.00987 0.01029 0.01101 0.01399 0.01766 Eigenvalues --- 0.01902 0.02441 0.02662 0.02896 0.03423 Eigenvalues --- 0.03565 0.03746 0.04111 0.04144 0.04611 Eigenvalues --- 0.04862 0.05720 0.05768 0.05795 0.06153 Eigenvalues --- 0.06296 0.06453 0.06589 0.07279 0.08128 Eigenvalues --- 0.10739 0.11041 0.11720 0.12996 0.16367 Eigenvalues --- 0.16475 0.18763 0.19568 0.20850 0.21774 Eigenvalues --- 0.24165 0.24773 0.26851 0.29183 0.30974 Eigenvalues --- 0.33074 0.34528 0.35726 0.37737 0.38303 Eigenvalues --- 0.41660 0.42953 0.43381 0.43651 0.43779 Eigenvalues --- 0.52100 0.59246 0.63693 0.79041 1.02766 Eigenvalues --- 1.02869 1.05331 1.28838 Eigenvectors required to have negative eigenvalues: A15 R12 R8 A10 A16 1 -0.28801 -0.26870 0.26395 -0.24530 -0.22874 R9 D26 D25 A11 D15 1 -0.22573 0.20671 0.20410 -0.18228 -0.17191 RFO step: Lambda0=2.881392931D-05 Lambda=-8.33872049D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.07686401 RMS(Int)= 0.00252949 Iteration 2 RMS(Cart)= 0.00301957 RMS(Int)= 0.00052403 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00052402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80883 0.00082 0.00000 0.00671 0.00665 2.81548 R2 2.65825 0.00037 0.00000 0.00748 0.00739 2.66564 R3 2.30764 0.00004 0.00000 -0.00126 -0.00126 2.30638 R4 2.81553 0.00005 0.00000 0.00718 0.00728 2.82281 R5 2.66101 -0.00160 0.00000 0.00231 0.00231 2.66332 R6 2.30560 0.00105 0.00000 0.00056 0.00056 2.30616 R7 2.07748 -0.00132 0.00000 -0.01339 -0.01293 2.06455 R8 2.70267 -0.01806 0.00000 -0.07069 -0.06997 2.63269 R9 4.73441 -0.00454 0.00000 -0.12823 -0.12847 4.60594 R10 4.90612 -0.00164 0.00000 -0.13793 -0.13743 4.76869 R11 2.07441 0.00007 0.00000 -0.01067 -0.01035 2.06406 R12 4.57650 -0.00338 0.00000 -0.10269 -0.10371 4.47279 R13 4.76185 -0.00014 0.00000 -0.10557 -0.10466 4.65719 R14 2.63740 -0.00384 0.00000 0.00547 0.00541 2.64281 R15 2.07608 0.00137 0.00000 0.01149 0.01127 2.08735 R16 2.83272 -0.00869 0.00000 -0.04296 -0.04299 2.78973 R17 2.07816 0.00004 0.00000 -0.00132 -0.00132 2.07684 R18 2.63348 0.00152 0.00000 0.00847 0.00802 2.64150 R19 2.07784 0.00004 0.00000 -0.00071 -0.00071 2.07713 R20 2.62562 0.00171 0.00000 0.00510 0.00477 2.63039 R21 2.07917 0.00092 0.00000 0.01350 0.01327 2.09244 R22 2.82500 -0.00546 0.00000 -0.04766 -0.04771 2.77728 R23 2.88093 -0.00131 0.00000 0.00306 0.00275 2.88368 R24 2.12199 -0.00090 0.00000 -0.00232 -0.00232 2.11966 R25 2.12810 0.00014 0.00000 0.00692 0.00692 2.13503 R26 2.12284 0.00048 0.00000 0.00334 0.00334 2.12618 R27 2.12626 -0.00010 0.00000 0.00496 0.00496 2.13121 A1 1.90565 0.00046 0.00000 0.00061 0.00006 1.90572 A2 2.35540 -0.00103 0.00000 -0.00600 -0.00584 2.34957 A3 2.02193 0.00057 0.00000 0.00581 0.00597 2.02790 A4 1.91059 0.00021 0.00000 -0.00745 -0.00772 1.90287 A5 2.34983 -0.00072 0.00000 -0.00310 -0.00298 2.34685 A6 2.02262 0.00050 0.00000 0.01046 0.01060 2.03322 A7 2.05795 0.00265 0.00000 0.05234 0.05244 2.11039 A8 1.86567 0.00104 0.00000 0.00507 0.00438 1.87005 A9 2.22518 -0.00373 0.00000 -0.03121 -0.03189 2.19329 A10 1.08888 -0.00191 0.00000 0.01325 0.01394 1.10282 A11 1.36817 -0.00143 0.00000 0.01336 0.01389 1.38206 A12 1.85277 0.00272 0.00000 0.01679 0.01663 1.86940 A13 2.05263 0.00092 0.00000 0.03547 0.03575 2.08838 A14 2.23664 -0.00313 0.00000 -0.04044 -0.04069 2.19595 A15 1.11249 -0.00168 0.00000 -0.01182 -0.01264 1.09985 A16 1.42410 -0.00113 0.00000 -0.00629 -0.00643 1.41767 A17 1.88701 -0.00433 0.00000 -0.01172 -0.01231 1.87470 A18 1.45814 0.00173 0.00000 0.01878 0.01934 1.47749 A19 2.20239 -0.00610 0.00000 -0.04940 -0.04991 2.15248 A20 2.09925 -0.00361 0.00000 -0.03527 -0.03613 2.06312 A21 2.10674 0.00255 0.00000 0.01330 0.01340 2.12014 A22 1.99532 0.00164 0.00000 0.03137 0.03193 2.02725 A23 2.10259 0.00022 0.00000 0.00920 0.00930 2.11189 A24 2.06953 -0.00077 0.00000 -0.00823 -0.00874 2.06079 A25 2.10004 0.00033 0.00000 -0.00420 -0.00399 2.09606 A26 2.11508 -0.00037 0.00000 -0.00885 -0.00846 2.10661 A27 2.05406 -0.00149 0.00000 -0.01074 -0.01150 2.04256 A28 2.10544 0.00169 0.00000 0.01943 0.01981 2.12525 A29 1.39668 0.00251 0.00000 0.02050 0.02059 1.41726 A30 2.26829 -0.00630 0.00000 -0.00879 -0.00927 2.25902 A31 2.12405 -0.00181 0.00000 -0.00723 -0.00736 2.11669 A32 2.07835 0.00002 0.00000 -0.01584 -0.01590 2.06245 A33 2.00417 0.00238 0.00000 0.02162 0.02193 2.02611 A34 1.96641 0.00076 0.00000 0.00932 0.00724 1.97365 A35 1.93220 -0.00096 0.00000 0.01331 0.01375 1.94595 A36 1.86406 0.00004 0.00000 -0.02029 -0.01944 1.84462 A37 1.93640 -0.00024 0.00000 -0.00462 -0.00428 1.93212 A38 1.89711 0.00001 0.00000 0.00115 0.00191 1.89903 A39 1.86290 0.00040 0.00000 -0.00025 -0.00050 1.86240 A40 1.97936 0.00006 0.00000 -0.01712 -0.01846 1.96090 A41 1.95028 -0.00302 0.00000 -0.04147 -0.04064 1.90964 A42 1.89002 -0.00078 0.00000 0.00487 0.00521 1.89523 A43 1.89278 0.00240 0.00000 0.02726 0.02620 1.91898 A44 1.90538 0.00055 0.00000 0.02559 0.02652 1.93189 A45 1.84056 0.00089 0.00000 0.00358 0.00276 1.84332 D1 2.57496 -0.00008 0.00000 0.08653 0.08804 2.66300 D2 -0.07331 0.00125 0.00000 0.05471 0.05484 -0.01847 D3 -0.58976 -0.00012 0.00000 0.11096 0.11195 -0.47781 D4 3.04515 0.00120 0.00000 0.07914 0.07874 3.12390 D5 0.04438 -0.00114 0.00000 -0.06597 -0.06546 -0.02107 D6 -3.07902 -0.00108 0.00000 -0.08501 -0.08426 3.11991 D7 -0.04597 0.00045 0.00000 -0.01690 -0.01693 -0.06291 D8 -2.68684 0.00062 0.00000 -0.02154 -0.02243 -2.70928 D9 3.07547 0.00033 0.00000 -0.02269 -0.02249 3.05299 D10 0.43460 0.00051 0.00000 -0.02733 -0.02799 0.40662 D11 0.00038 0.00023 0.00000 0.05078 0.05036 0.05074 D12 -3.12528 0.00033 0.00000 0.05549 0.05492 -3.07036 D13 1.74913 -0.00303 0.00000 -0.01868 -0.01819 1.73094 D14 1.39562 -0.00342 0.00000 -0.03809 -0.03784 1.35778 D15 -2.00030 -0.00254 0.00000 0.04022 0.04012 -1.96018 D16 -2.35380 -0.00293 0.00000 0.02081 0.02046 -2.33334 D17 0.07033 -0.00107 0.00000 -0.02232 -0.02236 0.04797 D18 2.64035 0.00061 0.00000 0.01550 0.01483 2.65519 D19 -2.51570 -0.00219 0.00000 -0.09114 -0.08986 -2.60556 D20 0.05432 -0.00051 0.00000 -0.05332 -0.05267 0.00166 D21 1.91345 0.00274 0.00000 0.04036 0.04025 1.95370 D22 -0.17688 0.00228 0.00000 0.04619 0.04628 -0.13060 D23 -1.86120 0.00570 0.00000 0.06548 0.06526 -1.79594 D24 -1.52406 0.00590 0.00000 0.07958 0.07908 -1.44498 D25 1.90693 0.00358 0.00000 0.03282 0.03327 1.94020 D26 2.24407 0.00378 0.00000 0.04692 0.04709 2.29116 D27 -1.87457 -0.00388 0.00000 -0.05373 -0.05301 -1.92758 D28 0.28337 -0.00134 0.00000 -0.03885 -0.03839 0.24498 D29 -1.29049 -0.00351 0.00000 -0.03871 -0.03875 -1.32924 D30 1.69268 -0.00501 0.00000 -0.06216 -0.06204 1.63063 D31 0.05416 -0.00003 0.00000 -0.02800 -0.02763 0.02653 D32 3.03732 -0.00153 0.00000 -0.05145 -0.05092 2.98640 D33 2.74817 0.00185 0.00000 0.00404 0.00425 2.75242 D34 -0.55185 0.00035 0.00000 -0.01940 -0.01904 -0.57090 D35 -1.41940 0.00014 0.00000 -0.05142 -0.05060 -1.46999 D36 0.72647 0.00104 0.00000 -0.06032 -0.05990 0.66656 D37 2.74619 -0.00004 0.00000 -0.07621 -0.07579 2.67040 D38 0.42738 0.00007 0.00000 -0.05185 -0.05130 0.37608 D39 2.57325 0.00096 0.00000 -0.06074 -0.06061 2.51264 D40 -1.69021 -0.00011 0.00000 -0.07664 -0.07650 -1.76671 D41 -3.13683 0.00056 0.00000 -0.03747 -0.03634 3.11001 D42 -0.99097 0.00145 0.00000 -0.04636 -0.04564 -1.03661 D43 1.02876 0.00037 0.00000 -0.06226 -0.06153 0.96722 D44 -2.99486 0.00146 0.00000 0.03872 0.03857 -2.95628 D45 0.00691 0.00023 0.00000 0.03898 0.03898 0.04589 D46 -0.01145 -0.00005 0.00000 0.01656 0.01675 0.00529 D47 2.99031 -0.00128 0.00000 0.01682 0.01716 3.00747 D48 -1.63701 0.00399 0.00000 0.00565 0.00581 -1.63121 D49 -2.93407 0.00025 0.00000 0.00466 0.00466 -2.92941 D50 0.63927 -0.00192 0.00000 0.00342 0.00293 0.64220 D51 1.36556 0.00259 0.00000 0.00354 0.00381 1.36937 D52 0.06850 -0.00115 0.00000 0.00256 0.00266 0.07116 D53 -2.64134 -0.00331 0.00000 0.00132 0.00093 -2.64040 D54 1.06947 0.00033 0.00000 -0.07417 -0.07469 0.99479 D55 -1.11034 0.00082 0.00000 -0.08537 -0.08541 -1.19575 D56 -3.13198 0.00081 0.00000 -0.08049 -0.08077 3.07044 D57 -0.71027 0.00124 0.00000 -0.08298 -0.08323 -0.79350 D58 -2.89008 0.00173 0.00000 -0.09419 -0.09395 -2.98403 D59 1.37146 0.00172 0.00000 -0.08931 -0.08931 1.28215 D60 2.83445 0.00018 0.00000 -0.07796 -0.07842 2.75603 D61 0.65464 0.00067 0.00000 -0.08916 -0.08914 0.56550 D62 -1.36700 0.00067 0.00000 -0.08428 -0.08450 -1.45150 D63 0.17403 0.00023 0.00000 0.09894 0.09920 0.27323 D64 -2.00321 0.00229 0.00000 0.14420 0.14517 -1.85804 D65 2.28299 -0.00034 0.00000 0.11202 0.11224 2.39522 D66 2.35154 -0.00066 0.00000 0.12000 0.11964 2.47118 D67 0.17430 0.00140 0.00000 0.16526 0.16561 0.33992 D68 -1.82269 -0.00122 0.00000 0.13307 0.13268 -1.69001 D69 -1.88840 -0.00030 0.00000 0.11773 0.11772 -1.77068 D70 2.21755 0.00176 0.00000 0.16300 0.16369 2.38124 D71 0.22056 -0.00086 0.00000 0.13081 0.13076 0.35132 Item Value Threshold Converged? Maximum Force 0.018058 0.000450 NO RMS Force 0.002641 0.000300 NO Maximum Displacement 0.383614 0.001800 NO RMS Displacement 0.076989 0.001200 NO Predicted change in Energy=-5.832558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201960 1.315088 1.091948 2 6 0 0.200651 1.321021 -1.180913 3 6 0 1.065065 0.183572 0.650940 4 1 0 1.889692 -0.169562 1.274534 5 6 0 1.032008 0.160326 -0.741636 6 1 0 1.824015 -0.214658 -1.393656 7 8 0 -0.318350 1.971144 -0.043239 8 8 0 -0.129995 1.768380 2.175417 9 8 0 -0.084994 1.806903 -2.263329 10 6 0 -0.183807 -1.465478 -1.314154 11 6 0 0.591163 -2.420581 -0.648541 12 1 0 -0.088613 -1.388795 -2.411948 13 1 0 1.295140 -3.061163 -1.198001 14 6 0 0.614041 -2.391465 0.748789 15 1 0 1.335220 -3.001323 1.311062 16 6 0 -0.187321 -1.441044 1.374904 17 1 0 -0.078945 -1.218752 2.454206 18 6 0 -1.497018 -1.137939 0.780964 19 6 0 -1.438485 -0.949301 -0.732181 20 1 0 -1.548513 0.140898 -0.987665 21 1 0 -2.306540 -1.467371 -1.232172 22 1 0 -1.976042 -0.250979 1.272895 23 1 0 -2.150951 -2.029882 1.011776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272868 0.000000 3 C 1.489888 2.323077 0.000000 4 H 2.255207 3.332253 1.092512 0.000000 5 C 2.320449 1.493764 1.393162 2.215713 0.000000 6 H 3.339073 2.244745 2.216972 2.669379 1.092254 7 O 1.410596 1.409370 2.364558 3.345833 2.364379 8 O 1.220481 3.402118 2.502762 2.940467 3.527788 9 O 3.403250 1.220369 3.528570 4.508023 2.504887 10 C 3.697253 2.816050 2.853180 3.560913 2.109318 11 C 4.139565 3.799408 2.948702 3.232875 2.619941 12 H 4.435391 2.990355 3.631059 4.357793 2.538801 13 H 5.058703 4.516828 3.741633 3.850750 3.264277 14 C 3.745143 4.204425 2.616067 2.615443 2.984577 15 H 4.468074 5.116624 3.263786 2.885765 3.781736 16 C 2.797832 3.783084 2.175309 2.437360 2.920769 17 H 2.890501 4.443276 2.554806 2.523481 3.653693 18 C 3.000096 3.574566 2.885752 3.556848 3.224869 19 C 3.338556 2.835928 3.076391 3.963793 2.708265 20 H 2.961025 2.118870 3.085066 4.127370 2.592296 21 H 4.408648 3.750168 4.199933 5.057296 3.746456 22 H 2.688679 3.637354 3.134325 3.866591 3.643607 23 H 4.090408 4.643971 3.920757 4.456078 4.242959 6 7 8 9 10 6 H 0.000000 7 O 3.345308 0.000000 8 O 4.526464 2.235850 0.000000 9 O 2.913307 2.238354 4.439141 0.000000 10 C 2.366901 3.666564 4.757924 3.408691 0.000000 11 C 2.634618 4.525577 5.103156 4.575625 1.398513 12 H 2.464480 4.117371 5.568966 3.199154 1.104578 13 H 2.901824 5.409338 6.060977 5.170857 2.178758 14 C 3.285208 4.530896 4.460176 5.214192 2.397863 15 H 3.914067 5.412379 5.063994 6.157298 3.399709 16 C 3.635164 3.697475 3.308249 4.878152 2.689171 17 H 4.408571 4.058322 3.000548 5.604441 3.777883 18 C 4.075620 3.425634 3.501420 4.464709 2.494258 19 C 3.408981 3.202864 4.189518 3.431182 1.476261 20 H 3.415435 2.398967 3.829619 2.558277 2.132946 21 H 4.319358 4.146064 5.178716 4.088939 2.124316 22 H 4.642440 3.068873 2.881015 4.507308 3.373416 23 H 4.988136 4.525449 4.457030 5.451185 3.098090 11 12 13 14 15 11 C 0.000000 12 H 2.153202 0.000000 13 H 1.099016 2.487017 0.000000 14 C 1.397821 3.389591 2.168498 0.000000 15 H 2.175070 4.299808 2.510096 1.099171 0.000000 16 C 2.379046 3.788498 3.382649 1.391942 2.180981 17 H 3.394183 4.869133 4.315229 2.182643 2.546409 18 C 2.837103 3.498745 3.925715 2.455389 3.431440 19 C 2.508212 2.199301 3.485636 2.913069 4.009872 20 H 3.354756 2.549480 4.287633 3.755632 4.844957 21 H 3.105787 2.513413 3.938711 3.648007 4.699305 22 H 3.871644 4.293609 4.970221 3.400720 4.304684 23 H 3.229317 4.047977 4.221635 2.800908 3.631344 16 17 18 19 20 16 C 0.000000 17 H 1.107272 0.000000 18 C 1.469675 2.194812 0.000000 19 C 2.499405 3.474767 1.525980 0.000000 20 H 3.152319 3.981802 2.183145 1.125127 0.000000 21 H 3.359855 4.314322 2.194668 1.127789 1.794691 22 H 2.150856 2.435376 1.121677 2.190194 2.333770 23 H 2.081931 2.651744 1.129808 2.171785 3.012139 21 22 23 21 H 0.000000 22 H 2.804318 0.000000 23 H 2.318605 1.806453 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 1.317611 1.209774 0.257977 2 6 0 1.513771 -1.054138 0.211568 3 6 0 0.231431 0.658782 1.116107 4 1 0 -0.168421 1.234418 1.954167 5 6 0 0.324666 -0.729935 1.055519 6 1 0 0.009651 -1.426381 1.835741 7 8 0 2.063706 0.143899 -0.287032 8 8 0 1.676907 2.333673 -0.054003 9 8 0 2.087080 -2.086267 -0.097182 10 6 0 -1.253733 -1.412886 -0.165733 11 6 0 -2.257206 -0.844862 0.625614 12 1 0 -1.084938 -2.502039 -0.092599 13 1 0 -2.845922 -1.459667 1.320785 14 6 0 -2.345042 0.549283 0.676100 15 1 0 -2.996112 1.044328 1.410412 16 6 0 -1.454497 1.268319 -0.115998 17 1 0 -1.322776 2.360136 0.012988 18 6 0 -1.109472 0.727480 -1.438267 19 6 0 -0.794536 -0.765388 -1.410414 20 1 0 0.312642 -0.926433 -1.529291 21 1 0 -1.273388 -1.290034 -2.286403 22 1 0 -0.269276 1.301236 -1.910531 23 1 0 -2.020953 0.895432 -2.084377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2343978 0.8876831 0.6790061 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8921218500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.006556 0.018104 0.008087 Ang= 2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.450495793486E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000631643 0.000223310 0.002851291 2 6 0.004405692 0.002928755 -0.002176008 3 6 -0.004441892 0.000380728 0.023041328 4 1 -0.000340147 0.000437475 0.001398273 5 6 0.002768668 -0.000355277 -0.023007924 6 1 0.002804897 0.001369758 -0.001078179 7 8 0.002397976 -0.000217687 0.000164024 8 8 -0.000355402 0.000180157 -0.000256108 9 8 -0.000538764 0.000224674 0.000306951 10 6 0.010648326 -0.004391927 -0.008903908 11 6 0.000690367 -0.002501279 0.005542101 12 1 -0.000692931 0.001921498 -0.000064605 13 1 -0.000745049 -0.000199476 -0.000843695 14 6 0.004504519 -0.005932007 -0.007476087 15 1 0.000292771 0.001100397 0.000067315 16 6 0.013205815 0.003867392 0.014400399 17 1 0.000566802 -0.001712797 -0.002441446 18 6 -0.016644840 0.002044840 -0.008658009 19 6 -0.011332687 0.000368468 0.004977226 20 1 -0.007601622 -0.002532796 0.000395230 21 1 0.000809243 -0.000603417 0.003574647 22 1 0.001052070 0.001669007 -0.001271235 23 1 -0.002085453 0.001730203 -0.000541584 ------------------------------------------------------------------- Cartesian Forces: Max 0.023041328 RMS 0.006047174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021009366 RMS 0.003650013 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 --- -0.10934 -0.00890 0.00272 0.00572 0.00790 Eigenvalues --- 0.00982 0.01040 0.01091 0.01409 0.01795 Eigenvalues --- 0.01897 0.02444 0.02673 0.02901 0.03428 Eigenvalues --- 0.03576 0.03765 0.04152 0.04184 0.04637 Eigenvalues --- 0.04882 0.05766 0.05814 0.05843 0.06175 Eigenvalues --- 0.06337 0.06532 0.06631 0.07291 0.08347 Eigenvalues --- 0.10731 0.11245 0.11698 0.14194 0.16475 Eigenvalues --- 0.16489 0.18848 0.19728 0.21088 0.22908 Eigenvalues --- 0.24258 0.24816 0.27752 0.30855 0.31074 Eigenvalues --- 0.33127 0.34666 0.35786 0.37760 0.38273 Eigenvalues --- 0.41691 0.42965 0.43379 0.43643 0.43797 Eigenvalues --- 0.52121 0.59471 0.63905 0.79219 1.02904 Eigenvalues --- 1.02958 1.05370 1.28769 Eigenvectors required to have negative eigenvalues: A15 R12 R8 A10 A16 1 0.29540 0.27182 -0.26110 0.24972 0.23294 R9 D26 D25 A11 D16 1 0.23094 -0.20356 -0.19811 0.18209 0.16558 RFO step: Lambda0=9.832068031D-06 Lambda=-1.05529294D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.07476426 RMS(Int)= 0.00231814 Iteration 2 RMS(Cart)= 0.00293582 RMS(Int)= 0.00050511 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00050510 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81548 -0.00138 0.00000 -0.00982 -0.00980 2.80568 R2 2.66564 0.00179 0.00000 -0.00241 -0.00240 2.66324 R3 2.30638 -0.00006 0.00000 -0.00139 -0.00139 2.30498 R4 2.82281 -0.00040 0.00000 -0.00990 -0.00991 2.81290 R5 2.66332 0.00263 0.00000 -0.00184 -0.00187 2.66145 R6 2.30616 -0.00006 0.00000 -0.00015 -0.00015 2.30601 R7 2.06455 -0.00092 0.00000 -0.01043 -0.01035 2.05420 R8 2.63269 0.02101 0.00000 0.05821 0.05842 2.69112 R9 4.60594 0.00121 0.00000 -0.12371 -0.12371 4.48223 R10 4.76869 -0.00157 0.00000 -0.18728 -0.18692 4.58176 R11 2.06406 -0.00245 0.00000 -0.01264 -0.01249 2.05157 R12 4.47279 0.00636 0.00000 -0.01647 -0.01788 4.45491 R13 4.65719 0.00216 0.00000 -0.04498 -0.04410 4.61310 R14 2.64281 0.00435 0.00000 0.00641 0.00611 2.64892 R15 2.08735 0.00041 0.00000 -0.00661 -0.00630 2.08105 R16 2.78973 0.01801 0.00000 0.06248 0.06223 2.85196 R17 2.07684 0.00006 0.00000 0.00027 0.00027 2.07711 R18 2.64150 -0.00031 0.00000 -0.01527 -0.01517 2.62633 R19 2.07713 -0.00038 0.00000 -0.00096 -0.00096 2.07617 R20 2.63039 0.00877 0.00000 0.01018 0.01054 2.64093 R21 2.09244 -0.00143 0.00000 -0.00380 -0.00379 2.08865 R22 2.77728 0.01923 0.00000 0.08238 0.08235 2.85964 R23 2.88368 -0.00327 0.00000 -0.01214 -0.01237 2.87131 R24 2.11966 0.00031 0.00000 -0.00424 -0.00424 2.11542 R25 2.13503 -0.00027 0.00000 -0.00417 -0.00417 2.13086 R26 2.12618 -0.00180 0.00000 -0.00488 -0.00488 2.12130 R27 2.13121 -0.00193 0.00000 -0.01264 -0.01264 2.11858 A1 1.90572 -0.00200 0.00000 -0.00035 -0.00080 1.90492 A2 2.34957 0.00151 0.00000 0.00300 0.00262 2.35219 A3 2.02790 0.00050 0.00000 -0.00268 -0.00306 2.02484 A4 1.90287 -0.00069 0.00000 -0.00233 -0.00242 1.90045 A5 2.34685 0.00102 0.00000 0.00672 0.00675 2.35360 A6 2.03322 -0.00032 0.00000 -0.00420 -0.00418 2.02904 A7 2.11039 -0.00091 0.00000 0.01152 0.01165 2.12204 A8 1.87005 0.00011 0.00000 -0.00723 -0.00716 1.86288 A9 2.19329 0.00037 0.00000 -0.01543 -0.01564 2.17765 A10 1.10282 0.00353 0.00000 0.04551 0.04459 1.14740 A11 1.38206 0.00301 0.00000 0.05758 0.05728 1.43934 A12 1.86940 -0.00310 0.00000 -0.00522 -0.00556 1.86384 A13 2.08838 -0.00179 0.00000 -0.00731 -0.00830 2.08007 A14 2.19595 0.00489 0.00000 0.04214 0.04187 2.23782 A15 1.09985 0.00306 0.00000 0.04147 0.04065 1.14050 A16 1.41767 0.00196 0.00000 0.02091 0.01952 1.43719 A17 1.87470 0.00566 0.00000 0.01377 0.01360 1.88830 A18 1.47749 -0.00313 0.00000 -0.03570 -0.03563 1.44185 A19 2.15248 0.00714 0.00000 0.04295 0.04251 2.19498 A20 2.06312 0.00321 0.00000 0.02759 0.02735 2.09047 A21 2.12014 -0.00221 0.00000 -0.01353 -0.01326 2.10688 A22 2.02725 -0.00134 0.00000 -0.00651 -0.00649 2.02076 A23 2.11189 -0.00183 0.00000 -0.01732 -0.01686 2.09502 A24 2.06079 0.00203 0.00000 0.01445 0.01344 2.07423 A25 2.09606 -0.00010 0.00000 0.00549 0.00587 2.10192 A26 2.10661 0.00016 0.00000 -0.00235 -0.00226 2.10436 A27 2.04256 0.00077 0.00000 0.00251 0.00226 2.04482 A28 2.12525 -0.00092 0.00000 -0.00140 -0.00132 2.12393 A29 1.41726 -0.00209 0.00000 0.01975 0.02052 1.43778 A30 2.25902 0.00543 0.00000 0.04294 0.04264 2.30166 A31 2.11669 0.00206 0.00000 0.01094 0.01072 2.12741 A32 2.06245 -0.00254 0.00000 -0.03601 -0.03621 2.02624 A33 2.02611 0.00009 0.00000 0.01734 0.01765 2.04375 A34 1.97365 -0.00014 0.00000 0.00056 -0.00066 1.97299 A35 1.94595 0.00141 0.00000 0.01664 0.01715 1.96310 A36 1.84462 0.00032 0.00000 -0.00720 -0.00710 1.83752 A37 1.93212 -0.00138 0.00000 0.00083 0.00078 1.93290 A38 1.89903 -0.00018 0.00000 -0.01495 -0.01436 1.88466 A39 1.86240 0.00002 0.00000 0.00289 0.00274 1.86514 A40 1.96090 0.00057 0.00000 -0.01475 -0.01557 1.94533 A41 1.90964 0.00297 0.00000 0.01445 0.01449 1.92413 A42 1.89523 0.00127 0.00000 0.01475 0.01511 1.91035 A43 1.91898 -0.00278 0.00000 -0.00632 -0.00619 1.91279 A44 1.93189 -0.00093 0.00000 0.00179 0.00230 1.93419 A45 1.84332 -0.00111 0.00000 -0.00909 -0.00935 1.83398 D1 2.66300 -0.00197 0.00000 0.00442 0.00456 2.66756 D2 -0.01847 -0.00128 0.00000 0.03119 0.03104 0.01257 D3 -0.47781 -0.00051 0.00000 0.06143 0.06155 -0.41627 D4 3.12390 0.00018 0.00000 0.08820 0.08803 -3.07126 D5 -0.02107 0.00109 0.00000 -0.04290 -0.04316 -0.06423 D6 3.11991 -0.00006 0.00000 -0.08812 -0.08817 3.03174 D7 -0.06291 -0.00015 0.00000 -0.01912 -0.01888 -0.08179 D8 -2.70928 -0.00165 0.00000 -0.08403 -0.08325 -2.79253 D9 3.05299 0.00061 0.00000 -0.00937 -0.00947 3.04352 D10 0.40662 -0.00090 0.00000 -0.07428 -0.07384 0.33278 D11 0.05074 -0.00032 0.00000 0.03909 0.03920 0.08994 D12 -3.07036 -0.00095 0.00000 0.03114 0.03158 -3.03878 D13 1.73094 0.00400 0.00000 0.05851 0.05880 1.78974 D14 1.35778 0.00434 0.00000 0.05450 0.05440 1.41218 D15 -1.96018 0.00301 0.00000 0.03084 0.03175 -1.92842 D16 -2.33334 0.00335 0.00000 0.02683 0.02735 -2.30599 D17 0.04797 0.00095 0.00000 -0.00689 -0.00696 0.04101 D18 2.65519 -0.00009 0.00000 0.04377 0.04477 2.69996 D19 -2.60556 0.00212 0.00000 0.01225 0.01127 -2.59429 D20 0.00166 0.00107 0.00000 0.06291 0.06301 0.06466 D21 1.95370 -0.00272 0.00000 -0.03210 -0.03233 1.92136 D22 -0.13060 0.00088 0.00000 -0.01357 -0.01499 -0.14559 D23 -1.79594 -0.00530 0.00000 0.01104 0.01104 -1.78490 D24 -1.44498 -0.00488 0.00000 0.03116 0.03043 -1.41455 D25 1.94020 -0.00415 0.00000 -0.04857 -0.04958 1.89062 D26 2.29116 -0.00374 0.00000 -0.02845 -0.03019 2.26097 D27 -1.92758 0.00198 0.00000 -0.02515 -0.02335 -1.95092 D28 0.24498 -0.00065 0.00000 -0.05364 -0.05307 0.19191 D29 -1.32924 0.00301 0.00000 -0.03130 -0.03106 -1.36030 D30 1.63063 0.00362 0.00000 -0.01432 -0.01453 1.61611 D31 0.02653 -0.00159 0.00000 -0.07389 -0.07455 -0.04803 D32 2.98640 -0.00098 0.00000 -0.05691 -0.05802 2.92838 D33 2.75242 -0.00279 0.00000 -0.05453 -0.05445 2.69797 D34 -0.57090 -0.00218 0.00000 -0.03755 -0.03791 -0.60881 D35 -1.46999 0.00262 0.00000 0.00464 0.00563 -1.46436 D36 0.66656 0.00157 0.00000 -0.00317 -0.00265 0.66392 D37 2.67040 0.00253 0.00000 0.00177 0.00255 2.67295 D38 0.37608 0.00205 0.00000 -0.02347 -0.02358 0.35250 D39 2.51264 0.00100 0.00000 -0.03128 -0.03186 2.48078 D40 -1.76671 0.00196 0.00000 -0.02634 -0.02666 -1.79337 D41 3.11001 0.00190 0.00000 0.00324 0.00350 3.11352 D42 -1.03661 0.00085 0.00000 -0.00457 -0.00478 -1.04139 D43 0.96722 0.00181 0.00000 0.00037 0.00042 0.96764 D44 -2.95628 -0.00040 0.00000 0.04025 0.04033 -2.91595 D45 0.04589 -0.00037 0.00000 0.03030 0.03021 0.07609 D46 0.00529 0.00001 0.00000 0.05460 0.05449 0.05978 D47 3.00747 0.00004 0.00000 0.04465 0.04436 3.05183 D48 -1.63121 -0.00347 0.00000 -0.03897 -0.03825 -1.66945 D49 -2.92941 -0.00002 0.00000 -0.00322 -0.00314 -2.93255 D50 0.64220 0.00101 0.00000 0.01316 0.01288 0.65508 D51 1.36937 -0.00334 0.00000 -0.04911 -0.04857 1.32080 D52 0.07116 0.00011 0.00000 -0.01336 -0.01347 0.05770 D53 -2.64040 0.00114 0.00000 0.00302 0.00255 -2.63785 D54 0.99479 -0.00147 0.00000 -0.04143 -0.04220 0.95258 D55 -1.19575 -0.00065 0.00000 -0.05637 -0.05675 -1.25250 D56 3.07044 -0.00156 0.00000 -0.06401 -0.06451 3.00593 D57 -0.79350 0.00010 0.00000 -0.06756 -0.06785 -0.86135 D58 -2.98403 0.00093 0.00000 -0.08250 -0.08240 -3.06644 D59 1.28215 0.00001 0.00000 -0.09013 -0.09015 1.19200 D60 2.75603 0.00055 0.00000 -0.05133 -0.05175 2.70428 D61 0.56550 0.00138 0.00000 -0.06626 -0.06631 0.49919 D62 -1.45150 0.00046 0.00000 -0.07390 -0.07406 -1.52556 D63 0.27323 -0.00143 0.00000 0.06708 0.06686 0.34008 D64 -1.85804 -0.00365 0.00000 0.06321 0.06331 -1.79473 D65 2.39522 -0.00007 0.00000 0.07705 0.07704 2.47226 D66 2.47118 -0.00075 0.00000 0.09039 0.08999 2.56117 D67 0.33992 -0.00297 0.00000 0.08653 0.08643 0.42635 D68 -1.69001 0.00060 0.00000 0.10037 0.10017 -1.58984 D69 -1.77068 -0.00163 0.00000 0.08545 0.08523 -1.68544 D70 2.38124 -0.00385 0.00000 0.08158 0.08168 2.46293 D71 0.35132 -0.00027 0.00000 0.09543 0.09542 0.44674 Item Value Threshold Converged? Maximum Force 0.021009 0.000450 NO RMS Force 0.003650 0.000300 NO Maximum Displacement 0.328311 0.001800 NO RMS Displacement 0.074182 0.001200 NO Predicted change in Energy=-5.797376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203471 1.378740 1.063021 2 6 0 0.304353 1.349831 -1.216901 3 6 0 1.033813 0.206440 0.688068 4 1 0 1.823074 -0.163346 1.337663 5 6 0 1.067744 0.166302 -0.735039 6 1 0 1.826229 -0.271412 -1.376698 7 8 0 -0.259418 2.010891 -0.108437 8 8 0 -0.103497 1.912487 2.115951 9 8 0 0.088741 1.848255 -2.309688 10 6 0 -0.210858 -1.456183 -1.312667 11 6 0 0.574280 -2.411846 -0.652999 12 1 0 -0.118855 -1.331011 -2.402899 13 1 0 1.245799 -3.064457 -1.228598 14 6 0 0.638460 -2.384440 0.735042 15 1 0 1.397127 -2.971120 1.271033 16 6 0 -0.167837 -1.451422 1.392628 17 1 0 -0.041451 -1.224785 2.467002 18 6 0 -1.538620 -1.218211 0.795547 19 6 0 -1.499521 -0.962493 -0.701701 20 1 0 -1.627827 0.134985 -0.899656 21 1 0 -2.367618 -1.454487 -1.212799 22 1 0 -2.102271 -0.406766 1.321837 23 1 0 -2.105937 -2.176910 0.970289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.282335 0.000000 3 C 1.484703 2.338453 0.000000 4 H 2.253124 3.334968 1.087036 0.000000 5 C 2.334521 1.488522 1.424077 2.230534 0.000000 6 H 3.362822 2.229365 2.262637 2.716513 1.085642 7 O 1.409324 1.408379 2.358582 3.339952 2.357222 8 O 1.219745 3.404530 2.498584 2.937089 3.542473 9 O 3.407165 1.220287 3.546162 4.511942 2.503384 10 C 3.721874 2.854527 2.883828 3.582256 2.144980 11 C 4.177411 3.813274 2.977424 3.252379 2.626230 12 H 4.411263 2.961859 3.639571 4.373366 2.536084 13 H 5.106855 4.513579 3.797014 3.916042 3.273089 14 C 3.802408 4.226876 2.621292 2.588382 2.975182 15 H 4.515459 5.104369 3.250959 2.840681 3.738481 16 C 2.873383 3.857411 2.165381 2.371895 2.944598 17 H 2.968079 4.507701 2.523728 2.424564 3.663128 18 C 3.138563 3.747177 2.942549 3.564774 3.324561 19 C 3.390546 2.977622 3.116993 3.979608 2.804664 20 H 2.958493 2.304303 3.100049 4.123507 2.700775 21 H 4.451633 3.873454 4.235766 5.072849 3.828437 22 H 2.927706 3.914417 3.257715 3.932917 3.822060 23 H 4.240827 4.799082 3.951966 4.430183 4.297794 6 7 8 9 10 6 H 0.000000 7 O 3.341753 0.000000 8 O 4.548830 2.232016 0.000000 9 O 2.895224 2.234541 4.430278 0.000000 10 C 2.357436 3.670576 4.807795 3.464552 0.000000 11 C 2.583132 4.533454 5.179414 4.596610 1.401747 12 H 2.441145 4.056183 5.562421 3.187399 1.101244 13 H 2.856560 5.411063 6.146266 5.161616 2.171512 14 C 3.214829 4.564710 4.573947 5.242927 2.403355 15 H 3.805658 5.428399 5.178357 6.144902 3.399435 16 C 3.610801 3.774811 3.441399 4.965969 2.705641 17 H 4.378490 4.141255 3.157461 5.681311 3.790533 18 C 4.115493 3.588962 3.688403 4.657682 2.502828 19 C 3.463210 3.275795 4.260700 3.606730 1.509192 20 H 3.510446 2.453079 3.817982 2.805369 2.170298 21 H 4.360606 4.203923 5.248175 4.259692 2.159071 22 H 4.767969 3.359592 3.163013 4.803502 3.408714 23 H 4.959959 4.702229 4.695261 5.637093 3.053302 11 12 13 14 15 11 C 0.000000 12 H 2.170436 0.000000 13 H 1.099160 2.499220 0.000000 14 C 1.389794 3.395573 2.164986 0.000000 15 H 2.166048 4.299528 2.505946 1.098661 0.000000 16 C 2.378601 3.797753 3.386897 1.397518 2.184806 17 H 3.394503 4.871675 4.324219 2.192434 2.559207 18 C 2.826199 3.501216 3.906249 2.470512 3.452157 19 C 2.530543 2.221737 3.497521 2.942300 4.039410 20 H 3.375865 2.585706 4.313045 3.762419 4.848724 21 H 3.143991 2.547257 3.955886 3.700730 4.758456 22 H 3.883845 4.319934 4.977712 3.430325 4.338696 23 H 3.142264 4.005301 4.105724 2.762268 3.604535 16 17 18 19 20 16 C 0.000000 17 H 1.105268 0.000000 18 C 1.513255 2.243952 0.000000 19 C 2.529556 3.497920 1.519432 0.000000 20 H 3.146876 3.962316 2.170901 1.122544 0.000000 21 H 3.409882 4.359444 2.185524 1.121103 1.780947 22 H 2.199626 2.495503 1.119432 2.183312 2.335299 23 H 2.112092 2.721910 1.127602 2.153625 3.011667 21 22 23 21 H 0.000000 22 H 2.755451 0.000000 23 H 2.314356 1.804719 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 1.353629 1.211249 0.219619 2 6 0 1.553345 -1.062240 0.199253 3 6 0 0.263997 0.680086 1.076887 4 1 0 -0.130345 1.249650 1.914586 5 6 0 0.365334 -0.739796 1.036126 6 1 0 0.028733 -1.458695 1.776736 7 8 0 2.075287 0.133386 -0.331394 8 8 0 1.766501 2.326273 -0.052480 9 8 0 2.145940 -2.087519 -0.095252 10 6 0 -1.250780 -1.413824 -0.202744 11 6 0 -2.228705 -0.892878 0.655844 12 1 0 -1.015055 -2.489176 -0.174624 13 1 0 -2.789487 -1.563433 1.322202 14 6 0 -2.334659 0.486053 0.793141 15 1 0 -2.934895 0.922451 1.603283 16 6 0 -1.509496 1.272867 -0.014997 17 1 0 -1.383705 2.357044 0.159229 18 6 0 -1.283331 0.770380 -1.424357 19 6 0 -0.880374 -0.693724 -1.476289 20 1 0 0.224005 -0.773924 -1.660732 21 1 0 -1.359988 -1.208316 -2.349236 22 1 0 -0.554762 1.402578 -1.992372 23 1 0 -2.280083 0.875667 -1.940967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231966 0.8520892 0.6611167 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6591541297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.009958 -0.014348 -0.002637 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.449486616553E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003315134 0.000900721 -0.001012495 2 6 -0.000200984 -0.001539810 0.001927059 3 6 -0.004952040 -0.006516042 -0.010963109 4 1 0.003774115 0.001528317 0.003082164 5 6 -0.008104952 -0.002262096 0.006481283 6 1 0.007799575 0.000453664 0.000716856 7 8 -0.000059992 0.003293460 -0.000009108 8 8 -0.002527752 -0.000774542 0.001608491 9 8 -0.000770301 -0.000507148 -0.000108248 10 6 -0.009123480 0.006811665 0.004746928 11 6 -0.001981800 -0.000468094 -0.004520280 12 1 -0.001211082 -0.000282886 -0.000535613 13 1 0.000925449 0.000197509 -0.000447566 14 6 0.000624730 -0.001570032 -0.000218207 15 1 -0.000033978 0.000223405 0.000766983 16 6 -0.012727361 0.010543598 -0.002932667 17 1 -0.001897485 -0.002175505 -0.003443761 18 6 0.009934293 -0.004812718 0.004614845 19 6 0.014862289 -0.002264174 -0.001336115 20 1 -0.000558292 0.000524580 -0.001070264 21 1 0.000558809 -0.003741003 0.000927571 22 1 0.003725855 0.001532806 0.000111464 23 1 -0.001370751 0.000904323 0.001613787 ------------------------------------------------------------------- Cartesian Forces: Max 0.014862289 RMS 0.004377844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016260799 RMS 0.002327358 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10959 -0.00622 0.00295 0.00499 0.00820 Eigenvalues --- 0.00991 0.01030 0.01109 0.01407 0.01796 Eigenvalues --- 0.01906 0.02538 0.02676 0.02903 0.03427 Eigenvalues --- 0.03562 0.03762 0.04148 0.04215 0.04630 Eigenvalues --- 0.04868 0.05786 0.05843 0.05883 0.06184 Eigenvalues --- 0.06361 0.06514 0.06620 0.07303 0.08583 Eigenvalues --- 0.10760 0.11315 0.11674 0.14380 0.16457 Eigenvalues --- 0.16529 0.18837 0.19747 0.21259 0.23223 Eigenvalues --- 0.24453 0.24897 0.28370 0.31041 0.32295 Eigenvalues --- 0.34441 0.35629 0.36705 0.37788 0.38386 Eigenvalues --- 0.41738 0.43046 0.43375 0.43645 0.43845 Eigenvalues --- 0.52116 0.59551 0.64040 0.79335 1.02927 Eigenvalues --- 1.02996 1.05396 1.28719 Eigenvectors required to have negative eigenvalues: A15 R12 R8 A10 R9 1 -0.29292 -0.26950 0.26242 -0.24953 -0.24853 A16 D26 D25 A11 R10 1 -0.23019 0.20354 0.19335 -0.17985 -0.17655 RFO step: Lambda0=2.056284031D-04 Lambda=-7.11685079D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07378415 RMS(Int)= 0.00353805 Iteration 2 RMS(Cart)= 0.00420472 RMS(Int)= 0.00066794 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00066792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80568 0.00105 0.00000 0.00176 0.00179 2.80747 R2 2.66324 -0.00016 0.00000 -0.00008 -0.00024 2.66300 R3 2.30498 0.00169 0.00000 0.00096 0.00096 2.30595 R4 2.81290 0.00023 0.00000 0.00247 0.00255 2.81544 R5 2.66145 0.00022 0.00000 0.00071 0.00058 2.66203 R6 2.30601 0.00003 0.00000 0.00016 0.00016 2.30617 R7 2.05420 0.00346 0.00000 0.00243 0.00251 2.05671 R8 2.69112 -0.00684 0.00000 -0.00995 -0.00950 2.68161 R9 4.48223 -0.00181 0.00000 0.12342 0.12360 4.60583 R10 4.58176 -0.00094 0.00000 0.18210 0.18209 4.76385 R11 2.05157 0.00521 0.00000 0.00578 0.00600 2.05757 R12 4.45491 -0.00186 0.00000 0.07970 0.07920 4.53411 R13 4.61310 0.00033 0.00000 0.09172 0.09198 4.70507 R14 2.64892 -0.00243 0.00000 -0.00803 -0.00787 2.64104 R15 2.08105 0.00022 0.00000 0.00296 0.00309 2.08414 R16 2.85196 -0.01334 0.00000 -0.01590 -0.01585 2.83611 R17 2.07711 0.00068 0.00000 0.00044 0.00044 2.07755 R18 2.62633 0.00171 0.00000 0.00844 0.00866 2.63499 R19 2.07617 0.00023 0.00000 0.00091 0.00091 2.07707 R20 2.64093 0.00233 0.00000 -0.00417 -0.00413 2.63679 R21 2.08865 -0.00401 0.00000 -0.00176 -0.00174 2.08691 R22 2.85964 -0.01626 0.00000 -0.01615 -0.01660 2.84303 R23 2.87131 -0.00097 0.00000 0.00767 0.00724 2.87855 R24 2.11542 -0.00071 0.00000 0.00400 0.00400 2.11941 R25 2.13086 0.00017 0.00000 -0.00197 -0.00197 2.12889 R26 2.12130 0.00077 0.00000 0.00106 0.00106 2.12236 R27 2.11858 0.00079 0.00000 0.00367 0.00367 2.12224 A1 1.90492 0.00052 0.00000 -0.00036 -0.00082 1.90409 A2 2.35219 -0.00024 0.00000 0.00199 0.00184 2.35402 A3 2.02484 -0.00021 0.00000 0.00033 0.00018 2.02501 A4 1.90045 0.00153 0.00000 0.00328 0.00313 1.90358 A5 2.35360 -0.00075 0.00000 -0.00238 -0.00231 2.35129 A6 2.02904 -0.00078 0.00000 -0.00089 -0.00082 2.02822 A7 2.12204 -0.00183 0.00000 -0.01277 -0.01298 2.10906 A8 1.86288 0.00099 0.00000 0.00414 0.00410 1.86699 A9 2.17765 0.00038 0.00000 0.00795 0.00835 2.18600 A10 1.14740 -0.00355 0.00000 -0.03352 -0.03392 1.11348 A11 1.43934 -0.00369 0.00000 -0.04180 -0.04198 1.39735 A12 1.86384 -0.00017 0.00000 -0.00130 -0.00184 1.86200 A13 2.08007 0.00060 0.00000 0.00257 0.00151 2.08158 A14 2.23782 -0.00094 0.00000 -0.02427 -0.02395 2.21387 A15 1.14050 -0.00329 0.00000 -0.03326 -0.03390 1.10660 A16 1.43719 -0.00298 0.00000 -0.02556 -0.02637 1.41081 A17 1.88830 -0.00281 0.00000 -0.00093 -0.00149 1.88681 A18 1.44185 0.00130 0.00000 0.00875 0.00907 1.45093 A19 2.19498 -0.00216 0.00000 0.00444 0.00380 2.19878 A20 2.09047 -0.00066 0.00000 -0.00354 -0.00349 2.08698 A21 2.10688 -0.00015 0.00000 0.00045 -0.00036 2.10652 A22 2.02076 0.00063 0.00000 -0.00647 -0.00598 2.01479 A23 2.09502 0.00081 0.00000 0.00546 0.00599 2.10101 A24 2.07423 -0.00208 0.00000 -0.00322 -0.00422 2.07000 A25 2.10192 0.00129 0.00000 -0.00358 -0.00311 2.09881 A26 2.10436 0.00117 0.00000 -0.00157 -0.00090 2.10345 A27 2.04482 -0.00073 0.00000 0.01004 0.00891 2.05372 A28 2.12393 -0.00042 0.00000 -0.00882 -0.00831 2.11562 A29 1.43778 0.00016 0.00000 -0.02009 -0.01886 1.41892 A30 2.30166 -0.00024 0.00000 -0.04782 -0.04816 2.25350 A31 2.12741 -0.00003 0.00000 -0.00638 -0.00603 2.12137 A32 2.02624 0.00022 0.00000 0.03502 0.03357 2.05980 A33 2.04375 -0.00057 0.00000 -0.01734 -0.01657 2.02718 A34 1.97299 -0.00026 0.00000 0.01217 0.00796 1.98095 A35 1.96310 -0.00201 0.00000 -0.02095 -0.01935 1.94375 A36 1.83752 0.00066 0.00000 0.01106 0.01174 1.84926 A37 1.93290 0.00128 0.00000 -0.01012 -0.00920 1.92370 A38 1.88466 0.00019 0.00000 0.01071 0.01197 1.89663 A39 1.86514 0.00022 0.00000 -0.00090 -0.00139 1.86375 A40 1.94533 0.00319 0.00000 0.02250 0.01935 1.96468 A41 1.92413 -0.00112 0.00000 -0.00400 -0.00337 1.92076 A42 1.91035 -0.00146 0.00000 -0.01737 -0.01610 1.89424 A43 1.91279 -0.00060 0.00000 -0.00030 0.00042 1.91321 A44 1.93419 -0.00147 0.00000 -0.01193 -0.01069 1.92350 A45 1.83398 0.00130 0.00000 0.01005 0.00953 1.84350 D1 2.66756 -0.00025 0.00000 -0.03353 -0.03319 2.63437 D2 0.01257 0.00038 0.00000 -0.03541 -0.03545 -0.02288 D3 -0.41627 -0.00188 0.00000 -0.07887 -0.07868 -0.49494 D4 -3.07126 -0.00125 0.00000 -0.08075 -0.08093 3.13099 D5 -0.06423 0.00014 0.00000 0.05592 0.05587 -0.00836 D6 3.03174 0.00143 0.00000 0.09180 0.09181 3.12355 D7 -0.08179 0.00061 0.00000 0.03208 0.03221 -0.04958 D8 -2.79253 0.00192 0.00000 0.08433 0.08444 -2.70809 D9 3.04352 0.00007 0.00000 0.03301 0.03301 3.07653 D10 0.33278 0.00138 0.00000 0.08525 0.08525 0.41802 D11 0.08994 -0.00053 0.00000 -0.05450 -0.05459 0.03535 D12 -3.03878 -0.00010 0.00000 -0.05521 -0.05520 -3.09398 D13 1.78974 -0.00256 0.00000 -0.03206 -0.03171 1.75804 D14 1.41218 -0.00204 0.00000 -0.02037 -0.02052 1.39166 D15 -1.92842 -0.00331 0.00000 -0.03254 -0.03192 -1.96034 D16 -2.30599 -0.00279 0.00000 -0.02084 -0.02073 -2.32672 D17 0.04101 -0.00064 0.00000 0.00189 0.00185 0.04286 D18 2.69996 -0.00157 0.00000 -0.04689 -0.04647 2.65349 D19 -2.59429 0.00079 0.00000 0.00734 0.00711 -2.58717 D20 0.06466 -0.00014 0.00000 -0.04145 -0.04121 0.02346 D21 1.92136 -0.00001 0.00000 0.00914 0.00903 1.93040 D22 -0.14559 -0.00039 0.00000 -0.00436 -0.00466 -0.15025 D23 -1.78490 0.00078 0.00000 -0.01926 -0.01941 -1.80431 D24 -1.41455 0.00098 0.00000 -0.03417 -0.03424 -1.44879 D25 1.89062 0.00205 0.00000 0.03687 0.03625 1.92687 D26 2.26097 0.00225 0.00000 0.02196 0.02142 2.28238 D27 -1.95092 -0.00119 0.00000 0.02533 0.02598 -1.92494 D28 0.19191 -0.00104 0.00000 0.03404 0.03382 0.22574 D29 -1.36030 -0.00069 0.00000 0.03872 0.03828 -1.32202 D30 1.61611 -0.00044 0.00000 0.02922 0.02900 1.64511 D31 -0.04803 0.00147 0.00000 0.05686 0.05677 0.00874 D32 2.92838 0.00172 0.00000 0.04736 0.04750 2.97588 D33 2.69797 0.00110 0.00000 0.02758 0.02788 2.72586 D34 -0.60881 0.00134 0.00000 0.01809 0.01861 -0.59020 D35 -1.46436 0.00049 0.00000 0.07136 0.07213 -1.39223 D36 0.66392 0.00113 0.00000 0.08350 0.08361 0.74753 D37 2.67295 0.00123 0.00000 0.08342 0.08406 2.75701 D38 0.35250 0.00056 0.00000 0.08811 0.08820 0.44071 D39 2.48078 0.00120 0.00000 0.10025 0.09968 2.58046 D40 -1.79337 0.00129 0.00000 0.10017 0.10013 -1.69324 D41 3.11352 -0.00007 0.00000 0.06050 0.06092 -3.10875 D42 -1.04139 0.00056 0.00000 0.07264 0.07240 -0.96899 D43 0.96764 0.00066 0.00000 0.07256 0.07285 1.04049 D44 -2.91595 -0.00008 0.00000 -0.03909 -0.03964 -2.95559 D45 0.07609 -0.00001 0.00000 -0.04233 -0.04263 0.03347 D46 0.05978 0.00012 0.00000 -0.04774 -0.04802 0.01177 D47 3.05183 0.00019 0.00000 -0.05098 -0.05100 3.00083 D48 -1.66945 0.00019 0.00000 0.03209 0.03204 -1.63741 D49 -2.93255 -0.00102 0.00000 -0.00018 -0.00074 -2.93330 D50 0.65508 0.00007 0.00000 -0.02407 -0.02520 0.62988 D51 1.32080 0.00041 0.00000 0.02950 0.02973 1.35053 D52 0.05770 -0.00080 0.00000 -0.00277 -0.00306 0.05464 D53 -2.63785 0.00029 0.00000 -0.02666 -0.02752 -2.66537 D54 0.95258 0.00069 0.00000 0.10606 0.10495 1.05753 D55 -1.25250 0.00083 0.00000 0.12726 0.12684 -1.12566 D56 3.00593 0.00119 0.00000 0.13237 0.13145 3.13738 D57 -0.86135 0.00038 0.00000 0.13490 0.13467 -0.72668 D58 -3.06644 0.00052 0.00000 0.15611 0.15656 -2.90987 D59 1.19200 0.00089 0.00000 0.16121 0.16117 1.35316 D60 2.70428 0.00128 0.00000 0.11014 0.10963 2.81391 D61 0.49919 0.00142 0.00000 0.13134 0.13152 0.63072 D62 -1.52556 0.00179 0.00000 0.13645 0.13613 -1.38943 D63 0.34008 0.00071 0.00000 -0.15067 -0.15111 0.18897 D64 -1.79473 0.00040 0.00000 -0.16048 -0.16029 -1.95502 D65 2.47226 0.00003 0.00000 -0.16564 -0.16594 2.30632 D66 2.56117 -0.00116 0.00000 -0.17754 -0.17829 2.38288 D67 0.42635 -0.00147 0.00000 -0.18734 -0.18746 0.23889 D68 -1.58984 -0.00184 0.00000 -0.19251 -0.19311 -1.78295 D69 -1.68544 -0.00007 0.00000 -0.17794 -0.17810 -1.86354 D70 2.46293 -0.00038 0.00000 -0.18774 -0.18728 2.27565 D71 0.44674 -0.00076 0.00000 -0.19291 -0.19293 0.25381 Item Value Threshold Converged? Maximum Force 0.016261 0.000450 NO RMS Force 0.002327 0.000300 NO Maximum Displacement 0.348190 0.001800 NO RMS Displacement 0.073725 0.001200 NO Predicted change in Energy=-5.158253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221503 1.334303 1.098164 2 6 0 0.262065 1.346256 -1.182692 3 6 0 1.067426 0.188034 0.676692 4 1 0 1.880313 -0.167078 1.307283 5 6 0 1.063925 0.170359 -0.742243 6 1 0 1.849132 -0.212127 -1.392384 7 8 0 -0.251305 2.004300 -0.047871 8 8 0 -0.123617 1.800802 2.171614 9 8 0 -0.016068 1.839673 -2.263660 10 6 0 -0.195926 -1.465210 -1.326086 11 6 0 0.597253 -2.404526 -0.661417 12 1 0 -0.109027 -1.356064 -2.420105 13 1 0 1.310084 -3.026294 -1.221716 14 6 0 0.621699 -2.390606 0.732675 15 1 0 1.359077 -2.990941 1.284021 16 6 0 -0.185386 -1.458274 1.385607 17 1 0 -0.076304 -1.255559 2.465693 18 6 0 -1.526920 -1.140221 0.783481 19 6 0 -1.494706 -1.002533 -0.733203 20 1 0 -1.689531 0.065962 -1.019074 21 1 0 -2.329137 -1.596016 -1.194426 22 1 0 -1.975492 -0.222512 1.246578 23 1 0 -2.199678 -2.002690 1.053070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.281248 0.000000 3 C 1.485650 2.333965 0.000000 4 H 2.247115 3.332999 1.088364 0.000000 5 C 2.334853 1.489869 1.419049 2.231795 0.000000 6 H 3.353125 2.234124 2.247724 2.700223 1.088820 7 O 1.409199 1.408683 2.358573 3.330934 2.361212 8 O 1.220256 3.406865 2.500879 2.938597 3.543891 9 O 3.407888 1.220373 3.542251 4.513862 2.503539 10 C 3.726729 2.852132 2.887974 3.595907 2.145503 11 C 4.149235 3.801637 2.955158 3.244718 2.618081 12 H 4.441344 2.995235 3.654918 4.389144 2.553626 13 H 5.057831 4.496561 3.740953 3.859548 3.241770 14 C 3.764131 4.214512 2.617478 2.618847 2.988225 15 H 4.476198 5.108756 3.249583 2.871660 3.766520 16 C 2.836664 3.829068 2.186876 2.437300 2.956512 17 H 2.943842 4.493846 2.567606 2.520923 3.691099 18 C 3.046190 3.639900 2.916555 3.581984 3.279928 19 C 3.429297 2.967338 3.157494 4.031416 2.814666 20 H 3.121447 2.339797 3.239033 4.267321 2.769306 21 H 4.510931 3.920641 4.268554 5.100969 3.851937 22 H 2.696754 3.656371 3.122926 3.856681 3.653466 23 H 4.123066 4.719561 3.951569 4.481118 4.312354 6 7 8 9 10 6 H 0.000000 7 O 3.336480 0.000000 8 O 4.543754 2.232449 0.000000 9 O 2.906540 2.234314 4.436748 0.000000 10 C 2.399349 3.697891 4.786018 3.440006 0.000000 11 C 2.628332 4.531471 5.121572 4.577834 1.397581 12 H 2.489817 4.115796 5.572243 3.200914 1.102879 13 H 2.870407 5.396547 6.072153 5.149948 2.171622 14 C 3.281500 4.548252 4.493767 5.223029 2.400702 15 H 3.889100 5.414767 5.093820 6.149138 3.399787 16 C 3.661882 3.748149 3.353088 4.921613 2.711723 17 H 4.436306 4.120111 3.070841 5.652510 3.799454 18 C 4.122314 3.493759 3.542003 4.521892 2.515440 19 C 3.498644 3.325172 4.263394 3.550606 1.500803 20 H 3.569150 2.601707 3.955027 2.737795 2.160926 21 H 4.405936 4.312105 5.266205 4.277558 2.141269 22 H 4.646716 3.099534 2.894638 4.518154 3.365970 23 H 5.057591 4.589575 4.475234 5.525632 3.156627 11 12 13 14 15 11 C 0.000000 12 H 2.165892 0.000000 13 H 1.099390 2.497936 0.000000 14 C 1.394376 3.397685 2.167399 0.000000 15 H 2.170020 4.306820 2.506465 1.099140 0.000000 16 C 2.387095 3.807850 3.390169 1.395332 2.178246 17 H 3.398914 4.886941 4.319092 2.186067 2.543269 18 C 2.863268 3.509982 3.953059 2.486485 3.464778 19 C 2.519331 2.211499 3.493007 2.924845 4.020825 20 H 3.385352 2.546181 4.312865 3.800676 4.893150 21 H 3.082457 2.547303 3.910290 3.612829 4.657407 22 H 3.875647 4.267692 4.974804 3.422007 4.334161 23 H 3.305111 4.105106 4.305908 2.865886 3.700637 16 17 18 19 20 16 C 0.000000 17 H 1.104345 0.000000 18 C 1.504469 2.224281 0.000000 19 C 2.532069 3.508393 1.523262 0.000000 20 H 3.219975 4.061098 2.174977 1.123103 0.000000 21 H 3.357263 4.311339 2.182526 1.123043 1.789418 22 H 2.179660 2.482004 1.121546 2.181541 2.301775 23 H 2.112899 2.657523 1.126559 2.165196 2.972096 21 22 23 21 H 0.000000 22 H 2.823133 0.000000 23 H 2.287659 1.804644 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 1.342797 1.206555 0.243215 2 6 0 1.531623 -1.066594 0.208155 3 6 0 0.259621 0.671276 1.107717 4 1 0 -0.117196 1.247061 1.950934 5 6 0 0.351161 -0.743942 1.057928 6 1 0 0.044814 -1.445674 1.832042 7 8 0 2.083818 0.131272 -0.286402 8 8 0 1.714140 2.323177 -0.079714 9 8 0 2.097801 -2.096771 -0.119700 10 6 0 -1.273488 -1.414663 -0.172452 11 6 0 -2.235728 -0.849866 0.669172 12 1 0 -1.077737 -2.498988 -0.124894 13 1 0 -2.789727 -1.478512 1.380895 14 6 0 -2.328438 0.539662 0.739176 15 1 0 -2.945905 1.019672 1.511467 16 6 0 -1.475055 1.287717 -0.072676 17 1 0 -1.352777 2.376470 0.066040 18 6 0 -1.154023 0.753603 -1.442014 19 6 0 -0.899006 -0.748001 -1.463860 20 1 0 0.181656 -0.943589 -1.698966 21 1 0 -1.481216 -1.228314 -2.295458 22 1 0 -0.289296 1.300367 -1.901536 23 1 0 -2.055466 0.975608 -2.080175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165832 0.8678072 0.6699718 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4434167874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.006776 0.005012 0.005174 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.484016958144E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001176685 -0.000188399 -0.000664225 2 6 -0.000012425 -0.001055525 0.001099853 3 6 -0.004563443 -0.002020862 -0.006324949 4 1 0.001387894 -0.001019067 0.002199853 5 6 -0.003892707 0.000165154 0.005575149 6 1 0.003639139 -0.000716153 0.000051878 7 8 -0.000854783 0.001024673 -0.000602936 8 8 -0.000742948 -0.000006044 0.000858440 9 8 -0.000478168 -0.000210964 -0.000004583 10 6 -0.005607630 0.003184015 0.001216159 11 6 -0.001225778 -0.000839934 -0.000192744 12 1 -0.000133462 0.000962049 0.000266991 13 1 -0.000021245 -0.000299509 -0.000311447 14 6 -0.000317675 -0.000629831 -0.000832789 15 1 0.000269509 0.000472747 0.000251240 16 6 -0.007131386 0.006853618 -0.003751610 17 1 -0.000362289 -0.001059151 -0.002489425 18 6 0.007551393 -0.003028000 0.001611536 19 6 0.009385417 -0.001315992 0.001120178 20 1 -0.000434199 0.000371998 -0.000846676 21 1 0.000435119 -0.002059790 0.000950754 22 1 0.002676534 0.000772806 0.000066181 23 1 -0.000743552 0.000642160 0.000753173 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385417 RMS 0.002647351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011636214 RMS 0.001629184 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 20 21 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 --- -0.10904 -0.00150 0.00147 0.00455 0.00754 Eigenvalues --- 0.00979 0.01015 0.01116 0.01406 0.01774 Eigenvalues --- 0.01890 0.02610 0.02664 0.02917 0.03430 Eigenvalues --- 0.03576 0.03724 0.04151 0.04242 0.04633 Eigenvalues --- 0.04886 0.05764 0.05811 0.05874 0.06179 Eigenvalues --- 0.06384 0.06503 0.06636 0.07281 0.08377 Eigenvalues --- 0.10750 0.11318 0.11789 0.14484 0.16473 Eigenvalues --- 0.16523 0.18862 0.19776 0.21086 0.23180 Eigenvalues --- 0.24538 0.24931 0.28737 0.31007 0.32383 Eigenvalues --- 0.34534 0.35687 0.37773 0.38303 0.38849 Eigenvalues --- 0.41734 0.43143 0.43386 0.43653 0.43908 Eigenvalues --- 0.52151 0.59622 0.63876 0.79326 1.02903 Eigenvalues --- 1.02981 1.05378 1.29051 Eigenvectors required to have negative eigenvalues: A15 R12 R8 R9 A10 1 -0.28976 -0.26875 0.26820 -0.24931 -0.24388 A16 D26 D25 R10 A11 1 -0.22983 0.20265 0.19319 -0.17588 -0.17584 RFO step: Lambda0=9.066890612D-05 Lambda=-5.63513544D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.06369444 RMS(Int)= 0.00276518 Iteration 2 RMS(Cart)= 0.00295855 RMS(Int)= 0.00078204 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00078204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80747 0.00041 0.00000 0.01104 0.01096 2.81844 R2 2.66300 0.00008 0.00000 0.00060 0.00020 2.66320 R3 2.30595 0.00096 0.00000 0.00035 0.00035 2.30629 R4 2.81544 -0.00013 0.00000 -0.00904 -0.00876 2.80669 R5 2.66203 -0.00040 0.00000 0.00337 0.00320 2.66523 R6 2.30617 0.00003 0.00000 0.00026 0.00026 2.30644 R7 2.05671 0.00326 0.00000 0.02460 0.02491 2.08162 R8 2.68161 -0.00481 0.00000 -0.02069 -0.02042 2.66120 R9 4.60583 -0.00221 0.00000 -0.11073 -0.11190 4.49393 R10 4.76385 -0.00176 0.00000 -0.21137 -0.21082 4.55303 R11 2.05757 0.00392 0.00000 0.01555 0.01516 2.07273 R12 4.53411 -0.00170 0.00000 0.02702 0.02613 4.56024 R13 4.70507 -0.00031 0.00000 0.03454 0.03556 4.74063 R14 2.64104 -0.00100 0.00000 -0.00426 -0.00459 2.63646 R15 2.08414 -0.00021 0.00000 -0.00916 -0.00874 2.07540 R16 2.83611 -0.00850 0.00000 -0.03222 -0.03153 2.80457 R17 2.07755 0.00031 0.00000 0.00023 0.00023 2.07777 R18 2.63499 -0.00079 0.00000 0.00941 0.00897 2.64396 R19 2.07707 0.00005 0.00000 -0.00040 -0.00040 2.07667 R20 2.63679 0.00042 0.00000 -0.00428 -0.00437 2.63242 R21 2.08691 -0.00226 0.00000 -0.00796 -0.00735 2.07956 R22 2.84303 -0.01164 0.00000 -0.05291 -0.05324 2.78980 R23 2.87855 -0.00241 0.00000 -0.00575 -0.00522 2.87333 R24 2.11941 -0.00041 0.00000 0.00262 0.00262 2.12203 R25 2.12889 0.00013 0.00000 0.00153 0.00153 2.13041 R26 2.12236 0.00064 0.00000 0.00204 0.00204 2.12440 R27 2.12224 0.00037 0.00000 0.00723 0.00723 2.12947 A1 1.90409 0.00025 0.00000 0.00046 0.00041 1.90451 A2 2.35402 -0.00015 0.00000 -0.00424 -0.00423 2.34980 A3 2.02501 -0.00009 0.00000 0.00384 0.00386 2.02887 A4 1.90358 0.00078 0.00000 -0.00176 -0.00130 1.90228 A5 2.35129 -0.00027 0.00000 0.00523 0.00494 2.35623 A6 2.02822 -0.00051 0.00000 -0.00325 -0.00355 2.02467 A7 2.10906 0.00014 0.00000 -0.00592 -0.00752 2.10154 A8 1.86699 0.00048 0.00000 -0.00505 -0.00484 1.86215 A9 2.18600 -0.00082 0.00000 0.00188 0.00336 2.18936 A10 1.11348 -0.00262 0.00000 -0.00417 -0.00584 1.10764 A11 1.39735 -0.00265 0.00000 0.03069 0.02976 1.42712 A12 1.86200 0.00021 0.00000 0.01185 0.01105 1.87305 A13 2.08158 0.00051 0.00000 0.02712 0.02523 2.10682 A14 2.21387 -0.00078 0.00000 0.00663 0.00522 2.21909 A15 1.10660 -0.00224 0.00000 0.03611 0.03426 1.14085 A16 1.41081 -0.00218 0.00000 0.00250 0.00015 1.41096 A17 1.88681 -0.00170 0.00000 -0.00435 -0.00455 1.88226 A18 1.45093 0.00182 0.00000 -0.01944 -0.02052 1.43041 A19 2.19878 -0.00251 0.00000 -0.02814 -0.02975 2.16903 A20 2.08698 0.00007 0.00000 0.03454 0.03354 2.12052 A21 2.10652 -0.00062 0.00000 -0.02294 -0.02353 2.08299 A22 2.01479 0.00056 0.00000 0.01219 0.01216 2.02695 A23 2.10101 0.00042 0.00000 0.00304 0.00310 2.10411 A24 2.07000 -0.00125 0.00000 -0.00487 -0.00495 2.06505 A25 2.09881 0.00083 0.00000 0.00221 0.00221 2.10102 A26 2.10345 0.00046 0.00000 -0.00180 -0.00195 2.10150 A27 2.05372 -0.00024 0.00000 -0.00002 0.00006 2.05379 A28 2.11562 -0.00021 0.00000 -0.00135 -0.00153 2.11408 A29 1.41892 0.00121 0.00000 0.08913 0.08945 1.50838 A30 2.25350 -0.00124 0.00000 -0.02324 -0.02635 2.22715 A31 2.12137 -0.00030 0.00000 -0.02656 -0.02656 2.09481 A32 2.05980 0.00010 0.00000 0.01242 0.01268 2.07249 A33 2.02718 -0.00006 0.00000 0.00282 0.00220 2.02938 A34 1.98095 0.00047 0.00000 -0.01105 -0.01210 1.96884 A35 1.94375 -0.00164 0.00000 -0.03326 -0.03251 1.91124 A36 1.84926 0.00031 0.00000 0.03159 0.03167 1.88093 A37 1.92370 0.00080 0.00000 0.01601 0.01519 1.93889 A38 1.89663 -0.00028 0.00000 -0.00274 -0.00181 1.89482 A39 1.86375 0.00035 0.00000 0.00137 0.00147 1.86522 A40 1.96468 0.00177 0.00000 0.02812 0.02841 1.99308 A41 1.92076 -0.00078 0.00000 0.02842 0.02770 1.94846 A42 1.89424 -0.00059 0.00000 -0.00796 -0.00740 1.88684 A43 1.91321 -0.00012 0.00000 -0.00747 -0.00889 1.90432 A44 1.92350 -0.00107 0.00000 -0.03869 -0.03860 1.88490 A45 1.84350 0.00071 0.00000 -0.00460 -0.00484 1.83866 D1 2.63437 -0.00010 0.00000 0.00788 0.00856 2.64293 D2 -0.02288 0.00051 0.00000 0.02385 0.02344 0.00056 D3 -0.49494 -0.00074 0.00000 0.00154 0.00224 -0.49270 D4 3.13099 -0.00014 0.00000 0.01750 0.01712 -3.13508 D5 -0.00836 -0.00037 0.00000 -0.01151 -0.01113 -0.01949 D6 3.12355 0.00013 0.00000 -0.00657 -0.00617 3.11738 D7 -0.04958 0.00020 0.00000 0.01918 0.01929 -0.03029 D8 -2.70809 0.00057 0.00000 -0.06203 -0.06337 -2.77146 D9 3.07653 0.00025 0.00000 0.03769 0.03825 3.11479 D10 0.41802 0.00062 0.00000 -0.04353 -0.04441 0.37362 D11 0.03535 0.00007 0.00000 -0.00476 -0.00490 0.03046 D12 -3.09398 0.00003 0.00000 -0.01950 -0.01990 -3.11387 D13 1.75804 -0.00148 0.00000 0.03375 0.03368 1.79172 D14 1.39166 -0.00141 0.00000 0.04398 0.04576 1.43742 D15 -1.96034 -0.00176 0.00000 0.01213 0.01263 -1.94771 D16 -2.32672 -0.00168 0.00000 0.02237 0.02471 -2.30201 D17 0.04286 -0.00045 0.00000 -0.02544 -0.02526 0.01759 D18 2.65349 -0.00035 0.00000 0.07149 0.07177 2.72526 D19 -2.58717 -0.00018 0.00000 -0.00567 -0.00538 -2.59255 D20 0.02346 -0.00008 0.00000 0.09126 0.09166 0.11512 D21 1.93040 0.00078 0.00000 -0.03758 -0.03698 1.89342 D22 -0.15025 -0.00002 0.00000 -0.12288 -0.12161 -0.27186 D23 -1.80431 0.00122 0.00000 0.08393 0.08490 -1.71941 D24 -1.44879 0.00148 0.00000 0.10589 0.10514 -1.34366 D25 1.92687 0.00126 0.00000 -0.01870 -0.01896 1.90791 D26 2.28238 0.00152 0.00000 0.00326 0.00128 2.28366 D27 -1.92494 -0.00087 0.00000 -0.04977 -0.04967 -1.97462 D28 0.22574 -0.00106 0.00000 -0.10379 -0.10287 0.12287 D29 -1.32202 -0.00124 0.00000 -0.06456 -0.06462 -1.38664 D30 1.64511 -0.00117 0.00000 -0.06185 -0.06202 1.58309 D31 0.00874 0.00062 0.00000 -0.07784 -0.07844 -0.06969 D32 2.97588 0.00069 0.00000 -0.07513 -0.07583 2.90004 D33 2.72586 0.00078 0.00000 -0.01070 -0.01035 2.71550 D34 -0.59020 0.00086 0.00000 -0.00798 -0.00775 -0.59795 D35 -1.39223 -0.00002 0.00000 0.10799 0.10811 -1.28411 D36 0.74753 0.00049 0.00000 0.13868 0.13882 0.88635 D37 2.75701 0.00059 0.00000 0.14410 0.14385 2.90086 D38 0.44071 0.00006 0.00000 0.03559 0.03605 0.47676 D39 2.58046 0.00058 0.00000 0.06628 0.06676 2.64722 D40 -1.69324 0.00067 0.00000 0.07171 0.07179 -1.62145 D41 -3.10875 0.00012 0.00000 0.10575 0.10615 -3.00260 D42 -0.96899 0.00063 0.00000 0.13643 0.13685 -0.83214 D43 1.04049 0.00073 0.00000 0.14186 0.14189 1.18238 D44 -2.95559 0.00018 0.00000 0.02678 0.02673 -2.92886 D45 0.03347 0.00027 0.00000 0.00351 0.00346 0.03693 D46 0.01177 0.00022 0.00000 0.02957 0.02942 0.04118 D47 3.00083 0.00031 0.00000 0.00631 0.00615 3.00697 D48 -1.63741 0.00041 0.00000 -0.02765 -0.02902 -1.66643 D49 -2.93330 -0.00106 0.00000 -0.03040 -0.02974 -2.96304 D50 0.62988 -0.00032 0.00000 -0.00112 -0.00059 0.62929 D51 1.35053 0.00056 0.00000 -0.05113 -0.05250 1.29802 D52 0.05464 -0.00091 0.00000 -0.05389 -0.05322 0.00142 D53 -2.66537 -0.00017 0.00000 -0.02460 -0.02407 -2.68945 D54 1.05753 0.00107 0.00000 0.15447 0.15300 1.21054 D55 -1.12566 0.00096 0.00000 0.16845 0.16730 -0.95836 D56 3.13738 0.00120 0.00000 0.16557 0.16461 -2.98120 D57 -0.72668 0.00010 0.00000 0.02783 0.02726 -0.69942 D58 -2.90987 -0.00002 0.00000 0.04181 0.04156 -2.86831 D59 1.35316 0.00022 0.00000 0.03894 0.03887 1.39203 D60 2.81391 0.00086 0.00000 0.06282 0.06241 2.87631 D61 0.63072 0.00074 0.00000 0.07680 0.07670 0.70742 D62 -1.38943 0.00098 0.00000 0.07392 0.07401 -1.31542 D63 0.18897 0.00036 0.00000 -0.04206 -0.04259 0.14638 D64 -1.95502 0.00022 0.00000 -0.09265 -0.09245 -2.04747 D65 2.30632 0.00005 0.00000 -0.06052 -0.06065 2.24567 D66 2.38288 -0.00083 0.00000 -0.08204 -0.08287 2.30001 D67 0.23889 -0.00097 0.00000 -0.13263 -0.13272 0.10617 D68 -1.78295 -0.00114 0.00000 -0.10050 -0.10093 -1.88388 D69 -1.86354 -0.00012 0.00000 -0.07296 -0.07351 -1.93705 D70 2.27565 -0.00026 0.00000 -0.12355 -0.12336 2.15229 D71 0.25381 -0.00044 0.00000 -0.09141 -0.09157 0.16224 Item Value Threshold Converged? Maximum Force 0.011636 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.295629 0.001800 NO RMS Displacement 0.063797 0.001200 NO Predicted change in Energy=-3.796635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138556 1.342121 1.090722 2 6 0 0.270219 1.315878 -1.184256 3 6 0 1.022772 0.199982 0.719086 4 1 0 1.822895 -0.130349 1.400322 5 6 0 1.087806 0.179780 -0.687511 6 1 0 1.883269 -0.251230 -1.307616 7 8 0 -0.308247 1.981022 -0.083291 8 8 0 -0.252752 1.815733 2.145254 9 8 0 0.003555 1.771035 -2.284881 10 6 0 -0.200997 -1.466449 -1.357486 11 6 0 0.572231 -2.431483 -0.711515 12 1 0 -0.105754 -1.282578 -2.436041 13 1 0 1.252309 -3.078176 -1.284407 14 6 0 0.620265 -2.416594 0.686704 15 1 0 1.363705 -3.021619 1.224182 16 6 0 -0.146889 -1.461787 1.350267 17 1 0 -0.013062 -1.301855 2.430783 18 6 0 -1.465534 -1.099095 0.794316 19 6 0 -1.457674 -0.996925 -0.722729 20 1 0 -1.704025 0.058372 -1.021805 21 1 0 -2.305705 -1.624739 -1.118362 22 1 0 -1.819052 -0.141340 1.261977 23 1 0 -2.198511 -1.900664 1.096287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.278936 0.000000 3 C 1.491453 2.331152 0.000000 4 H 2.258544 3.344013 1.101544 0.000000 5 C 2.326849 1.485235 1.408245 2.235081 0.000000 6 H 3.366721 2.252326 2.247570 2.711307 1.096841 7 O 1.409303 1.410377 2.363795 3.346755 2.357652 8 O 1.220439 3.407197 2.504310 2.941169 3.535251 9 O 3.405420 1.220513 3.539891 4.528353 2.501856 10 C 3.741267 2.827259 2.930316 3.672439 2.195438 11 C 4.204309 3.789117 3.028897 3.364407 2.661783 12 H 4.403043 2.908658 3.664203 4.445785 2.573020 13 H 5.140107 4.503580 3.848765 4.027781 3.316266 14 C 3.810933 4.189793 2.647551 2.680016 2.974596 15 H 4.534427 5.080371 3.278730 2.932801 3.738937 16 C 2.830325 3.783279 2.127903 2.378083 2.893398 17 H 2.968056 4.472279 2.501674 2.409359 3.623660 18 C 2.936068 3.572069 2.808011 3.481304 3.217278 19 C 3.362690 2.923641 3.108702 4.002553 2.804521 20 H 3.083162 2.346348 3.238237 4.282696 2.814394 21 H 4.433590 3.909853 4.217177 5.061848 3.867536 22 H 2.462156 3.531656 2.913279 3.644591 3.514747 23 H 3.997195 4.652058 3.864150 4.404334 4.279026 6 7 8 9 10 6 H 0.000000 7 O 3.359265 0.000000 8 O 4.556011 2.235356 0.000000 9 O 2.928809 2.233452 4.437768 0.000000 10 C 2.413175 3.676973 4.800478 3.373901 0.000000 11 C 2.612980 4.543139 5.184648 4.523277 1.395153 12 H 2.508632 4.028340 5.532577 3.059306 1.098253 13 H 2.896597 5.428950 6.162640 5.106386 2.171429 14 C 3.203326 4.560050 4.560934 5.171739 2.399158 15 H 3.788800 5.434274 5.182787 6.093691 3.395859 16 C 3.556871 3.732835 3.374218 4.867038 2.708297 17 H 4.321517 4.145478 3.139798 5.628535 3.796497 18 C 4.043695 3.405382 3.433962 4.458398 2.522747 19 C 3.472758 3.255492 4.193830 3.498157 1.484117 20 H 3.611955 2.554524 3.901894 2.728443 2.167222 21 H 4.412465 4.250026 5.167461 4.269042 2.124154 22 H 4.508000 2.932013 2.657745 4.422587 3.351955 23 H 5.016006 4.475712 4.324109 5.455526 3.193682 11 12 13 14 15 11 C 0.000000 12 H 2.180283 0.000000 13 H 1.099510 2.528788 0.000000 14 C 1.399124 3.400681 2.173120 0.000000 15 H 2.172928 4.310546 2.511698 1.098928 0.000000 16 C 2.389223 3.790769 3.392930 1.393017 2.175056 17 H 3.390083 4.867744 4.308029 2.164614 2.511765 18 C 2.862738 3.509682 3.952786 2.469401 3.447532 19 C 2.485678 2.201072 3.462816 2.884405 3.981210 20 H 3.387772 2.520452 4.318195 3.800893 4.893033 21 H 3.016434 2.587109 3.847013 3.527974 4.572019 22 H 3.854564 4.232393 4.954022 3.384965 4.292713 23 H 3.350661 4.151988 4.354583 2.894726 3.736613 16 17 18 19 20 16 C 0.000000 17 H 1.100456 0.000000 18 C 1.476296 2.197455 0.000000 19 C 2.496310 3.482028 1.520502 0.000000 20 H 3.219050 4.077982 2.166772 1.124183 0.000000 21 H 3.283469 4.237558 2.154188 1.126869 1.790029 22 H 2.132488 2.444279 1.122932 2.191273 2.295382 23 H 2.113356 2.629760 1.127367 2.162037 2.927226 21 22 23 21 H 0.000000 22 H 2.846633 0.000000 23 H 2.234345 1.807392 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 1.389239 1.158503 0.244608 2 6 0 1.464891 -1.119149 0.233536 3 6 0 0.268347 0.681618 1.105196 4 1 0 -0.088789 1.296042 1.946823 5 6 0 0.311083 -0.725788 1.082016 6 1 0 -0.088679 -1.413064 1.837597 7 8 0 2.078005 0.044465 -0.275637 8 8 0 1.813832 2.255557 -0.080451 9 8 0 1.967551 -2.179495 -0.102102 10 6 0 -1.308826 -1.386801 -0.244220 11 6 0 -2.298566 -0.834234 0.569127 12 1 0 -1.076712 -2.459899 -0.216950 13 1 0 -2.916362 -1.476865 1.212769 14 6 0 -2.345784 0.557512 0.704635 15 1 0 -2.971162 1.019866 1.481019 16 6 0 -1.424570 1.309766 -0.020607 17 1 0 -1.312394 2.385868 0.180446 18 6 0 -1.042768 0.854123 -1.371928 19 6 0 -0.873091 -0.654358 -1.459237 20 1 0 0.193483 -0.889964 -1.725123 21 1 0 -1.486057 -1.023867 -2.329621 22 1 0 -0.108223 1.385325 -1.696622 23 1 0 -1.859929 1.165192 -2.083574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2296436 0.8812489 0.6734042 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9786484963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 -0.009408 0.008650 0.018290 Ang= -2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490187789680E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506124 0.000158079 0.000382166 2 6 0.000016442 0.000130411 -0.000296224 3 6 0.005257198 -0.001938457 0.003276434 4 1 -0.003484729 0.002523965 -0.002999085 5 6 0.001389246 -0.003816772 -0.005486466 6 1 -0.000803147 0.003098451 0.003120887 7 8 0.000768142 0.000243033 0.001383195 8 8 -0.000104243 -0.000033515 -0.000354900 9 8 0.000133623 0.000081516 -0.000314166 10 6 0.001703245 0.000681939 0.005393207 11 6 0.001987591 0.000507925 0.000155063 12 1 0.000243391 -0.001074794 -0.002269810 13 1 0.000404744 0.000211272 0.000145558 14 6 0.003391994 -0.002246862 -0.006949237 15 1 -0.000300475 -0.000570367 0.000051293 16 6 0.006381992 -0.002630861 0.008244072 17 1 -0.000308055 -0.000041643 0.002420704 18 6 -0.006777708 0.002143689 -0.001679270 19 6 -0.010329764 0.001814155 -0.000060579 20 1 0.001066771 -0.000069355 -0.001993912 21 1 0.000764118 -0.000935200 -0.001650766 22 1 -0.001878780 0.000938563 -0.001587804 23 1 -0.000027720 0.000824827 0.001069640 ------------------------------------------------------------------- Cartesian Forces: Max 0.010329764 RMS 0.002826140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012661817 RMS 0.001705194 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 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 --- -0.10906 -0.00056 0.00228 0.00641 0.00811 Eigenvalues --- 0.00998 0.01026 0.01120 0.01409 0.01818 Eigenvalues --- 0.01889 0.02639 0.02667 0.02972 0.03418 Eigenvalues --- 0.03588 0.03733 0.04154 0.04275 0.04644 Eigenvalues --- 0.04907 0.05817 0.05831 0.05898 0.06152 Eigenvalues --- 0.06427 0.06566 0.06705 0.07292 0.08603 Eigenvalues --- 0.10740 0.11385 0.11839 0.14615 0.16487 Eigenvalues --- 0.16523 0.18942 0.19789 0.21190 0.23205 Eigenvalues --- 0.24603 0.24940 0.29054 0.31036 0.32389 Eigenvalues --- 0.34588 0.35762 0.37758 0.38375 0.39758 Eigenvalues --- 0.41758 0.43227 0.43400 0.43657 0.43935 Eigenvalues --- 0.52230 0.59687 0.63895 0.79361 1.02907 Eigenvalues --- 1.03210 1.05414 1.29137 Eigenvectors required to have negative eigenvalues: A15 R12 R8 R9 A10 1 -0.29217 -0.26814 0.26762 -0.25265 -0.24445 A16 D26 D25 A11 A19 1 -0.22922 0.20255 0.18895 -0.17898 0.17237 RFO step: Lambda0=1.250003818D-05 Lambda=-3.80315282D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09006064 RMS(Int)= 0.01094964 Iteration 2 RMS(Cart)= 0.01023217 RMS(Int)= 0.00151482 Iteration 3 RMS(Cart)= 0.00015401 RMS(Int)= 0.00150777 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00150777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81844 -0.00045 0.00000 -0.00545 -0.00527 2.81316 R2 2.66320 -0.00045 0.00000 -0.00077 -0.00105 2.66215 R3 2.30629 -0.00029 0.00000 0.00007 0.00007 2.30636 R4 2.80669 0.00005 0.00000 -0.00272 -0.00267 2.80402 R5 2.66523 0.00091 0.00000 -0.00065 -0.00100 2.66423 R6 2.30644 0.00028 0.00000 0.00039 0.00039 2.30683 R7 2.08162 -0.00541 0.00000 -0.02498 -0.02554 2.05608 R8 2.66120 0.00192 0.00000 0.00837 0.00783 2.66902 R9 4.49393 0.00046 0.00000 0.04706 0.04796 4.54189 R10 4.55303 0.00121 0.00000 0.11859 0.11791 4.67094 R11 2.07273 -0.00491 0.00000 -0.02212 -0.02266 2.05007 R12 4.56024 0.00108 0.00000 0.08067 0.08088 4.64112 R13 4.74063 0.00089 0.00000 0.05286 0.05210 4.79273 R14 2.63646 0.00032 0.00000 -0.00777 -0.00617 2.63029 R15 2.07540 0.00176 0.00000 0.01119 0.01170 2.08710 R16 2.80457 0.00504 0.00000 0.02313 0.02302 2.82760 R17 2.07777 0.00005 0.00000 0.00077 0.00077 2.07855 R18 2.64396 -0.00257 0.00000 -0.00553 -0.00366 2.64030 R19 2.07667 0.00014 0.00000 0.00151 0.00151 2.07818 R20 2.63242 0.00517 0.00000 0.01023 0.01037 2.64279 R21 2.07956 0.00185 0.00000 0.00427 0.00456 2.08412 R22 2.78980 0.01266 0.00000 0.05813 0.05744 2.84724 R23 2.87333 0.00278 0.00000 0.00613 0.00526 2.87859 R24 2.12203 0.00073 0.00000 0.00638 0.00638 2.12841 R25 2.13041 -0.00028 0.00000 -0.00845 -0.00845 2.12196 R26 2.12440 0.00023 0.00000 0.00208 0.00208 2.12647 R27 2.12947 0.00053 0.00000 -0.00053 -0.00053 2.12894 A1 1.90451 -0.00003 0.00000 -0.00275 -0.00264 1.90186 A2 2.34980 0.00026 0.00000 0.00584 0.00566 2.35545 A3 2.02887 -0.00022 0.00000 -0.00298 -0.00317 2.02570 A4 1.90228 -0.00046 0.00000 -0.00064 -0.00062 1.90166 A5 2.35623 0.00005 0.00000 0.00083 0.00082 2.35705 A6 2.02467 0.00040 0.00000 -0.00019 -0.00020 2.02447 A7 2.10154 -0.00117 0.00000 -0.00484 -0.00617 2.09537 A8 1.86215 0.00006 0.00000 0.00251 0.00232 1.86447 A9 2.18936 0.00101 0.00000 0.02141 0.02235 2.21171 A10 1.10764 0.00092 0.00000 0.00056 0.00023 1.10787 A11 1.42712 0.00120 0.00000 -0.00747 -0.00856 1.41856 A12 1.87305 -0.00022 0.00000 -0.00246 -0.00258 1.87047 A13 2.10682 0.00062 0.00000 0.02785 0.02615 2.13297 A14 2.21909 -0.00079 0.00000 -0.04133 -0.04008 2.17901 A15 1.14085 0.00071 0.00000 -0.01641 -0.01789 1.12297 A16 1.41096 0.00124 0.00000 -0.00941 -0.01119 1.39977 A17 1.88226 0.00065 0.00000 0.00445 0.00400 1.88627 A18 1.43041 -0.00285 0.00000 -0.02132 -0.02045 1.40996 A19 2.16903 0.00275 0.00000 0.02569 0.02561 2.19465 A20 2.12052 -0.00260 0.00000 -0.03264 -0.03108 2.08944 A21 2.08299 0.00334 0.00000 0.02834 0.02527 2.10826 A22 2.02695 -0.00093 0.00000 0.00247 0.00389 2.03084 A23 2.10411 -0.00011 0.00000 0.00389 0.00453 2.10865 A24 2.06505 0.00086 0.00000 -0.00400 -0.00544 2.05961 A25 2.10102 -0.00072 0.00000 0.00218 0.00292 2.10394 A26 2.10150 0.00009 0.00000 -0.00180 -0.00039 2.10111 A27 2.05379 -0.00028 0.00000 0.01334 0.01044 2.06422 A28 2.11408 0.00012 0.00000 -0.01137 -0.00991 2.10418 A29 1.50838 -0.00178 0.00000 -0.00773 -0.00641 1.50197 A30 2.22715 0.00128 0.00000 -0.07073 -0.07013 2.15702 A31 2.09481 0.00081 0.00000 0.00929 0.01163 2.10644 A32 2.07249 -0.00052 0.00000 0.02387 0.01907 2.09156 A33 2.02938 0.00010 0.00000 -0.01387 -0.01252 2.01687 A34 1.96884 -0.00099 0.00000 0.03651 0.02868 1.99752 A35 1.91124 0.00241 0.00000 0.02223 0.02425 1.93549 A36 1.88093 -0.00049 0.00000 -0.01217 -0.00957 1.87136 A37 1.93889 -0.00136 0.00000 -0.05468 -0.05112 1.88777 A38 1.89482 0.00100 0.00000 0.01937 0.02002 1.91484 A39 1.86522 -0.00055 0.00000 -0.01270 -0.01382 1.85140 A40 1.99308 -0.00229 0.00000 -0.02921 -0.03558 1.95750 A41 1.94846 -0.00083 0.00000 -0.06894 -0.06521 1.88325 A42 1.88684 -0.00050 0.00000 -0.03589 -0.03403 1.85281 A43 1.90432 0.00200 0.00000 0.05437 0.05396 1.95828 A44 1.88490 0.00203 0.00000 0.05007 0.05021 1.93512 A45 1.83866 -0.00018 0.00000 0.03786 0.03288 1.87155 D1 2.64293 0.00003 0.00000 0.02995 0.03046 2.67339 D2 0.00056 -0.00016 0.00000 -0.01038 -0.01027 -0.00971 D3 -0.49270 0.00008 0.00000 0.00326 0.00350 -0.48921 D4 -3.13508 -0.00011 0.00000 -0.03706 -0.03723 3.11088 D5 -0.01949 0.00022 0.00000 0.02779 0.02782 0.00833 D6 3.11738 0.00019 0.00000 0.04900 0.04909 -3.11672 D7 -0.03029 0.00013 0.00000 0.02798 0.02807 -0.00221 D8 -2.77146 0.00121 0.00000 0.07516 0.07527 -2.69619 D9 3.11479 -0.00053 0.00000 0.03001 0.02998 -3.13842 D10 0.37362 0.00055 0.00000 0.07718 0.07717 0.45079 D11 0.03046 -0.00020 0.00000 -0.03421 -0.03437 -0.00391 D12 -3.11387 0.00031 0.00000 -0.03580 -0.03586 3.13345 D13 1.79172 0.00023 0.00000 -0.02684 -0.02655 1.76517 D14 1.43742 0.00015 0.00000 -0.02338 -0.02384 1.41358 D15 -1.94771 -0.00001 0.00000 0.01366 0.01441 -1.93330 D16 -2.30201 -0.00009 0.00000 0.01712 0.01712 -2.28489 D17 0.01759 0.00003 0.00000 -0.01039 -0.01053 0.00706 D18 2.72526 -0.00071 0.00000 -0.03986 -0.03915 2.68611 D19 -2.59255 0.00065 0.00000 -0.04324 -0.04368 -2.63623 D20 0.11512 -0.00008 0.00000 -0.07271 -0.07230 0.04282 D21 1.89342 -0.00163 0.00000 0.00265 0.00289 1.89632 D22 -0.27186 0.00008 0.00000 0.00905 0.01153 -0.26033 D23 -1.71941 -0.00076 0.00000 -0.00297 -0.00348 -1.72289 D24 -1.34366 -0.00091 0.00000 -0.01163 -0.01166 -1.35532 D25 1.90791 0.00031 0.00000 0.03974 0.03889 1.94680 D26 2.28366 0.00016 0.00000 0.03108 0.03071 2.31437 D27 -1.97462 -0.00071 0.00000 -0.00097 -0.00024 -1.97486 D28 0.12287 0.00203 0.00000 0.02488 0.02256 0.14543 D29 -1.38664 0.00098 0.00000 0.01650 0.01654 -1.37010 D30 1.58309 0.00115 0.00000 0.03027 0.03053 1.61362 D31 -0.06969 -0.00051 0.00000 -0.00207 -0.00172 -0.07141 D32 2.90004 -0.00034 0.00000 0.01170 0.01226 2.91230 D33 2.71550 -0.00129 0.00000 -0.00725 -0.00706 2.70845 D34 -0.59795 -0.00112 0.00000 0.00652 0.00693 -0.59102 D35 -1.28411 0.00042 0.00000 0.13392 0.13327 -1.15084 D36 0.88635 0.00063 0.00000 0.12810 0.12835 1.01469 D37 2.90086 -0.00034 0.00000 0.11455 0.11555 3.01641 D38 0.47676 0.00104 0.00000 0.14489 0.14380 0.62055 D39 2.64722 0.00126 0.00000 0.13906 0.13887 2.78609 D40 -1.62145 0.00028 0.00000 0.12552 0.12608 -1.49537 D41 -3.00260 -0.00010 0.00000 0.13256 0.13144 -2.87116 D42 -0.83214 0.00012 0.00000 0.12673 0.12651 -0.70563 D43 1.18238 -0.00085 0.00000 0.11318 0.11372 1.29609 D44 -2.92886 -0.00080 0.00000 -0.06818 -0.06811 -2.99697 D45 0.03693 -0.00122 0.00000 -0.06821 -0.06820 -0.03127 D46 0.04118 -0.00056 0.00000 -0.05426 -0.05400 -0.01281 D47 3.00697 -0.00099 0.00000 -0.05429 -0.05408 2.95289 D48 -1.66643 -0.00006 0.00000 0.02943 0.02959 -1.63684 D49 -2.96304 0.00104 0.00000 -0.00784 -0.00723 -2.97026 D50 0.62929 0.00007 0.00000 -0.05174 -0.05215 0.57713 D51 1.29802 -0.00049 0.00000 0.03045 0.03052 1.32855 D52 0.00142 0.00060 0.00000 -0.00683 -0.00630 -0.00488 D53 -2.68945 -0.00036 0.00000 -0.05073 -0.05122 -2.74067 D54 1.21054 -0.00102 0.00000 0.15421 0.15533 1.36586 D55 -0.95836 -0.00036 0.00000 0.18248 0.18290 -0.77546 D56 -2.98120 -0.00071 0.00000 0.19247 0.19191 -2.78929 D57 -0.69942 0.00113 0.00000 0.20222 0.20470 -0.49471 D58 -2.86831 0.00180 0.00000 0.23049 0.23227 -2.63604 D59 1.39203 0.00145 0.00000 0.24049 0.24128 1.63332 D60 2.87631 0.00001 0.00000 0.15451 0.15635 3.03266 D61 0.70742 0.00068 0.00000 0.18277 0.18392 0.89134 D62 -1.31542 0.00032 0.00000 0.19277 0.19293 -1.12249 D63 0.14638 -0.00095 0.00000 -0.22783 -0.22598 -0.07960 D64 -2.04747 0.00026 0.00000 -0.15801 -0.15526 -2.20273 D65 2.24567 -0.00161 0.00000 -0.25646 -0.25738 1.98829 D66 2.30001 0.00045 0.00000 -0.21311 -0.21264 2.08738 D67 0.10617 0.00166 0.00000 -0.14328 -0.14192 -0.03575 D68 -1.88388 -0.00021 0.00000 -0.24174 -0.24404 -2.12792 D69 -1.93705 -0.00040 0.00000 -0.24832 -0.24664 -2.18369 D70 2.15229 0.00081 0.00000 -0.17850 -0.17592 1.97636 D71 0.16224 -0.00106 0.00000 -0.27696 -0.27804 -0.11580 Item Value Threshold Converged? Maximum Force 0.012662 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.496903 0.001800 NO RMS Displacement 0.095401 0.001200 NO Predicted change in Energy=-3.723790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175403 1.313988 1.151164 2 6 0 0.216469 1.303234 -1.129822 3 6 0 1.062063 0.192241 0.736881 4 1 0 1.855138 -0.148666 1.399168 5 6 0 1.079835 0.185285 -0.675377 6 1 0 1.889830 -0.203756 -1.283206 7 8 0 -0.309624 1.963766 -0.000840 8 8 0 -0.214926 1.755127 2.220089 9 8 0 -0.121957 1.747241 -2.215402 10 6 0 -0.207106 -1.479822 -1.362791 11 6 0 0.600797 -2.418079 -0.726928 12 1 0 -0.083556 -1.294361 -2.444522 13 1 0 1.316083 -3.026335 -1.299827 14 6 0 0.617285 -2.430401 0.670108 15 1 0 1.338879 -3.058619 1.212360 16 6 0 -0.147294 -1.477007 1.350011 17 1 0 -0.041809 -1.343833 2.439715 18 6 0 -1.449248 -1.000688 0.759956 19 6 0 -1.510466 -1.057866 -0.761026 20 1 0 -1.795422 -0.067360 -1.212640 21 1 0 -2.273143 -1.812790 -1.103975 22 1 0 -1.673181 0.055458 1.080860 23 1 0 -2.264669 -1.637715 1.196047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.281380 0.000000 3 C 1.488661 2.331075 0.000000 4 H 2.241065 3.345002 1.088030 0.000000 5 C 2.329855 1.483823 1.412387 2.239722 0.000000 6 H 3.342000 2.257141 2.218730 2.683164 1.084850 7 O 1.408749 1.409850 2.358825 3.332954 2.355545 8 O 1.220476 3.407669 2.504639 2.929762 3.539002 9 O 3.407330 1.220721 3.540608 4.535249 2.501138 10 C 3.777784 2.824728 2.969041 3.695029 2.213896 11 C 4.199585 3.762738 3.028081 3.353191 2.647572 12 H 4.449663 2.926765 3.693745 4.454784 2.583158 13 H 5.113405 4.470260 3.817321 3.981976 3.280282 14 C 3.800937 4.164184 2.660928 2.696317 2.977599 15 H 4.525164 5.076552 3.297090 2.961292 3.762123 16 C 2.816616 3.743211 2.150549 2.403464 2.893312 17 H 2.961681 4.451433 2.545133 2.471755 3.646928 18 C 2.854866 3.413785 2.780341 3.471816 3.140538 19 C 3.481999 2.948408 3.228684 4.101265 2.874443 20 H 3.373401 2.435794 3.468897 4.489403 2.935913 21 H 4.567030 3.988538 4.304939 5.106636 3.926635 22 H 2.237432 3.164622 2.760179 3.548524 3.268076 23 H 3.829950 4.496097 3.824490 4.385355 4.243968 6 7 8 9 10 6 H 0.000000 7 O 3.343683 0.000000 8 O 4.532141 2.232716 0.000000 9 O 2.953416 2.233023 4.436472 0.000000 10 C 2.455977 3.704554 4.827212 3.338881 0.000000 11 C 2.621885 4.533943 5.173583 4.481943 1.391889 12 H 2.536204 4.078980 5.574516 3.050461 1.104447 13 H 2.880350 5.406607 6.131572 5.068852 2.171583 14 C 3.223780 4.540709 4.540227 5.130822 2.390794 15 H 3.831663 5.423446 5.157710 6.081109 3.393239 16 C 3.564390 3.700009 3.347879 4.807139 2.713462 17 H 4.346395 4.119253 3.111552 5.588495 3.808525 18 C 3.994879 3.265814 3.354110 4.262108 2.505701 19 C 3.544601 3.339187 4.298650 3.451347 1.496301 20 H 3.688451 2.793121 4.195598 2.664356 2.130808 21 H 4.466706 4.397123 5.292984 4.305425 2.108639 22 H 4.283813 2.582829 2.512613 4.016686 3.236956 23 H 5.046068 4.269122 4.094079 5.261855 3.287270 11 12 13 14 15 11 C 0.000000 12 H 2.163610 0.000000 13 H 1.099920 2.503808 0.000000 14 C 1.397188 3.388611 2.173499 0.000000 15 H 2.171611 4.302175 2.512498 1.099724 0.000000 16 C 2.399778 3.799461 3.400520 1.398503 2.174662 17 H 3.405081 4.884666 4.319590 2.178657 2.520554 18 C 2.902156 3.495717 3.999126 2.514500 3.494768 19 C 2.511727 2.219496 3.486339 2.908491 4.002004 20 H 3.391705 2.439990 4.294718 3.866505 4.965088 21 H 2.961093 2.619183 3.793889 3.447229 4.468132 22 H 3.815424 4.096002 4.909259 3.405062 4.334429 23 H 3.538036 4.257803 4.580332 3.034901 3.873603 16 17 18 19 20 16 C 0.000000 17 H 1.102868 0.000000 18 C 1.506695 2.218158 0.000000 19 C 2.547625 3.533195 1.523286 0.000000 20 H 3.357173 4.247850 2.209541 1.125281 0.000000 21 H 3.264051 4.213847 2.193752 1.126587 1.812885 22 H 2.179270 2.542808 1.126308 2.158358 2.300036 23 H 2.129040 2.564017 1.122894 2.176046 2.913413 21 22 23 21 H 0.000000 22 H 2.936632 0.000000 23 H 2.306691 1.797209 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 1.448450 1.110672 0.241653 2 6 0 1.376848 -1.169435 0.267725 3 6 0 0.307746 0.720778 1.115089 4 1 0 -0.023003 1.386895 1.909257 5 6 0 0.263189 -0.690880 1.123575 6 1 0 -0.149502 -1.293233 1.925921 7 8 0 2.072041 -0.055120 -0.244802 8 8 0 1.921455 2.169930 -0.137558 9 8 0 1.795117 -2.264283 -0.073625 10 6 0 -1.407257 -1.325720 -0.183301 11 6 0 -2.335960 -0.670240 0.619950 12 1 0 -1.251716 -2.412751 -0.065092 13 1 0 -2.965954 -1.231257 1.325776 14 6 0 -2.311402 0.726499 0.645442 15 1 0 -2.931851 1.280708 1.364670 16 6 0 -1.333103 1.385620 -0.105756 17 1 0 -1.172099 2.470718 0.008078 18 6 0 -0.860249 0.791305 -1.407036 19 6 0 -0.957140 -0.727206 -1.478713 20 1 0 0.023710 -1.203178 -1.757360 21 1 0 -1.713611 -1.045183 -2.250620 22 1 0 0.206111 1.085437 -1.619008 23 1 0 -1.477719 1.249277 -2.225499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194734 0.8885927 0.6800768 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1506161422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999321 0.021681 0.003941 0.029532 Ang= 4.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.482671794828E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000831357 0.001453704 -0.000216986 2 6 0.000403840 0.000354132 -0.000713086 3 6 -0.000812449 0.001041422 -0.006793898 4 1 0.002942815 -0.001426193 0.001003197 5 6 -0.000736969 0.000894879 0.009148081 6 1 0.002305690 -0.001151434 -0.004558748 7 8 -0.001012252 0.001316913 -0.000094273 8 8 0.001328866 0.001310709 0.000812053 9 8 0.000237756 0.000194641 -0.000181518 10 6 0.001137991 -0.000566244 -0.001817247 11 6 -0.003316489 0.002191416 -0.000314821 12 1 -0.001690583 -0.000224984 0.001191881 13 1 0.000078513 0.000386851 0.000376387 14 6 -0.003575230 0.005344447 0.005853065 15 1 -0.000337394 0.000026527 -0.000029145 16 6 -0.008934004 -0.000881528 -0.008925546 17 1 -0.000450077 -0.000206708 -0.001219419 18 6 0.003602611 -0.001377776 0.000752757 19 6 0.013795023 -0.005290294 -0.003376230 20 1 -0.002982017 -0.000477968 0.004404313 21 1 -0.001073391 0.001808993 0.002695587 22 1 -0.001177828 -0.003270053 0.002449052 23 1 -0.000565779 -0.001451450 -0.000445456 ------------------------------------------------------------------- Cartesian Forces: Max 0.013795023 RMS 0.003301177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010655206 RMS 0.002182700 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 17 18 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 --- -0.10754 0.00068 0.00252 0.00631 0.00788 Eigenvalues --- 0.01000 0.01057 0.01217 0.01409 0.01816 Eigenvalues --- 0.01910 0.02616 0.02662 0.03006 0.03413 Eigenvalues --- 0.03639 0.03733 0.04175 0.04268 0.04631 Eigenvalues --- 0.04891 0.05792 0.05860 0.05922 0.06186 Eigenvalues --- 0.06430 0.06625 0.06947 0.07326 0.08588 Eigenvalues --- 0.10753 0.11364 0.12165 0.15480 0.16494 Eigenvalues --- 0.16576 0.18951 0.19798 0.21150 0.23168 Eigenvalues --- 0.24632 0.24942 0.29081 0.31030 0.32409 Eigenvalues --- 0.34585 0.35728 0.37785 0.38341 0.39811 Eigenvalues --- 0.41766 0.43252 0.43410 0.43661 0.43944 Eigenvalues --- 0.52180 0.59725 0.63804 0.79363 1.02890 Eigenvalues --- 1.03179 1.05423 1.29536 Eigenvectors required to have negative eigenvalues: A15 R12 R8 A10 R9 1 0.29173 0.27504 -0.26479 0.24554 0.24462 A16 D26 D25 A11 A19 1 0.22990 -0.19644 -0.18276 0.18191 -0.17447 RFO step: Lambda0=4.101182208D-04 Lambda=-5.03833832D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04709834 RMS(Int)= 0.00127288 Iteration 2 RMS(Cart)= 0.00146744 RMS(Int)= 0.00044282 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00044281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81316 0.00167 0.00000 0.00228 0.00225 2.81541 R2 2.66215 0.00071 0.00000 0.00329 0.00320 2.66535 R3 2.30636 0.00076 0.00000 -0.00075 -0.00075 2.30561 R4 2.80402 0.00106 0.00000 0.00961 0.00969 2.81371 R5 2.66423 0.00067 0.00000 -0.00057 -0.00059 2.66364 R6 2.30683 0.00017 0.00000 -0.00076 -0.00076 2.30607 R7 2.05608 0.00094 0.00000 0.00581 0.00601 2.06209 R8 2.66902 -0.00502 0.00000 -0.00256 -0.00249 2.66653 R9 4.54189 0.00357 0.00000 0.08196 0.08211 4.62400 R10 4.67094 0.00203 0.00000 0.12223 0.12186 4.79280 R11 2.05007 0.00388 0.00000 0.01773 0.01754 2.06761 R12 4.64112 0.00078 0.00000 -0.00870 -0.00851 4.63262 R13 4.79273 0.00005 0.00000 0.01897 0.01891 4.81164 R14 2.63029 -0.00421 0.00000 -0.00146 -0.00143 2.62886 R15 2.08710 -0.00086 0.00000 -0.00434 -0.00425 2.08286 R16 2.82760 -0.00434 0.00000 -0.01387 -0.01366 2.81394 R17 2.07855 -0.00036 0.00000 -0.00089 -0.00089 2.07765 R18 2.64030 0.00084 0.00000 -0.00052 -0.00073 2.63957 R19 2.07818 -0.00025 0.00000 0.00000 0.00000 2.07818 R20 2.64279 -0.00724 0.00000 -0.01351 -0.01374 2.62905 R21 2.08412 -0.00131 0.00000 0.00160 0.00177 2.08589 R22 2.84724 -0.01066 0.00000 -0.03618 -0.03625 2.81099 R23 2.87859 -0.00307 0.00000 0.00653 0.00675 2.88534 R24 2.12841 -0.00213 0.00000 -0.00490 -0.00490 2.12351 R25 2.12196 0.00106 0.00000 0.00740 0.00740 2.12936 R26 2.12647 -0.00143 0.00000 -0.00249 -0.00249 2.12399 R27 2.12894 -0.00131 0.00000 -0.00308 -0.00308 2.12586 A1 1.90186 0.00009 0.00000 0.00476 0.00446 1.90633 A2 2.35545 -0.00024 0.00000 -0.00346 -0.00347 2.35199 A3 2.02570 0.00015 0.00000 -0.00084 -0.00086 2.02485 A4 1.90166 0.00012 0.00000 0.00003 0.00000 1.90166 A5 2.35705 -0.00015 0.00000 -0.00381 -0.00381 2.35324 A6 2.02447 0.00003 0.00000 0.00381 0.00382 2.02828 A7 2.09537 -0.00230 0.00000 -0.00072 -0.00150 2.09387 A8 1.86447 0.00038 0.00000 -0.00248 -0.00295 1.86153 A9 2.21171 0.00172 0.00000 -0.01358 -0.01305 2.19866 A10 1.10787 0.00331 0.00000 -0.01019 -0.01027 1.09760 A11 1.41856 0.00235 0.00000 -0.02493 -0.02469 1.39387 A12 1.87047 0.00080 0.00000 0.00135 0.00093 1.87140 A13 2.13297 -0.00348 0.00000 -0.03397 -0.03388 2.09909 A14 2.17901 0.00273 0.00000 0.01382 0.01334 2.19234 A15 1.12297 0.00311 0.00000 -0.03066 -0.03120 1.09177 A16 1.39977 0.00196 0.00000 -0.02057 -0.02107 1.37871 A17 1.88627 -0.00139 0.00000 -0.00313 -0.00340 1.88287 A18 1.40996 -0.00083 0.00000 0.01927 0.01957 1.42953 A19 2.19465 0.00333 0.00000 0.02883 0.02891 2.22355 A20 2.08944 0.00396 0.00000 0.02785 0.02669 2.11613 A21 2.10826 -0.00368 0.00000 -0.02593 -0.02617 2.08209 A22 2.03084 -0.00042 0.00000 -0.01954 -0.01968 2.01115 A23 2.10865 0.00056 0.00000 0.00403 0.00387 2.11252 A24 2.05961 -0.00120 0.00000 -0.00399 -0.00383 2.05578 A25 2.10394 0.00063 0.00000 -0.00092 -0.00093 2.10302 A26 2.10111 -0.00053 0.00000 0.00104 0.00101 2.10212 A27 2.06422 0.00107 0.00000 0.00167 0.00155 2.06578 A28 2.10418 -0.00040 0.00000 -0.00012 -0.00007 2.10410 A29 1.50197 -0.00367 0.00000 -0.06378 -0.06362 1.43835 A30 2.15702 0.00492 0.00000 0.03930 0.03915 2.19617 A31 2.10644 -0.00019 0.00000 -0.01469 -0.01456 2.09188 A32 2.09156 0.00115 0.00000 0.01763 0.01790 2.10946 A33 2.01687 -0.00127 0.00000 -0.00358 -0.00399 2.01287 A34 1.99752 -0.00208 0.00000 -0.03437 -0.03457 1.96295 A35 1.93549 0.00020 0.00000 -0.01164 -0.01132 1.92417 A36 1.87136 0.00041 0.00000 0.00861 0.00888 1.88024 A37 1.88777 0.00118 0.00000 0.03058 0.03025 1.91802 A38 1.91484 0.00122 0.00000 0.01225 0.01228 1.92712 A39 1.85140 -0.00086 0.00000 -0.00356 -0.00388 1.84753 A40 1.95750 0.00369 0.00000 0.03438 0.03455 1.99206 A41 1.88325 0.00241 0.00000 0.04908 0.04980 1.93305 A42 1.85281 0.00039 0.00000 0.01603 0.01646 1.86927 A43 1.95828 -0.00463 0.00000 -0.05051 -0.05230 1.90599 A44 1.93512 -0.00209 0.00000 -0.03279 -0.03347 1.90165 A45 1.87155 0.00047 0.00000 -0.01283 -0.01512 1.85643 D1 2.67339 0.00101 0.00000 0.01658 0.01652 2.68991 D2 -0.00971 0.00079 0.00000 0.05239 0.05226 0.04256 D3 -0.48921 0.00147 0.00000 0.04600 0.04602 -0.44318 D4 3.11088 0.00125 0.00000 0.08181 0.08177 -3.09054 D5 0.00833 -0.00008 0.00000 -0.03653 -0.03640 -0.02807 D6 -3.11672 -0.00044 0.00000 -0.05965 -0.05966 3.10681 D7 -0.00221 0.00115 0.00000 0.02539 0.02538 0.02317 D8 -2.69619 0.00013 0.00000 0.05895 0.05823 -2.63797 D9 -3.13842 0.00028 0.00000 0.01787 0.01812 -3.12030 D10 0.45079 -0.00075 0.00000 0.05143 0.05097 0.50175 D11 -0.00391 -0.00065 0.00000 0.00769 0.00760 0.00369 D12 3.13345 0.00004 0.00000 0.01358 0.01331 -3.13642 D13 1.76517 0.00305 0.00000 0.02701 0.02723 1.79240 D14 1.41358 0.00326 0.00000 0.02572 0.02607 1.43965 D15 -1.93330 0.00260 0.00000 -0.01232 -0.01215 -1.94546 D16 -2.28489 0.00280 0.00000 -0.01361 -0.01332 -2.29821 D17 0.00706 -0.00115 0.00000 -0.04611 -0.04590 -0.03883 D18 2.68611 -0.00213 0.00000 -0.09643 -0.09660 2.58951 D19 -2.63623 0.00003 0.00000 -0.01192 -0.01159 -2.64782 D20 0.04282 -0.00095 0.00000 -0.06225 -0.06230 -0.01948 D21 1.89632 0.00037 0.00000 0.02986 0.02983 1.92615 D22 -0.26033 -0.00008 0.00000 0.04162 0.04271 -0.21762 D23 -1.72289 -0.00286 0.00000 -0.02458 -0.02423 -1.74712 D24 -1.35532 -0.00250 0.00000 -0.03233 -0.03223 -1.38755 D25 1.94680 -0.00314 0.00000 0.02157 0.02171 1.96851 D26 2.31437 -0.00279 0.00000 0.01382 0.01371 2.32808 D27 -1.97486 0.00199 0.00000 0.04842 0.04821 -1.92665 D28 0.14543 -0.00241 0.00000 0.03739 0.03787 0.18330 D29 -1.37010 0.00249 0.00000 0.04055 0.04027 -1.32983 D30 1.61362 0.00247 0.00000 0.03413 0.03398 1.64760 D31 -0.07141 0.00042 0.00000 0.06054 0.06139 -0.01003 D32 2.91230 0.00040 0.00000 0.05412 0.05510 2.96741 D33 2.70845 -0.00007 0.00000 0.00049 0.00069 2.70914 D34 -0.59102 -0.00010 0.00000 -0.00593 -0.00560 -0.59662 D35 -1.15084 0.00190 0.00000 -0.02396 -0.02390 -1.17474 D36 1.01469 0.00020 0.00000 -0.03029 -0.02993 0.98477 D37 3.01641 0.00206 0.00000 -0.01427 -0.01430 3.00212 D38 0.62055 0.00006 0.00000 0.00344 0.00321 0.62376 D39 2.78609 -0.00164 0.00000 -0.00289 -0.00282 2.78327 D40 -1.49537 0.00022 0.00000 0.01313 0.01281 -1.48256 D41 -2.87116 0.00049 0.00000 -0.04517 -0.04456 -2.91572 D42 -0.70563 -0.00122 0.00000 -0.05150 -0.05059 -0.75621 D43 1.29609 0.00064 0.00000 -0.03548 -0.03496 1.26113 D44 -2.99697 0.00067 0.00000 -0.00179 -0.00166 -2.99864 D45 -0.03127 0.00150 0.00000 0.01465 0.01501 -0.01626 D46 -0.01281 0.00064 0.00000 -0.00773 -0.00746 -0.02027 D47 2.95289 0.00147 0.00000 0.00871 0.00921 2.96210 D48 -1.63684 -0.00243 0.00000 0.00381 0.00386 -1.63298 D49 -2.97026 0.00031 0.00000 0.01216 0.01193 -2.95834 D50 0.57713 0.00144 0.00000 0.01472 0.01470 0.59183 D51 1.32855 -0.00161 0.00000 0.02040 0.02066 1.34920 D52 -0.00488 0.00112 0.00000 0.02875 0.02873 0.02385 D53 -2.74067 0.00226 0.00000 0.03132 0.03150 -2.70917 D54 1.36586 -0.00235 0.00000 -0.06423 -0.06448 1.30138 D55 -0.77546 -0.00252 0.00000 -0.07006 -0.07039 -0.84586 D56 -2.78929 -0.00184 0.00000 -0.06463 -0.06484 -2.85413 D57 -0.49471 -0.00198 0.00000 -0.01888 -0.01887 -0.51358 D58 -2.63604 -0.00215 0.00000 -0.02471 -0.02478 -2.66082 D59 1.63332 -0.00147 0.00000 -0.01928 -0.01922 1.61409 D60 3.03266 -0.00111 0.00000 -0.01361 -0.01354 3.01912 D61 0.89134 -0.00128 0.00000 -0.01944 -0.01945 0.87188 D62 -1.12249 -0.00060 0.00000 -0.01401 -0.01390 -1.13639 D63 -0.07960 0.00047 0.00000 0.00395 0.00389 -0.07571 D64 -2.20273 -0.00199 0.00000 -0.04827 -0.04699 -2.24972 D65 1.98829 0.00198 0.00000 0.02473 0.02420 2.01249 D66 2.08738 0.00017 0.00000 -0.01187 -0.01240 2.07498 D67 -0.03575 -0.00229 0.00000 -0.06409 -0.06329 -0.09904 D68 -2.12792 0.00168 0.00000 0.00892 0.00791 -2.12001 D69 -2.18369 0.00046 0.00000 0.00728 0.00714 -2.17655 D70 1.97636 -0.00201 0.00000 -0.04494 -0.04374 1.93262 D71 -0.11580 0.00197 0.00000 0.02806 0.02745 -0.08835 Item Value Threshold Converged? Maximum Force 0.010655 0.000450 NO RMS Force 0.002183 0.000300 NO Maximum Displacement 0.292067 0.001800 NO RMS Displacement 0.047278 0.001200 NO Predicted change in Energy=-2.668609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241807 1.337072 1.150986 2 6 0 0.211083 1.309776 -1.128328 3 6 0 1.070828 0.175587 0.722817 4 1 0 1.874103 -0.187402 1.366039 5 6 0 1.077439 0.181631 -0.688223 6 1 0 1.899462 -0.162611 -1.322965 7 8 0 -0.277823 1.982625 0.009671 8 8 0 -0.060371 1.826741 2.226859 9 8 0 -0.143792 1.751043 -2.209315 10 6 0 -0.180366 -1.459627 -1.365340 11 6 0 0.619186 -2.392849 -0.713375 12 1 0 -0.088229 -1.286132 -2.449893 13 1 0 1.359103 -2.989774 -1.265629 14 6 0 0.596945 -2.406945 0.683180 15 1 0 1.307308 -3.030298 1.245505 16 6 0 -0.204113 -1.478821 1.340766 17 1 0 -0.111798 -1.349369 2.433061 18 6 0 -1.497481 -1.035910 0.754495 19 6 0 -1.493112 -1.083425 -0.771617 20 1 0 -1.842990 -0.093726 -1.173339 21 1 0 -2.243068 -1.848139 -1.115577 22 1 0 -1.747622 0.002354 1.104024 23 1 0 -2.307117 -1.702760 1.166197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279685 0.000000 3 C 1.489850 2.335013 0.000000 4 H 2.243805 3.350977 1.091213 0.000000 5 C 2.327234 1.488952 1.411069 2.234021 0.000000 6 H 3.334262 2.248651 2.232988 2.689237 1.094131 7 O 1.410444 1.409538 2.364915 3.343581 2.359528 8 O 1.220077 3.405616 2.503610 2.922323 3.535350 9 O 3.407592 1.220321 3.543270 4.540113 2.503634 10 C 3.785717 2.806956 2.932544 3.646893 2.175842 11 C 4.186952 3.748089 2.977162 3.280667 2.615067 12 H 4.467264 2.928286 3.680506 4.429366 2.572273 13 H 5.080352 4.452295 3.749205 3.878684 3.235821 14 C 3.789806 4.152646 2.625949 2.650245 2.968559 15 H 4.496460 5.066857 3.256813 2.901352 3.756146 16 C 2.857292 3.747678 2.178165 2.446913 2.918265 17 H 2.997619 4.456322 2.578572 2.536239 3.674324 18 C 2.968733 3.459257 2.839884 3.530090 3.192813 19 C 3.544736 2.959550 3.223699 4.087856 2.866191 20 H 3.434538 2.488185 3.486872 4.502666 2.973225 21 H 4.632222 3.999431 4.296169 5.086016 3.915145 22 H 2.396144 3.244884 2.849384 3.636145 3.350411 23 H 3.967093 4.547697 3.890410 4.451836 4.294766 6 7 8 9 10 6 H 0.000000 7 O 3.334445 0.000000 8 O 4.516604 2.233272 0.000000 9 O 2.936422 2.235060 4.437603 0.000000 10 C 2.451476 3.707999 4.870165 3.319945 0.000000 11 C 2.642853 4.524621 5.187650 4.471221 1.391131 12 H 2.546210 4.095140 5.618074 3.047194 1.102199 13 H 2.878911 5.388012 6.116469 5.062073 2.172845 14 C 3.279970 4.526274 4.554021 5.118992 2.387061 15 H 3.895037 5.400864 5.140470 6.074759 3.390678 16 C 3.640453 3.709293 3.425283 4.799868 2.706279 17 H 4.422815 4.123417 3.183213 5.582583 3.800620 18 C 4.076483 3.339743 3.525324 4.287628 2.531409 19 C 3.558292 3.389395 4.417315 3.452803 1.489073 20 H 3.746076 2.856659 4.292700 2.713613 2.160294 21 H 4.477116 4.450070 5.425936 4.307822 2.113780 22 H 4.383914 2.698035 2.726896 4.075340 3.269777 23 H 5.124772 4.363215 4.316277 5.291768 3.315247 11 12 13 14 15 11 C 0.000000 12 H 2.177327 0.000000 13 H 1.099447 2.529753 0.000000 14 C 1.396803 3.397327 2.172195 0.000000 15 H 2.171880 4.318056 2.511995 1.099725 0.000000 16 C 2.394319 3.797322 3.394101 1.391233 2.168076 17 H 3.394591 4.883420 4.305205 2.163993 2.499935 18 C 2.911392 3.509516 4.007314 2.504285 3.476423 19 C 2.485918 2.198044 3.466028 2.869927 3.962506 20 H 3.399977 2.476006 4.318450 3.840694 4.939498 21 H 2.941254 2.596070 3.781731 3.407854 4.424634 22 H 3.826449 4.128450 4.921364 3.388041 4.306924 23 H 3.545738 4.262997 4.583814 3.027005 3.851326 16 17 18 19 20 16 C 0.000000 17 H 1.103806 0.000000 18 C 1.487510 2.199081 0.000000 19 C 2.505997 3.499817 1.526858 0.000000 20 H 3.305319 4.192826 2.173392 1.123965 0.000000 21 H 3.213620 4.169402 2.170895 1.124957 1.800378 22 H 2.152288 2.503880 1.123714 2.182136 2.281383 23 H 2.122086 2.559151 1.126808 2.191187 2.877122 21 22 23 21 H 0.000000 22 H 2.931965 0.000000 23 H 2.287297 1.795637 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 1.481745 1.100673 0.228161 2 6 0 1.370628 -1.176274 0.239425 3 6 0 0.320941 0.730211 1.085450 4 1 0 -0.003371 1.400362 1.883237 5 6 0 0.275549 -0.679760 1.117636 6 1 0 -0.076373 -1.286869 1.957094 7 8 0 2.075437 -0.072597 -0.282053 8 8 0 2.004715 2.152301 -0.102248 9 8 0 1.765461 -2.278848 -0.103537 10 6 0 -1.412358 -1.317873 -0.098123 11 6 0 -2.306173 -0.618031 0.705968 12 1 0 -1.276926 -2.406300 0.010628 13 1 0 -2.909074 -1.134848 1.466358 14 6 0 -2.269646 0.777489 0.658564 15 1 0 -2.858780 1.374779 1.369592 16 6 0 -1.333108 1.386270 -0.170780 17 1 0 -1.162149 2.474502 -0.100690 18 6 0 -0.935935 0.761481 -1.460965 19 6 0 -1.039085 -0.761531 -1.427969 20 1 0 -0.071373 -1.205534 -1.788095 21 1 0 -1.829610 -1.090168 -2.157762 22 1 0 0.109596 1.068062 -1.735929 23 1 0 -1.602175 1.183223 -2.265922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2164224 0.8791584 0.6760881 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3162217128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.007366 -0.009667 0.006053 Ang= 1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498335673395E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000882278 -0.001624618 -0.000413168 2 6 0.001009033 -0.000332809 0.001464179 3 6 -0.000355659 0.004344436 -0.003291913 4 1 0.000015485 -0.001348999 0.000560590 5 6 -0.000105079 0.000663328 0.000292031 6 1 -0.001865523 -0.001012567 0.000089814 7 8 0.000398851 -0.000735344 0.000037165 8 8 -0.000338665 0.000146344 0.000691156 9 8 -0.000137999 0.000285059 -0.000245155 10 6 -0.001861251 0.001108523 -0.001161362 11 6 0.001189025 -0.001944253 -0.000258062 12 1 0.001288272 -0.000023799 0.000065803 13 1 0.000010338 0.000048834 0.000027577 14 6 0.000378942 -0.002574684 0.000589414 15 1 0.000467960 0.000304245 -0.000216413 16 6 0.000150613 0.000397206 0.005841908 17 1 0.000517711 0.000645287 -0.000420755 18 6 0.002521239 -0.000197991 -0.004422641 19 6 -0.003687820 0.002203041 0.004175133 20 1 0.001202797 0.000149825 -0.000884135 21 1 -0.000481912 -0.000567878 -0.000424626 22 1 -0.000254464 0.000282668 0.000118409 23 1 0.000820384 -0.000215856 -0.002214950 ------------------------------------------------------------------- Cartesian Forces: Max 0.005841908 RMS 0.001576951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003004527 RMS 0.000815773 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 17 18 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 --- -0.10612 -0.00225 0.00437 0.00459 0.00866 Eigenvalues --- 0.01007 0.01045 0.01327 0.01437 0.01762 Eigenvalues --- 0.01894 0.02615 0.02668 0.03024 0.03456 Eigenvalues --- 0.03664 0.03716 0.04203 0.04297 0.04614 Eigenvalues --- 0.04870 0.05760 0.05848 0.06003 0.06292 Eigenvalues --- 0.06400 0.06549 0.06985 0.07294 0.08402 Eigenvalues --- 0.10767 0.11348 0.12409 0.15969 0.16481 Eigenvalues --- 0.16798 0.18917 0.19785 0.21078 0.23199 Eigenvalues --- 0.24686 0.24946 0.29076 0.31026 0.32429 Eigenvalues --- 0.34575 0.35686 0.37832 0.38307 0.39826 Eigenvalues --- 0.41750 0.43265 0.43409 0.43663 0.43952 Eigenvalues --- 0.52180 0.59874 0.63856 0.79356 1.02903 Eigenvalues --- 1.03119 1.05413 1.29683 Eigenvectors required to have negative eigenvalues: A15 R12 R8 R9 A10 1 0.28688 0.27481 -0.26612 0.24713 0.24419 A16 D26 D25 A11 A19 1 0.22624 -0.19569 -0.18320 0.17897 -0.17317 RFO step: Lambda0=1.286867727D-05 Lambda=-2.30639383D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.08607642 RMS(Int)= 0.00397449 Iteration 2 RMS(Cart)= 0.00495436 RMS(Int)= 0.00123324 Iteration 3 RMS(Cart)= 0.00001399 RMS(Int)= 0.00123322 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81541 -0.00098 0.00000 -0.00690 -0.00687 2.80854 R2 2.66535 -0.00089 0.00000 0.00174 0.00152 2.66688 R3 2.30561 0.00075 0.00000 0.00065 0.00065 2.30627 R4 2.81371 -0.00080 0.00000 0.00398 0.00409 2.81780 R5 2.66364 -0.00043 0.00000 -0.00107 -0.00123 2.66241 R6 2.30607 0.00036 0.00000 0.00080 0.00080 2.30687 R7 2.06209 0.00221 0.00000 0.00702 0.00688 2.06898 R8 2.66653 -0.00103 0.00000 -0.00101 -0.00051 2.66602 R9 4.62400 -0.00069 0.00000 0.06240 0.06115 4.68514 R10 4.79280 -0.00027 0.00000 0.17806 0.17931 4.97210 R11 2.06761 -0.00018 0.00000 0.00558 0.00606 2.07367 R12 4.63262 -0.00027 0.00000 -0.05298 -0.05553 4.57708 R13 4.81164 -0.00046 0.00000 -0.15256 -0.15111 4.66053 R14 2.62886 0.00300 0.00000 0.00994 0.00981 2.63867 R15 2.08286 0.00011 0.00000 -0.00177 -0.00044 2.08241 R16 2.81394 0.00046 0.00000 -0.00174 -0.00200 2.81194 R17 2.07765 -0.00003 0.00000 -0.00033 -0.00033 2.07733 R18 2.63957 0.00125 0.00000 0.00464 0.00432 2.64390 R19 2.07818 0.00002 0.00000 0.00050 0.00050 2.07868 R20 2.62905 0.00186 0.00000 0.00041 0.00025 2.62930 R21 2.08589 -0.00037 0.00000 -0.00335 -0.00240 2.08349 R22 2.81099 0.00133 0.00000 -0.00120 -0.00096 2.81003 R23 2.88534 -0.00292 0.00000 -0.00065 -0.00063 2.88471 R24 2.12351 0.00035 0.00000 0.00052 0.00052 2.12404 R25 2.12936 -0.00127 0.00000 -0.00253 -0.00253 2.12683 R26 2.12399 0.00007 0.00000 -0.00207 -0.00207 2.12191 R27 2.12586 0.00084 0.00000 0.00562 0.00562 2.13148 A1 1.90633 -0.00051 0.00000 -0.00696 -0.00692 1.89940 A2 2.35199 0.00021 0.00000 0.00433 0.00425 2.35624 A3 2.02485 0.00030 0.00000 0.00252 0.00246 2.02731 A4 1.90166 0.00034 0.00000 0.00618 0.00639 1.90805 A5 2.35324 0.00002 0.00000 -0.00332 -0.00343 2.34981 A6 2.02828 -0.00035 0.00000 -0.00285 -0.00297 2.02532 A7 2.09387 -0.00044 0.00000 0.01040 0.00910 2.10297 A8 1.86153 0.00095 0.00000 0.01420 0.01425 1.87578 A9 2.19866 -0.00011 0.00000 -0.00294 -0.00211 2.19656 A10 1.09760 0.00031 0.00000 -0.01239 -0.01581 1.08179 A11 1.39387 0.00022 0.00000 -0.05797 -0.06084 1.33303 A12 1.87140 -0.00075 0.00000 -0.01329 -0.01366 1.85774 A13 2.09909 0.00069 0.00000 -0.01664 -0.01861 2.08048 A14 2.19234 0.00009 0.00000 0.00382 0.00545 2.19780 A15 1.09177 0.00028 0.00000 -0.00301 -0.00678 1.08499 A16 1.37871 0.00050 0.00000 0.04543 0.04117 1.41987 A17 1.88287 0.00001 0.00000 -0.00015 -0.00024 1.88263 A18 1.42953 0.00073 0.00000 0.09027 0.08920 1.51873 A19 2.22355 -0.00141 0.00000 -0.01169 -0.01463 2.20892 A20 2.11613 -0.00096 0.00000 -0.02316 -0.02331 2.09283 A21 2.08209 0.00035 0.00000 0.00237 0.00264 2.08473 A22 2.01115 0.00072 0.00000 0.00392 0.00314 2.01429 A23 2.11252 -0.00011 0.00000 -0.00946 -0.00915 2.10337 A24 2.05578 0.00035 0.00000 0.00649 0.00595 2.06173 A25 2.10302 -0.00026 0.00000 0.00291 0.00296 2.10598 A26 2.10212 0.00026 0.00000 -0.00370 -0.00361 2.09851 A27 2.06578 -0.00092 0.00000 -0.00815 -0.00900 2.05678 A28 2.10410 0.00060 0.00000 0.00843 0.00871 2.11282 A29 1.43835 0.00176 0.00000 -0.05736 -0.05883 1.37952 A30 2.19617 -0.00230 0.00000 -0.00777 -0.01031 2.18585 A31 2.09188 0.00037 0.00000 0.02681 0.02664 2.11852 A32 2.10946 -0.00120 0.00000 -0.01121 -0.01120 2.09826 A33 2.01287 0.00100 0.00000 -0.00787 -0.00769 2.00518 A34 1.96295 0.00299 0.00000 0.03646 0.03597 1.99892 A35 1.92417 -0.00092 0.00000 -0.00216 -0.00209 1.92208 A36 1.88024 -0.00022 0.00000 0.01735 0.01820 1.89844 A37 1.91802 -0.00088 0.00000 -0.00894 -0.00962 1.90840 A38 1.92712 -0.00195 0.00000 -0.04675 -0.04646 1.88066 A39 1.84753 0.00084 0.00000 0.00201 0.00138 1.84891 A40 1.99206 -0.00128 0.00000 -0.03601 -0.03750 1.95456 A41 1.93305 -0.00070 0.00000 0.00936 0.01024 1.94329 A42 1.86927 0.00041 0.00000 0.00100 0.00129 1.87056 A43 1.90599 0.00141 0.00000 0.02200 0.02187 1.92786 A44 1.90165 0.00025 0.00000 0.01062 0.01146 1.91311 A45 1.85643 -0.00003 0.00000 -0.00555 -0.00595 1.85047 D1 2.68991 0.00007 0.00000 0.04165 0.04320 2.73311 D2 0.04256 -0.00064 0.00000 0.00485 0.00461 0.04717 D3 -0.44318 0.00024 0.00000 0.05859 0.05981 -0.38337 D4 -3.09054 -0.00048 0.00000 0.02180 0.02123 -3.06931 D5 -0.02807 0.00028 0.00000 -0.01373 -0.01321 -0.04128 D6 3.10681 0.00015 0.00000 -0.02710 -0.02628 3.08053 D7 0.02317 -0.00063 0.00000 -0.01481 -0.01438 0.00879 D8 -2.63797 -0.00066 0.00000 0.03154 0.02934 -2.60863 D9 -3.12030 -0.00012 0.00000 -0.00872 -0.00776 -3.12807 D10 0.50175 -0.00015 0.00000 0.03762 0.03595 0.53770 D11 0.00369 0.00020 0.00000 0.01748 0.01700 0.02069 D12 -3.13642 -0.00020 0.00000 0.01268 0.01177 -3.12465 D13 1.79240 -0.00099 0.00000 -0.07132 -0.07171 1.72069 D14 1.43965 -0.00098 0.00000 -0.09799 -0.09519 1.34445 D15 -1.94546 0.00016 0.00000 -0.02065 -0.01981 -1.96527 D16 -2.29821 0.00017 0.00000 -0.04732 -0.04329 -2.34150 D17 -0.03883 0.00075 0.00000 0.00583 0.00570 -0.03314 D18 2.58951 0.00098 0.00000 -0.05130 -0.05090 2.53861 D19 -2.64782 0.00007 0.00000 -0.03921 -0.04006 -2.68788 D20 -0.01948 0.00029 0.00000 -0.09634 -0.09666 -0.11614 D21 1.92615 0.00026 0.00000 0.09108 0.09036 2.01651 D22 -0.21762 0.00114 0.00000 0.15207 0.15018 -0.06744 D23 -1.74712 0.00010 0.00000 -0.06733 -0.06684 -1.81395 D24 -1.38755 -0.00006 0.00000 -0.09771 -0.10083 -1.48837 D25 1.96851 0.00025 0.00000 -0.00539 -0.00635 1.96216 D26 2.32808 0.00009 0.00000 -0.03577 -0.04034 2.28774 D27 -1.92665 -0.00053 0.00000 0.09609 0.09618 -1.83046 D28 0.18330 0.00010 0.00000 0.16848 0.16870 0.35200 D29 -1.32983 -0.00079 0.00000 0.02579 0.02576 -1.30408 D30 1.64760 -0.00095 0.00000 0.02571 0.02447 1.67207 D31 -0.01003 -0.00017 0.00000 0.02926 0.02813 0.01811 D32 2.96741 -0.00033 0.00000 0.02919 0.02685 2.99425 D33 2.70914 0.00033 0.00000 -0.01563 -0.01576 2.69338 D34 -0.59662 0.00016 0.00000 -0.01570 -0.01705 -0.61366 D35 -1.17474 -0.00057 0.00000 -0.07467 -0.07244 -1.24718 D36 0.98477 -0.00021 0.00000 -0.06516 -0.06380 0.92097 D37 3.00212 -0.00038 0.00000 -0.06631 -0.06478 2.93734 D38 0.62376 -0.00023 0.00000 0.05110 0.05132 0.67508 D39 2.78327 0.00013 0.00000 0.06061 0.05996 2.84323 D40 -1.48256 -0.00004 0.00000 0.05946 0.05898 -1.42359 D41 -2.91572 -0.00016 0.00000 0.00244 0.00310 -2.91263 D42 -0.75621 0.00020 0.00000 0.01195 0.01174 -0.74447 D43 1.26113 0.00003 0.00000 0.01080 0.01076 1.27189 D44 -2.99864 -0.00004 0.00000 0.00300 0.00406 -2.99458 D45 -0.01626 -0.00037 0.00000 -0.02042 -0.02043 -0.03669 D46 -0.02027 -0.00018 0.00000 0.00171 0.00158 -0.01869 D47 2.96210 -0.00051 0.00000 -0.02171 -0.02291 2.93920 D48 -1.63298 0.00102 0.00000 0.04310 0.04493 -1.58805 D49 -2.95834 -0.00025 0.00000 0.01335 0.01520 -2.94314 D50 0.59183 -0.00095 0.00000 -0.00682 -0.00577 0.58605 D51 1.34920 0.00065 0.00000 0.01850 0.01905 1.36826 D52 0.02385 -0.00062 0.00000 -0.01125 -0.01068 0.01317 D53 -2.70917 -0.00131 0.00000 -0.03142 -0.03165 -2.74083 D54 1.30138 -0.00002 0.00000 -0.05749 -0.05909 1.24229 D55 -0.84586 -0.00033 0.00000 -0.07019 -0.07102 -0.91688 D56 -2.85413 -0.00072 0.00000 -0.08111 -0.08180 -2.93593 D57 -0.51358 0.00030 0.00000 0.04289 0.04245 -0.47113 D58 -2.66082 -0.00001 0.00000 0.03019 0.03052 -2.63031 D59 1.61409 -0.00040 0.00000 0.01928 0.01974 1.63383 D60 3.01912 -0.00025 0.00000 0.01579 0.01500 3.03413 D61 0.87188 -0.00056 0.00000 0.00309 0.00307 0.87496 D62 -1.13639 -0.00095 0.00000 -0.00782 -0.00770 -1.14409 D63 -0.07571 -0.00007 0.00000 -0.06177 -0.06173 -0.13744 D64 -2.24972 0.00068 0.00000 -0.06501 -0.06445 -2.31417 D65 2.01249 -0.00019 0.00000 -0.07636 -0.07624 1.93625 D66 2.07498 0.00021 0.00000 -0.04545 -0.04595 2.02903 D67 -0.09904 0.00096 0.00000 -0.04869 -0.04867 -0.14771 D68 -2.12001 0.00009 0.00000 -0.06004 -0.06046 -2.18047 D69 -2.17655 -0.00044 0.00000 -0.07584 -0.07567 -2.25221 D70 1.93262 0.00031 0.00000 -0.07909 -0.07838 1.85423 D71 -0.08835 -0.00056 0.00000 -0.09043 -0.09018 -0.17853 Item Value Threshold Converged? Maximum Force 0.003005 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.303896 0.001800 NO RMS Displacement 0.086104 0.001200 NO Predicted change in Energy=-9.287584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305993 1.283145 1.209435 2 6 0 0.123681 1.335978 -1.062261 3 6 0 1.112492 0.153541 0.678032 4 1 0 1.947068 -0.254190 1.257643 5 6 0 1.027571 0.197694 -0.729515 6 1 0 1.825607 -0.075166 -1.431536 7 8 0 -0.304098 1.955162 0.128782 8 8 0 0.089301 1.741682 2.319490 9 8 0 -0.304607 1.816137 -2.099676 10 6 0 -0.143585 -1.483331 -1.354960 11 6 0 0.635071 -2.409304 -0.657834 12 1 0 -0.015829 -1.366638 -2.443257 13 1 0 1.388627 -3.012947 -1.183353 14 6 0 0.573955 -2.403048 0.739908 15 1 0 1.271098 -3.018351 1.327591 16 6 0 -0.226539 -1.443085 1.351118 17 1 0 -0.177753 -1.262006 2.437585 18 6 0 -1.482007 -0.988478 0.696662 19 6 0 -1.482266 -1.107131 -0.825245 20 1 0 -1.854447 -0.156569 -1.292948 21 1 0 -2.204461 -1.913556 -1.142012 22 1 0 -1.706989 0.073720 0.987310 23 1 0 -2.338502 -1.604221 1.089044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279612 0.000000 3 C 1.486215 2.324763 0.000000 4 H 2.249188 3.351914 1.094856 0.000000 5 C 2.336323 1.491116 1.410798 2.235727 0.000000 6 H 3.336010 2.241482 2.238552 2.697868 1.097337 7 O 1.411251 1.408889 2.356744 3.350121 2.366159 8 O 1.220424 3.406174 2.502698 2.926144 3.544106 9 O 3.406924 1.220743 3.533845 4.541793 2.504276 10 C 3.798899 2.847035 2.896573 3.564732 2.142109 11 C 4.150803 3.801608 2.929274 3.167792 2.637354 12 H 4.524056 3.038215 3.650548 4.334417 2.544156 13 H 5.035270 4.530773 3.683430 3.725730 3.262599 14 C 3.725624 4.175030 2.613426 2.602130 3.021395 15 H 4.410018 5.097857 3.241602 2.846474 3.825433 16 C 2.781366 3.697330 2.189810 2.479270 2.931549 17 H 2.867081 4.369131 2.600871 2.631125 3.689722 18 C 2.936009 3.327934 2.834781 3.551399 3.120732 19 C 3.612646 2.933262 3.252984 4.101983 2.830373 20 H 3.605856 2.488755 3.575424 4.578925 2.957868 21 H 4.695804 3.998260 4.311337 5.074153 3.882468 22 H 2.358844 3.024135 2.837517 3.678687 3.231204 23 H 3.917235 4.397185 3.894615 4.496345 4.229007 6 7 8 9 10 6 H 0.000000 7 O 3.330536 0.000000 8 O 4.515074 2.235965 0.000000 9 O 2.925961 2.232791 4.437312 0.000000 10 C 2.422088 3.748398 4.894541 3.386299 0.000000 11 C 2.732068 4.533141 5.137413 4.562484 1.396323 12 H 2.466246 4.211038 5.688275 3.214265 1.101966 13 H 2.980454 5.410095 6.046872 5.198726 2.171831 14 C 3.420648 4.487588 4.461923 5.161069 2.397752 15 H 4.072175 5.352964 5.003841 6.131989 3.399073 16 C 3.718289 3.612230 3.343687 4.747273 2.707648 17 H 4.515765 3.961906 3.017848 5.484323 3.799151 18 C 4.037782 3.221021 3.543495 4.131785 2.499081 19 C 3.517750 3.417000 4.524922 3.399493 1.488016 20 H 3.683562 2.980655 4.520091 2.635220 2.165915 21 H 4.439026 4.493693 5.532098 4.293854 2.116046 22 H 4.283949 2.499000 2.789886 3.812110 3.217898 23 H 5.102072 4.210714 4.313154 5.099364 3.287162 11 12 13 14 15 11 C 0.000000 12 H 2.167616 0.000000 13 H 1.099273 2.504035 0.000000 14 C 1.399091 3.399195 2.175914 0.000000 15 H 2.171954 4.313193 2.513700 1.099991 0.000000 16 C 2.389946 3.800990 3.390689 1.391365 2.173691 17 H 3.399793 4.884648 4.316310 2.179254 2.532983 18 C 2.887114 3.485940 3.984153 2.495969 3.478225 19 C 2.491345 2.199032 3.464448 2.890873 3.983526 20 H 3.416999 2.483544 4.323012 3.882821 4.982575 21 H 2.922864 2.604317 3.757745 3.391285 4.404432 22 H 3.789084 4.086985 4.880792 3.376136 4.306472 23 H 3.541452 4.234195 4.586915 3.040136 3.884055 16 17 18 19 20 16 C 0.000000 17 H 1.102534 0.000000 18 C 1.487004 2.192421 0.000000 19 C 2.535009 3.517357 1.526525 0.000000 20 H 3.360995 4.236764 2.188454 1.122868 0.000000 21 H 3.217019 4.164802 2.181382 1.127930 1.797858 22 H 2.150531 2.495200 1.123991 2.174917 2.296596 23 H 2.134253 2.569925 1.125472 2.155166 2.829115 21 22 23 21 H 0.000000 22 H 2.954785 0.000000 23 H 2.256383 1.795729 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 1.470401 1.106987 0.212623 2 6 0 1.359888 -1.169422 0.261397 3 6 0 0.316279 0.741997 1.074957 4 1 0 -0.038792 1.430524 1.848627 5 6 0 0.259547 -0.666464 1.133010 6 1 0 -0.052242 -1.263082 1.999602 7 8 0 2.056422 -0.075069 -0.288328 8 8 0 2.003636 2.153776 -0.118024 9 8 0 1.759909 -2.276484 -0.062041 10 6 0 -1.476224 -1.284537 0.040438 11 6 0 -2.340578 -0.447852 0.749357 12 1 0 -1.435303 -2.359969 0.277292 13 1 0 -2.970355 -0.850075 1.555583 14 6 0 -2.236108 0.932543 0.546744 15 1 0 -2.799379 1.630122 1.183995 16 6 0 -1.245459 1.389504 -0.316795 17 1 0 -0.987278 2.459549 -0.379444 18 6 0 -0.854254 0.580923 -1.501841 19 6 0 -1.080400 -0.920806 -1.347084 20 1 0 -0.170133 -1.490626 -1.675034 21 1 0 -1.916300 -1.250070 -2.029054 22 1 0 0.222933 0.770454 -1.760881 23 1 0 -1.451435 0.928142 -2.390380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196389 0.8868443 0.6791236 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9918158043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999472 0.031092 0.003031 0.008972 Ang= 3.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491972593405E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002004690 0.001176022 -0.001673517 2 6 -0.001608516 -0.000470767 -0.001156124 3 6 0.000605426 -0.000814147 0.004389927 4 1 -0.001854115 0.000346149 -0.000803248 5 6 0.000491316 0.000406516 -0.001796336 6 1 -0.002351551 -0.001339385 0.001983502 7 8 0.000818030 0.000311841 0.000259143 8 8 -0.000964222 -0.000647071 0.000059595 9 8 0.000361752 0.000264641 0.000164859 10 6 0.001176856 0.000254764 -0.004177546 11 6 -0.000487153 -0.000872002 0.003106270 12 1 0.000920997 0.000840480 -0.000667264 13 1 -0.000167959 -0.000462232 0.000485487 14 6 0.003436388 -0.001444528 -0.004895775 15 1 -0.000549773 0.000103483 0.000084369 16 6 -0.001199149 0.002397133 0.000001777 17 1 0.001817941 -0.000417442 -0.000087594 18 6 -0.007212810 0.001377169 -0.004651326 19 6 0.002131383 -0.001455018 0.004814523 20 1 0.001572785 0.000569466 0.000438613 21 1 0.000518416 0.000705840 0.000962928 22 1 -0.000636313 0.000168872 0.000867282 23 1 0.001175580 -0.000999782 0.002290453 ------------------------------------------------------------------- Cartesian Forces: Max 0.007212810 RMS 0.001918375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003507619 RMS 0.000925930 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 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 --- -0.10641 0.00189 0.00423 0.00498 0.00855 Eigenvalues --- 0.01011 0.01058 0.01332 0.01433 0.01777 Eigenvalues --- 0.01888 0.02622 0.02675 0.03043 0.03522 Eigenvalues --- 0.03661 0.03711 0.04250 0.04295 0.04629 Eigenvalues --- 0.04892 0.05736 0.05833 0.06106 0.06342 Eigenvalues --- 0.06463 0.06566 0.07042 0.07303 0.08397 Eigenvalues --- 0.10755 0.11304 0.12759 0.15962 0.16477 Eigenvalues --- 0.16778 0.19033 0.19781 0.21083 0.23227 Eigenvalues --- 0.24694 0.24948 0.29027 0.31024 0.32444 Eigenvalues --- 0.34572 0.35642 0.37900 0.38241 0.39854 Eigenvalues --- 0.41746 0.43259 0.43425 0.43665 0.43956 Eigenvalues --- 0.52226 0.59904 0.63893 0.79360 1.02908 Eigenvalues --- 1.03124 1.05405 1.29622 Eigenvectors required to have negative eigenvalues: A15 R12 R8 A10 R9 1 -0.28076 -0.27996 0.26600 -0.24263 -0.24036 A16 D26 D25 D16 A11 1 -0.22582 0.19528 0.18909 -0.17514 -0.17462 RFO step: Lambda0=3.732579799D-06 Lambda=-1.84062782D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06536163 RMS(Int)= 0.00189722 Iteration 2 RMS(Cart)= 0.00238884 RMS(Int)= 0.00048772 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00048772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80854 -0.00053 0.00000 0.00173 0.00169 2.81023 R2 2.66688 0.00003 0.00000 -0.00223 -0.00231 2.66457 R3 2.30627 -0.00002 0.00000 0.00020 0.00020 2.30647 R4 2.81780 0.00035 0.00000 -0.00284 -0.00276 2.81504 R5 2.66241 -0.00007 0.00000 0.00030 0.00029 2.66271 R6 2.30687 -0.00016 0.00000 -0.00042 -0.00042 2.30645 R7 2.06898 -0.00185 0.00000 -0.00592 -0.00595 2.06303 R8 2.66602 0.00117 0.00000 -0.00107 -0.00090 2.66512 R9 4.68514 0.00016 0.00000 -0.06898 -0.06925 4.61589 R10 4.97210 -0.00094 0.00000 -0.17114 -0.17074 4.80137 R11 2.07367 -0.00126 0.00000 -0.00766 -0.00749 2.06618 R12 4.57708 -0.00129 0.00000 -0.01089 -0.01201 4.56507 R13 4.66053 -0.00071 0.00000 0.01672 0.01727 4.67780 R14 2.63867 0.00043 0.00000 -0.00375 -0.00371 2.63496 R15 2.08241 0.00094 0.00000 -0.00064 -0.00007 2.08234 R16 2.81194 0.00134 0.00000 0.00375 0.00359 2.81553 R17 2.07733 -0.00009 0.00000 0.00033 0.00033 2.07766 R18 2.64390 -0.00329 0.00000 -0.00094 -0.00088 2.64301 R19 2.07868 -0.00036 0.00000 -0.00065 -0.00065 2.07803 R20 2.62930 0.00351 0.00000 0.00432 0.00434 2.63364 R21 2.08349 0.00043 0.00000 -0.00118 -0.00087 2.08261 R22 2.81003 0.00192 0.00000 0.00641 0.00642 2.81645 R23 2.88471 -0.00210 0.00000 0.00026 0.00008 2.88480 R24 2.12404 0.00051 0.00000 -0.00040 -0.00040 2.12364 R25 2.12683 0.00045 0.00000 0.00080 0.00080 2.12764 R26 2.12191 -0.00022 0.00000 0.00070 0.00070 2.12261 R27 2.13148 -0.00111 0.00000 -0.00384 -0.00384 2.12764 A1 1.89940 0.00053 0.00000 0.00328 0.00312 1.90252 A2 2.35624 -0.00016 0.00000 -0.00203 -0.00204 2.35419 A3 2.02731 -0.00036 0.00000 -0.00083 -0.00084 2.02647 A4 1.90805 -0.00067 0.00000 -0.00344 -0.00337 1.90468 A5 2.34981 0.00043 0.00000 0.00191 0.00187 2.35167 A6 2.02532 0.00024 0.00000 0.00155 0.00151 2.02683 A7 2.10297 0.00097 0.00000 0.00266 0.00235 2.10533 A8 1.87578 -0.00079 0.00000 -0.00567 -0.00571 1.87007 A9 2.19656 -0.00032 0.00000 0.00233 0.00287 2.19942 A10 1.08179 0.00039 0.00000 0.02853 0.02730 1.10909 A11 1.33303 0.00086 0.00000 0.05648 0.05576 1.38879 A12 1.85774 0.00056 0.00000 0.00654 0.00627 1.86401 A13 2.08048 -0.00055 0.00000 0.01377 0.01302 2.09350 A14 2.19780 0.00001 0.00000 0.00199 0.00239 2.20018 A15 1.08499 0.00046 0.00000 0.02288 0.02158 1.10657 A16 1.41987 0.00040 0.00000 -0.00272 -0.00480 1.41508 A17 1.88263 0.00036 0.00000 0.00083 0.00073 1.88336 A18 1.51873 0.00057 0.00000 -0.04352 -0.04395 1.47477 A19 2.20892 -0.00045 0.00000 0.00369 0.00272 2.21164 A20 2.09283 0.00054 0.00000 0.00940 0.00915 2.10198 A21 2.08473 -0.00125 0.00000 -0.00206 -0.00224 2.08249 A22 2.01429 0.00076 0.00000 0.00829 0.00817 2.02246 A23 2.10337 0.00067 0.00000 0.00472 0.00495 2.10832 A24 2.06173 -0.00038 0.00000 -0.00146 -0.00191 2.05982 A25 2.10598 -0.00032 0.00000 -0.00427 -0.00416 2.10182 A26 2.09851 -0.00025 0.00000 0.00085 0.00099 2.09950 A27 2.05678 0.00092 0.00000 0.00651 0.00601 2.06280 A28 2.11282 -0.00060 0.00000 -0.00548 -0.00526 2.10756 A29 1.37952 -0.00047 0.00000 0.04272 0.04219 1.42171 A30 2.18585 0.00085 0.00000 0.01035 0.00972 2.19557 A31 2.11852 -0.00111 0.00000 -0.01483 -0.01457 2.10395 A32 2.09826 0.00040 0.00000 -0.00180 -0.00216 2.09610 A33 2.00518 0.00064 0.00000 0.01475 0.01490 2.02008 A34 1.99892 -0.00325 0.00000 -0.01833 -0.01915 1.97977 A35 1.92208 0.00054 0.00000 -0.00056 -0.00028 1.92180 A36 1.89844 -0.00050 0.00000 -0.02279 -0.02229 1.87615 A37 1.90840 0.00138 0.00000 0.01138 0.01145 1.91984 A38 1.88066 0.00262 0.00000 0.02528 0.02526 1.90592 A39 1.84891 -0.00057 0.00000 0.00721 0.00675 1.85566 A40 1.95456 0.00347 0.00000 0.02548 0.02444 1.97899 A41 1.94329 -0.00105 0.00000 -0.01452 -0.01402 1.92926 A42 1.87056 -0.00120 0.00000 0.00038 0.00062 1.87118 A43 1.92786 -0.00151 0.00000 -0.00891 -0.00869 1.91917 A44 1.91311 -0.00093 0.00000 -0.01039 -0.01000 1.90312 A45 1.85047 0.00108 0.00000 0.00709 0.00687 1.85735 D1 2.73311 -0.00040 0.00000 -0.03228 -0.03175 2.70136 D2 0.04717 0.00001 0.00000 -0.03136 -0.03137 0.01580 D3 -0.38337 -0.00093 0.00000 -0.05465 -0.05425 -0.43762 D4 -3.06931 -0.00052 0.00000 -0.05373 -0.05387 -3.12318 D5 -0.04128 0.00015 0.00000 0.02585 0.02606 -0.01522 D6 3.08053 0.00057 0.00000 0.04344 0.04378 3.12431 D7 0.00879 0.00032 0.00000 -0.00808 -0.00797 0.00082 D8 -2.60863 0.00023 0.00000 -0.04401 -0.04483 -2.65346 D9 -3.12807 -0.00026 0.00000 -0.01525 -0.01493 3.14019 D10 0.53770 -0.00034 0.00000 -0.05118 -0.05179 0.48591 D11 0.02069 -0.00031 0.00000 -0.01142 -0.01161 0.00908 D12 -3.12465 0.00015 0.00000 -0.00574 -0.00610 -3.13075 D13 1.72069 0.00096 0.00000 0.02484 0.02480 1.74549 D14 1.34445 0.00120 0.00000 0.03447 0.03537 1.37983 D15 -1.96527 0.00045 0.00000 0.02161 0.02199 -1.94328 D16 -2.34150 0.00068 0.00000 0.03124 0.03256 -2.30894 D17 -0.03314 -0.00019 0.00000 0.02338 0.02330 -0.00984 D18 2.53861 -0.00030 0.00000 0.06721 0.06736 2.60597 D19 -2.68788 -0.00018 0.00000 0.02443 0.02408 -2.66380 D20 -0.11614 -0.00028 0.00000 0.06826 0.06813 -0.04800 D21 2.01651 -0.00034 0.00000 -0.05676 -0.05682 1.95968 D22 -0.06744 -0.00066 0.00000 -0.08634 -0.08688 -0.15432 D23 -1.81395 -0.00022 0.00000 0.03493 0.03499 -1.77896 D24 -1.48837 0.00027 0.00000 0.06205 0.06094 -1.42744 D25 1.96216 -0.00044 0.00000 -0.01118 -0.01174 1.95041 D26 2.28774 0.00004 0.00000 0.01594 0.01420 2.30194 D27 -1.83046 -0.00052 0.00000 -0.06602 -0.06552 -1.89599 D28 0.35200 -0.00189 0.00000 -0.10490 -0.10456 0.24744 D29 -1.30408 -0.00019 0.00000 -0.01626 -0.01651 -1.32059 D30 1.67207 -0.00047 0.00000 -0.02352 -0.02435 1.64772 D31 0.01811 0.00016 0.00000 -0.02900 -0.02935 -0.01124 D32 2.99425 -0.00012 0.00000 -0.03626 -0.03718 2.95707 D33 2.69338 0.00049 0.00000 0.01066 0.01069 2.70407 D34 -0.61366 0.00021 0.00000 0.00340 0.00286 -0.61081 D35 -1.24718 0.00080 0.00000 0.01296 0.01377 -1.23341 D36 0.92097 0.00062 0.00000 0.00936 0.00984 0.93081 D37 2.93734 0.00066 0.00000 0.01039 0.01102 2.94836 D38 0.67508 0.00002 0.00000 -0.05206 -0.05214 0.62294 D39 2.84323 -0.00016 0.00000 -0.05566 -0.05607 2.78717 D40 -1.42359 -0.00012 0.00000 -0.05463 -0.05489 -1.47848 D41 -2.91263 0.00031 0.00000 -0.01367 -0.01345 -2.92608 D42 -0.74447 0.00013 0.00000 -0.01727 -0.01738 -0.76186 D43 1.27189 0.00017 0.00000 -0.01624 -0.01620 1.25569 D44 -2.99458 0.00060 0.00000 0.01664 0.01711 -2.97746 D45 -0.03669 0.00094 0.00000 0.02742 0.02739 -0.00930 D46 -0.01869 0.00042 0.00000 0.01025 0.01021 -0.00848 D47 2.93920 0.00075 0.00000 0.02103 0.02049 2.95968 D48 -1.58805 -0.00034 0.00000 -0.03015 -0.02930 -1.61735 D49 -2.94314 0.00037 0.00000 0.00366 0.00442 -2.93872 D50 0.58605 0.00045 0.00000 0.00617 0.00664 0.59269 D51 1.36826 0.00004 0.00000 -0.01857 -0.01827 1.34998 D52 0.01317 0.00075 0.00000 0.01525 0.01545 0.02862 D53 -2.74083 0.00083 0.00000 0.01776 0.01767 -2.72316 D54 1.24229 -0.00026 0.00000 0.00869 0.00817 1.25047 D55 -0.91688 -0.00010 0.00000 0.00767 0.00741 -0.90947 D56 -2.93593 0.00057 0.00000 0.01232 0.01204 -2.92389 D57 -0.47113 -0.00051 0.00000 -0.05706 -0.05701 -0.52815 D58 -2.63031 -0.00034 0.00000 -0.05808 -0.05778 -2.68808 D59 1.63383 0.00033 0.00000 -0.05343 -0.05315 1.58068 D60 3.03413 -0.00006 0.00000 -0.04867 -0.04884 2.98529 D61 0.87496 0.00010 0.00000 -0.04970 -0.04961 0.82535 D62 -1.14409 0.00078 0.00000 -0.04505 -0.04497 -1.18907 D63 -0.13744 0.00061 0.00000 0.07500 0.07510 -0.06233 D64 -2.31417 0.00056 0.00000 0.08192 0.08213 -2.23204 D65 1.93625 0.00068 0.00000 0.08466 0.08465 2.02089 D66 2.02903 0.00003 0.00000 0.06980 0.06964 2.09867 D67 -0.14771 -0.00002 0.00000 0.07673 0.07667 -0.07104 D68 -2.18047 0.00010 0.00000 0.07947 0.07918 -2.10129 D69 -2.25221 0.00145 0.00000 0.09764 0.09791 -2.15430 D70 1.85423 0.00141 0.00000 0.10456 0.10494 1.95918 D71 -0.17853 0.00153 0.00000 0.10730 0.10746 -0.07107 Item Value Threshold Converged? Maximum Force 0.003508 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.265421 0.001800 NO RMS Displacement 0.064928 0.001200 NO Predicted change in Energy=-1.110728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250162 1.316225 1.163635 2 6 0 0.187838 1.333601 -1.114803 3 6 0 1.083621 0.176588 0.696661 4 1 0 1.892784 -0.211978 1.318031 5 6 0 1.053876 0.189999 -0.713284 6 1 0 1.854159 -0.148051 -1.377167 7 8 0 -0.284080 1.984085 0.042595 8 8 0 -0.051154 1.772697 2.254751 9 8 0 -0.177592 1.801558 -2.181172 10 6 0 -0.166465 -1.471855 -1.357526 11 6 0 0.615713 -2.411864 -0.687585 12 1 0 -0.048772 -1.319174 -2.442460 13 1 0 1.352343 -3.021057 -1.230768 14 6 0 0.590830 -2.410535 0.710816 15 1 0 1.303610 -3.025765 1.278846 16 6 0 -0.204298 -1.463914 1.354223 17 1 0 -0.111114 -1.298895 2.439878 18 6 0 -1.490795 -1.027524 0.741214 19 6 0 -1.484095 -1.077693 -0.784517 20 1 0 -1.815563 -0.089062 -1.202127 21 1 0 -2.238731 -1.838344 -1.130330 22 1 0 -1.753746 0.007702 1.090565 23 1 0 -2.299151 -1.707702 1.130525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279356 0.000000 3 C 1.487108 2.328627 0.000000 4 H 2.248877 3.348781 1.091709 0.000000 5 C 2.331773 1.489653 1.410322 2.234187 0.000000 6 H 3.342542 2.245162 2.236042 2.696233 1.093376 7 O 1.410029 1.409044 2.359121 3.344871 2.362250 8 O 1.220529 3.406437 2.502582 2.931769 3.540516 9 O 3.406795 1.220519 3.537387 4.537092 2.503664 10 C 3.781961 2.838138 2.915436 3.603665 2.160102 11 C 4.178432 3.793955 2.972399 3.239275 2.638624 12 H 4.476450 2.975882 3.657006 4.374564 2.546269 13 H 5.075430 4.509164 3.743278 3.831367 3.266152 14 C 3.769595 4.184954 2.633676 2.626299 3.000875 15 H 4.469442 5.096918 3.262270 2.875076 3.791054 16 C 2.823479 3.751793 2.186863 2.442623 2.931385 17 H 2.932264 4.433415 2.577450 2.540775 3.676471 18 C 2.950005 3.440569 2.842444 3.527951 3.173843 19 C 3.540309 2.952759 3.218737 4.071053 2.837854 20 H 3.440767 2.458701 3.475806 4.485324 2.924128 21 H 4.626897 3.993709 4.293701 5.070399 3.889648 22 H 2.394415 3.223570 2.869553 3.660216 3.342132 23 H 3.955279 4.525056 3.896400 4.454735 4.271263 6 7 8 9 10 6 H 0.000000 7 O 3.336734 0.000000 8 O 4.528831 2.234406 0.000000 9 O 2.928380 2.233785 4.437818 0.000000 10 C 2.415733 3.730643 4.856847 3.375463 0.000000 11 C 2.670977 4.546114 5.158740 4.540160 1.394360 12 H 2.475384 4.140336 5.623473 3.134300 1.101927 13 H 2.920174 5.417636 6.090871 5.147969 2.173217 14 C 3.327838 4.530416 4.505031 5.166797 2.394297 15 H 3.954586 5.398859 5.080650 6.121171 3.395028 16 C 3.664592 3.689910 3.363042 4.812800 2.712025 17 H 4.444837 4.068764 3.077750 5.565190 3.801745 18 C 4.055827 3.318737 3.493507 4.274172 2.521109 19 C 3.515595 3.390963 4.406266 3.456542 1.489917 20 H 3.674367 2.862291 4.304566 2.686247 2.157728 21 H 4.435061 4.450548 5.411458 4.312940 2.116652 22 H 4.373893 2.676612 2.714655 4.050487 3.271346 23 H 5.096176 4.344352 4.293082 5.270982 3.285479 11 12 13 14 15 11 C 0.000000 12 H 2.171427 0.000000 13 H 1.099449 2.515497 0.000000 14 C 1.398623 3.397544 2.173105 0.000000 15 H 2.171850 4.311555 2.510092 1.099646 0.000000 16 C 2.395831 3.802622 3.395586 1.393661 2.172290 17 H 3.398236 4.882778 4.310591 2.172125 2.516251 18 C 2.897454 3.507174 3.993285 2.499362 3.477170 19 C 2.489699 2.206182 3.467158 2.884060 3.977907 20 H 3.401655 2.484582 4.316600 3.852183 4.950625 21 H 2.944961 2.605214 3.782156 3.423980 4.445478 22 H 3.824978 4.141232 4.920341 3.389560 4.311009 23 H 3.506822 4.240445 4.542467 3.003685 3.839163 16 17 18 19 20 16 C 0.000000 17 H 1.102072 0.000000 18 C 1.490399 2.205135 0.000000 19 C 2.522152 3.511514 1.526570 0.000000 20 H 3.319836 4.199172 2.182375 1.123236 0.000000 21 H 3.232973 4.190960 2.172445 1.125901 1.801170 22 H 2.153128 2.495211 1.123780 2.183283 2.295566 23 H 2.120821 2.582447 1.125897 2.174537 2.880124 21 22 23 21 H 0.000000 22 H 2.928391 0.000000 23 H 2.265432 1.800465 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 1.444633 1.129000 0.233815 2 6 0 1.408380 -1.150055 0.241139 3 6 0 0.304835 0.714530 1.094376 4 1 0 -0.059204 1.369165 1.888579 5 6 0 0.285167 -0.695592 1.107696 6 1 0 -0.058297 -1.326721 1.931820 7 8 0 2.079668 -0.023169 -0.273548 8 8 0 1.922542 2.199406 -0.106077 9 8 0 1.846932 -2.237759 -0.096856 10 6 0 -1.406108 -1.337252 -0.072940 11 6 0 -2.320605 -0.621908 0.699211 12 1 0 -1.277196 -2.421408 0.076161 13 1 0 -2.933104 -1.127969 1.459168 14 6 0 -2.287144 0.774673 0.631476 15 1 0 -2.880195 1.378422 1.333616 16 6 0 -1.335730 1.371158 -0.193939 17 1 0 -1.144434 2.454952 -0.135990 18 6 0 -0.929576 0.709259 -1.466031 19 6 0 -1.015039 -0.813960 -1.412000 20 1 0 -0.040525 -1.264620 -1.741980 21 1 0 -1.792756 -1.164507 -2.146796 22 1 0 0.110154 1.025975 -1.751574 23 1 0 -1.610458 1.089765 -2.277979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186694 0.8798841 0.6750211 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4059779445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999470 -0.026618 -0.001062 -0.018720 Ang= -3.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502741964809E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199161 -0.000110896 -0.000178943 2 6 -0.000373544 -0.000402152 -0.000327675 3 6 -0.000208312 0.000133276 -0.000857671 4 1 0.000035509 -0.000166491 0.000314194 5 6 0.000398720 0.001031760 0.001135921 6 1 -0.000342822 -0.000582113 0.000409297 7 8 -0.000094453 -0.000044418 0.000040744 8 8 -0.000041869 0.000033921 -0.000003216 9 8 0.000055350 0.000109740 0.000036040 10 6 -0.000934550 -0.000829730 -0.000356479 11 6 0.000232141 0.000441655 0.001522481 12 1 -0.000041069 0.000090371 -0.000280688 13 1 -0.000128310 -0.000123631 0.000157690 14 6 -0.000159905 0.000599499 -0.001088937 15 1 -0.000107105 0.000027654 -0.000016000 16 6 -0.000170951 -0.000343199 -0.000967872 17 1 0.000197773 0.000033540 0.000046480 18 6 0.001175659 -0.000541949 -0.002579720 19 6 0.000125388 0.000359777 0.003383146 20 1 0.000530011 0.000302707 -0.000009755 21 1 -0.000127185 0.000041068 -0.000077561 22 1 -0.000403960 -0.000039676 -0.000045897 23 1 0.000184322 -0.000020713 -0.000255579 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383146 RMS 0.000683999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003010142 RMS 0.000345994 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 17 18 25 26 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 --- -0.10582 0.00158 0.00410 0.00544 0.00915 Eigenvalues --- 0.01023 0.01061 0.01376 0.01441 0.01765 Eigenvalues --- 0.01884 0.02628 0.02674 0.03050 0.03555 Eigenvalues --- 0.03663 0.03701 0.04251 0.04302 0.04620 Eigenvalues --- 0.04889 0.05766 0.05867 0.06105 0.06391 Eigenvalues --- 0.06560 0.06576 0.07057 0.07306 0.08519 Eigenvalues --- 0.10761 0.11363 0.12910 0.16031 0.16484 Eigenvalues --- 0.16847 0.19096 0.19791 0.21132 0.23211 Eigenvalues --- 0.24707 0.24952 0.29109 0.31037 0.32454 Eigenvalues --- 0.34610 0.35715 0.37905 0.38318 0.39944 Eigenvalues --- 0.41774 0.43270 0.43434 0.43665 0.43964 Eigenvalues --- 0.52282 0.59957 0.63855 0.79382 1.02901 Eigenvalues --- 1.03261 1.05436 1.29907 Eigenvectors required to have negative eigenvalues: A15 R12 R8 A10 R9 1 0.28704 0.27317 -0.26416 0.24863 0.23813 A16 D26 D25 A11 D16 1 0.22773 -0.19367 -0.18465 0.18274 0.17497 RFO step: Lambda0=7.788910955D-07 Lambda=-3.73605697D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05452462 RMS(Int)= 0.00135709 Iteration 2 RMS(Cart)= 0.00180840 RMS(Int)= 0.00040038 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00040038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81023 -0.00010 0.00000 0.00271 0.00271 2.81294 R2 2.66457 -0.00003 0.00000 0.00043 0.00039 2.66496 R3 2.30647 0.00002 0.00000 -0.00045 -0.00045 2.30602 R4 2.81504 0.00000 0.00000 -0.00271 -0.00269 2.81235 R5 2.66271 -0.00008 0.00000 0.00133 0.00131 2.66401 R6 2.30645 -0.00001 0.00000 -0.00021 -0.00021 2.30624 R7 2.06303 0.00026 0.00000 0.00371 0.00377 2.06681 R8 2.66512 -0.00098 0.00000 0.00311 0.00326 2.66838 R9 4.61589 -0.00002 0.00000 -0.03941 -0.03981 4.57608 R10 4.80137 -0.00022 0.00000 -0.09414 -0.09386 4.70751 R11 2.06618 -0.00012 0.00000 -0.00120 -0.00114 2.06504 R12 4.56507 -0.00017 0.00000 0.03129 0.03070 4.59577 R13 4.67780 0.00008 0.00000 0.08641 0.08678 4.76458 R14 2.63496 -0.00005 0.00000 -0.00173 -0.00178 2.63318 R15 2.08234 0.00020 0.00000 -0.00084 -0.00046 2.08188 R16 2.81553 -0.00050 0.00000 0.00101 0.00098 2.81651 R17 2.07766 -0.00010 0.00000 0.00021 0.00021 2.07787 R18 2.64301 -0.00155 0.00000 0.00130 0.00124 2.64426 R19 2.07803 -0.00009 0.00000 -0.00031 -0.00031 2.07772 R20 2.63364 -0.00082 0.00000 -0.00371 -0.00372 2.62992 R21 2.08261 0.00018 0.00000 -0.00131 -0.00098 2.08164 R22 2.81645 -0.00071 0.00000 -0.00325 -0.00325 2.81320 R23 2.88480 -0.00301 0.00000 -0.00485 -0.00490 2.87990 R24 2.12364 0.00004 0.00000 -0.00028 -0.00028 2.12335 R25 2.12764 -0.00021 0.00000 -0.00019 -0.00019 2.12744 R26 2.12261 0.00011 0.00000 0.00101 0.00101 2.12362 R27 2.12764 0.00008 0.00000 0.00055 0.00055 2.12819 A1 1.90252 0.00007 0.00000 0.00130 0.00131 1.90383 A2 2.35419 0.00002 0.00000 -0.00086 -0.00086 2.35333 A3 2.02647 -0.00009 0.00000 -0.00044 -0.00045 2.02602 A4 1.90468 -0.00017 0.00000 -0.00167 -0.00163 1.90305 A5 2.35167 0.00016 0.00000 0.00153 0.00151 2.35318 A6 2.02683 0.00001 0.00000 0.00014 0.00012 2.02695 A7 2.10533 0.00002 0.00000 -0.00484 -0.00523 2.10009 A8 1.87007 -0.00004 0.00000 -0.00417 -0.00421 1.86585 A9 2.19942 0.00005 0.00000 0.00162 0.00212 2.20155 A10 1.10909 -0.00021 0.00000 0.00384 0.00260 1.11169 A11 1.38879 -0.00017 0.00000 0.02405 0.02310 1.41189 A12 1.86401 0.00029 0.00000 0.00402 0.00391 1.86792 A13 2.09350 0.00004 0.00000 0.01373 0.01327 2.10677 A14 2.20018 -0.00021 0.00000 -0.00263 -0.00235 2.19783 A15 1.10657 -0.00001 0.00000 -0.00081 -0.00207 1.10450 A16 1.41508 -0.00006 0.00000 -0.02456 -0.02563 1.38944 A17 1.88336 -0.00015 0.00000 0.00068 0.00066 1.88402 A18 1.47477 0.00009 0.00000 -0.04684 -0.04702 1.42775 A19 2.21164 -0.00038 0.00000 -0.00291 -0.00362 2.20802 A20 2.10198 0.00011 0.00000 0.00351 0.00339 2.10537 A21 2.08249 -0.00011 0.00000 0.00981 0.00955 2.09205 A22 2.02246 0.00010 0.00000 -0.00312 -0.00302 2.01943 A23 2.10832 0.00021 0.00000 -0.00213 -0.00199 2.10633 A24 2.05982 -0.00010 0.00000 0.00423 0.00396 2.06378 A25 2.10182 -0.00009 0.00000 -0.00171 -0.00160 2.10022 A26 2.09950 0.00006 0.00000 0.00044 0.00053 2.10003 A27 2.06280 -0.00001 0.00000 -0.00179 -0.00203 2.06077 A28 2.10756 -0.00003 0.00000 0.00148 0.00160 2.10915 A29 1.42171 0.00028 0.00000 0.04092 0.04073 1.46244 A30 2.19557 -0.00019 0.00000 0.00449 0.00386 2.19943 A31 2.10395 -0.00008 0.00000 0.00702 0.00694 2.11090 A32 2.09610 -0.00006 0.00000 -0.01002 -0.01014 2.08596 A33 2.02008 0.00014 0.00000 -0.00254 -0.00241 2.01767 A34 1.97977 0.00040 0.00000 0.00875 0.00776 1.98753 A35 1.92180 -0.00005 0.00000 0.00659 0.00689 1.92869 A36 1.87615 0.00004 0.00000 0.00627 0.00663 1.88278 A37 1.91984 -0.00015 0.00000 -0.00522 -0.00527 1.91457 A38 1.90592 -0.00030 0.00000 -0.01525 -0.01471 1.89121 A39 1.85566 0.00003 0.00000 -0.00182 -0.00208 1.85358 A40 1.97899 0.00010 0.00000 -0.00238 -0.00339 1.97561 A41 1.92926 -0.00019 0.00000 -0.00434 -0.00398 1.92528 A42 1.87118 -0.00007 0.00000 0.00316 0.00342 1.87461 A43 1.91917 0.00011 0.00000 0.00259 0.00256 1.92173 A44 1.90312 -0.00008 0.00000 0.00326 0.00388 1.90700 A45 1.85735 0.00013 0.00000 -0.00216 -0.00232 1.85503 D1 2.70136 0.00013 0.00000 -0.02612 -0.02559 2.67576 D2 0.01580 0.00006 0.00000 -0.01229 -0.01236 0.00344 D3 -0.43762 0.00004 0.00000 -0.02499 -0.02458 -0.46221 D4 -3.12318 -0.00003 0.00000 -0.01115 -0.01135 -3.13452 D5 -0.01522 -0.00003 0.00000 0.00442 0.00459 -0.01063 D6 3.12431 0.00004 0.00000 0.00353 0.00379 3.12810 D7 0.00082 0.00005 0.00000 -0.01237 -0.01228 -0.01146 D8 -2.65346 -0.00012 0.00000 -0.03790 -0.03853 -2.69199 D9 3.14019 0.00000 0.00000 -0.00780 -0.00755 3.13264 D10 0.48591 -0.00016 0.00000 -0.03333 -0.03380 0.45210 D11 0.00908 -0.00001 0.00000 0.00468 0.00452 0.01359 D12 -3.13075 0.00002 0.00000 0.00106 0.00078 -3.12997 D13 1.74549 0.00011 0.00000 0.02101 0.02107 1.76656 D14 1.37983 0.00005 0.00000 0.03016 0.03089 1.41072 D15 -1.94328 0.00018 0.00000 0.00232 0.00281 -1.94047 D16 -2.30894 0.00011 0.00000 0.01147 0.01263 -2.29631 D17 -0.00984 -0.00006 0.00000 0.01458 0.01457 0.00474 D18 2.60597 0.00022 0.00000 0.04824 0.04839 2.65435 D19 -2.66380 -0.00013 0.00000 0.03168 0.03144 -2.63236 D20 -0.04800 0.00015 0.00000 0.06534 0.06525 0.01725 D21 1.95968 0.00015 0.00000 -0.05361 -0.05369 1.90599 D22 -0.15432 0.00007 0.00000 -0.07291 -0.07337 -0.22769 D23 -1.77896 0.00029 0.00000 0.03690 0.03696 -1.74201 D24 -1.42744 0.00041 0.00000 0.05171 0.05081 -1.37663 D25 1.95041 -0.00007 0.00000 0.00271 0.00228 1.95270 D26 2.30194 0.00004 0.00000 0.01752 0.01613 2.31807 D27 -1.89599 -0.00019 0.00000 -0.05213 -0.05195 -1.94793 D28 0.24744 -0.00039 0.00000 -0.07910 -0.07851 0.16893 D29 -1.32059 -0.00023 0.00000 -0.01973 -0.02005 -1.34064 D30 1.64772 -0.00012 0.00000 -0.01736 -0.01784 1.62988 D31 -0.01124 -0.00009 0.00000 -0.01560 -0.01569 -0.02693 D32 2.95707 0.00002 0.00000 -0.01323 -0.01348 2.94358 D33 2.70407 0.00020 0.00000 0.01077 0.01104 2.71511 D34 -0.61081 0.00031 0.00000 0.01315 0.01325 -0.59756 D35 -1.23341 -0.00009 0.00000 -0.00101 -0.00015 -1.23356 D36 0.93081 -0.00001 0.00000 -0.00272 -0.00235 0.92847 D37 2.94836 0.00000 0.00000 -0.00579 -0.00526 2.94309 D38 0.62294 -0.00035 0.00000 -0.06363 -0.06334 0.55960 D39 2.78717 -0.00028 0.00000 -0.06535 -0.06554 2.72163 D40 -1.47848 -0.00026 0.00000 -0.06841 -0.06845 -1.54693 D41 -2.92608 -0.00007 0.00000 -0.03702 -0.03653 -2.96261 D42 -0.76186 0.00000 0.00000 -0.03874 -0.03873 -0.80058 D43 1.25569 0.00002 0.00000 -0.04180 -0.04164 1.21404 D44 -2.97746 -0.00014 0.00000 0.01203 0.01219 -2.96528 D45 -0.00930 0.00002 0.00000 0.01303 0.01302 0.00372 D46 -0.00848 0.00000 0.00000 0.01435 0.01435 0.00586 D47 2.95968 0.00017 0.00000 0.01534 0.01518 2.97486 D48 -1.61735 -0.00015 0.00000 -0.02273 -0.02211 -1.63946 D49 -2.93872 -0.00020 0.00000 -0.01188 -0.01176 -2.95047 D50 0.59269 -0.00023 0.00000 0.00512 0.00503 0.59772 D51 1.34998 0.00002 0.00000 -0.02183 -0.02138 1.32860 D52 0.02862 -0.00003 0.00000 -0.01099 -0.01104 0.01758 D53 -2.72316 -0.00005 0.00000 0.00601 0.00575 -2.71741 D54 1.25047 0.00020 0.00000 -0.00198 -0.00277 1.24770 D55 -0.90947 0.00013 0.00000 -0.00657 -0.00690 -0.91636 D56 -2.92389 0.00010 0.00000 -0.01133 -0.01180 -2.93568 D57 -0.52815 -0.00001 0.00000 -0.05565 -0.05587 -0.58401 D58 -2.68808 -0.00007 0.00000 -0.06023 -0.06000 -2.74808 D59 1.58068 -0.00011 0.00000 -0.06500 -0.06490 1.51579 D60 2.98529 0.00001 0.00000 -0.04160 -0.04209 2.94319 D61 0.82535 -0.00005 0.00000 -0.04619 -0.04622 0.77913 D62 -1.18907 -0.00009 0.00000 -0.05095 -0.05112 -1.24019 D63 -0.06233 0.00017 0.00000 0.07885 0.07890 0.01657 D64 -2.23204 0.00025 0.00000 0.08431 0.08464 -2.14741 D65 2.02089 0.00008 0.00000 0.08358 0.08373 2.10463 D66 2.09867 0.00029 0.00000 0.08987 0.08956 2.18823 D67 -0.07104 0.00037 0.00000 0.09532 0.09530 0.02426 D68 -2.10129 0.00020 0.00000 0.09459 0.09439 -2.00689 D69 -2.15430 0.00007 0.00000 0.07587 0.07581 -2.07849 D70 1.95918 0.00015 0.00000 0.08133 0.08155 2.04072 D71 -0.07107 -0.00002 0.00000 0.08059 0.08064 0.00957 Item Value Threshold Converged? Maximum Force 0.003010 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.196625 0.001800 NO RMS Displacement 0.054590 0.001200 NO Predicted change in Energy=-2.141647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198366 1.326758 1.126465 2 6 0 0.233086 1.309335 -1.153835 3 6 0 1.063235 0.187381 0.714659 4 1 0 1.862140 -0.165600 1.372952 5 6 0 1.080949 0.174672 -0.697219 6 1 0 1.891160 -0.204445 -1.324894 7 8 0 -0.291029 1.974378 -0.026726 8 8 0 -0.155203 1.795860 2.196064 9 8 0 -0.088530 1.759742 -2.241534 10 6 0 -0.192570 -1.458139 -1.353813 11 6 0 0.599312 -2.403921 -0.705711 12 1 0 -0.093047 -1.290950 -2.438180 13 1 0 1.317805 -3.015732 -1.270056 14 6 0 0.610488 -2.411390 0.693506 15 1 0 1.341469 -3.024903 1.239515 16 6 0 -0.174691 -1.475207 1.359739 17 1 0 -0.069429 -1.317043 2.444785 18 6 0 -1.478315 -1.060441 0.772625 19 6 0 -1.489120 -1.037267 -0.751138 20 1 0 -1.777306 -0.015602 -1.119933 21 1 0 -2.280925 -1.743972 -1.127859 22 1 0 -1.786403 -0.055143 1.168861 23 1 0 -2.262062 -1.789331 1.121728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.280631 0.000000 3 C 1.488544 2.332209 0.000000 4 H 2.248563 3.348716 1.093707 0.000000 5 C 2.330683 1.488230 1.412047 2.238672 0.000000 6 H 3.349522 2.251665 2.235792 2.698282 1.092770 7 O 1.410237 1.409735 2.361576 3.342865 2.360260 8 O 1.220291 3.407242 2.503269 2.931640 3.539409 9 O 3.407815 1.220407 3.540898 4.536140 2.503006 10 C 3.749703 2.807149 2.926323 3.650718 2.172335 11 C 4.175595 3.758085 2.991241 3.305398 2.623202 12 H 4.432157 2.918456 3.669176 4.428758 2.560715 13 H 5.084651 4.460529 3.776749 3.924925 3.250064 14 C 3.785638 4.171198 2.637999 2.659296 2.973746 15 H 4.500714 5.073682 3.266750 2.909384 3.749145 16 C 2.836301 3.773329 2.170896 2.421555 2.920584 17 H 2.966373 4.465360 2.557256 2.491105 3.663438 18 C 2.938568 3.500854 2.831943 3.509953 3.199341 19 C 3.458557 2.938485 3.187921 4.062327 2.841998 20 H 3.278950 2.407962 3.387566 4.413903 2.895602 21 H 4.545134 3.955200 4.278832 5.090216 3.894720 22 H 2.418833 3.366756 2.895782 3.655915 3.428815 23 H 3.970358 4.583196 3.889820 4.439444 4.282710 6 7 8 9 10 6 H 0.000000 7 O 3.345812 0.000000 8 O 4.537176 2.234080 0.000000 9 O 2.935546 2.234379 4.438246 0.000000 10 C 2.431978 3.681444 4.815760 3.339706 0.000000 11 C 2.624872 4.519207 5.160208 4.490876 1.393419 12 H 2.521305 4.064071 5.568526 3.057027 1.101685 13 H 2.869683 5.388451 6.110250 5.072149 2.171254 14 C 3.253409 4.535023 4.532650 5.147954 2.396895 15 H 3.851407 5.409365 5.137584 6.087317 3.396082 16 C 3.617988 3.719605 3.376344 4.841642 2.713665 17 H 4.392296 4.122005 3.124001 5.606118 3.803212 18 C 4.060256 3.355404 3.454744 4.355467 2.516555 19 C 3.528325 3.321174 4.300226 3.464995 1.490433 20 H 3.679037 2.713695 4.111988 2.694773 2.155691 21 H 4.451433 4.358704 5.300714 4.280523 2.119901 22 H 4.445849 2.790076 2.672484 4.219878 3.297360 23 H 5.074158 4.401071 4.294956 5.350859 3.243577 11 12 13 14 15 11 C 0.000000 12 H 2.172444 0.000000 13 H 1.099559 2.515927 0.000000 14 C 1.399281 3.399677 2.172809 0.000000 15 H 2.172629 4.311597 2.509698 1.099481 0.000000 16 C 2.393256 3.803263 3.393609 1.391694 2.171348 17 H 3.399139 4.883093 4.313932 2.174135 2.521924 18 C 2.882178 3.504480 3.976682 2.488860 3.468181 19 C 2.496268 2.204424 3.473100 2.895438 3.990693 20 H 3.394696 2.490185 4.313123 3.837958 4.934536 21 H 2.984880 2.590170 3.819483 3.481822 4.512979 22 H 3.836979 4.171980 4.934522 3.394547 4.313705 23 H 3.450321 4.198328 4.476621 2.970164 3.811293 16 17 18 19 20 16 C 0.000000 17 H 1.101554 0.000000 18 C 1.488681 2.201573 0.000000 19 C 2.524939 3.508237 1.523978 0.000000 20 H 3.293569 4.161467 2.182398 1.123771 0.000000 21 H 3.270566 4.223360 2.173301 1.126191 1.800266 22 H 2.156532 2.483621 1.123630 2.177003 2.289153 23 H 2.124251 2.604070 1.125794 2.161173 2.899336 21 22 23 21 H 0.000000 22 H 2.893375 0.000000 23 H 2.250123 1.798856 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 1.417509 1.143016 0.240003 2 6 0 1.424315 -1.137605 0.240514 3 6 0 0.289884 0.706226 1.108011 4 1 0 -0.063207 1.348695 1.919648 5 6 0 0.292145 -0.705815 1.104561 6 1 0 -0.073486 -1.349543 1.908348 7 8 0 2.073028 0.004226 -0.272074 8 8 0 1.872347 2.222712 -0.101302 9 8 0 1.883373 -2.215520 -0.101183 10 6 0 -1.344414 -1.360571 -0.165089 11 6 0 -2.290204 -0.734482 0.644300 12 1 0 -1.165016 -2.444470 -0.083303 13 1 0 -2.889950 -1.315989 1.359272 14 6 0 -2.312264 0.664252 0.676614 15 1 0 -2.925260 1.192706 1.420811 16 6 0 -1.389810 1.352075 -0.106195 17 1 0 -1.242157 2.437042 0.014081 18 6 0 -0.979962 0.788987 -1.421918 19 6 0 -0.940888 -0.734112 -1.455866 20 1 0 0.082114 -1.087676 -1.758057 21 1 0 -1.650282 -1.106418 -2.247355 22 1 0 0.018476 1.200447 -1.732347 23 1 0 -1.719089 1.142025 -2.194232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181599 0.8844993 0.6777050 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7554124663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.016656 0.001186 -0.012062 Ang= -2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503204103317E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405518 -0.000171589 -0.000888695 2 6 0.000420984 -0.000366928 0.000823903 3 6 0.000534877 0.000576628 -0.002764182 4 1 -0.000647256 0.000056276 -0.000732360 5 6 0.000141889 0.001178133 0.002877959 6 1 -0.000333575 0.000275101 0.000067001 7 8 0.000163754 -0.000331574 0.000181149 8 8 -0.000116223 0.000239167 0.000364475 9 8 0.000042165 0.000290965 -0.000267334 10 6 -0.000780627 -0.000526814 0.000290085 11 6 -0.000018828 -0.000465235 0.001414438 12 1 0.000235008 -0.000123993 -0.000461075 13 1 0.000067204 -0.000010168 0.000140733 14 6 0.001375900 -0.001038860 -0.002383062 15 1 -0.000075062 -0.000145378 -0.000097288 16 6 -0.002231430 0.000713231 0.000339648 17 1 0.000464370 -0.000347220 0.000460605 18 6 -0.002828122 0.000881942 -0.002432363 19 6 0.002123928 -0.000488976 0.000948892 20 1 -0.000062225 0.000003371 0.000027977 21 1 0.000223728 0.000068628 0.000159027 22 1 0.000365387 0.000219020 0.000572916 23 1 0.000528636 -0.000485726 0.001357550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002877959 RMS 0.000957325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003007437 RMS 0.000503615 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 17 18 19 24 25 26 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 --- -0.10186 0.00073 0.00397 0.00692 0.00803 Eigenvalues --- 0.00991 0.01052 0.01359 0.01398 0.01747 Eigenvalues --- 0.01883 0.02648 0.02670 0.03039 0.03533 Eigenvalues --- 0.03609 0.03799 0.04226 0.04313 0.04587 Eigenvalues --- 0.04853 0.05743 0.05869 0.06050 0.06382 Eigenvalues --- 0.06549 0.06676 0.07060 0.07300 0.08530 Eigenvalues --- 0.10761 0.11377 0.12957 0.16091 0.16486 Eigenvalues --- 0.16984 0.19108 0.19793 0.21160 0.23210 Eigenvalues --- 0.24716 0.24957 0.29178 0.31042 0.32455 Eigenvalues --- 0.34595 0.35729 0.37858 0.38336 0.40056 Eigenvalues --- 0.41791 0.43280 0.43435 0.43660 0.43980 Eigenvalues --- 0.52274 0.59899 0.63860 0.79404 1.02901 Eigenvalues --- 1.03212 1.05425 1.29864 Eigenvectors required to have negative eigenvalues: A15 R12 R8 A10 R9 1 -0.27966 -0.27068 0.26009 -0.25992 -0.24041 A16 A11 D15 D16 D26 1 -0.21772 -0.19364 -0.18631 -0.18358 0.18331 RFO step: Lambda0=4.521861598D-05 Lambda=-3.85208781D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02624716 RMS(Int)= 0.00050975 Iteration 2 RMS(Cart)= 0.00053837 RMS(Int)= 0.00015773 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81294 -0.00033 0.00000 -0.00075 -0.00069 2.81225 R2 2.66496 -0.00068 0.00000 -0.00128 -0.00131 2.66366 R3 2.30602 0.00045 0.00000 0.00041 0.00041 2.30642 R4 2.81235 -0.00045 0.00000 -0.00013 -0.00015 2.81220 R5 2.66401 -0.00044 0.00000 0.00018 0.00011 2.66412 R6 2.30624 0.00033 0.00000 0.00017 0.00017 2.30641 R7 2.06681 -0.00084 0.00000 -0.00425 -0.00424 2.06256 R8 2.66838 -0.00301 0.00000 -0.01125 -0.01122 2.65716 R9 4.57608 0.00050 0.00000 -0.02814 -0.02799 4.54808 R10 4.70751 0.00032 0.00000 -0.02327 -0.02352 4.68398 R11 2.06504 -0.00010 0.00000 -0.00163 -0.00167 2.06337 R12 4.59577 0.00039 0.00000 -0.04172 -0.04183 4.55394 R13 4.76458 0.00028 0.00000 -0.06371 -0.06357 4.70100 R14 2.63318 0.00006 0.00000 0.00197 0.00203 2.63521 R15 2.08188 0.00045 0.00000 0.00175 0.00179 2.08367 R16 2.81651 -0.00034 0.00000 -0.00585 -0.00578 2.81073 R17 2.07787 -0.00002 0.00000 -0.00036 -0.00036 2.07750 R18 2.64426 -0.00191 0.00000 -0.00550 -0.00549 2.63877 R19 2.07772 -0.00002 0.00000 -0.00046 -0.00046 2.07726 R20 2.62992 0.00194 0.00000 0.01021 0.01015 2.64007 R21 2.08164 0.00030 0.00000 0.00368 0.00382 2.08546 R22 2.81320 0.00024 0.00000 0.00270 0.00264 2.81584 R23 2.87990 -0.00066 0.00000 -0.00359 -0.00358 2.87633 R24 2.12335 0.00030 0.00000 0.00064 0.00064 2.12400 R25 2.12744 0.00037 0.00000 0.00152 0.00152 2.12896 R26 2.12362 0.00001 0.00000 0.00081 0.00081 2.12443 R27 2.12819 -0.00025 0.00000 -0.00045 -0.00045 2.12774 A1 1.90383 -0.00007 0.00000 -0.00180 -0.00183 1.90200 A2 2.35333 0.00010 0.00000 0.00037 0.00039 2.35372 A3 2.02602 -0.00003 0.00000 0.00142 0.00144 2.02746 A4 1.90305 -0.00003 0.00000 0.00155 0.00135 1.90440 A5 2.35318 0.00008 0.00000 -0.00083 -0.00080 2.35238 A6 2.02695 -0.00006 0.00000 -0.00068 -0.00065 2.02630 A7 2.10009 -0.00025 0.00000 0.00688 0.00663 2.10672 A8 1.86585 0.00033 0.00000 0.00454 0.00441 1.87026 A9 2.20155 -0.00007 0.00000 -0.00298 -0.00272 2.19883 A10 1.11169 0.00080 0.00000 0.00136 0.00107 1.11276 A11 1.41189 0.00082 0.00000 -0.00130 -0.00163 1.41027 A12 1.86792 0.00025 0.00000 -0.00220 -0.00240 1.86552 A13 2.10677 -0.00041 0.00000 -0.00767 -0.00782 2.09895 A14 2.19783 0.00016 0.00000 0.00231 0.00257 2.20040 A15 1.10450 0.00087 0.00000 0.00698 0.00671 1.11120 A16 1.38944 0.00085 0.00000 0.02081 0.02061 1.41005 A17 1.88402 -0.00049 0.00000 -0.00263 -0.00285 1.88117 A18 1.42775 0.00033 0.00000 0.02781 0.02788 1.45563 A19 2.20802 -0.00037 0.00000 -0.01199 -0.01220 2.19583 A20 2.10537 -0.00015 0.00000 -0.01170 -0.01172 2.09365 A21 2.09205 -0.00002 0.00000 0.00184 0.00187 2.09391 A22 2.01943 0.00019 0.00000 0.00627 0.00624 2.02567 A23 2.10633 0.00023 0.00000 0.00428 0.00430 2.11063 A24 2.06378 -0.00021 0.00000 -0.00509 -0.00517 2.05861 A25 2.10022 -0.00005 0.00000 0.00212 0.00214 2.10235 A26 2.10003 -0.00020 0.00000 0.00192 0.00197 2.10200 A27 2.06077 0.00004 0.00000 -0.00262 -0.00284 2.05793 A28 2.10915 0.00014 0.00000 0.00288 0.00295 2.11211 A29 1.46244 -0.00038 0.00000 -0.01959 -0.01948 1.44296 A30 2.19943 0.00013 0.00000 0.02455 0.02431 2.22374 A31 2.11090 -0.00057 0.00000 -0.01748 -0.01734 2.09355 A32 2.08596 0.00035 0.00000 -0.00188 -0.00190 2.08406 A33 2.01767 0.00027 0.00000 0.01500 0.01481 2.03249 A34 1.98753 -0.00135 0.00000 -0.01428 -0.01459 1.97294 A35 1.92869 0.00004 0.00000 -0.01041 -0.01018 1.91851 A36 1.88278 -0.00057 0.00000 -0.03151 -0.03124 1.85154 A37 1.91457 0.00076 0.00000 0.01670 0.01659 1.93116 A38 1.89121 0.00136 0.00000 0.02829 0.02793 1.91914 A39 1.85358 -0.00016 0.00000 0.01313 0.01238 1.86596 A40 1.97561 0.00108 0.00000 0.00897 0.00869 1.98430 A41 1.92528 -0.00020 0.00000 -0.00331 -0.00321 1.92208 A42 1.87461 -0.00042 0.00000 0.00499 0.00504 1.87965 A43 1.92173 -0.00049 0.00000 -0.00589 -0.00577 1.91595 A44 1.90700 -0.00021 0.00000 -0.00016 -0.00017 1.90682 A45 1.85503 0.00019 0.00000 -0.00518 -0.00523 1.84980 D1 2.67576 0.00008 0.00000 0.01315 0.01335 2.68912 D2 0.00344 0.00005 0.00000 -0.00156 -0.00160 0.00184 D3 -0.46221 0.00006 0.00000 0.01573 0.01590 -0.44631 D4 -3.13452 0.00003 0.00000 0.00102 0.00094 -3.13358 D5 -0.01063 -0.00002 0.00000 -0.02201 -0.02193 -0.03257 D6 3.12810 0.00000 0.00000 -0.02405 -0.02394 3.10416 D7 -0.01146 0.00005 0.00000 -0.03758 -0.03757 -0.04902 D8 -2.69199 -0.00003 0.00000 -0.02395 -0.02416 -2.71615 D9 3.13264 -0.00010 0.00000 -0.05694 -0.05687 3.07577 D10 0.45210 -0.00017 0.00000 -0.04332 -0.04346 0.40864 D11 0.01359 -0.00002 0.00000 0.03651 0.03646 0.05005 D12 -3.12997 0.00009 0.00000 0.05181 0.05171 -3.07826 D13 1.76656 0.00008 0.00000 -0.03048 -0.03033 1.73623 D14 1.41072 0.00015 0.00000 -0.03761 -0.03755 1.37317 D15 -1.94047 0.00021 0.00000 -0.00982 -0.00963 -1.95010 D16 -2.29631 0.00028 0.00000 -0.01695 -0.01685 -2.31317 D17 0.00474 -0.00006 0.00000 0.02315 0.02315 0.02789 D18 2.65435 -0.00017 0.00000 0.00511 0.00507 2.65943 D19 -2.63236 -0.00004 0.00000 0.00371 0.00376 -2.62861 D20 0.01725 -0.00015 0.00000 -0.01433 -0.01432 0.00294 D21 1.90599 0.00032 0.00000 0.02868 0.02858 1.93457 D22 -0.22769 0.00013 0.00000 0.03847 0.03880 -0.18889 D23 -1.74201 -0.00060 0.00000 -0.03626 -0.03623 -1.77824 D24 -1.37663 -0.00061 0.00000 -0.04189 -0.04205 -1.41868 D25 1.95270 -0.00067 0.00000 -0.01787 -0.01788 1.93482 D26 2.31807 -0.00067 0.00000 -0.02351 -0.02369 2.29438 D27 -1.94793 -0.00023 0.00000 0.01628 0.01621 -1.93173 D28 0.16893 -0.00010 0.00000 0.03690 0.03666 0.20559 D29 -1.34064 -0.00007 0.00000 -0.01072 -0.01059 -1.35123 D30 1.62988 -0.00025 0.00000 -0.00185 -0.00182 1.62805 D31 -0.02693 0.00007 0.00000 -0.00517 -0.00531 -0.03225 D32 2.94358 -0.00012 0.00000 0.00370 0.00346 2.94704 D33 2.71511 0.00018 0.00000 -0.01410 -0.01412 2.70099 D34 -0.59756 -0.00001 0.00000 -0.00523 -0.00535 -0.60291 D35 -1.23356 0.00003 0.00000 -0.04894 -0.04891 -1.28247 D36 0.92847 0.00002 0.00000 -0.05262 -0.05258 0.87588 D37 2.94309 -0.00009 0.00000 -0.05771 -0.05766 2.88543 D38 0.55960 0.00021 0.00000 -0.01589 -0.01597 0.54363 D39 2.72163 0.00020 0.00000 -0.01957 -0.01965 2.70198 D40 -1.54693 0.00009 0.00000 -0.02466 -0.02472 -1.57165 D41 -2.96261 0.00024 0.00000 -0.02833 -0.02838 -2.99099 D42 -0.80058 0.00023 0.00000 -0.03201 -0.03205 -0.83264 D43 1.21404 0.00012 0.00000 -0.03711 -0.03713 1.17691 D44 -2.96528 0.00024 0.00000 -0.00783 -0.00768 -2.97296 D45 0.00372 0.00014 0.00000 0.00654 0.00659 0.01031 D46 0.00586 0.00009 0.00000 0.00124 0.00127 0.00713 D47 2.97486 -0.00001 0.00000 0.01561 0.01554 2.99040 D48 -1.63946 0.00025 0.00000 0.00263 0.00285 -1.63661 D49 -2.95047 0.00048 0.00000 0.00999 0.01012 -2.94036 D50 0.59772 0.00027 0.00000 0.01882 0.01889 0.61661 D51 1.32860 0.00012 0.00000 0.01697 0.01710 1.34570 D52 0.01758 0.00034 0.00000 0.02433 0.02438 0.04196 D53 -2.71741 0.00014 0.00000 0.03316 0.03315 -2.68426 D54 1.24770 -0.00016 0.00000 -0.05112 -0.05134 1.19636 D55 -0.91636 -0.00019 0.00000 -0.05438 -0.05455 -0.97091 D56 -2.93568 0.00031 0.00000 -0.04651 -0.04668 -2.98236 D57 -0.58401 -0.00002 0.00000 -0.03994 -0.03988 -0.62389 D58 -2.74808 -0.00005 0.00000 -0.04320 -0.04309 -2.79116 D59 1.51579 0.00045 0.00000 -0.03533 -0.03522 1.48057 D60 2.94319 -0.00002 0.00000 -0.02444 -0.02429 2.91890 D61 0.77913 -0.00005 0.00000 -0.02771 -0.02750 0.75163 D62 -1.24019 0.00045 0.00000 -0.01983 -0.01963 -1.25982 D63 0.01657 0.00001 0.00000 0.03709 0.03701 0.05358 D64 -2.14741 -0.00014 0.00000 0.03937 0.03931 -2.10810 D65 2.10463 0.00003 0.00000 0.04909 0.04898 2.15361 D66 2.18823 -0.00034 0.00000 0.02590 0.02568 2.21391 D67 0.02426 -0.00049 0.00000 0.02818 0.02798 0.05223 D68 -2.00689 -0.00032 0.00000 0.03790 0.03765 -1.96925 D69 -2.07849 0.00063 0.00000 0.06625 0.06655 -2.01194 D70 2.04072 0.00048 0.00000 0.06853 0.06885 2.10957 D71 0.00957 0.00065 0.00000 0.07825 0.07852 0.08809 Item Value Threshold Converged? Maximum Force 0.003007 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.127459 0.001800 NO RMS Displacement 0.026125 0.001200 NO Predicted change in Energy=-1.861611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197656 1.311546 1.127724 2 6 0 0.225350 1.332773 -1.149759 3 6 0 1.062811 0.182712 0.689641 4 1 0 1.866007 -0.185204 1.330578 5 6 0 1.061020 0.180165 -0.716465 6 1 0 1.860894 -0.192154 -1.359737 7 8 0 -0.311783 1.967375 -0.011214 8 8 0 -0.140887 1.767803 2.207934 9 8 0 -0.065066 1.827190 -2.227176 10 6 0 -0.182560 -1.469443 -1.346918 11 6 0 0.602033 -2.415733 -0.688463 12 1 0 -0.074931 -1.325819 -2.434843 13 1 0 1.310459 -3.047217 -1.243413 14 6 0 0.608818 -2.402984 0.707839 15 1 0 1.327171 -3.019269 1.266844 16 6 0 -0.180947 -1.450782 1.356974 17 1 0 -0.060232 -1.281071 2.440721 18 6 0 -1.492830 -1.062783 0.766425 19 6 0 -1.476405 -1.035539 -0.755329 20 1 0 -1.742710 -0.006091 -1.120223 21 1 0 -2.279043 -1.720849 -1.147614 22 1 0 -1.818670 -0.068569 1.177125 23 1 0 -2.236776 -1.827016 1.129350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277750 0.000000 3 C 1.488178 2.325375 0.000000 4 H 2.250512 3.338874 1.091461 0.000000 5 C 2.329474 1.488150 1.406109 2.229772 0.000000 6 H 3.348870 2.245995 2.231011 2.690329 1.091888 7 O 1.409547 1.409793 2.359179 3.343168 2.361374 8 O 1.220507 3.405508 2.503321 2.934555 3.537977 9 O 3.404449 1.220499 3.533304 4.520663 2.502601 10 C 3.741967 2.838605 2.903125 3.607614 2.159900 11 C 4.165893 3.795521 2.977147 3.263344 2.636312 12 H 4.440933 2.968118 3.651373 4.387099 2.551705 13 H 5.085217 4.513374 3.772329 3.889111 3.279617 14 C 3.760730 4.189702 2.625313 2.624286 2.984257 15 H 4.477846 5.098455 3.264312 2.885537 3.773689 16 C 2.797561 3.767886 2.158835 2.406741 2.915753 17 H 2.917555 4.450313 2.543653 2.478657 3.655166 18 C 2.936957 3.516048 2.844020 3.517129 3.204064 19 C 3.443425 2.942864 3.165389 4.030607 2.813889 20 H 3.248762 2.380481 3.343980 4.365930 2.838770 21 H 4.528423 3.949253 4.262280 5.067650 3.867268 22 H 2.443917 3.399436 2.933209 3.689715 3.455454 23 H 3.972031 4.608760 3.888396 4.423671 4.279166 6 7 8 9 10 6 H 0.000000 7 O 3.347029 0.000000 8 O 4.536170 2.234649 0.000000 9 O 2.922246 2.234057 4.436156 0.000000 10 C 2.409842 3.689515 4.808167 3.414154 0.000000 11 C 2.641902 4.528285 5.142278 4.562353 1.394495 12 H 2.487663 4.095754 5.579447 3.159857 1.102630 13 H 2.909965 5.412589 6.099395 5.159429 2.174670 14 C 3.275719 4.523780 4.495310 5.192573 2.391612 15 H 3.895686 5.402427 5.094791 6.134710 3.393082 16 C 3.624055 3.684136 3.329418 4.858464 2.703957 17 H 4.395446 4.077704 3.058812 5.608082 3.794293 18 C 4.065221 3.343868 3.452234 4.399103 2.519602 19 C 3.494878 3.305683 4.292233 3.514745 1.487375 20 H 3.616344 2.678063 4.097459 2.720433 2.151013 21 H 4.418255 4.331802 5.291702 4.319229 2.120888 22 H 4.471033 2.797843 2.692543 4.272973 3.318147 23 H 5.065494 4.404984 4.298699 5.416255 3.237216 11 12 13 14 15 11 C 0.000000 12 H 2.167034 0.000000 13 H 1.099367 2.510382 0.000000 14 C 1.396376 3.391791 2.171341 0.000000 15 H 2.171015 4.305363 2.510469 1.099238 0.000000 16 C 2.393324 3.795357 3.396308 1.397066 2.177772 17 H 3.393795 4.875791 4.309398 2.170068 2.514797 18 C 2.887148 3.511088 3.979429 2.493290 3.468524 19 C 2.495859 2.206617 3.471554 2.891180 3.985525 20 H 3.389781 2.500279 4.311086 3.823165 4.919502 21 H 2.999047 2.582850 3.827917 3.499679 4.529931 22 H 3.853492 4.203286 4.952050 3.400357 4.314047 23 H 3.421968 4.198600 4.438668 2.933738 3.760597 16 17 18 19 20 16 C 0.000000 17 H 1.103576 0.000000 18 C 1.490077 2.214329 0.000000 19 C 2.512461 3.504364 1.522086 0.000000 20 H 3.265386 4.139641 2.176805 1.124201 0.000000 21 H 3.278399 4.241777 2.171342 1.125951 1.796886 22 H 2.150581 2.481722 1.123970 2.187819 2.299452 23 H 2.102332 2.599056 1.126597 2.180966 2.936060 21 22 23 21 H 0.000000 22 H 2.889011 0.000000 23 H 2.279829 1.808101 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 1.378017 1.165524 0.245931 2 6 0 1.464812 -1.110481 0.225524 3 6 0 0.270176 0.677151 1.111294 4 1 0 -0.108608 1.290370 1.930912 5 6 0 0.307944 -0.728101 1.079945 6 1 0 -0.038437 -1.398337 1.869263 7 8 0 2.061556 0.056825 -0.292943 8 8 0 1.799988 2.265257 -0.073701 9 8 0 1.987251 -2.166909 -0.091709 10 6 0 -1.334211 -1.379930 -0.162477 11 6 0 -2.291780 -0.765514 0.643854 12 1 0 -1.158464 -2.465257 -0.078990 13 1 0 -2.900578 -1.353066 1.345820 14 6 0 -2.319024 0.630131 0.679902 15 1 0 -2.944489 1.156063 1.415098 16 6 0 -1.393097 1.322756 -0.104141 17 1 0 -1.253443 2.408208 0.037890 18 6 0 -1.000339 0.771045 -1.431426 19 6 0 -0.929309 -0.749300 -1.447252 20 1 0 0.107701 -1.078712 -1.729964 21 1 0 -1.610401 -1.144439 -2.252077 22 1 0 -0.021336 1.216957 -1.757041 23 1 0 -1.781441 1.127140 -2.161013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228326 0.8822370 0.6764312 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8549814956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.002680 -0.000022 -0.011169 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501013381611E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000798635 0.000978686 0.000083323 2 6 -0.000356852 0.000567339 -0.001150898 3 6 -0.002300210 -0.001922207 0.006700959 4 1 0.001247997 0.000688982 0.000626203 5 6 -0.000158332 -0.000564933 -0.005619870 6 1 0.001148308 0.000430442 -0.000275398 7 8 0.000722755 0.000372133 0.000150156 8 8 -0.000310861 -0.000094866 0.000099061 9 8 -0.000603726 -0.000426122 -0.000008792 10 6 0.001265423 0.001413122 -0.002068341 11 6 0.000533419 -0.001794201 0.002878861 12 1 -0.000634674 0.000241898 -0.000096005 13 1 0.000113905 0.000295253 -0.000102261 14 6 -0.000788696 -0.000630238 -0.001818763 15 1 0.000074538 0.000376342 0.000220434 16 6 0.003456487 -0.000260267 0.001039592 17 1 -0.001196891 -0.000003834 -0.000641431 18 6 0.002839803 -0.001259290 0.001643622 19 6 -0.003492059 0.001104253 0.000905301 20 1 -0.000427298 0.000096172 -0.000224761 21 1 0.000188894 -0.000505018 0.000271258 22 1 -0.000635323 -0.000248678 -0.001154036 23 1 -0.001485242 0.001145030 -0.001458213 ------------------------------------------------------------------- Cartesian Forces: Max 0.006700959 RMS 0.001564486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005772301 RMS 0.000734560 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 17 18 19 24 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10446 0.00078 0.00267 0.00589 0.00844 Eigenvalues --- 0.01004 0.01096 0.01394 0.01415 0.01783 Eigenvalues --- 0.01922 0.02647 0.02657 0.03039 0.03525 Eigenvalues --- 0.03637 0.03851 0.04211 0.04414 0.04612 Eigenvalues --- 0.04883 0.05736 0.05906 0.06074 0.06416 Eigenvalues --- 0.06560 0.07010 0.07100 0.07325 0.08582 Eigenvalues --- 0.10781 0.11406 0.13054 0.16179 0.16482 Eigenvalues --- 0.17072 0.19159 0.19785 0.21220 0.23285 Eigenvalues --- 0.24729 0.24961 0.29270 0.31053 0.32597 Eigenvalues --- 0.34626 0.35751 0.37884 0.38341 0.40192 Eigenvalues --- 0.41822 0.43303 0.43442 0.43662 0.44008 Eigenvalues --- 0.52351 0.59980 0.63943 0.79446 1.02917 Eigenvalues --- 1.03333 1.05449 1.29933 Eigenvectors required to have negative eigenvalues: A15 R12 R8 A10 R9 1 -0.27836 -0.27686 0.26298 -0.25700 -0.24123 A16 A11 D15 D16 D26 1 -0.21583 -0.19086 -0.18420 -0.18368 0.17701 RFO step: Lambda0=5.525378115D-05 Lambda=-6.39377215D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02147008 RMS(Int)= 0.00031781 Iteration 2 RMS(Cart)= 0.00035465 RMS(Int)= 0.00007489 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81225 0.00024 0.00000 -0.00017 -0.00013 2.81212 R2 2.66366 0.00071 0.00000 0.00016 0.00018 2.66384 R3 2.30642 0.00014 0.00000 0.00012 0.00012 2.30654 R4 2.81220 0.00053 0.00000 0.00045 0.00041 2.81261 R5 2.66412 0.00067 0.00000 -0.00073 -0.00077 2.66335 R6 2.30641 -0.00002 0.00000 0.00011 0.00011 2.30652 R7 2.06256 0.00075 0.00000 0.00220 0.00220 2.06476 R8 2.65716 0.00577 0.00000 0.00832 0.00832 2.66548 R9 4.54808 -0.00013 0.00000 0.02475 0.02483 4.57291 R10 4.68398 -0.00001 0.00000 0.03270 0.03261 4.71659 R11 2.06337 0.00034 0.00000 0.00174 0.00172 2.06509 R12 4.55394 0.00014 0.00000 0.01794 0.01795 4.57189 R13 4.70100 0.00003 0.00000 0.02276 0.02276 4.72377 R14 2.63521 0.00251 0.00000 0.00012 0.00017 2.63538 R15 2.08367 0.00010 0.00000 -0.00070 -0.00070 2.08297 R16 2.81073 0.00183 0.00000 0.00504 0.00506 2.81579 R17 2.07750 -0.00004 0.00000 0.00012 0.00012 2.07763 R18 2.63877 -0.00067 0.00000 0.00172 0.00178 2.64055 R19 2.07726 -0.00005 0.00000 0.00033 0.00033 2.07759 R20 2.64007 0.00007 0.00000 -0.00450 -0.00449 2.63558 R21 2.08546 -0.00051 0.00000 -0.00224 -0.00221 2.08325 R22 2.81584 0.00118 0.00000 0.00027 0.00022 2.81606 R23 2.87633 -0.00061 0.00000 0.00183 0.00179 2.87812 R24 2.12400 -0.00046 0.00000 -0.00021 -0.00021 2.12378 R25 2.12896 -0.00027 0.00000 -0.00100 -0.00100 2.12796 R26 2.12443 0.00026 0.00000 -0.00057 -0.00057 2.12386 R27 2.12774 0.00008 0.00000 -0.00001 -0.00001 2.12773 A1 1.90200 0.00005 0.00000 0.00183 0.00180 1.90380 A2 2.35372 0.00004 0.00000 -0.00049 -0.00048 2.35324 A3 2.02746 -0.00009 0.00000 -0.00133 -0.00131 2.02614 A4 1.90440 -0.00040 0.00000 -0.00087 -0.00105 1.90335 A5 2.35238 0.00024 0.00000 0.00066 0.00072 2.35310 A6 2.02630 0.00016 0.00000 0.00038 0.00044 2.02674 A7 2.10672 0.00025 0.00000 -0.00532 -0.00539 2.10133 A8 1.87026 -0.00079 0.00000 -0.00340 -0.00354 1.86673 A9 2.19883 0.00031 0.00000 0.00127 0.00134 2.20017 A10 1.11276 -0.00046 0.00000 -0.00223 -0.00225 1.11051 A11 1.41027 -0.00072 0.00000 -0.00304 -0.00310 1.40717 A12 1.86552 -0.00022 0.00000 0.00196 0.00178 1.86730 A13 2.09895 0.00024 0.00000 0.00025 0.00025 2.09919 A14 2.20040 0.00004 0.00000 0.00171 0.00185 2.20225 A15 1.11120 -0.00051 0.00000 -0.00219 -0.00222 1.10898 A16 1.41005 -0.00054 0.00000 -0.00572 -0.00575 1.40431 A17 1.88117 0.00138 0.00000 0.00240 0.00224 1.88341 A18 1.45563 0.00017 0.00000 -0.00582 -0.00576 1.44987 A19 2.19583 0.00049 0.00000 0.00886 0.00886 2.20468 A20 2.09365 0.00084 0.00000 0.00736 0.00740 2.10105 A21 2.09391 -0.00069 0.00000 -0.00456 -0.00463 2.08928 A22 2.02567 -0.00023 0.00000 -0.00389 -0.00386 2.02181 A23 2.11063 -0.00039 0.00000 -0.00200 -0.00198 2.10865 A24 2.05861 0.00045 0.00000 0.00197 0.00190 2.06051 A25 2.10235 -0.00004 0.00000 -0.00089 -0.00086 2.10149 A26 2.10200 0.00025 0.00000 -0.00083 -0.00079 2.10120 A27 2.05793 0.00028 0.00000 0.00277 0.00264 2.06057 A28 2.11211 -0.00052 0.00000 -0.00331 -0.00327 2.10884 A29 1.44296 0.00071 0.00000 0.00717 0.00729 1.45025 A30 2.22374 0.00004 0.00000 -0.01802 -0.01808 2.20566 A31 2.09355 0.00122 0.00000 0.00646 0.00656 2.10011 A32 2.08406 -0.00076 0.00000 0.00444 0.00432 2.08838 A33 2.03249 -0.00059 0.00000 -0.00788 -0.00789 2.02459 A34 1.97294 0.00141 0.00000 0.00680 0.00646 1.97940 A35 1.91851 0.00041 0.00000 0.00503 0.00517 1.92368 A36 1.85154 0.00096 0.00000 0.01949 0.01963 1.87117 A37 1.93116 -0.00119 0.00000 -0.00962 -0.00954 1.92162 A38 1.91914 -0.00157 0.00000 -0.01286 -0.01294 1.90620 A39 1.86596 -0.00002 0.00000 -0.00868 -0.00894 1.85702 A40 1.98430 -0.00077 0.00000 -0.00299 -0.00329 1.98101 A41 1.92208 0.00017 0.00000 0.00140 0.00150 1.92357 A42 1.87965 0.00034 0.00000 -0.00567 -0.00560 1.87405 A43 1.91595 0.00043 0.00000 0.00376 0.00389 1.91984 A44 1.90682 -0.00006 0.00000 -0.00171 -0.00169 1.90513 A45 1.84980 -0.00006 0.00000 0.00560 0.00556 1.85536 D1 2.68912 -0.00014 0.00000 -0.00624 -0.00617 2.68295 D2 0.00184 0.00024 0.00000 0.00788 0.00786 0.00970 D3 -0.44631 -0.00035 0.00000 -0.00867 -0.00861 -0.45492 D4 -3.13358 0.00004 0.00000 0.00545 0.00542 -3.12817 D5 -0.03257 0.00007 0.00000 0.01480 0.01482 -0.01775 D6 3.10416 0.00023 0.00000 0.01672 0.01675 3.12090 D7 -0.04902 0.00055 0.00000 0.03617 0.03617 -0.01285 D8 -2.71615 0.00044 0.00000 0.02840 0.02837 -2.68778 D9 3.07577 0.00052 0.00000 0.04901 0.04902 3.12478 D10 0.40864 0.00042 0.00000 0.04124 0.04121 0.44985 D11 0.05005 -0.00034 0.00000 -0.03112 -0.03114 0.01891 D12 -3.07826 -0.00033 0.00000 -0.04128 -0.04130 -3.11956 D13 1.73623 0.00104 0.00000 0.02327 0.02332 1.75955 D14 1.37317 0.00089 0.00000 0.02709 0.02708 1.40024 D15 -1.95010 0.00028 0.00000 0.00456 0.00458 -1.94552 D16 -2.31317 0.00013 0.00000 0.00838 0.00834 -2.30483 D17 0.02789 -0.00045 0.00000 -0.02602 -0.02602 0.00186 D18 2.65943 -0.00028 0.00000 -0.01818 -0.01819 2.64124 D19 -2.62861 0.00000 0.00000 -0.00863 -0.00859 -2.63720 D20 0.00294 0.00018 0.00000 -0.00079 -0.00076 0.00218 D21 1.93457 -0.00038 0.00000 -0.00790 -0.00791 1.92666 D22 -0.18889 0.00002 0.00000 -0.01377 -0.01359 -0.20249 D23 -1.77824 0.00003 0.00000 0.01894 0.01892 -1.75932 D24 -1.41868 0.00015 0.00000 0.01947 0.01946 -1.39922 D25 1.93482 -0.00004 0.00000 0.00964 0.00967 1.94449 D26 2.29438 0.00008 0.00000 0.01016 0.01021 2.30459 D27 -1.93173 0.00059 0.00000 0.00169 0.00167 -1.93005 D28 0.20559 0.00000 0.00000 -0.00581 -0.00595 0.19964 D29 -1.35123 0.00033 0.00000 0.01095 0.01099 -1.34025 D30 1.62805 0.00043 0.00000 0.00447 0.00449 1.63255 D31 -0.03225 0.00013 0.00000 0.00941 0.00940 -0.02285 D32 2.94704 0.00024 0.00000 0.00293 0.00291 2.94995 D33 2.70099 -0.00016 0.00000 0.00548 0.00548 2.70647 D34 -0.60291 -0.00005 0.00000 -0.00100 -0.00101 -0.60392 D35 -1.28247 -0.00015 0.00000 0.03441 0.03439 -1.24808 D36 0.87588 -0.00002 0.00000 0.03825 0.03824 0.91412 D37 2.88543 0.00018 0.00000 0.04249 0.04251 2.92794 D38 0.54363 -0.00014 0.00000 0.02877 0.02870 0.57233 D39 2.70198 -0.00001 0.00000 0.03261 0.03255 2.73454 D40 -1.57165 0.00019 0.00000 0.03685 0.03682 -1.53483 D41 -2.99099 -0.00018 0.00000 0.02756 0.02752 -2.96347 D42 -0.83264 -0.00004 0.00000 0.03140 0.03137 -0.80126 D43 1.17691 0.00016 0.00000 0.03564 0.03564 1.21256 D44 -2.97296 -0.00018 0.00000 0.00246 0.00248 -2.97049 D45 0.01031 -0.00014 0.00000 -0.00752 -0.00751 0.00280 D46 0.00713 -0.00011 0.00000 -0.00411 -0.00410 0.00303 D47 2.99040 -0.00007 0.00000 -0.01408 -0.01408 2.97632 D48 -1.63661 -0.00040 0.00000 0.00314 0.00315 -1.63346 D49 -2.94036 -0.00064 0.00000 -0.00613 -0.00612 -2.94647 D50 0.61661 -0.00014 0.00000 -0.01245 -0.01246 0.60415 D51 1.34570 -0.00028 0.00000 -0.00665 -0.00664 1.33906 D52 0.04196 -0.00052 0.00000 -0.01593 -0.01591 0.02605 D53 -2.68426 -0.00002 0.00000 -0.02225 -0.02226 -2.70652 D54 1.19636 0.00031 0.00000 0.04092 0.04087 1.23723 D55 -0.97091 0.00053 0.00000 0.04474 0.04471 -0.92621 D56 -2.98236 -0.00017 0.00000 0.04198 0.04192 -2.94044 D57 -0.62389 -0.00005 0.00000 0.04017 0.04021 -0.58368 D58 -2.79116 0.00017 0.00000 0.04398 0.04404 -2.74712 D59 1.48057 -0.00053 0.00000 0.04122 0.04126 1.52183 D60 2.91890 0.00001 0.00000 0.03084 0.03091 2.94981 D61 0.75163 0.00023 0.00000 0.03466 0.03475 0.78638 D62 -1.25982 -0.00047 0.00000 0.03190 0.03196 -1.22786 D63 0.05358 -0.00009 0.00000 -0.04567 -0.04570 0.00788 D64 -2.10810 -0.00009 0.00000 -0.04824 -0.04826 -2.15635 D65 2.15361 -0.00022 0.00000 -0.05611 -0.05617 2.09744 D66 2.21391 0.00057 0.00000 -0.04140 -0.04147 2.17244 D67 0.05223 0.00058 0.00000 -0.04396 -0.04403 0.00820 D68 -1.96925 0.00045 0.00000 -0.05183 -0.05194 -2.02119 D69 -2.01194 -0.00114 0.00000 -0.06590 -0.06578 -2.07772 D70 2.10957 -0.00114 0.00000 -0.06847 -0.06834 2.04123 D71 0.08809 -0.00127 0.00000 -0.07634 -0.07625 0.01183 Item Value Threshold Converged? Maximum Force 0.005772 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.088360 0.001800 NO RMS Displacement 0.021462 0.001200 NO Predicted change in Energy=-3.149400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211315 1.323620 1.136076 2 6 0 0.219043 1.322646 -1.143269 3 6 0 1.064795 0.183170 0.705474 4 1 0 1.867470 -0.181266 1.351016 5 6 0 1.068261 0.181588 -0.705031 6 1 0 1.872216 -0.185546 -1.347746 7 8 0 -0.292828 1.978714 -0.005758 8 8 0 -0.123788 1.788837 2.213604 9 8 0 -0.107084 1.787196 -2.223821 10 6 0 -0.181466 -1.464439 -1.353217 11 6 0 0.604648 -2.411368 -0.697309 12 1 0 -0.076227 -1.308340 -2.439280 13 1 0 1.323495 -3.029620 -1.253881 14 6 0 0.605140 -2.411056 0.700008 15 1 0 1.326357 -3.026968 1.256068 16 6 0 -0.183199 -1.466001 1.356174 17 1 0 -0.074536 -1.307573 2.441712 18 6 0 -1.486335 -1.053015 0.762919 19 6 0 -1.482941 -1.046552 -0.760096 20 1 0 -1.774663 -0.030136 -1.140810 21 1 0 -2.268053 -1.761596 -1.134353 22 1 0 -1.787885 -0.042995 1.152773 23 1 0 -2.264355 -1.780258 1.128747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279359 0.000000 3 C 1.488111 2.330570 0.000000 4 H 2.248051 3.346718 1.092623 0.000000 5 C 2.329865 1.488367 1.410511 2.235561 0.000000 6 H 3.347468 2.247094 2.236871 2.698770 1.092800 7 O 1.409642 1.409386 2.360714 3.342639 2.360340 8 O 1.220568 3.406386 2.503069 2.930951 3.538737 9 O 3.406639 1.220557 3.539347 4.533561 2.503225 10 C 3.758208 2.823531 2.916503 3.627333 2.165956 11 C 4.179252 3.780269 2.985157 3.280809 2.634088 12 H 4.448940 2.947697 3.662788 4.406200 2.556826 13 H 5.089160 4.491578 3.772005 3.898015 3.267758 14 C 3.780616 4.181779 2.634638 2.643719 2.985032 15 H 4.492810 5.089411 3.267500 2.898248 3.769265 16 C 2.825964 3.766374 2.168102 2.419879 2.920491 17 H 2.951199 4.456045 2.556348 2.495911 3.664093 18 C 2.944428 3.490793 2.835440 3.514799 3.194540 19 C 3.476160 2.942222 3.186075 4.053488 2.831959 20 H 3.310736 2.409334 3.393639 4.415560 2.883911 21 H 4.562968 3.962105 4.274922 5.077111 3.884748 22 H 2.421717 3.341339 2.896379 3.663337 3.414592 23 H 3.970271 4.577919 3.888117 4.436007 4.279943 6 7 8 9 10 6 H 0.000000 7 O 3.342509 0.000000 8 O 4.534912 2.233874 0.000000 9 O 2.928625 2.234051 4.437457 0.000000 10 C 2.419340 3.699100 4.827974 3.366988 0.000000 11 C 2.642741 4.533930 5.161952 4.523797 1.394584 12 H 2.499709 4.095567 5.589642 3.103178 1.102259 13 H 2.898045 5.408671 6.110288 5.117525 2.173607 14 C 3.278974 4.535915 4.523428 5.165400 2.393860 15 H 3.892492 5.410251 5.119744 6.110692 3.394613 16 C 3.629804 3.705798 3.366406 4.837918 2.709392 17 H 4.405539 4.103345 3.105192 5.598737 3.799674 18 C 4.060452 3.347641 3.469458 4.346234 2.519917 19 C 3.513366 3.337308 4.327773 3.473557 1.490053 20 H 3.656050 2.742199 4.157661 2.693776 2.154209 21 H 4.435233 4.377803 5.330315 4.295422 2.118973 22 H 4.435003 2.768519 2.692618 4.192383 3.298646 23 H 5.078124 4.393619 4.300858 5.349790 3.255505 11 12 13 14 15 11 C 0.000000 12 H 2.171342 0.000000 13 H 1.099432 2.515392 0.000000 14 C 1.397317 3.396376 2.171714 0.000000 15 H 2.171522 4.310049 2.509953 1.099411 0.000000 16 C 2.393995 3.800233 3.395205 1.394689 2.173798 17 H 3.396042 4.880992 4.310145 2.170982 2.514870 18 C 2.889567 3.508229 3.983667 2.494494 3.471444 19 C 2.494933 2.206135 3.471666 2.890303 3.984861 20 H 3.395302 2.490886 4.313731 3.836776 4.933797 21 H 2.977519 2.590825 3.810694 3.470146 4.498339 22 H 3.841380 4.175370 4.938886 3.396950 4.314309 23 H 3.458895 4.212057 4.484473 2.969128 3.803118 16 17 18 19 20 16 C 0.000000 17 H 1.102406 0.000000 18 C 1.490193 2.208239 0.000000 19 C 2.518704 3.507608 1.523033 0.000000 20 H 3.290805 4.166142 2.180275 1.123898 0.000000 21 H 3.261398 4.219703 2.170901 1.125947 1.800397 22 H 2.154376 2.489194 1.123858 2.181556 2.293657 23 H 2.117001 2.596655 1.126067 2.171787 2.907509 21 22 23 21 H 0.000000 22 H 2.900878 0.000000 23 H 2.263180 1.801578 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 1.418537 1.143358 0.239905 2 6 0 1.429338 -1.135973 0.236925 3 6 0 0.288196 0.702888 1.101759 4 1 0 -0.072166 1.342791 1.910763 5 6 0 0.293889 -0.707608 1.098606 6 1 0 -0.062543 -1.355949 1.902858 7 8 0 2.074829 0.007290 -0.275578 8 8 0 1.875118 2.224828 -0.094373 9 8 0 1.896416 -2.212576 -0.098520 10 6 0 -1.360191 -1.358483 -0.139031 11 6 0 -2.303219 -0.711153 0.658796 12 1 0 -1.197558 -2.444201 -0.040334 13 1 0 -2.911980 -1.274260 1.380649 14 6 0 -2.310078 0.686129 0.665855 15 1 0 -2.922191 1.235629 1.395288 16 6 0 -1.375683 1.350842 -0.128009 17 1 0 -1.221840 2.436668 -0.015699 18 6 0 -0.971636 0.765806 -1.437647 19 6 0 -0.957322 -0.757155 -1.441474 20 1 0 0.058314 -1.131238 -1.744278 21 1 0 -1.677612 -1.131451 -2.221757 22 1 0 0.033557 1.162284 -1.746596 23 1 0 -1.707860 1.131480 -2.207247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201565 0.8816200 0.6758766 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6230326590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.006341 -0.000150 0.012219 Ang= 1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504127090402E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129366 0.000171056 0.000134268 2 6 0.000221011 0.000048907 0.000000948 3 6 -0.000434474 -0.000440194 0.000313299 4 1 0.000167035 0.000174726 -0.000159176 5 6 -0.000451579 -0.000502998 -0.000691855 6 1 0.000217773 0.000180920 0.000389806 7 8 -0.000009623 0.000091606 0.000074391 8 8 -0.000060516 -0.000027183 -0.000002573 9 8 -0.000065145 -0.000022111 0.000016408 10 6 -0.000252879 0.000373186 -0.000221818 11 6 0.000209931 -0.000368373 0.001586342 12 1 -0.000066234 0.000085490 -0.000078676 13 1 0.000003209 0.000054733 -0.000010574 14 6 0.000129359 -0.000246459 -0.001558997 15 1 -0.000041152 0.000009695 0.000038067 16 6 0.000213702 0.000477815 0.000158348 17 1 -0.000321035 0.000050538 -0.000049146 18 6 0.000697361 -0.000251070 -0.000374007 19 6 0.000052005 0.000053964 0.000687401 20 1 -0.000125244 0.000016708 -0.000018800 21 1 -0.000000491 -0.000061112 0.000008665 22 1 -0.000058245 0.000001183 -0.000130647 23 1 -0.000154135 0.000128975 -0.000111673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586342 RMS 0.000361551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230061 RMS 0.000158144 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 16 17 18 19 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10614 0.00192 0.00299 0.00663 0.00843 Eigenvalues --- 0.01010 0.01087 0.01356 0.01422 0.01779 Eigenvalues --- 0.01941 0.02657 0.02679 0.03053 0.03483 Eigenvalues --- 0.03635 0.03903 0.04218 0.04498 0.04630 Eigenvalues --- 0.04920 0.05754 0.05886 0.06068 0.06393 Eigenvalues --- 0.06562 0.07126 0.07265 0.07440 0.08550 Eigenvalues --- 0.10769 0.11409 0.13125 0.16213 0.16485 Eigenvalues --- 0.17130 0.19165 0.19791 0.21182 0.23267 Eigenvalues --- 0.24731 0.24970 0.29314 0.31047 0.32668 Eigenvalues --- 0.34640 0.35750 0.37889 0.38342 0.40312 Eigenvalues --- 0.41866 0.43316 0.43453 0.43664 0.44052 Eigenvalues --- 0.52376 0.59989 0.63878 0.79458 1.02905 Eigenvalues --- 1.03341 1.05445 1.29925 Eigenvectors required to have negative eigenvalues: R12 A15 R8 A10 R9 1 -0.28525 -0.27268 0.25967 -0.25535 -0.24550 A16 A11 R13 D16 D15 1 -0.20666 -0.19336 -0.18610 -0.18579 -0.18386 RFO step: Lambda0=3.931812878D-06 Lambda=-3.17566024D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00819222 RMS(Int)= 0.00004330 Iteration 2 RMS(Cart)= 0.00005275 RMS(Int)= 0.00001493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81212 0.00007 0.00000 -0.00003 -0.00004 2.81208 R2 2.66384 0.00002 0.00000 0.00017 0.00016 2.66400 R3 2.30654 0.00000 0.00000 -0.00014 -0.00014 2.30640 R4 2.81261 -0.00001 0.00000 -0.00009 -0.00008 2.81252 R5 2.66335 0.00016 0.00000 0.00016 0.00016 2.66351 R6 2.30652 -0.00001 0.00000 -0.00004 -0.00004 2.30648 R7 2.06476 -0.00002 0.00000 -0.00082 -0.00082 2.06393 R8 2.66548 0.00014 0.00000 -0.00267 -0.00268 2.66280 R9 4.57291 -0.00024 0.00000 0.00647 0.00647 4.57938 R10 4.71659 -0.00002 0.00000 0.02172 0.02172 4.73830 R11 2.06509 -0.00011 0.00000 -0.00093 -0.00094 2.06415 R12 4.57189 -0.00016 0.00000 0.01174 0.01173 4.58362 R13 4.72377 -0.00002 0.00000 0.01283 0.01284 4.73660 R14 2.63538 0.00052 0.00000 0.00050 0.00051 2.63589 R15 2.08297 0.00010 0.00000 0.00025 0.00025 2.08322 R16 2.81579 -0.00015 0.00000 -0.00041 -0.00041 2.81538 R17 2.07763 -0.00002 0.00000 -0.00001 -0.00001 2.07762 R18 2.64055 -0.00123 0.00000 -0.00124 -0.00123 2.63932 R19 2.07759 -0.00001 0.00000 0.00011 0.00011 2.07769 R20 2.63558 0.00033 0.00000 -0.00068 -0.00067 2.63491 R21 2.08325 -0.00005 0.00000 -0.00025 -0.00024 2.08301 R22 2.81606 -0.00029 0.00000 -0.00059 -0.00059 2.81546 R23 2.87812 -0.00070 0.00000 -0.00043 -0.00044 2.87768 R24 2.12378 -0.00003 0.00000 0.00021 0.00021 2.12399 R25 2.12796 -0.00001 0.00000 0.00026 0.00026 2.12822 R26 2.12386 0.00005 0.00000 0.00002 0.00002 2.12387 R27 2.12773 0.00004 0.00000 0.00063 0.00063 2.12836 A1 1.90380 -0.00007 0.00000 -0.00118 -0.00119 1.90261 A2 2.35324 0.00005 0.00000 0.00063 0.00063 2.35387 A3 2.02614 0.00002 0.00000 0.00055 0.00055 2.02669 A4 1.90335 0.00003 0.00000 0.00070 0.00072 1.90406 A5 2.35310 0.00002 0.00000 -0.00015 -0.00015 2.35294 A6 2.02674 -0.00004 0.00000 -0.00056 -0.00057 2.02617 A7 2.10133 -0.00006 0.00000 -0.00071 -0.00071 2.10062 A8 1.86673 0.00009 0.00000 0.00194 0.00195 1.86868 A9 2.20017 -0.00009 0.00000 -0.00012 -0.00013 2.20004 A10 1.11051 -0.00023 0.00000 0.00029 0.00027 1.11078 A11 1.40717 -0.00030 0.00000 -0.00368 -0.00370 1.40346 A12 1.86730 -0.00007 0.00000 -0.00108 -0.00110 1.86620 A13 2.09919 0.00016 0.00000 0.00182 0.00173 2.10092 A14 2.20225 -0.00016 0.00000 -0.00865 -0.00868 2.19357 A15 1.10898 -0.00019 0.00000 -0.00525 -0.00529 1.10370 A16 1.40431 -0.00019 0.00000 -0.00584 -0.00587 1.39844 A17 1.88341 0.00003 0.00000 -0.00043 -0.00043 1.88298 A18 1.44987 0.00003 0.00000 0.00115 0.00114 1.45102 A19 2.20468 -0.00004 0.00000 -0.00236 -0.00236 2.20232 A20 2.10105 0.00010 0.00000 0.00198 0.00198 2.10304 A21 2.08928 -0.00007 0.00000 -0.00226 -0.00228 2.08700 A22 2.02181 -0.00003 0.00000 0.00068 0.00069 2.02250 A23 2.10865 -0.00006 0.00000 -0.00098 -0.00097 2.10768 A24 2.06051 0.00006 0.00000 0.00119 0.00117 2.06168 A25 2.10149 0.00000 0.00000 -0.00022 -0.00022 2.10127 A26 2.10120 0.00005 0.00000 -0.00001 -0.00001 2.10120 A27 2.06057 0.00003 0.00000 0.00108 0.00107 2.06164 A28 2.10884 -0.00008 0.00000 -0.00087 -0.00087 2.10797 A29 1.45025 0.00011 0.00000 -0.00185 -0.00185 1.44840 A30 2.20566 -0.00003 0.00000 -0.00554 -0.00554 2.20012 A31 2.10011 0.00027 0.00000 0.00552 0.00553 2.10564 A32 2.08838 -0.00012 0.00000 0.00090 0.00087 2.08926 A33 2.02459 -0.00018 0.00000 -0.00571 -0.00570 2.01889 A34 1.97940 0.00021 0.00000 0.00163 0.00160 1.98100 A35 1.92368 0.00003 0.00000 -0.00016 -0.00015 1.92353 A36 1.87117 0.00007 0.00000 0.00254 0.00254 1.87371 A37 1.92162 -0.00014 0.00000 -0.00115 -0.00114 1.92047 A38 1.90620 -0.00017 0.00000 -0.00092 -0.00091 1.90528 A39 1.85702 0.00000 0.00000 -0.00209 -0.00210 1.85492 A40 1.98101 -0.00010 0.00000 0.00028 0.00024 1.98125 A41 1.92357 0.00007 0.00000 0.00288 0.00289 1.92646 A42 1.87405 0.00003 0.00000 -0.00169 -0.00168 1.87237 A43 1.91984 0.00002 0.00000 -0.00053 -0.00052 1.91932 A44 1.90513 0.00001 0.00000 0.00013 0.00014 1.90527 A45 1.85536 -0.00003 0.00000 -0.00122 -0.00122 1.85414 D1 2.68295 -0.00011 0.00000 0.00327 0.00329 2.68624 D2 0.00970 0.00002 0.00000 0.00116 0.00116 0.01086 D3 -0.45492 -0.00012 0.00000 0.00463 0.00464 -0.45028 D4 -3.12817 0.00001 0.00000 0.00252 0.00251 -3.12565 D5 -0.01775 -0.00003 0.00000 -0.00214 -0.00215 -0.01990 D6 3.12090 -0.00002 0.00000 -0.00322 -0.00321 3.11769 D7 -0.01285 -0.00001 0.00000 -0.00160 -0.00160 -0.01445 D8 -2.68778 0.00018 0.00000 0.01590 0.01594 -2.67184 D9 3.12478 -0.00003 0.00000 -0.00273 -0.00275 3.12204 D10 0.44985 0.00017 0.00000 0.01477 0.01480 0.46465 D11 0.01891 0.00003 0.00000 0.00233 0.00233 0.02124 D12 -3.11956 0.00004 0.00000 0.00322 0.00323 -3.11632 D13 1.75955 0.00006 0.00000 0.00060 0.00059 1.76014 D14 1.40024 -0.00004 0.00000 -0.00088 -0.00086 1.39938 D15 -1.94552 -0.00005 0.00000 0.00367 0.00369 -1.94184 D16 -2.30483 -0.00014 0.00000 0.00219 0.00223 -2.30260 D17 0.00186 0.00000 0.00000 0.00026 0.00026 0.00212 D18 2.64124 -0.00010 0.00000 -0.01477 -0.01471 2.62653 D19 -2.63720 0.00012 0.00000 -0.00186 -0.00188 -2.63908 D20 0.00218 0.00002 0.00000 -0.01688 -0.01685 -0.01467 D21 1.92666 0.00004 0.00000 0.00460 0.00460 1.93125 D22 -0.20249 0.00011 0.00000 0.00667 0.00666 -0.19583 D23 -1.75932 -0.00011 0.00000 -0.00953 -0.00953 -1.76885 D24 -1.39922 -0.00005 0.00000 -0.00997 -0.00996 -1.40919 D25 1.94449 0.00008 0.00000 0.00858 0.00854 1.95304 D26 2.30459 0.00014 0.00000 0.00814 0.00811 2.31270 D27 -1.93005 -0.00002 0.00000 0.00112 0.00115 -1.92891 D28 0.19964 -0.00010 0.00000 -0.00161 -0.00161 0.19803 D29 -1.34025 -0.00004 0.00000 -0.00090 -0.00090 -1.34115 D30 1.63255 -0.00002 0.00000 -0.00102 -0.00103 1.63152 D31 -0.02285 0.00001 0.00000 0.00060 0.00059 -0.02225 D32 2.94995 0.00003 0.00000 0.00047 0.00047 2.95042 D33 2.70647 0.00001 0.00000 0.00184 0.00185 2.70831 D34 -0.60392 0.00003 0.00000 0.00172 0.00172 -0.60220 D35 -1.24808 0.00002 0.00000 0.01094 0.01094 -1.23714 D36 0.91412 0.00003 0.00000 0.01266 0.01267 0.92679 D37 2.92794 0.00005 0.00000 0.01178 0.01178 2.93972 D38 0.57233 -0.00003 0.00000 0.00874 0.00874 0.58107 D39 2.73454 -0.00002 0.00000 0.01047 0.01046 2.74500 D40 -1.53483 0.00000 0.00000 0.00958 0.00958 -1.52525 D41 -2.96347 -0.00001 0.00000 0.01027 0.01027 -2.95319 D42 -0.80126 0.00000 0.00000 0.01200 0.01200 -0.78927 D43 1.21256 0.00002 0.00000 0.01111 0.01111 1.22367 D44 -2.97049 -0.00007 0.00000 -0.00536 -0.00536 -2.97584 D45 0.00280 -0.00004 0.00000 -0.00414 -0.00414 -0.00134 D46 0.00303 -0.00005 0.00000 -0.00556 -0.00556 -0.00253 D47 2.97632 -0.00003 0.00000 -0.00434 -0.00435 2.97198 D48 -1.63346 -0.00002 0.00000 0.00380 0.00380 -1.62965 D49 -2.94647 -0.00015 0.00000 -0.00303 -0.00303 -2.94950 D50 0.60415 -0.00002 0.00000 -0.00368 -0.00368 0.60047 D51 1.33906 0.00001 0.00000 0.00511 0.00511 1.34417 D52 0.02605 -0.00011 0.00000 -0.00172 -0.00172 0.02433 D53 -2.70652 0.00002 0.00000 -0.00237 -0.00237 -2.70889 D54 1.23723 0.00005 0.00000 0.00791 0.00790 1.24513 D55 -0.92621 0.00006 0.00000 0.00835 0.00835 -0.91786 D56 -2.94044 0.00000 0.00000 0.00951 0.00950 -2.93094 D57 -0.58368 0.00001 0.00000 0.01410 0.01410 -0.56959 D58 -2.74712 0.00002 0.00000 0.01454 0.01454 -2.73258 D59 1.52183 -0.00003 0.00000 0.01569 0.01569 1.53752 D60 2.94981 0.00003 0.00000 0.01100 0.01100 2.96081 D61 0.78638 0.00004 0.00000 0.01144 0.01144 0.79782 D62 -1.22786 -0.00001 0.00000 0.01259 0.01259 -1.21526 D63 0.00788 -0.00001 0.00000 -0.01574 -0.01574 -0.00786 D64 -2.15635 -0.00004 0.00000 -0.01931 -0.01931 -2.17566 D65 2.09744 -0.00003 0.00000 -0.01762 -0.01762 2.07982 D66 2.17244 0.00007 0.00000 -0.01564 -0.01564 2.15680 D67 0.00820 0.00004 0.00000 -0.01921 -0.01921 -0.01101 D68 -2.02119 0.00005 0.00000 -0.01752 -0.01752 -2.03871 D69 -2.07772 -0.00010 0.00000 -0.01936 -0.01936 -2.09708 D70 2.04123 -0.00014 0.00000 -0.02293 -0.02293 2.01830 D71 0.01183 -0.00013 0.00000 -0.02124 -0.02124 -0.00940 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.033543 0.001800 NO RMS Displacement 0.008188 0.001200 NO Predicted change in Energy=-1.407896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217027 1.324633 1.141262 2 6 0 0.213171 1.324480 -1.137873 3 6 0 1.066227 0.183563 0.703961 4 1 0 1.870480 -0.183515 1.345290 5 6 0 1.062827 0.181710 -0.705129 6 1 0 1.873178 -0.176942 -1.343741 7 8 0 -0.293514 1.980045 0.002352 8 8 0 -0.109550 1.790672 2.220968 9 8 0 -0.116124 1.791622 -2.216323 10 6 0 -0.180236 -1.467920 -1.356168 11 6 0 0.606505 -2.412492 -0.697051 12 1 0 -0.073717 -1.310853 -2.442103 13 1 0 1.328693 -3.028458 -1.251822 14 6 0 0.603458 -2.412706 0.699615 15 1 0 1.321720 -3.030714 1.257284 16 6 0 -0.184612 -1.467612 1.355291 17 1 0 -0.084098 -1.308374 2.441368 18 6 0 -1.483806 -1.047938 0.758878 19 6 0 -1.483084 -1.053887 -0.763911 20 1 0 -1.785837 -0.043428 -1.151827 21 1 0 -2.262940 -1.778763 -1.131174 22 1 0 -1.775659 -0.031574 1.139837 23 1 0 -2.270726 -1.762507 1.131017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279138 0.000000 3 C 1.488091 2.328465 0.000000 4 H 2.247231 3.344670 1.092187 0.000000 5 C 2.330410 1.488323 1.409095 2.233810 0.000000 6 H 3.342575 2.247726 2.230295 2.689040 1.092303 7 O 1.409727 1.409471 2.359767 3.341758 2.360974 8 O 1.220496 3.406361 2.503310 2.929974 3.539105 9 O 3.406236 1.220537 3.537211 4.531318 2.503088 10 C 3.767403 2.828413 2.919793 3.626707 2.165718 11 C 4.182964 3.783384 2.985578 3.276755 2.634042 12 H 4.457670 2.954369 3.664760 4.403991 2.556669 13 H 5.090388 4.495046 3.769754 3.890015 3.267221 14 C 3.783132 4.182731 2.637192 2.644150 2.985853 15 H 4.494759 5.092482 3.271547 2.900935 3.773296 16 C 2.829092 3.764290 2.171453 2.423305 2.919195 17 H 2.951895 4.453230 2.562754 2.507403 3.665546 18 C 2.944171 3.479334 2.832362 3.513166 3.184445 19 C 3.489615 2.945124 3.191381 4.056188 2.830515 20 H 3.337860 2.422272 3.410241 4.429884 2.892251 21 H 4.576600 3.970049 4.278060 5.075712 3.884031 22 H 2.410414 3.313954 2.883156 3.655082 3.392107 23 H 3.964777 4.565862 3.886492 4.437197 4.273639 6 7 8 9 10 6 H 0.000000 7 O 3.340526 0.000000 8 O 4.528782 2.234269 0.000000 9 O 2.931546 2.233717 4.437296 0.000000 10 C 2.425549 3.707678 4.839351 3.371734 0.000000 11 C 2.649595 4.538015 5.166639 4.528239 1.394852 12 H 2.506502 4.105324 5.600444 3.110968 1.102394 13 H 2.904489 5.411987 6.111695 5.123565 2.173254 14 C 3.284225 4.537289 4.526730 5.166900 2.394376 15 H 3.900443 5.412166 5.120838 6.114595 3.395339 16 C 3.631130 3.705219 3.372158 4.835672 2.711462 17 H 4.408868 4.099555 3.106978 5.595095 3.802101 18 C 4.055735 3.340330 3.476204 4.334222 2.519742 19 C 3.517062 3.347682 4.345987 3.474910 1.489834 20 H 3.666476 2.766514 4.189225 2.699723 2.156128 21 H 4.440550 4.392284 5.349282 4.305115 2.117759 22 H 4.416255 2.745403 2.695430 4.164362 3.292189 23 H 5.080392 4.380634 4.299274 5.336556 3.262364 11 12 13 14 15 11 C 0.000000 12 H 2.172906 0.000000 13 H 1.099428 2.516683 0.000000 14 C 1.396669 3.397505 2.170995 0.000000 15 H 2.170981 4.311686 2.509117 1.099468 0.000000 16 C 2.393903 3.802246 3.394609 1.394334 2.173000 17 H 3.397893 4.883483 4.312112 2.173933 2.518895 18 C 2.889833 3.507672 3.984410 2.494549 3.471424 19 C 2.493323 2.206508 3.470314 2.888244 3.982462 20 H 3.397438 2.490489 4.315171 3.840578 4.938077 21 H 2.970486 2.594258 3.804750 3.459755 4.485744 22 H 3.836357 4.166948 4.933391 3.394670 4.313049 23 H 3.470269 4.218771 4.498485 2.978221 3.811818 16 17 18 19 20 16 C 0.000000 17 H 1.102280 0.000000 18 C 1.489879 2.204037 0.000000 19 C 2.519566 3.506527 1.522801 0.000000 20 H 3.298160 4.172176 2.179692 1.123906 0.000000 21 H 3.255575 4.210899 2.171049 1.126279 1.799845 22 H 2.154079 2.487083 1.123968 2.180591 2.291717 23 H 2.118757 2.589324 1.126206 2.171008 2.898573 21 22 23 21 H 0.000000 22 H 2.906477 0.000000 23 H 2.262263 1.800361 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 1.427730 1.138229 0.237458 2 6 0 1.422788 -1.140903 0.237456 3 6 0 0.293962 0.704745 1.098316 4 1 0 -0.064035 1.348187 1.904972 5 6 0 0.289139 -0.704341 1.097315 6 1 0 -0.063042 -1.340844 1.912152 7 8 0 2.075830 -0.002906 -0.277429 8 8 0 1.892860 2.216407 -0.095404 9 8 0 1.884495 -2.220881 -0.094487 10 6 0 -1.373712 -1.353988 -0.128745 11 6 0 -2.309305 -0.691574 0.665916 12 1 0 -1.217893 -2.440071 -0.021904 13 1 0 -2.919459 -1.243843 1.394924 14 6 0 -2.306637 0.705081 0.660511 15 1 0 -2.916552 1.265247 1.383731 16 6 0 -1.367793 1.357454 -0.137707 17 1 0 -1.205333 2.443360 -0.040562 18 6 0 -0.961865 0.757992 -1.439861 19 6 0 -0.970981 -0.764778 -1.436508 20 1 0 0.035711 -1.155321 -1.748296 21 1 0 -1.704081 -1.131820 -2.208745 22 1 0 0.052441 1.136326 -1.742106 23 1 0 -1.683184 1.130316 -2.220510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207103 0.8804257 0.6750246 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5509432180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002347 -0.000174 0.003065 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504080306744E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107411 0.000040976 -0.000101371 2 6 -0.000247636 0.000149573 -0.000489974 3 6 -0.000680655 -0.000703392 0.002040474 4 1 0.000312610 -0.000037833 0.000100565 5 6 0.000226016 0.000250452 -0.001153504 6 1 -0.000001940 -0.000316902 -0.000516861 7 8 0.000107177 0.000051729 0.000091155 8 8 -0.000100731 -0.000028504 0.000018286 9 8 -0.000103407 -0.000057862 -0.000033629 10 6 0.000150606 0.000567561 0.000213467 11 6 0.000142078 -0.000063610 0.000330811 12 1 -0.000009516 -0.000037013 0.000113027 13 1 0.000001546 -0.000039662 -0.000023225 14 6 0.000165479 -0.000174934 -0.000365970 15 1 0.000043228 0.000039378 0.000023641 16 6 -0.000357766 0.000640354 -0.000004886 17 1 0.000317546 -0.000150491 -0.000031129 18 6 0.000019103 -0.000150031 -0.000553332 19 6 -0.000329242 -0.000061197 0.000446285 20 1 0.000243619 0.000063471 -0.000076860 21 1 0.000025900 0.000000983 0.000082209 22 1 -0.000099437 0.000000348 -0.000041486 23 1 0.000068012 0.000016607 -0.000067692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040474 RMS 0.000372535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572686 RMS 0.000187868 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 17 18 19 25 26 28 29 30 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 --- -0.11076 0.00076 0.00435 0.00741 0.00981 Eigenvalues --- 0.01014 0.01082 0.01341 0.01502 0.01831 Eigenvalues --- 0.01949 0.02651 0.02680 0.03064 0.03467 Eigenvalues --- 0.03636 0.03907 0.04232 0.04517 0.04685 Eigenvalues --- 0.04978 0.05785 0.05976 0.06053 0.06383 Eigenvalues --- 0.06557 0.07130 0.07268 0.07515 0.08529 Eigenvalues --- 0.10769 0.11424 0.13156 0.16254 0.16486 Eigenvalues --- 0.17279 0.19167 0.19791 0.21172 0.23287 Eigenvalues --- 0.24732 0.24972 0.29331 0.31042 0.32784 Eigenvalues --- 0.34650 0.35764 0.37895 0.38331 0.40383 Eigenvalues --- 0.41902 0.43331 0.43456 0.43665 0.44089 Eigenvalues --- 0.52381 0.59951 0.63881 0.79481 1.02906 Eigenvalues --- 1.03336 1.05440 1.29888 Eigenvectors required to have negative eigenvalues: R12 A15 R8 A10 R9 1 -0.27689 -0.27620 0.25786 -0.25228 -0.23351 A16 A11 R13 D16 D15 1 -0.20604 -0.19786 -0.18588 -0.18446 -0.17901 RFO step: Lambda0=1.247270128D-05 Lambda=-3.42537142D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00517803 RMS(Int)= 0.00001865 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81208 -0.00001 0.00000 0.00029 0.00028 2.81237 R2 2.66400 0.00020 0.00000 -0.00017 -0.00018 2.66382 R3 2.30640 0.00003 0.00000 0.00009 0.00009 2.30649 R4 2.81252 0.00025 0.00000 -0.00020 -0.00019 2.81233 R5 2.66351 0.00018 0.00000 0.00009 0.00009 2.66360 R6 2.30648 0.00004 0.00000 0.00002 0.00002 2.30650 R7 2.06393 0.00017 0.00000 0.00079 0.00078 2.06472 R8 2.66280 0.00157 0.00000 0.00180 0.00181 2.66461 R9 4.57938 -0.00006 0.00000 -0.00190 -0.00190 4.57748 R10 4.73830 -0.00031 0.00000 -0.01000 -0.01000 4.72830 R11 2.06415 0.00024 0.00000 0.00056 0.00056 2.06472 R12 4.58362 -0.00012 0.00000 -0.00226 -0.00226 4.58136 R13 4.73660 -0.00026 0.00000 -0.00230 -0.00230 4.73430 R14 2.63589 0.00018 0.00000 -0.00072 -0.00072 2.63517 R15 2.08322 -0.00002 0.00000 -0.00040 -0.00040 2.08283 R16 2.81538 -0.00002 0.00000 0.00029 0.00029 2.81567 R17 2.07762 0.00003 0.00000 0.00008 0.00008 2.07769 R18 2.63932 -0.00023 0.00000 0.00063 0.00063 2.63996 R19 2.07769 0.00002 0.00000 -0.00002 -0.00002 2.07767 R20 2.63491 0.00027 0.00000 0.00040 0.00041 2.63532 R21 2.08301 0.00010 0.00000 -0.00001 -0.00001 2.08300 R22 2.81546 0.00007 0.00000 -0.00008 -0.00008 2.81538 R23 2.87768 -0.00053 0.00000 0.00024 0.00024 2.87791 R24 2.12399 0.00001 0.00000 -0.00008 -0.00008 2.12391 R25 2.12822 -0.00008 0.00000 -0.00014 -0.00014 2.12808 R26 2.12387 0.00002 0.00000 0.00010 0.00010 2.12398 R27 2.12836 -0.00005 0.00000 -0.00032 -0.00032 2.12804 A1 1.90261 0.00011 0.00000 0.00075 0.00075 1.90336 A2 2.35387 -0.00002 0.00000 -0.00040 -0.00040 2.35348 A3 2.02669 -0.00008 0.00000 -0.00035 -0.00035 2.02635 A4 1.90406 -0.00019 0.00000 -0.00059 -0.00058 1.90348 A5 2.35294 0.00009 0.00000 0.00035 0.00035 2.35329 A6 2.02617 0.00009 0.00000 0.00024 0.00024 2.02641 A7 2.10062 0.00029 0.00000 -0.00028 -0.00028 2.10034 A8 1.86868 -0.00029 0.00000 -0.00145 -0.00144 1.86724 A9 2.20004 -0.00005 0.00000 -0.00004 -0.00005 2.19998 A10 1.11078 -0.00038 0.00000 -0.00078 -0.00079 1.10999 A11 1.40346 -0.00025 0.00000 0.00142 0.00141 1.40487 A12 1.86620 0.00000 0.00000 0.00097 0.00096 1.86716 A13 2.10092 0.00001 0.00000 -0.00016 -0.00020 2.10072 A14 2.19357 0.00007 0.00000 0.00487 0.00485 2.19842 A15 1.10370 -0.00036 0.00000 0.00493 0.00492 1.10861 A16 1.39844 -0.00031 0.00000 0.00426 0.00425 1.40269 A17 1.88298 0.00036 0.00000 0.00039 0.00039 1.88336 A18 1.45102 0.00002 0.00000 -0.00209 -0.00209 1.44893 A19 2.20232 0.00017 0.00000 -0.00090 -0.00090 2.20142 A20 2.10304 0.00001 0.00000 -0.00021 -0.00021 2.10282 A21 2.08700 -0.00003 0.00000 0.00219 0.00219 2.08919 A22 2.02250 -0.00003 0.00000 -0.00080 -0.00080 2.02170 A23 2.10768 0.00000 0.00000 0.00025 0.00025 2.10793 A24 2.06168 -0.00003 0.00000 -0.00029 -0.00030 2.06139 A25 2.10127 0.00004 0.00000 0.00000 0.00001 2.10128 A26 2.10120 0.00003 0.00000 0.00016 0.00016 2.10136 A27 2.06164 0.00000 0.00000 -0.00024 -0.00024 2.06140 A28 2.10797 -0.00002 0.00000 -0.00008 -0.00007 2.10790 A29 1.44840 -0.00003 0.00000 0.00163 0.00163 1.45003 A30 2.20012 0.00013 0.00000 0.00310 0.00309 2.20321 A31 2.10564 -0.00023 0.00000 -0.00261 -0.00261 2.10303 A32 2.08926 -0.00006 0.00000 -0.00094 -0.00095 2.08830 A33 2.01889 0.00028 0.00000 0.00289 0.00289 2.02178 A34 1.98100 0.00006 0.00000 0.00004 0.00002 1.98101 A35 1.92353 0.00002 0.00000 0.00145 0.00146 1.92499 A36 1.87371 0.00002 0.00000 -0.00098 -0.00098 1.87274 A37 1.92047 0.00000 0.00000 -0.00065 -0.00065 1.91982 A38 1.90528 -0.00010 0.00000 -0.00033 -0.00033 1.90496 A39 1.85492 0.00001 0.00000 0.00049 0.00049 1.85540 A40 1.98125 0.00011 0.00000 -0.00041 -0.00043 1.98083 A41 1.92646 -0.00018 0.00000 -0.00266 -0.00265 1.92381 A42 1.87237 0.00000 0.00000 0.00119 0.00120 1.87357 A43 1.91932 0.00012 0.00000 0.00083 0.00084 1.92015 A44 1.90527 -0.00014 0.00000 0.00008 0.00009 1.90536 A45 1.85414 0.00008 0.00000 0.00110 0.00110 1.85524 D1 2.68624 -0.00009 0.00000 -0.00424 -0.00423 2.68201 D2 0.01086 0.00004 0.00000 -0.00087 -0.00086 0.01000 D3 -0.45028 -0.00013 0.00000 -0.00597 -0.00597 -0.45625 D4 -3.12565 0.00000 0.00000 -0.00260 -0.00261 -3.12826 D5 -0.01990 0.00001 0.00000 0.00254 0.00254 -0.01736 D6 3.11769 0.00004 0.00000 0.00391 0.00391 3.12160 D7 -0.01445 0.00009 0.00000 0.00269 0.00269 -0.01177 D8 -2.67184 -0.00007 0.00000 -0.00910 -0.00909 -2.68093 D9 3.12204 0.00014 0.00000 0.00405 0.00405 3.12608 D10 0.46465 -0.00002 0.00000 -0.00774 -0.00773 0.45692 D11 0.02124 -0.00006 0.00000 -0.00323 -0.00323 0.01801 D12 -3.11632 -0.00010 0.00000 -0.00430 -0.00430 -3.12062 D13 1.76014 0.00006 0.00000 0.00154 0.00154 1.76168 D14 1.39938 0.00008 0.00000 0.00257 0.00257 1.40195 D15 -1.94184 -0.00013 0.00000 -0.00292 -0.00291 -1.94475 D16 -2.30260 -0.00012 0.00000 -0.00190 -0.00188 -2.30448 D17 0.00212 -0.00008 0.00000 -0.00107 -0.00107 0.00104 D18 2.62653 0.00007 0.00000 0.00963 0.00965 2.63618 D19 -2.63908 -0.00005 0.00000 0.00266 0.00265 -2.63643 D20 -0.01467 0.00010 0.00000 0.01337 0.01338 -0.00129 D21 1.93125 -0.00004 0.00000 -0.00314 -0.00314 1.92811 D22 -0.19583 0.00002 0.00000 -0.00416 -0.00416 -0.19999 D23 -1.76885 0.00015 0.00000 0.00596 0.00596 -1.76289 D24 -1.40919 0.00017 0.00000 0.00619 0.00620 -1.40299 D25 1.95304 -0.00002 0.00000 -0.00663 -0.00665 1.94639 D26 2.31270 0.00000 0.00000 -0.00640 -0.00641 2.30629 D27 -1.92891 0.00005 0.00000 -0.00108 -0.00107 -1.92998 D28 0.19803 0.00009 0.00000 -0.00020 -0.00019 0.19784 D29 -1.34115 0.00014 0.00000 0.00003 0.00003 -1.34112 D30 1.63152 0.00027 0.00000 -0.00022 -0.00022 1.63130 D31 -0.02225 0.00007 0.00000 -0.00133 -0.00133 -0.02359 D32 2.95042 0.00019 0.00000 -0.00158 -0.00158 2.94883 D33 2.70831 -0.00007 0.00000 0.00177 0.00177 2.71009 D34 -0.60220 0.00006 0.00000 0.00152 0.00152 -0.60068 D35 -1.23714 -0.00017 0.00000 -0.00667 -0.00667 -1.24381 D36 0.92679 -0.00006 0.00000 -0.00794 -0.00793 0.91886 D37 2.93972 -0.00006 0.00000 -0.00735 -0.00734 2.93238 D38 0.58107 -0.00003 0.00000 -0.00844 -0.00844 0.57263 D39 2.74500 0.00008 0.00000 -0.00970 -0.00970 2.73530 D40 -1.52525 0.00008 0.00000 -0.00911 -0.00911 -1.53436 D41 -2.95319 -0.00015 0.00000 -0.00538 -0.00538 -2.95858 D42 -0.78927 -0.00005 0.00000 -0.00665 -0.00665 -0.79591 D43 1.22367 -0.00004 0.00000 -0.00606 -0.00606 1.21761 D44 -2.97584 -0.00007 0.00000 0.00285 0.00285 -2.97299 D45 -0.00134 0.00002 0.00000 0.00181 0.00181 0.00048 D46 -0.00253 0.00005 0.00000 0.00263 0.00263 0.00010 D47 2.97198 0.00014 0.00000 0.00159 0.00159 2.97357 D48 -1.62965 -0.00021 0.00000 -0.00322 -0.00322 -1.63287 D49 -2.94950 -0.00009 0.00000 -0.00002 -0.00002 -2.94952 D50 0.60047 -0.00009 0.00000 0.00120 0.00120 0.60166 D51 1.34417 -0.00012 0.00000 -0.00424 -0.00423 1.33994 D52 0.02433 0.00000 0.00000 -0.00104 -0.00104 0.02329 D53 -2.70889 0.00000 0.00000 0.00018 0.00018 -2.70871 D54 1.24513 0.00006 0.00000 -0.00429 -0.00430 1.24084 D55 -0.91786 0.00000 0.00000 -0.00458 -0.00458 -0.92244 D56 -2.93094 -0.00003 0.00000 -0.00537 -0.00537 -2.93631 D57 -0.56959 0.00006 0.00000 -0.00820 -0.00820 -0.57779 D58 -2.73258 0.00000 0.00000 -0.00849 -0.00848 -2.74106 D59 1.53752 -0.00003 0.00000 -0.00927 -0.00928 1.52825 D60 2.96081 0.00016 0.00000 -0.00584 -0.00584 2.95497 D61 0.79782 0.00011 0.00000 -0.00612 -0.00612 0.79170 D62 -1.21526 0.00008 0.00000 -0.00691 -0.00691 -1.22218 D63 -0.00786 0.00000 0.00000 0.01130 0.01130 0.00344 D64 -2.17566 0.00007 0.00000 0.01445 0.01445 -2.16121 D65 2.07982 -0.00002 0.00000 0.01260 0.01260 2.09242 D66 2.15680 0.00007 0.00000 0.01273 0.01273 2.16952 D67 -0.01101 0.00013 0.00000 0.01588 0.01588 0.00487 D68 -2.03871 0.00004 0.00000 0.01403 0.01403 -2.02469 D69 -2.09708 0.00002 0.00000 0.01275 0.01275 -2.08433 D70 2.01830 0.00008 0.00000 0.01590 0.01591 2.03421 D71 -0.00940 -0.00001 0.00000 0.01406 0.01406 0.00465 Item Value Threshold Converged? Maximum Force 0.001573 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.021611 0.001800 NO RMS Displacement 0.005180 0.001200 NO Predicted change in Energy=-1.095597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214279 1.325378 1.138588 2 6 0 0.217314 1.324299 -1.140830 3 6 0 1.065253 0.183817 0.705523 4 1 0 1.869104 -0.180773 1.349476 5 6 0 1.066399 0.182592 -0.704526 6 1 0 1.872683 -0.182486 -1.345152 7 8 0 -0.291104 1.981356 -0.002178 8 8 0 -0.118224 1.790529 2.216918 9 8 0 -0.111380 1.788968 -2.220540 10 6 0 -0.182486 -1.468435 -1.355212 11 6 0 0.605105 -2.412707 -0.697487 12 1 0 -0.077099 -1.311153 -2.441013 13 1 0 1.326089 -3.029256 -1.253256 14 6 0 0.604867 -2.411834 0.699517 15 1 0 1.325680 -3.027583 1.256370 16 6 0 -0.183437 -1.467070 1.355844 17 1 0 -0.079099 -1.308672 2.441678 18 6 0 -1.484786 -1.051828 0.761142 19 6 0 -1.483581 -1.050037 -0.761783 20 1 0 -1.777291 -0.035273 -1.145546 21 1 0 -2.268136 -1.767524 -1.133011 22 1 0 -1.784068 -0.039323 1.146459 23 1 0 -2.266703 -1.773943 1.129019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279420 0.000000 3 C 1.488241 2.329961 0.000000 4 H 2.247534 3.345934 1.092602 0.000000 5 C 2.330051 1.488221 1.410051 2.235016 0.000000 6 H 3.345583 2.247754 2.234142 2.694631 1.092602 7 O 1.409634 1.409518 2.360443 3.341896 2.360437 8 O 1.220541 3.406527 2.503289 2.930522 3.538874 9 O 3.406569 1.220546 3.538760 4.532903 2.503179 10 C 3.765880 2.829340 2.921201 3.630762 2.170022 11 C 4.182964 3.783140 2.986990 3.281658 2.635985 12 H 4.455305 2.953433 3.666142 4.408319 2.560127 13 H 5.091156 4.493936 3.772093 3.896529 3.268717 14 C 3.783133 4.182794 2.636170 2.645444 2.985866 15 H 4.494147 5.090572 3.268692 2.899708 3.770619 16 C 2.828983 3.766394 2.169694 2.422298 2.920377 17 H 2.953360 4.455868 2.559550 2.502111 3.665328 18 C 2.946251 3.487208 2.834186 3.514748 3.190693 19 C 3.483782 2.945199 3.189347 4.056296 2.832852 20 H 3.321896 2.413899 3.399193 4.420691 2.885920 21 H 4.570404 3.966975 4.277782 5.079102 3.886602 22 H 2.419888 3.331169 2.891858 3.661542 3.405959 23 H 3.970032 4.574020 3.887686 4.437533 4.277790 6 7 8 9 10 6 H 0.000000 7 O 3.341821 0.000000 8 O 4.532642 2.233985 0.000000 9 O 2.930775 2.233930 4.437464 0.000000 10 C 2.424353 3.707231 4.835813 3.371131 0.000000 11 C 2.645772 4.538109 5.165670 4.526269 1.394471 12 H 2.505285 4.102967 5.596289 3.108140 1.102184 13 H 2.900225 5.411723 6.112158 5.120277 2.173097 14 C 3.279942 4.538201 4.526061 5.165896 2.394126 15 H 3.893804 5.411785 5.120715 6.111727 3.394976 16 C 3.629486 3.707757 3.370112 4.837096 2.711056 17 H 4.406566 4.103860 3.107587 5.597561 3.801655 18 C 4.057688 3.347797 3.473582 4.341289 2.519623 19 C 3.515320 3.344899 4.336551 3.474314 1.489988 20 H 3.658391 2.753695 4.170399 2.694202 2.154372 21 H 4.438889 4.386519 5.338904 4.299180 2.118671 22 H 4.427240 2.762509 2.696160 4.180576 3.296329 23 H 5.078265 4.391455 4.301738 5.344090 3.257100 11 12 13 14 15 11 C 0.000000 12 H 2.172258 0.000000 13 H 1.099468 2.516263 0.000000 14 C 1.397004 3.396985 2.171335 0.000000 15 H 2.171372 4.310982 2.509627 1.099456 0.000000 16 C 2.394200 3.801545 3.395070 1.394549 2.173138 17 H 3.397260 4.882692 4.311322 2.172532 2.516548 18 C 2.889158 3.507511 3.983596 2.494006 3.470963 19 C 2.494716 2.205944 3.471757 2.889897 3.984417 20 H 3.395403 2.489329 4.313525 3.837575 4.934730 21 H 2.976820 2.592256 3.811152 3.468061 4.495821 22 H 3.839431 4.171482 4.936741 3.396407 4.314199 23 H 3.462863 4.213511 4.489900 2.972758 3.806974 16 17 18 19 20 16 C 0.000000 17 H 1.102275 0.000000 18 C 1.489835 2.205930 0.000000 19 C 2.519650 3.507367 1.522926 0.000000 20 H 3.293535 4.168163 2.180459 1.123961 0.000000 21 H 3.260467 4.216732 2.171099 1.126110 1.800495 22 H 2.155070 2.489128 1.123924 2.180189 2.292019 23 H 2.117928 2.593292 1.126134 2.170818 2.904505 21 22 23 21 H 0.000000 22 H 2.901204 0.000000 23 H 2.262039 1.800597 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 1.424717 1.140320 0.238284 2 6 0 1.426406 -1.139100 0.237762 3 6 0 0.292004 0.704545 1.099635 4 1 0 -0.065526 1.346804 1.908000 5 6 0 0.292485 -0.705505 1.098586 6 1 0 -0.063967 -1.347826 1.907378 7 8 0 2.077121 0.001139 -0.275236 8 8 0 1.885318 2.219730 -0.097036 9 8 0 1.889154 -2.217732 -0.097123 10 6 0 -1.369824 -1.356258 -0.135207 11 6 0 -2.307182 -0.700907 0.662553 12 1 0 -1.210220 -2.442030 -0.033054 13 1 0 -2.916025 -1.258545 1.388626 14 6 0 -2.307991 0.696096 0.664494 15 1 0 -2.917372 1.251079 1.392129 16 6 0 -1.371725 1.354796 -0.131928 17 1 0 -1.213625 2.440658 -0.027436 18 6 0 -0.968440 0.762621 -1.438182 19 6 0 -0.964808 -0.760300 -1.439378 20 1 0 0.047513 -1.142372 -1.743538 21 1 0 -1.689443 -1.131182 -2.217502 22 1 0 0.040644 1.149635 -1.746688 23 1 0 -1.698565 1.130834 -2.212466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202202 0.8803955 0.6750774 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5244050016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001159 -0.000054 -0.001319 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504181314278E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071886 -0.000006671 0.000035346 2 6 -0.000001663 -0.000011548 -0.000119527 3 6 -0.000202396 -0.000182867 0.000364044 4 1 0.000070363 -0.000018411 -0.000099577 5 6 0.000070841 -0.000073401 -0.000243637 6 1 -0.000019779 -0.000072983 -0.000008302 7 8 0.000024842 0.000044981 0.000061322 8 8 -0.000015434 -0.000019501 -0.000022994 9 8 -0.000039523 -0.000018064 0.000002781 10 6 -0.000121921 0.000185021 0.000145895 11 6 0.000022946 0.000058110 0.000482511 12 1 0.000029530 0.000003584 -0.000042626 13 1 -0.000001345 0.000005594 0.000001064 14 6 0.000021123 0.000052084 -0.000420447 15 1 0.000012150 0.000008381 -0.000004759 16 6 -0.000074549 0.000096563 -0.000071999 17 1 0.000033602 -0.000012602 -0.000020005 18 6 0.000018148 -0.000018972 -0.000607020 19 6 0.000201021 -0.000048576 0.000499895 20 1 -0.000051306 -0.000005293 0.000011494 21 1 0.000035704 -0.000000145 0.000045682 22 1 0.000073396 0.000016812 0.000024928 23 1 -0.000013864 0.000017902 -0.000014069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607020 RMS 0.000148166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582928 RMS 0.000081664 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 17 18 19 25 26 28 29 30 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 --- -0.09716 0.00084 0.00424 0.00546 0.00814 Eigenvalues --- 0.01016 0.01079 0.01345 0.01525 0.01760 Eigenvalues --- 0.01967 0.02634 0.02705 0.03118 0.03444 Eigenvalues --- 0.03623 0.03911 0.04263 0.04536 0.04620 Eigenvalues --- 0.04904 0.05821 0.06006 0.06069 0.06376 Eigenvalues --- 0.06563 0.07159 0.07291 0.07605 0.08572 Eigenvalues --- 0.10768 0.11447 0.13197 0.16231 0.16489 Eigenvalues --- 0.17366 0.19193 0.19793 0.21194 0.23286 Eigenvalues --- 0.24733 0.24975 0.29331 0.31045 0.32799 Eigenvalues --- 0.34634 0.35780 0.37880 0.38340 0.40447 Eigenvalues --- 0.41927 0.43344 0.43460 0.43665 0.44130 Eigenvalues --- 0.52395 0.59918 0.63874 0.79497 1.02906 Eigenvalues --- 1.03352 1.05437 1.30026 Eigenvectors required to have negative eigenvalues: A10 A15 R12 R8 R9 1 -0.27157 -0.26904 -0.26047 0.25005 -0.22164 A11 D16 A16 D15 D26 1 -0.21929 -0.20513 -0.20092 -0.19912 0.16359 RFO step: Lambda0=2.108927680D-06 Lambda=-3.33657167D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158264 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81237 0.00002 0.00000 -0.00010 -0.00010 2.81227 R2 2.66382 0.00001 0.00000 -0.00002 -0.00002 2.66380 R3 2.30649 -0.00002 0.00000 0.00002 0.00002 2.30651 R4 2.81233 0.00004 0.00000 0.00004 0.00004 2.81237 R5 2.66360 0.00008 0.00000 0.00013 0.00013 2.66374 R6 2.30650 0.00000 0.00000 0.00001 0.00001 2.30651 R7 2.06472 -0.00002 0.00000 -0.00009 -0.00009 2.06463 R8 2.66461 0.00019 0.00000 0.00008 0.00008 2.66469 R9 4.57748 -0.00010 0.00000 0.00386 0.00386 4.58134 R10 4.72830 -0.00009 0.00000 0.00357 0.00357 4.73187 R11 2.06472 -0.00004 0.00000 0.00004 0.00004 2.06476 R12 4.58136 -0.00008 0.00000 0.00307 0.00307 4.58443 R13 4.73430 -0.00009 0.00000 0.00326 0.00326 4.73756 R14 2.63517 -0.00001 0.00000 -0.00051 -0.00051 2.63466 R15 2.08283 0.00007 0.00000 0.00007 0.00007 2.08289 R16 2.81567 -0.00015 0.00000 -0.00053 -0.00053 2.81514 R17 2.07769 0.00000 0.00000 0.00008 0.00008 2.07777 R18 2.63996 -0.00047 0.00000 0.00027 0.00027 2.64022 R19 2.07767 0.00000 0.00000 0.00008 0.00008 2.07775 R20 2.63532 -0.00006 0.00000 -0.00049 -0.00049 2.63482 R21 2.08300 0.00001 0.00000 -0.00003 -0.00003 2.08297 R22 2.81538 -0.00009 0.00000 -0.00041 -0.00041 2.81497 R23 2.87791 -0.00058 0.00000 0.00025 0.00025 2.87816 R24 2.12391 0.00000 0.00000 0.00006 0.00006 2.12397 R25 2.12808 -0.00001 0.00000 0.00012 0.00012 2.12821 R26 2.12398 0.00000 0.00000 -0.00002 -0.00002 2.12396 R27 2.12804 -0.00004 0.00000 0.00010 0.00010 2.12814 A1 1.90336 -0.00001 0.00000 0.00007 0.00007 1.90343 A2 2.35348 0.00001 0.00000 0.00002 0.00003 2.35350 A3 2.02635 0.00000 0.00000 -0.00010 -0.00010 2.02625 A4 1.90348 -0.00002 0.00000 -0.00021 -0.00021 1.90327 A5 2.35329 0.00002 0.00000 0.00017 0.00017 2.35347 A6 2.02641 0.00000 0.00000 0.00005 0.00005 2.02645 A7 2.10034 0.00009 0.00000 0.00083 0.00082 2.10116 A8 1.86724 0.00000 0.00000 -0.00011 -0.00011 1.86713 A9 2.19998 -0.00011 0.00000 -0.00102 -0.00102 2.19897 A10 1.10999 -0.00018 0.00000 0.00003 0.00002 1.11001 A11 1.40487 -0.00015 0.00000 0.00002 0.00002 1.40489 A12 1.86716 -0.00002 0.00000 0.00019 0.00019 1.86735 A13 2.10072 0.00004 0.00000 0.00049 0.00049 2.10121 A14 2.19842 -0.00001 0.00000 0.00048 0.00048 2.19890 A15 1.10861 -0.00020 0.00000 0.00036 0.00036 1.10898 A16 1.40269 -0.00017 0.00000 -0.00030 -0.00030 1.40239 A17 1.88336 0.00005 0.00000 0.00012 0.00012 1.88348 A18 1.44893 -0.00001 0.00000 -0.00195 -0.00195 1.44698 A19 2.20142 0.00004 0.00000 0.00031 0.00031 2.20173 A20 2.10282 -0.00002 0.00000 0.00048 0.00048 2.10330 A21 2.08919 -0.00002 0.00000 0.00026 0.00026 2.08945 A22 2.02170 0.00003 0.00000 -0.00006 -0.00006 2.02165 A23 2.10793 -0.00001 0.00000 -0.00011 -0.00011 2.10782 A24 2.06139 0.00001 0.00000 0.00023 0.00023 2.06162 A25 2.10128 0.00001 0.00000 -0.00030 -0.00030 2.10098 A26 2.10136 0.00001 0.00000 -0.00033 -0.00033 2.10103 A27 2.06140 -0.00002 0.00000 0.00034 0.00034 2.06174 A28 2.10790 0.00001 0.00000 -0.00020 -0.00020 2.10770 A29 1.45003 -0.00001 0.00000 -0.00093 -0.00093 1.44910 A30 2.20321 0.00000 0.00000 -0.00187 -0.00187 2.20134 A31 2.10303 -0.00004 0.00000 -0.00040 -0.00040 2.10263 A32 2.08830 0.00001 0.00000 0.00109 0.00109 2.08940 A33 2.02178 0.00003 0.00000 0.00032 0.00032 2.02210 A34 1.98101 0.00002 0.00000 -0.00008 -0.00008 1.98093 A35 1.92499 -0.00004 0.00000 -0.00043 -0.00043 1.92456 A36 1.87274 0.00000 0.00000 0.00008 0.00008 1.87282 A37 1.91982 0.00004 0.00000 0.00062 0.00062 1.92045 A38 1.90496 -0.00004 0.00000 -0.00008 -0.00008 1.90487 A39 1.85540 0.00001 0.00000 -0.00013 -0.00013 1.85527 A40 1.98083 0.00005 0.00000 0.00057 0.00057 1.98140 A41 1.92381 0.00000 0.00000 0.00031 0.00031 1.92412 A42 1.87357 0.00001 0.00000 -0.00013 -0.00013 1.87343 A43 1.92015 0.00000 0.00000 0.00009 0.00009 1.92024 A44 1.90536 -0.00006 0.00000 -0.00090 -0.00090 1.90446 A45 1.85524 0.00001 0.00000 0.00000 0.00000 1.85524 D1 2.68201 -0.00007 0.00000 -0.00206 -0.00206 2.67995 D2 0.01000 -0.00001 0.00000 -0.00115 -0.00115 0.00884 D3 -0.45625 -0.00005 0.00000 -0.00274 -0.00274 -0.45899 D4 -3.12826 0.00001 0.00000 -0.00184 -0.00184 -3.13009 D5 -0.01736 0.00001 0.00000 0.00264 0.00264 -0.01472 D6 3.12160 0.00000 0.00000 0.00318 0.00318 3.12478 D7 -0.01177 0.00001 0.00000 0.00237 0.00237 -0.00939 D8 -2.68093 -0.00001 0.00000 0.00007 0.00007 -2.68086 D9 3.12608 0.00003 0.00000 0.00417 0.00417 3.13026 D10 0.45692 0.00002 0.00000 0.00187 0.00187 0.45879 D11 0.01801 -0.00001 0.00000 -0.00309 -0.00309 0.01492 D12 -3.12062 -0.00003 0.00000 -0.00452 -0.00452 -3.12514 D13 1.76168 -0.00004 0.00000 0.00019 0.00019 1.76187 D14 1.40195 -0.00006 0.00000 0.00070 0.00070 1.40265 D15 -1.94475 -0.00007 0.00000 -0.00050 -0.00050 -1.94525 D16 -2.30448 -0.00009 0.00000 0.00001 0.00002 -2.30446 D17 0.00104 0.00000 0.00000 -0.00072 -0.00072 0.00033 D18 2.63618 0.00003 0.00000 0.00175 0.00175 2.63793 D19 -2.63643 0.00000 0.00000 -0.00041 -0.00041 -2.63684 D20 -0.00129 0.00003 0.00000 0.00206 0.00206 0.00076 D21 1.92811 0.00003 0.00000 -0.00061 -0.00061 1.92750 D22 -0.19999 0.00003 0.00000 -0.00069 -0.00069 -0.20068 D23 -1.76289 0.00006 0.00000 0.00200 0.00200 -1.76089 D24 -1.40299 0.00009 0.00000 0.00218 0.00218 -1.40081 D25 1.94639 0.00004 0.00000 -0.00069 -0.00069 1.94570 D26 2.30629 0.00007 0.00000 -0.00051 -0.00051 2.30578 D27 -1.92998 -0.00001 0.00000 -0.00044 -0.00044 -1.93042 D28 0.19784 -0.00002 0.00000 -0.00155 -0.00155 0.19629 D29 -1.34112 0.00004 0.00000 0.00235 0.00235 -1.33877 D30 1.63130 0.00009 0.00000 0.00115 0.00115 1.63245 D31 -0.02359 0.00001 0.00000 0.00125 0.00125 -0.02233 D32 2.94883 0.00006 0.00000 0.00006 0.00005 2.94889 D33 2.71009 0.00001 0.00000 0.00314 0.00314 2.71322 D34 -0.60068 0.00005 0.00000 0.00194 0.00194 -0.59874 D35 -1.24381 -0.00004 0.00000 0.00211 0.00211 -1.24170 D36 0.91886 0.00000 0.00000 0.00288 0.00288 0.92174 D37 2.93238 0.00001 0.00000 0.00298 0.00298 2.93536 D38 0.57263 -0.00004 0.00000 -0.00027 -0.00027 0.57236 D39 2.73530 -0.00001 0.00000 0.00050 0.00050 2.73580 D40 -1.53436 0.00001 0.00000 0.00059 0.00059 -1.53377 D41 -2.95858 -0.00006 0.00000 0.00164 0.00164 -2.95693 D42 -0.79591 -0.00003 0.00000 0.00242 0.00242 -0.79349 D43 1.21761 -0.00001 0.00000 0.00251 0.00251 1.22013 D44 -2.97299 -0.00003 0.00000 0.00093 0.00093 -2.97207 D45 0.00048 0.00001 0.00000 -0.00034 -0.00034 0.00014 D46 0.00010 0.00001 0.00000 -0.00025 -0.00025 -0.00015 D47 2.97357 0.00005 0.00000 -0.00151 -0.00151 2.97206 D48 -1.63287 -0.00005 0.00000 -0.00002 -0.00002 -1.63289 D49 -2.94952 -0.00005 0.00000 0.00041 0.00041 -2.94912 D50 0.60166 -0.00006 0.00000 -0.00250 -0.00250 0.59916 D51 1.33994 -0.00001 0.00000 -0.00130 -0.00130 1.33864 D52 0.02329 -0.00002 0.00000 -0.00087 -0.00088 0.02241 D53 -2.70871 -0.00002 0.00000 -0.00378 -0.00378 -2.71249 D54 1.24084 0.00003 0.00000 0.00217 0.00217 1.24301 D55 -0.92244 -0.00001 0.00000 0.00174 0.00174 -0.92070 D56 -2.93631 -0.00001 0.00000 0.00207 0.00207 -2.93424 D57 -0.57779 0.00004 0.00000 0.00399 0.00399 -0.57380 D58 -2.74106 0.00000 0.00000 0.00356 0.00356 -2.73750 D59 1.52825 0.00001 0.00000 0.00389 0.00389 1.53214 D60 2.95497 0.00005 0.00000 0.00139 0.00139 2.95636 D61 0.79170 0.00002 0.00000 0.00096 0.00096 0.79266 D62 -1.22218 0.00002 0.00000 0.00129 0.00129 -1.22089 D63 0.00344 -0.00001 0.00000 -0.00250 -0.00250 0.00094 D64 -2.16121 -0.00004 0.00000 -0.00339 -0.00339 -2.16460 D65 2.09242 -0.00002 0.00000 -0.00293 -0.00293 2.08949 D66 2.16952 -0.00002 0.00000 -0.00264 -0.00264 2.16688 D67 0.00487 -0.00005 0.00000 -0.00353 -0.00353 0.00134 D68 -2.02469 -0.00003 0.00000 -0.00307 -0.00307 -2.02775 D69 -2.08433 0.00000 0.00000 -0.00249 -0.00249 -2.08682 D70 2.03421 -0.00003 0.00000 -0.00339 -0.00339 2.03082 D71 0.00465 -0.00001 0.00000 -0.00292 -0.00292 0.00173 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.005859 0.001800 NO RMS Displacement 0.001583 0.001200 NO Predicted change in Energy=-6.140218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213845 1.325021 1.138290 2 6 0 0.218507 1.323679 -1.141272 3 6 0 1.065503 0.183705 0.706102 4 1 0 1.869420 -0.180842 1.349915 5 6 0 1.068140 0.182726 -0.703989 6 1 0 1.874270 -0.183366 -1.344267 7 8 0 -0.289199 1.981979 -0.002934 8 8 0 -0.121252 1.789087 2.216297 9 8 0 -0.112350 1.786048 -2.221316 10 6 0 -0.183390 -1.468385 -1.355543 11 6 0 0.605129 -2.411719 -0.698159 12 1 0 -0.078242 -1.310052 -2.441251 13 1 0 1.327962 -3.026155 -1.253947 14 6 0 0.604600 -2.411825 0.698987 15 1 0 1.326893 -3.026434 1.255267 16 6 0 -0.184549 -1.468705 1.356106 17 1 0 -0.079788 -1.311284 2.442024 18 6 0 -1.484907 -1.050943 0.761541 19 6 0 -1.483931 -1.050110 -0.761515 20 1 0 -1.778838 -0.035960 -1.145963 21 1 0 -2.268343 -1.768612 -1.131234 22 1 0 -1.781641 -0.037685 1.146939 23 1 0 -2.268460 -1.771128 1.129922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279568 0.000000 3 C 1.488190 2.330180 0.000000 4 H 2.247963 3.345910 1.092553 0.000000 5 C 2.329947 1.488243 1.410094 2.234447 0.000000 6 H 3.345942 2.248097 2.234470 2.694188 1.092622 7 O 1.409624 1.409589 2.360454 3.341801 2.360331 8 O 1.220552 3.406657 2.503264 2.931555 3.538803 9 O 3.406744 1.220552 3.539014 4.533185 2.503294 10 C 3.765650 2.828968 2.922245 3.631983 2.171870 11 C 4.181969 3.781405 2.986656 3.281745 2.635442 12 H 4.454440 2.952041 3.666783 4.409246 2.561378 13 H 5.088889 4.490506 3.770130 3.894751 3.266019 14 C 3.782815 4.182059 2.636144 2.645896 2.985784 15 H 4.493074 5.088753 3.267246 2.898394 3.768865 16 C 2.830382 3.767859 2.171542 2.424339 2.922405 17 H 2.955680 4.457805 2.561270 2.503999 3.667043 18 C 2.944979 3.487284 2.834082 3.514935 3.191828 19 C 3.483239 2.945740 3.189956 4.056937 2.834830 20 H 3.322780 2.416201 3.401275 4.422690 2.889368 21 H 4.569744 3.968223 4.278069 5.079193 3.888751 22 H 2.416404 3.330137 2.889564 3.659500 3.405256 23 H 3.968380 4.573965 3.887969 4.438407 4.279448 6 7 8 9 10 6 H 0.000000 7 O 3.341929 0.000000 8 O 4.533243 2.233920 0.000000 9 O 2.931632 2.234029 4.437623 0.000000 10 C 2.425978 3.707528 4.834566 3.368374 0.000000 11 C 2.644566 4.537372 5.164150 4.522834 1.394201 12 H 2.507010 4.102117 5.594575 3.104089 1.102220 13 H 2.896215 5.409405 6.109777 5.115427 2.172822 14 C 3.279173 4.538401 4.525125 5.163751 2.394180 15 H 3.891045 5.411010 5.119565 6.108849 3.394819 16 C 3.630819 3.710143 3.370036 4.837001 2.711649 17 H 4.407554 4.106977 3.108854 5.598327 3.802226 18 C 4.058470 3.348545 3.470107 4.339339 2.519970 19 C 3.516868 3.346102 4.334201 3.472181 1.489708 20 H 3.661454 2.756378 4.169314 2.693191 2.154349 21 H 4.440679 4.388281 5.336027 4.297929 2.118367 22 H 4.426399 2.761998 2.690263 4.178238 3.296016 23 H 5.079843 4.391656 4.297190 5.341639 3.258328 11 12 13 14 15 11 C 0.000000 12 H 2.172335 0.000000 13 H 1.099509 2.516368 0.000000 14 C 1.397146 3.397245 2.171315 0.000000 15 H 2.171333 4.310988 2.509214 1.099500 0.000000 16 C 2.394342 3.802157 3.394955 1.394288 2.172820 17 H 3.397177 4.883275 4.310771 2.172039 2.515727 18 C 2.889755 3.507666 3.984455 2.494384 3.471678 19 C 2.494427 2.205684 3.471885 2.889515 3.984219 20 H 3.395299 2.488595 4.313367 3.837883 4.935018 21 H 2.976237 2.592868 3.811808 3.466588 4.494800 22 H 3.838891 4.170802 4.936075 3.395783 4.313622 23 H 3.465509 4.214608 4.493571 2.975008 3.810259 16 17 18 19 20 16 C 0.000000 17 H 1.102258 0.000000 18 C 1.489618 2.205937 0.000000 19 C 2.519511 3.507491 1.523057 0.000000 20 H 3.294672 4.169757 2.180632 1.123952 0.000000 21 H 3.258681 4.215103 2.170580 1.126161 1.800532 22 H 2.154592 2.489097 1.123954 2.180787 2.292904 23 H 2.117853 2.592943 1.126200 2.170919 2.903479 21 22 23 21 H 0.000000 22 H 2.902250 0.000000 23 H 2.261157 1.800584 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 1.424467 1.140280 0.238838 2 6 0 1.426322 -1.139287 0.238294 3 6 0 0.292079 0.704552 1.100552 4 1 0 -0.065527 1.346022 1.909444 5 6 0 0.293076 -0.705542 1.099970 6 1 0 -0.064279 -1.348165 1.908150 7 8 0 2.078083 0.001128 -0.273176 8 8 0 1.883764 2.219697 -0.098284 9 8 0 1.886946 -2.217924 -0.099511 10 6 0 -1.369217 -1.356564 -0.136949 11 6 0 -2.305751 -0.702302 0.662200 12 1 0 -1.208368 -2.442285 -0.035830 13 1 0 -2.912365 -1.260597 1.389693 14 6 0 -2.307794 0.694840 0.664870 15 1 0 -2.916123 1.248611 1.394372 16 6 0 -1.373297 1.355077 -0.131898 17 1 0 -1.216367 2.440974 -0.026185 18 6 0 -0.967370 0.764060 -1.437610 19 6 0 -0.964422 -0.758992 -1.440129 20 1 0 0.047345 -1.141342 -1.745753 21 1 0 -1.690001 -1.127933 -2.218369 22 1 0 0.042422 1.151555 -1.743291 23 1 0 -1.695644 1.133211 -2.213285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198232 0.8807048 0.6753069 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5297497429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 0.000008 -0.000048 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504189416783E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067824 -0.000008571 0.000081096 2 6 -0.000070245 -0.000107368 -0.000038414 3 6 0.000172578 0.000209228 -0.000395238 4 1 -0.000050024 -0.000105647 0.000007570 5 6 0.000168393 0.000228798 0.000321241 6 1 -0.000114172 -0.000107706 0.000016099 7 8 -0.000024625 -0.000006960 -0.000002794 8 8 0.000031703 0.000009840 -0.000025799 9 8 0.000046379 0.000023513 0.000044662 10 6 -0.000074449 -0.000249597 0.000095036 11 6 -0.000032735 0.000203306 0.000075674 12 1 0.000052578 -0.000003979 -0.000009577 13 1 -0.000031935 -0.000017022 0.000010567 14 6 -0.000079196 0.000228885 -0.000041542 15 1 -0.000020419 -0.000013406 -0.000014729 16 6 0.000033456 -0.000318399 -0.000053199 17 1 0.000013847 0.000029026 -0.000013168 18 6 0.000022793 -0.000055500 -0.000657242 19 6 -0.000019652 0.000001566 0.000658915 20 1 -0.000013423 0.000011250 0.000025291 21 1 0.000041754 0.000012631 -0.000014898 22 1 0.000007736 -0.000004550 -0.000035491 23 1 0.000007481 0.000040661 -0.000034058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658915 RMS 0.000155248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650558 RMS 0.000075253 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 17 18 19 25 26 28 29 30 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 --- -0.10385 0.00018 0.00431 0.00715 0.00966 Eigenvalues --- 0.01018 0.01248 0.01351 0.01522 0.01878 Eigenvalues --- 0.01957 0.02625 0.02723 0.03166 0.03424 Eigenvalues --- 0.03625 0.03912 0.04282 0.04567 0.04648 Eigenvalues --- 0.04928 0.05871 0.06002 0.06138 0.06373 Eigenvalues --- 0.06562 0.07188 0.07293 0.07659 0.08617 Eigenvalues --- 0.10766 0.11477 0.13244 0.16244 0.16494 Eigenvalues --- 0.17394 0.19207 0.19796 0.21205 0.23290 Eigenvalues --- 0.24735 0.24978 0.29343 0.31045 0.32803 Eigenvalues --- 0.34662 0.35785 0.37898 0.38345 0.40503 Eigenvalues --- 0.41924 0.43348 0.43463 0.43667 0.44150 Eigenvalues --- 0.52397 0.59952 0.63865 0.79498 1.02904 Eigenvalues --- 1.03356 1.05440 1.29633 Eigenvectors required to have negative eigenvalues: R12 A15 A10 R9 R8 1 0.27706 0.26346 0.25450 0.25359 -0.24791 A11 R13 A16 D16 D15 1 0.20413 0.19415 0.19391 0.18978 0.17937 RFO step: Lambda0=8.239297042D-07 Lambda=-7.13436914D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02596941 RMS(Int)= 0.00027017 Iteration 2 RMS(Cart)= 0.00038155 RMS(Int)= 0.00007059 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81227 0.00003 0.00000 0.00126 0.00126 2.81353 R2 2.66380 -0.00002 0.00000 -0.00031 -0.00031 2.66350 R3 2.30651 -0.00003 0.00000 -0.00019 -0.00019 2.30632 R4 2.81237 -0.00003 0.00000 -0.00049 -0.00049 2.81188 R5 2.66374 -0.00001 0.00000 0.00090 0.00090 2.66464 R6 2.30651 -0.00004 0.00000 -0.00034 -0.00034 2.30617 R7 2.06463 -0.00003 0.00000 0.00158 0.00160 2.06623 R8 2.66469 -0.00032 0.00000 0.00366 0.00370 2.66839 R9 4.58134 0.00007 0.00000 0.02545 0.02537 4.60671 R10 4.73187 0.00002 0.00000 0.05333 0.05338 4.78525 R11 2.06476 -0.00006 0.00000 0.00057 0.00058 2.06534 R12 4.58443 0.00005 0.00000 -0.00826 -0.00832 4.57611 R13 4.73756 0.00000 0.00000 -0.03549 -0.03545 4.70211 R14 2.63466 -0.00021 0.00000 -0.00304 -0.00304 2.63162 R15 2.08289 0.00001 0.00000 -0.00122 -0.00117 2.08172 R16 2.81514 -0.00003 0.00000 -0.00002 -0.00001 2.81513 R17 2.07777 -0.00002 0.00000 0.00010 0.00010 2.07787 R18 2.64022 -0.00019 0.00000 -0.00057 -0.00058 2.63964 R19 2.07775 -0.00001 0.00000 0.00021 0.00021 2.07796 R20 2.63482 -0.00027 0.00000 -0.00175 -0.00176 2.63307 R21 2.08297 -0.00001 0.00000 -0.00004 0.00001 2.08298 R22 2.81497 0.00003 0.00000 -0.00231 -0.00233 2.81264 R23 2.87816 -0.00065 0.00000 -0.00005 -0.00007 2.87809 R24 2.12397 -0.00002 0.00000 0.00031 0.00031 2.12428 R25 2.12821 -0.00004 0.00000 -0.00075 -0.00075 2.12746 R26 2.12396 0.00001 0.00000 -0.00011 -0.00011 2.12385 R27 2.12814 -0.00003 0.00000 -0.00018 -0.00018 2.12795 A1 1.90343 -0.00003 0.00000 0.00029 0.00028 1.90371 A2 2.35350 0.00002 0.00000 -0.00058 -0.00059 2.35291 A3 2.02625 0.00001 0.00000 0.00031 0.00030 2.02655 A4 1.90327 0.00000 0.00000 -0.00020 -0.00021 1.90305 A5 2.35347 0.00001 0.00000 0.00100 0.00100 2.35447 A6 2.02645 -0.00002 0.00000 -0.00080 -0.00080 2.02566 A7 2.10116 -0.00005 0.00000 0.00159 0.00152 2.10268 A8 1.86713 0.00005 0.00000 -0.00121 -0.00124 1.86589 A9 2.19897 0.00003 0.00000 -0.00351 -0.00340 2.19556 A10 1.11001 0.00006 0.00000 -0.01438 -0.01460 1.09541 A11 1.40489 0.00003 0.00000 -0.02446 -0.02458 1.38031 A12 1.86735 0.00003 0.00000 0.00041 0.00037 1.86772 A13 2.10121 0.00000 0.00000 0.00152 0.00148 2.10269 A14 2.19890 0.00000 0.00000 0.00211 0.00220 2.20110 A15 1.10898 0.00008 0.00000 0.01325 0.01301 1.12198 A16 1.40239 0.00007 0.00000 0.02041 0.02024 1.42263 A17 1.88348 -0.00005 0.00000 0.00079 0.00078 1.88426 A18 1.44698 -0.00003 0.00000 0.01113 0.01108 1.45806 A19 2.20173 0.00001 0.00000 -0.00353 -0.00365 2.19808 A20 2.10330 -0.00002 0.00000 0.00387 0.00385 2.10715 A21 2.08945 0.00001 0.00000 -0.00006 -0.00002 2.08943 A22 2.02165 0.00003 0.00000 -0.00097 -0.00100 2.02065 A23 2.10782 0.00001 0.00000 0.00026 0.00030 2.10812 A24 2.06162 -0.00001 0.00000 -0.00002 -0.00010 2.06151 A25 2.10098 0.00000 0.00000 0.00032 0.00034 2.10132 A26 2.10103 0.00000 0.00000 0.00091 0.00095 2.10197 A27 2.06174 -0.00002 0.00000 0.00171 0.00162 2.06336 A28 2.10770 0.00002 0.00000 -0.00215 -0.00211 2.10559 A29 1.44910 -0.00001 0.00000 -0.01825 -0.01829 1.43081 A30 2.20134 0.00002 0.00000 0.00392 0.00379 2.20513 A31 2.10263 0.00002 0.00000 0.00030 0.00031 2.10294 A32 2.08940 -0.00002 0.00000 0.00194 0.00195 2.09135 A33 2.02210 0.00001 0.00000 -0.00214 -0.00214 2.01995 A34 1.98093 0.00006 0.00000 0.00390 0.00371 1.98464 A35 1.92456 0.00000 0.00000 0.00395 0.00403 1.92859 A36 1.87282 0.00000 0.00000 0.00354 0.00358 1.87640 A37 1.92045 -0.00005 0.00000 -0.00676 -0.00675 1.91369 A38 1.90487 -0.00002 0.00000 -0.00137 -0.00129 1.90358 A39 1.85527 0.00001 0.00000 -0.00353 -0.00358 1.85169 A40 1.98140 0.00000 0.00000 -0.00308 -0.00324 1.97816 A41 1.92412 0.00002 0.00000 -0.00223 -0.00218 1.92194 A42 1.87343 -0.00002 0.00000 -0.00412 -0.00407 1.86937 A43 1.92024 -0.00002 0.00000 0.00284 0.00285 1.92309 A44 1.90446 0.00002 0.00000 0.00220 0.00226 1.90672 A45 1.85524 0.00000 0.00000 0.00482 0.00478 1.86002 D1 2.67995 0.00007 0.00000 0.00090 0.00097 2.68091 D2 0.00884 0.00000 0.00000 0.00789 0.00787 0.01671 D3 -0.45899 0.00007 0.00000 -0.00645 -0.00640 -0.46539 D4 -3.13009 0.00000 0.00000 0.00054 0.00050 -3.12959 D5 -0.01472 0.00001 0.00000 0.00019 0.00021 -0.01451 D6 3.12478 0.00001 0.00000 0.00599 0.00602 3.13080 D7 -0.00939 0.00001 0.00000 0.01286 0.01287 0.00348 D8 -2.68086 -0.00004 0.00000 0.00473 0.00464 -2.67622 D9 3.13026 -0.00001 0.00000 0.01023 0.01026 3.14052 D10 0.45879 -0.00007 0.00000 0.00210 0.00203 0.46083 D11 0.01492 -0.00001 0.00000 -0.00787 -0.00789 0.00703 D12 -3.12514 0.00001 0.00000 -0.00580 -0.00584 -3.13098 D13 1.76187 0.00001 0.00000 -0.00402 -0.00398 1.75789 D14 1.40265 -0.00001 0.00000 -0.00947 -0.00933 1.39332 D15 -1.94525 0.00009 0.00000 -0.01136 -0.01126 -1.95650 D16 -2.30446 0.00007 0.00000 -0.01681 -0.01660 -2.32107 D17 0.00033 -0.00001 0.00000 -0.01227 -0.01226 -0.01194 D18 2.63793 0.00005 0.00000 -0.00379 -0.00373 2.63420 D19 -2.63684 -0.00005 0.00000 -0.00660 -0.00665 -2.64349 D20 0.00076 0.00000 0.00000 0.00188 0.00189 0.00265 D21 1.92750 0.00004 0.00000 0.02413 0.02405 1.95155 D22 -0.20068 0.00007 0.00000 0.03475 0.03470 -0.16598 D23 -1.76089 0.00000 0.00000 -0.00259 -0.00262 -1.76350 D24 -1.40081 0.00000 0.00000 -0.00787 -0.00797 -1.40878 D25 1.94570 -0.00007 0.00000 -0.01184 -0.01195 1.93375 D26 2.30578 -0.00007 0.00000 -0.01713 -0.01731 2.28847 D27 -1.93042 -0.00003 0.00000 0.02492 0.02504 -1.90538 D28 0.19629 -0.00004 0.00000 0.03248 0.03255 0.22884 D29 -1.33877 0.00000 0.00000 0.00170 0.00161 -1.33716 D30 1.63245 0.00002 0.00000 0.00539 0.00523 1.63769 D31 -0.02233 -0.00004 0.00000 -0.00886 -0.00888 -0.03122 D32 2.94889 -0.00002 0.00000 -0.00517 -0.00526 2.94363 D33 2.71322 0.00000 0.00000 -0.00107 -0.00104 2.71219 D34 -0.59874 0.00002 0.00000 0.00262 0.00258 -0.59615 D35 -1.24170 0.00001 0.00000 0.00423 0.00437 -1.23732 D36 0.92174 0.00000 0.00000 0.00398 0.00406 0.92579 D37 2.93536 0.00000 0.00000 0.00624 0.00634 2.94169 D38 0.57236 -0.00001 0.00000 0.01770 0.01771 0.59007 D39 2.73580 -0.00003 0.00000 0.01744 0.01739 2.75318 D40 -1.53377 -0.00003 0.00000 0.01970 0.01967 -1.51410 D41 -2.95693 0.00001 0.00000 0.02622 0.02626 -2.93067 D42 -0.79349 0.00000 0.00000 0.02596 0.02594 -0.76755 D43 1.22013 0.00000 0.00000 0.02823 0.02822 1.24835 D44 -2.97207 -0.00003 0.00000 -0.01231 -0.01225 -2.98432 D45 0.00014 -0.00001 0.00000 -0.00945 -0.00945 -0.00931 D46 -0.00015 -0.00001 0.00000 -0.00864 -0.00865 -0.00880 D47 2.97206 0.00002 0.00000 -0.00578 -0.00585 2.96621 D48 -1.63289 -0.00004 0.00000 0.00081 0.00094 -1.63195 D49 -2.94912 0.00000 0.00000 -0.00565 -0.00557 -2.95469 D50 0.59916 -0.00003 0.00000 -0.00543 -0.00540 0.59376 D51 1.33864 -0.00002 0.00000 0.00400 0.00406 1.34270 D52 0.02241 0.00003 0.00000 -0.00246 -0.00245 0.01996 D53 -2.71249 -0.00001 0.00000 -0.00225 -0.00228 -2.71477 D54 1.24301 -0.00002 0.00000 0.00380 0.00365 1.24666 D55 -0.92070 0.00000 0.00000 0.00676 0.00668 -0.91402 D56 -2.93424 -0.00001 0.00000 0.00693 0.00683 -2.92741 D57 -0.57380 0.00000 0.00000 0.02566 0.02565 -0.54815 D58 -2.73750 0.00002 0.00000 0.02863 0.02868 -2.70882 D59 1.53214 0.00001 0.00000 0.02880 0.02883 1.56097 D60 2.95636 -0.00003 0.00000 0.02537 0.02531 2.98168 D61 0.79266 -0.00001 0.00000 0.02834 0.02835 0.82100 D62 -1.22089 -0.00002 0.00000 0.02850 0.02849 -1.19239 D63 0.00094 0.00000 0.00000 -0.02906 -0.02906 -0.02812 D64 -2.16460 0.00000 0.00000 -0.02605 -0.02601 -2.19061 D65 2.08949 -0.00001 0.00000 -0.03474 -0.03473 2.05476 D66 2.16688 0.00001 0.00000 -0.02622 -0.02627 2.14061 D67 0.00134 0.00000 0.00000 -0.02321 -0.02322 -0.02188 D68 -2.02775 0.00000 0.00000 -0.03190 -0.03194 -2.05969 D69 -2.08682 -0.00002 0.00000 -0.03510 -0.03511 -2.12193 D70 2.03082 -0.00003 0.00000 -0.03210 -0.03206 1.99876 D71 0.00173 -0.00003 0.00000 -0.04078 -0.04078 -0.03905 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.090860 0.001800 NO RMS Displacement 0.026025 0.001200 NO Predicted change in Energy=-3.235379D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238127 1.316998 1.160488 2 6 0 0.196727 1.330308 -1.119566 3 6 0 1.078208 0.175525 0.704418 4 1 0 1.894095 -0.197130 1.329706 5 6 0 1.060401 0.190873 -0.707437 6 1 0 1.855549 -0.168336 -1.365621 7 8 0 -0.285676 1.982446 0.033814 8 8 0 -0.078948 1.771032 2.248062 9 8 0 -0.160431 1.797818 -2.188763 10 6 0 -0.178339 -1.482604 -1.360738 11 6 0 0.611479 -2.413749 -0.691061 12 1 0 -0.065200 -1.324590 -2.445060 13 1 0 1.341610 -3.028643 -1.236818 14 6 0 0.599299 -2.404033 0.705690 15 1 0 1.314074 -3.017334 1.273229 16 6 0 -0.192894 -1.456782 1.351132 17 1 0 -0.099798 -1.296655 2.437722 18 6 0 -1.484454 -1.034309 0.743942 19 6 0 -1.485596 -1.068460 -0.778694 20 1 0 -1.791733 -0.067845 -1.188804 21 1 0 -2.255604 -1.809902 -1.132772 22 1 0 -1.768879 -0.006409 1.099142 23 1 0 -2.282635 -1.729181 1.127988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.280469 0.000000 3 C 1.488858 2.331834 0.000000 4 H 2.250211 3.348591 1.093402 0.000000 5 C 2.330973 1.487983 1.412050 2.235071 0.000000 6 H 3.347163 2.249037 2.237758 2.695756 1.092931 7 O 1.409462 1.410064 2.361112 3.343843 2.360319 8 O 1.220451 3.407514 2.503495 2.934270 3.539772 9 O 3.406981 1.220373 3.540701 4.536576 2.503404 10 C 3.790488 2.848037 2.931411 3.631241 2.182156 11 C 4.181639 3.791253 2.978177 3.262208 2.643077 12 H 4.479953 2.978930 3.671095 4.399871 2.565724 13 H 5.084226 4.508321 3.755592 3.861314 3.274845 14 C 3.766080 4.175993 2.623638 2.633688 2.990498 15 H 4.467304 5.086838 3.251696 2.879785 3.778886 16 C 2.813536 3.744866 2.167572 2.437767 2.919456 17 H 2.928601 4.432060 2.561124 2.532245 3.667537 18 C 2.944391 3.448252 2.834166 3.529671 3.175509 19 C 3.524495 2.949660 3.212509 4.077607 2.841320 20 H 3.399603 2.431790 3.446750 4.465976 2.904018 21 H 4.610341 3.984347 4.293192 5.087714 3.896139 22 H 2.404837 3.251628 2.880071 3.675175 3.362658 23 H 3.954050 4.534227 3.886205 4.453420 4.269811 6 7 8 9 10 6 H 0.000000 7 O 3.342024 0.000000 8 O 4.534548 2.233904 0.000000 9 O 2.933854 2.233747 4.437654 0.000000 10 C 2.421575 3.736692 4.859986 3.383359 0.000000 11 C 2.654171 4.544981 5.160186 4.536106 1.392591 12 H 2.488251 4.138830 5.622140 3.134356 1.101601 13 H 2.908965 5.419739 6.099119 5.143642 2.171598 14 C 3.296488 4.525018 4.502232 5.158546 2.392462 15 H 3.920907 5.393806 5.081265 6.111075 3.394182 16 C 3.638263 3.684050 3.352052 4.808777 2.712032 17 H 4.422884 4.070113 3.073614 5.566310 3.803820 18 C 4.044228 3.322974 3.479620 4.286576 2.517257 19 C 3.509695 3.377574 4.382080 3.458310 1.489702 20 H 3.652948 2.822534 4.257599 2.672408 2.152706 21 H 4.432893 4.429835 5.384325 4.303547 2.115212 22 H 4.386086 2.700066 2.708353 4.080767 3.280241 23 H 5.077292 4.354450 4.285125 5.286238 3.268428 11 12 13 14 15 11 C 0.000000 12 H 2.172712 0.000000 13 H 1.099562 2.518484 0.000000 14 C 1.396838 3.396172 2.171290 0.000000 15 H 2.171725 4.312013 2.510224 1.099610 0.000000 16 C 2.394442 3.800639 3.394545 1.393359 2.170793 17 H 3.397514 4.882985 4.310416 2.171396 2.513128 18 C 2.890505 3.502610 3.985902 2.493919 3.470488 19 C 2.493031 2.204519 3.470633 2.886855 3.980785 20 H 3.395061 2.477600 4.311203 3.842383 4.940357 21 H 2.963090 2.599134 3.799487 3.447231 4.470943 22 H 3.829650 4.147469 4.926028 3.392885 4.312838 23 H 3.486183 4.224617 4.518414 2.989867 3.823186 16 17 18 19 20 16 C 0.000000 17 H 1.102264 0.000000 18 C 1.488385 2.203404 0.000000 19 C 2.521513 3.509679 1.523019 0.000000 20 H 3.307069 4.186205 2.182654 1.123895 0.000000 21 H 3.247960 4.202303 2.172159 1.126064 1.803629 22 H 2.156573 2.498472 1.124119 2.175884 2.288885 23 H 2.119201 2.582104 1.125803 2.169622 2.892844 21 22 23 21 H 0.000000 22 H 2.910487 0.000000 23 H 2.262362 1.797978 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 1.443985 1.127241 0.233299 2 6 0 1.406464 -1.152888 0.245096 3 6 0 0.301487 0.716362 1.095026 4 1 0 -0.048771 1.368546 1.899702 5 6 0 0.285439 -0.695517 1.110087 6 1 0 -0.079961 -1.326921 1.923911 7 8 0 2.078896 -0.025845 -0.270550 8 8 0 1.918633 2.196766 -0.113582 9 8 0 1.846496 -2.240247 -0.091554 10 6 0 -1.414831 -1.339784 -0.096480 11 6 0 -2.322702 -0.631362 0.686603 12 1 0 -1.279658 -2.424454 0.040420 13 1 0 -2.941901 -1.146191 1.435322 14 6 0 -2.282242 0.764167 0.641670 15 1 0 -2.875400 1.361666 1.348989 16 6 0 -1.329226 1.369768 -0.174699 17 1 0 -1.144163 2.454375 -0.108619 18 6 0 -0.933700 0.723544 -1.455808 19 6 0 -1.001509 -0.797567 -1.421010 20 1 0 -0.013433 -1.236907 -1.727322 21 1 0 -1.758545 -1.152731 -2.175181 22 1 0 0.098794 1.049011 -1.758580 23 1 0 -1.628157 1.104429 -2.255864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190577 0.8811897 0.6757465 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5369757500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.009813 -0.000244 0.009227 Ang= 1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503491102331E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284743 -0.000661834 -0.000334390 2 6 0.000573795 -0.000369420 0.000803401 3 6 0.000865448 0.001903180 -0.003302160 4 1 -0.000870810 -0.000155860 -0.000141876 5 6 0.000180757 -0.000123804 0.002715861 6 1 -0.000363385 0.000085163 0.000377915 7 8 0.000003327 -0.000172175 -0.000036631 8 8 0.000211230 0.000225519 0.000132398 9 8 -0.000078496 0.000120215 -0.000300951 10 6 -0.000585422 0.000439254 -0.000306143 11 6 0.000235911 -0.000282785 -0.000824554 12 1 0.000186091 -0.000279047 -0.000379241 13 1 0.000050243 0.000021270 0.000079989 14 6 0.000211363 -0.000850546 0.000962346 15 1 0.000193592 0.000036917 -0.000160282 16 6 0.000015146 -0.000501913 0.000499228 17 1 0.000228447 0.000179070 0.000094284 18 6 -0.001872534 0.000897666 -0.001452593 19 6 0.001318218 -0.000354058 0.000488656 20 1 -0.000246911 -0.000089212 0.000275086 21 1 -0.000319634 0.000313645 0.000082870 22 1 0.000261721 0.000027019 0.000567970 23 1 0.000086647 -0.000408264 0.000158818 ------------------------------------------------------------------- Cartesian Forces: Max 0.003302160 RMS 0.000754816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715410 RMS 0.000346707 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 17 18 19 25 26 28 29 30 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 --- -0.10008 0.00172 0.00488 0.00775 0.00943 Eigenvalues --- 0.01028 0.01196 0.01365 0.01512 0.01796 Eigenvalues --- 0.02035 0.02586 0.02719 0.03206 0.03408 Eigenvalues --- 0.03703 0.03901 0.04291 0.04566 0.04636 Eigenvalues --- 0.04918 0.05883 0.06010 0.06195 0.06368 Eigenvalues --- 0.06575 0.07226 0.07287 0.07663 0.08625 Eigenvalues --- 0.10773 0.11475 0.13289 0.16234 0.16496 Eigenvalues --- 0.17404 0.19210 0.19797 0.21216 0.23297 Eigenvalues --- 0.24736 0.24979 0.29393 0.31045 0.32843 Eigenvalues --- 0.34705 0.35789 0.37882 0.38346 0.40499 Eigenvalues --- 0.41945 0.43344 0.43465 0.43668 0.44152 Eigenvalues --- 0.52386 0.59873 0.63852 0.79510 1.02902 Eigenvalues --- 1.03326 1.05439 1.28686 Eigenvectors required to have negative eigenvalues: R9 R12 A15 A10 R8 1 -0.28732 -0.27359 -0.26631 -0.24577 0.24379 A16 D26 R10 A11 D25 1 -0.20827 0.18405 -0.18286 -0.18203 0.17543 RFO step: Lambda0=2.746064888D-05 Lambda=-1.64800392D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02299831 RMS(Int)= 0.00021298 Iteration 2 RMS(Cart)= 0.00029342 RMS(Int)= 0.00005250 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81353 -0.00037 0.00000 -0.00124 -0.00124 2.81230 R2 2.66350 -0.00044 0.00000 0.00026 0.00027 2.66376 R3 2.30632 0.00015 0.00000 0.00016 0.00016 2.30647 R4 2.81188 -0.00047 0.00000 0.00046 0.00045 2.81233 R5 2.66464 -0.00037 0.00000 -0.00087 -0.00088 2.66376 R6 2.30617 0.00033 0.00000 0.00033 0.00033 2.30650 R7 2.06623 -0.00023 0.00000 -0.00170 -0.00167 2.06456 R8 2.66839 -0.00272 0.00000 -0.00387 -0.00385 2.66454 R9 4.60671 0.00012 0.00000 -0.02517 -0.02522 4.58149 R10 4.78525 0.00029 0.00000 -0.04883 -0.04879 4.73646 R11 2.06534 -0.00031 0.00000 -0.00079 -0.00078 2.06456 R12 4.57611 0.00012 0.00000 0.00251 0.00247 4.57858 R13 4.70211 0.00023 0.00000 0.02567 0.02570 4.72781 R14 2.63162 0.00033 0.00000 0.00332 0.00331 2.63493 R15 2.08172 0.00021 0.00000 0.00122 0.00126 2.08299 R16 2.81513 0.00018 0.00000 -0.00001 0.00000 2.81512 R17 2.07787 -0.00002 0.00000 -0.00014 -0.00014 2.07773 R18 2.63964 0.00057 0.00000 0.00013 0.00012 2.63976 R19 2.07796 0.00002 0.00000 -0.00022 -0.00022 2.07774 R20 2.63307 0.00060 0.00000 0.00171 0.00171 2.63478 R21 2.08298 0.00001 0.00000 -0.00010 -0.00007 2.08291 R22 2.81264 0.00090 0.00000 0.00297 0.00294 2.81558 R23 2.87809 -0.00041 0.00000 -0.00064 -0.00067 2.87742 R24 2.12428 0.00014 0.00000 -0.00027 -0.00027 2.12401 R25 2.12746 0.00024 0.00000 0.00064 0.00064 2.12810 R26 2.12385 -0.00011 0.00000 0.00011 0.00011 2.12396 R27 2.12795 -0.00001 0.00000 0.00017 0.00017 2.12812 A1 1.90371 -0.00012 0.00000 -0.00039 -0.00039 1.90332 A2 2.35291 0.00004 0.00000 0.00057 0.00056 2.35348 A3 2.02655 0.00008 0.00000 -0.00016 -0.00016 2.02639 A4 1.90305 0.00015 0.00000 0.00036 0.00034 1.90339 A5 2.35447 -0.00010 0.00000 -0.00097 -0.00097 2.35350 A6 2.02566 -0.00005 0.00000 0.00062 0.00063 2.02629 A7 2.10268 -0.00029 0.00000 -0.00099 -0.00105 2.10163 A8 1.86589 0.00046 0.00000 0.00145 0.00143 1.86732 A9 2.19556 -0.00007 0.00000 0.00293 0.00301 2.19857 A10 1.09541 0.00081 0.00000 0.01379 0.01363 1.10904 A11 1.38031 0.00080 0.00000 0.02223 0.02215 1.40246 A12 1.86772 0.00008 0.00000 -0.00050 -0.00054 1.86718 A13 2.10269 -0.00037 0.00000 -0.00182 -0.00186 2.10083 A14 2.20110 0.00028 0.00000 -0.00151 -0.00145 2.19965 A15 1.12198 0.00044 0.00000 -0.01148 -0.01166 1.11032 A16 1.42263 0.00044 0.00000 -0.01685 -0.01698 1.40565 A17 1.88426 -0.00056 0.00000 -0.00082 -0.00083 1.88343 A18 1.45806 -0.00010 0.00000 -0.00832 -0.00835 1.44971 A19 2.19808 -0.00018 0.00000 0.00382 0.00373 2.20181 A20 2.10715 -0.00039 0.00000 -0.00454 -0.00456 2.10259 A21 2.08943 0.00015 0.00000 -0.00028 -0.00026 2.08917 A22 2.02065 0.00027 0.00000 0.00162 0.00159 2.02224 A23 2.10812 0.00011 0.00000 -0.00041 -0.00037 2.10775 A24 2.06151 -0.00011 0.00000 0.00023 0.00016 2.06168 A25 2.10132 -0.00003 0.00000 -0.00017 -0.00015 2.10118 A26 2.10197 -0.00006 0.00000 -0.00083 -0.00081 2.10117 A27 2.06336 -0.00034 0.00000 -0.00185 -0.00192 2.06144 A28 2.10559 0.00037 0.00000 0.00236 0.00239 2.10797 A29 1.43081 0.00006 0.00000 0.01595 0.01594 1.44675 A30 2.20513 -0.00048 0.00000 -0.00278 -0.00288 2.20224 A31 2.10294 -0.00022 0.00000 0.00002 0.00003 2.10297 A32 2.09135 0.00032 0.00000 -0.00196 -0.00196 2.08938 A33 2.01995 -0.00001 0.00000 0.00162 0.00163 2.02158 A34 1.98464 -0.00039 0.00000 -0.00331 -0.00346 1.98118 A35 1.92859 -0.00029 0.00000 -0.00483 -0.00477 1.92382 A36 1.87640 -0.00004 0.00000 -0.00331 -0.00327 1.87313 A37 1.91369 0.00041 0.00000 0.00673 0.00674 1.92043 A38 1.90358 0.00033 0.00000 0.00141 0.00147 1.90505 A39 1.85169 0.00001 0.00000 0.00366 0.00361 1.85530 A40 1.97816 0.00037 0.00000 0.00295 0.00283 1.98099 A41 1.92194 0.00011 0.00000 0.00263 0.00267 1.92461 A42 1.86937 0.00012 0.00000 0.00349 0.00353 1.87290 A43 1.92309 -0.00037 0.00000 -0.00284 -0.00283 1.92025 A44 1.90672 -0.00018 0.00000 -0.00181 -0.00177 1.90495 A45 1.86002 -0.00007 0.00000 -0.00479 -0.00482 1.85521 D1 2.68091 0.00006 0.00000 0.00076 0.00081 2.68172 D2 0.01671 -0.00012 0.00000 -0.00643 -0.00644 0.01027 D3 -0.46539 0.00029 0.00000 0.00831 0.00836 -0.45703 D4 -3.12959 0.00011 0.00000 0.00113 0.00110 -3.12849 D5 -0.01451 0.00006 0.00000 -0.00138 -0.00137 -0.01588 D6 3.13080 -0.00012 0.00000 -0.00735 -0.00733 3.12347 D7 0.00348 -0.00012 0.00000 -0.01246 -0.01245 -0.00898 D8 -2.67622 -0.00019 0.00000 -0.00475 -0.00481 -2.68103 D9 3.14052 0.00000 0.00000 -0.01060 -0.01058 3.12995 D10 0.46083 -0.00007 0.00000 -0.00289 -0.00294 0.45789 D11 0.00703 0.00004 0.00000 0.00839 0.00837 0.01540 D12 -3.13098 -0.00006 0.00000 0.00693 0.00690 -3.12408 D13 1.75789 -0.00009 0.00000 0.00263 0.00266 1.76055 D14 1.39332 0.00004 0.00000 0.00684 0.00692 1.40025 D15 -1.95650 0.00026 0.00000 0.01051 0.01059 -1.94591 D16 -2.32107 0.00038 0.00000 0.01472 0.01485 -2.30621 D17 -0.01194 0.00014 0.00000 0.01117 0.01117 -0.00077 D18 2.63420 -0.00001 0.00000 0.00281 0.00286 2.63706 D19 -2.64349 0.00001 0.00000 0.00491 0.00487 -2.63862 D20 0.00265 -0.00014 0.00000 -0.00345 -0.00345 -0.00080 D21 1.95155 0.00009 0.00000 -0.02027 -0.02032 1.93123 D22 -0.16598 -0.00023 0.00000 -0.02936 -0.02939 -0.19537 D23 -1.76350 0.00004 0.00000 0.00188 0.00186 -1.76165 D24 -1.40878 0.00004 0.00000 0.00646 0.00639 -1.40239 D25 1.93375 0.00007 0.00000 0.01092 0.01083 1.94458 D26 2.28847 0.00006 0.00000 0.01549 0.01536 2.30383 D27 -1.90538 -0.00037 0.00000 -0.02155 -0.02145 -1.92684 D28 0.22884 -0.00031 0.00000 -0.02721 -0.02716 0.20168 D29 -1.33716 -0.00006 0.00000 -0.00203 -0.00209 -1.33925 D30 1.63769 -0.00025 0.00000 -0.00434 -0.00446 1.63323 D31 -0.03122 0.00002 0.00000 0.00767 0.00765 -0.02357 D32 2.94363 -0.00017 0.00000 0.00536 0.00528 2.94891 D33 2.71219 0.00017 0.00000 -0.00120 -0.00118 2.71101 D34 -0.59615 -0.00002 0.00000 -0.00351 -0.00354 -0.59969 D35 -1.23732 0.00018 0.00000 -0.00589 -0.00578 -1.24311 D36 0.92579 0.00005 0.00000 -0.00544 -0.00537 0.92042 D37 2.94169 0.00009 0.00000 -0.00782 -0.00774 2.93395 D38 0.59007 0.00003 0.00000 -0.01532 -0.01532 0.57475 D39 2.75318 -0.00010 0.00000 -0.01487 -0.01491 2.73828 D40 -1.51410 -0.00006 0.00000 -0.01725 -0.01727 -1.53137 D41 -2.93067 0.00003 0.00000 -0.02511 -0.02509 -2.95576 D42 -0.76755 -0.00010 0.00000 -0.02465 -0.02468 -0.79223 D43 1.24835 -0.00006 0.00000 -0.02703 -0.02704 1.22130 D44 -2.98432 0.00028 0.00000 0.01086 0.01090 -2.97342 D45 -0.00931 0.00010 0.00000 0.00889 0.00888 -0.00043 D46 -0.00880 0.00011 0.00000 0.00853 0.00852 -0.00028 D47 2.96621 -0.00007 0.00000 0.00657 0.00651 2.97271 D48 -1.63195 0.00046 0.00000 -0.00030 -0.00021 -1.63215 D49 -2.95469 0.00024 0.00000 0.00517 0.00523 -2.94946 D50 0.59376 0.00001 0.00000 0.00570 0.00572 0.59948 D51 1.34270 0.00024 0.00000 -0.00259 -0.00255 1.34015 D52 0.01996 0.00002 0.00000 0.00288 0.00289 0.02285 D53 -2.71477 -0.00021 0.00000 0.00341 0.00338 -2.71139 D54 1.24666 -0.00014 0.00000 -0.00515 -0.00525 1.24140 D55 -0.91402 -0.00017 0.00000 -0.00782 -0.00788 -0.92189 D56 -2.92741 -0.00001 0.00000 -0.00777 -0.00784 -2.93525 D57 -0.54815 -0.00016 0.00000 -0.02450 -0.02451 -0.57266 D58 -2.70882 -0.00018 0.00000 -0.02717 -0.02713 -2.73595 D59 1.56097 -0.00002 0.00000 -0.02711 -0.02709 1.53387 D60 2.98168 -0.00032 0.00000 -0.02368 -0.02372 2.95795 D61 0.82100 -0.00035 0.00000 -0.02635 -0.02634 0.79466 D62 -1.19239 -0.00019 0.00000 -0.02630 -0.02631 -1.21870 D63 -0.02812 0.00007 0.00000 0.02666 0.02666 -0.00147 D64 -2.19061 -0.00007 0.00000 0.02322 0.02325 -2.16736 D65 2.05476 0.00033 0.00000 0.03172 0.03173 2.08648 D66 2.14061 -0.00028 0.00000 0.02310 0.02306 2.16367 D67 -0.02188 -0.00041 0.00000 0.01966 0.01966 -0.00223 D68 -2.05969 -0.00001 0.00000 0.02817 0.02813 -2.03156 D69 -2.12193 0.00015 0.00000 0.03203 0.03202 -2.08991 D70 1.99876 0.00001 0.00000 0.02858 0.02862 2.02738 D71 -0.03905 0.00041 0.00000 0.03709 0.03709 -0.00196 Item Value Threshold Converged? Maximum Force 0.002715 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.081495 0.001800 NO RMS Displacement 0.022974 0.001200 NO Predicted change in Energy=-7.062888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216568 1.323829 1.140813 2 6 0 0.215027 1.324338 -1.138703 3 6 0 1.066697 0.182663 0.705185 4 1 0 1.871764 -0.183680 1.346473 5 6 0 1.066313 0.183342 -0.704830 6 1 0 1.870697 -0.181457 -1.347861 7 8 0 -0.290166 1.981297 0.001542 8 8 0 -0.114735 1.787431 2.220170 9 8 0 -0.118338 1.788114 -2.217368 10 6 0 -0.181714 -1.469051 -1.355549 11 6 0 0.606181 -2.411963 -0.696511 12 1 0 -0.074849 -1.312121 -2.441344 13 1 0 1.328744 -3.027606 -1.251272 14 6 0 0.604197 -2.411046 0.700388 15 1 0 1.325017 -3.026169 1.257998 16 6 0 -0.185215 -1.466866 1.355619 17 1 0 -0.082193 -1.308435 2.441527 18 6 0 -1.485076 -1.049172 0.759116 19 6 0 -1.483398 -1.051490 -0.763548 20 1 0 -1.780051 -0.038705 -1.150246 21 1 0 -2.265958 -1.772313 -1.132655 22 1 0 -1.780308 -0.034599 1.142268 23 1 0 -2.269823 -1.767301 1.128789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279517 0.000000 3 C 1.488204 2.329954 0.000000 4 H 2.248234 3.345893 1.092516 0.000000 5 C 2.330059 1.488222 1.410015 2.234122 0.000000 6 H 3.345972 2.247756 2.234725 2.694336 1.092520 7 O 1.409603 1.409601 2.360354 3.342141 2.360431 8 O 1.220533 3.406645 2.503246 2.931690 3.538870 9 O 3.406626 1.220548 3.538798 4.533149 2.503290 10 C 3.767045 2.829744 2.921184 3.629032 2.170578 11 C 4.181351 3.782655 2.984780 3.277305 2.635792 12 H 4.457017 2.954964 3.665808 4.405705 2.560105 13 H 5.088614 4.493601 3.768583 3.889867 3.267668 14 C 3.780677 4.181722 2.634626 2.642974 2.986476 15 H 4.490531 5.089515 3.266333 2.895946 3.771019 16 C 2.827640 3.764659 2.170552 2.424420 2.921466 17 H 2.951259 4.453974 2.560900 2.506425 3.666610 18 C 2.944897 3.482186 2.834056 3.516026 3.189328 19 C 3.486921 2.944478 3.191128 4.057388 2.833599 20 H 3.330455 2.416268 3.405231 4.426102 2.889547 21 H 4.573586 3.967943 4.278572 5.078443 3.887371 22 H 2.415127 3.321280 2.888543 3.660813 3.400370 23 H 3.967035 4.568833 3.887694 4.439368 4.277496 6 7 8 9 10 6 H 0.000000 7 O 3.341814 0.000000 8 O 4.533134 2.233981 0.000000 9 O 2.931127 2.233922 4.437540 0.000000 10 C 2.422880 3.709226 4.836831 3.369847 0.000000 11 C 2.645452 4.537780 5.163493 4.525326 1.394343 12 H 2.501850 4.106172 5.598082 3.108619 1.102269 13 H 2.898898 5.411055 6.108938 5.120404 2.172890 14 C 3.281831 4.536622 4.522589 5.164135 2.394136 15 H 3.896236 5.409455 5.115604 6.110545 3.394920 16 C 3.631509 3.705991 3.367917 4.833798 2.711171 17 H 4.409459 4.101112 3.103941 5.594214 3.801774 18 C 4.056291 3.344469 3.472583 4.333316 2.519298 19 C 3.514020 3.347680 4.339964 3.469918 1.489700 20 H 3.658878 2.761662 4.179444 2.690224 2.154697 21 H 4.437235 4.390870 5.342375 4.297152 2.117953 22 H 4.421781 2.754199 2.693659 4.167923 3.294274 23 H 5.078642 4.386538 4.297865 5.335413 3.259001 11 12 13 14 15 11 C 0.000000 12 H 2.172072 0.000000 13 H 1.099488 2.515797 0.000000 14 C 1.396900 3.396942 2.171196 0.000000 15 H 2.171193 4.310767 2.509273 1.099494 0.000000 16 C 2.393899 3.801717 3.394681 1.394265 2.172959 17 H 3.396898 4.882878 4.310807 2.172199 2.516265 18 C 2.889534 3.507253 3.984149 2.494636 3.471890 19 C 2.494338 2.206114 3.471463 2.889560 3.984118 20 H 3.395929 2.489224 4.313738 3.838943 4.936195 21 H 2.974653 2.593338 3.809425 3.464941 4.492492 22 H 3.837746 4.169283 4.934909 3.395382 4.313458 23 H 3.466801 4.215560 4.494746 2.976227 3.811078 16 17 18 19 20 16 C 0.000000 17 H 1.102229 0.000000 18 C 1.489941 2.205857 0.000000 19 C 2.519661 3.507407 1.522667 0.000000 20 H 3.295832 4.170824 2.180302 1.123954 0.000000 21 H 3.257960 4.214118 2.170601 1.126155 1.800503 22 H 2.154351 2.488840 1.123977 2.180449 2.292518 23 H 2.118326 2.592212 1.126142 2.170665 2.902055 21 22 23 21 H 0.000000 22 H 2.903581 0.000000 23 H 2.261453 1.800573 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 1.425849 1.139285 0.238162 2 6 0 1.424194 -1.140231 0.238960 3 6 0 0.292363 0.705611 1.099490 4 1 0 -0.065745 1.348069 1.907326 5 6 0 0.291709 -0.704403 1.100550 6 1 0 -0.066073 -1.346266 1.909008 7 8 0 2.077421 -0.001128 -0.273595 8 8 0 1.887316 2.217862 -0.098620 9 8 0 1.883779 -2.219676 -0.097666 10 6 0 -1.373025 -1.354819 -0.131128 11 6 0 -2.307822 -0.694080 0.664970 12 1 0 -1.216116 -2.440653 -0.024635 13 1 0 -2.917128 -1.247517 1.393891 14 6 0 -2.305606 0.702814 0.661541 15 1 0 -2.913359 1.261745 1.387571 16 6 0 -1.368317 1.356341 -0.137436 17 1 0 -1.207894 2.442202 -0.037034 18 6 0 -0.963496 0.758116 -1.440575 19 6 0 -0.967234 -0.764543 -1.437310 20 1 0 0.042336 -1.152508 -1.743127 21 1 0 -1.695772 -1.133761 -2.212640 22 1 0 0.048601 1.140000 -1.745780 23 1 0 -1.688665 1.127673 -2.218877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200261 0.8809338 0.6754462 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5607548931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.008566 0.000330 -0.008356 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504192009704E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011837 -0.000004751 0.000036890 2 6 -0.000034442 0.000002835 -0.000064147 3 6 0.000052181 0.000088493 -0.000021416 4 1 0.000002334 -0.000037985 0.000048601 5 6 -0.000036488 0.000053040 -0.000023115 6 1 0.000053832 -0.000054350 0.000032551 7 8 -0.000013587 0.000000231 0.000010350 8 8 -0.000001442 0.000009838 0.000003568 9 8 0.000020944 0.000009606 0.000011659 10 6 0.000004971 -0.000046133 -0.000005327 11 6 -0.000012787 0.000028122 0.000054098 12 1 -0.000021490 0.000001744 0.000008572 13 1 0.000000262 -0.000000111 0.000003284 14 6 -0.000004600 0.000005589 -0.000139319 15 1 -0.000005517 0.000008661 0.000002483 16 6 -0.000188809 -0.000011977 -0.000037021 17 1 0.000043800 0.000019519 0.000012249 18 6 0.000148001 -0.000051008 -0.000332633 19 6 -0.000001189 -0.000049624 0.000436153 20 1 0.000012720 0.000004977 0.000000742 21 1 -0.000008218 0.000012461 0.000008908 22 1 -0.000038198 -0.000002907 -0.000030996 23 1 0.000015884 0.000013731 -0.000016134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436153 RMS 0.000079087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387258 RMS 0.000040152 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 17 18 19 25 26 28 29 30 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 --- -0.10410 0.00164 0.00518 0.00753 0.00923 Eigenvalues --- 0.01014 0.01193 0.01355 0.01554 0.01821 Eigenvalues --- 0.02073 0.02576 0.02729 0.03235 0.03386 Eigenvalues --- 0.03681 0.03885 0.04291 0.04593 0.04683 Eigenvalues --- 0.04998 0.05925 0.06025 0.06254 0.06375 Eigenvalues --- 0.06592 0.07228 0.07299 0.07720 0.08662 Eigenvalues --- 0.10771 0.11494 0.13336 0.16260 0.16498 Eigenvalues --- 0.17531 0.19230 0.19799 0.21234 0.23331 Eigenvalues --- 0.24738 0.24981 0.29464 0.31046 0.32907 Eigenvalues --- 0.34703 0.35813 0.37879 0.38347 0.40545 Eigenvalues --- 0.41970 0.43341 0.43467 0.43669 0.44165 Eigenvalues --- 0.52413 0.59866 0.63864 0.79523 1.02904 Eigenvalues --- 1.03342 1.05441 1.27832 Eigenvectors required to have negative eigenvalues: A15 R9 A10 R8 R12 1 0.27647 0.27579 0.24563 -0.24410 0.24317 A16 D26 A11 D25 D16 1 0.21907 -0.18983 0.18587 -0.18242 0.17325 RFO step: Lambda0=3.118861356D-08 Lambda=-1.30742595D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247149 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81230 0.00001 0.00000 0.00008 0.00008 2.81238 R2 2.66376 0.00002 0.00000 0.00003 0.00003 2.66380 R3 2.30647 0.00001 0.00000 -0.00001 -0.00001 2.30647 R4 2.81233 0.00003 0.00000 -0.00001 -0.00001 2.81233 R5 2.66376 0.00003 0.00000 0.00004 0.00004 2.66380 R6 2.30650 -0.00001 0.00000 -0.00005 -0.00005 2.30645 R7 2.06456 0.00001 0.00000 0.00019 0.00019 2.06474 R8 2.66454 0.00000 0.00000 0.00042 0.00042 2.66496 R9 4.58149 0.00005 0.00000 -0.00228 -0.00228 4.57921 R10 4.73646 -0.00002 0.00000 -0.00617 -0.00617 4.73029 R11 2.06456 0.00002 0.00000 0.00012 0.00012 2.06468 R12 4.57858 0.00002 0.00000 0.00222 0.00222 4.58080 R13 4.72781 0.00001 0.00000 0.00535 0.00535 4.73316 R14 2.63493 -0.00007 0.00000 -0.00025 -0.00025 2.63468 R15 2.08299 -0.00001 0.00000 -0.00006 -0.00006 2.08293 R16 2.81512 0.00000 0.00000 0.00020 0.00020 2.81532 R17 2.07773 0.00000 0.00000 0.00000 0.00000 2.07774 R18 2.63976 -0.00011 0.00000 -0.00013 -0.00013 2.63962 R19 2.07774 -0.00001 0.00000 -0.00003 -0.00003 2.07772 R20 2.63478 0.00001 0.00000 0.00011 0.00011 2.63488 R21 2.08291 0.00003 0.00000 0.00008 0.00008 2.08299 R22 2.81558 -0.00011 0.00000 -0.00066 -0.00066 2.81492 R23 2.87742 -0.00039 0.00000 -0.00036 -0.00036 2.87707 R24 2.12401 0.00000 0.00000 -0.00001 -0.00001 2.12400 R25 2.12810 -0.00003 0.00000 0.00002 0.00002 2.12812 R26 2.12396 0.00000 0.00000 0.00009 0.00009 2.12405 R27 2.12812 -0.00001 0.00000 -0.00007 -0.00007 2.12806 A1 1.90332 -0.00001 0.00000 0.00000 0.00000 1.90332 A2 2.35348 0.00001 0.00000 0.00004 0.00004 2.35352 A3 2.02639 0.00000 0.00000 -0.00004 -0.00004 2.02635 A4 1.90339 -0.00002 0.00000 -0.00004 -0.00004 1.90335 A5 2.35350 0.00001 0.00000 -0.00001 -0.00001 2.35349 A6 2.02629 0.00001 0.00000 0.00005 0.00005 2.02633 A7 2.10163 -0.00002 0.00000 -0.00036 -0.00036 2.10126 A8 1.86732 0.00001 0.00000 -0.00009 -0.00009 1.86723 A9 2.19857 0.00003 0.00000 0.00065 0.00065 2.19922 A10 1.10904 0.00001 0.00000 0.00064 0.00064 1.10968 A11 1.40246 0.00001 0.00000 0.00179 0.00179 1.40426 A12 1.86718 0.00001 0.00000 0.00001 0.00001 1.86719 A13 2.10083 -0.00001 0.00000 0.00052 0.00052 2.10135 A14 2.19965 0.00000 0.00000 -0.00070 -0.00070 2.19895 A15 1.11032 0.00002 0.00000 -0.00078 -0.00079 1.10954 A16 1.40565 -0.00001 0.00000 -0.00203 -0.00203 1.40362 A17 1.88343 0.00001 0.00000 0.00010 0.00010 1.88353 A18 1.44971 0.00000 0.00000 -0.00170 -0.00170 1.44801 A19 2.20181 0.00001 0.00000 -0.00002 -0.00002 2.20179 A20 2.10259 0.00002 0.00000 0.00045 0.00045 2.10304 A21 2.08917 -0.00002 0.00000 0.00022 0.00022 2.08939 A22 2.02224 0.00000 0.00000 -0.00055 -0.00055 2.02169 A23 2.10775 0.00002 0.00000 0.00019 0.00019 2.10794 A24 2.06168 -0.00004 0.00000 -0.00019 -0.00019 2.06148 A25 2.10118 0.00002 0.00000 -0.00004 -0.00004 2.10114 A26 2.10117 0.00001 0.00000 0.00009 0.00009 2.10126 A27 2.06144 0.00000 0.00000 0.00014 0.00014 2.06159 A28 2.10797 -0.00001 0.00000 -0.00020 -0.00020 2.10777 A29 1.44675 0.00000 0.00000 0.00177 0.00177 1.44852 A30 2.20224 0.00003 0.00000 0.00059 0.00059 2.20283 A31 2.10297 0.00001 0.00000 -0.00023 -0.00023 2.10274 A32 2.08938 -0.00003 0.00000 -0.00053 -0.00053 2.08885 A33 2.02158 0.00003 0.00000 0.00058 0.00058 2.02216 A34 1.98118 0.00005 0.00000 0.00003 0.00003 1.98121 A35 1.92382 0.00001 0.00000 0.00100 0.00100 1.92482 A36 1.87313 -0.00001 0.00000 -0.00036 -0.00036 1.87277 A37 1.92043 -0.00004 0.00000 -0.00046 -0.00046 1.91997 A38 1.90505 -0.00002 0.00000 -0.00005 -0.00005 1.90500 A39 1.85530 0.00000 0.00000 -0.00019 -0.00019 1.85511 A40 1.98099 0.00004 0.00000 0.00006 0.00006 1.98104 A41 1.92461 -0.00001 0.00000 -0.00066 -0.00066 1.92394 A42 1.87290 -0.00001 0.00000 0.00023 0.00023 1.87313 A43 1.92025 -0.00002 0.00000 0.00004 0.00004 1.92030 A44 1.90495 0.00000 0.00000 0.00037 0.00037 1.90531 A45 1.85521 0.00001 0.00000 -0.00001 -0.00001 1.85519 D1 2.68172 0.00003 0.00000 -0.00004 -0.00004 2.68168 D2 0.01027 0.00000 0.00000 -0.00061 -0.00061 0.00966 D3 -0.45703 0.00002 0.00000 -0.00014 -0.00014 -0.45718 D4 -3.12849 -0.00001 0.00000 -0.00072 -0.00072 -3.12920 D5 -0.01588 0.00000 0.00000 -0.00044 -0.00044 -0.01632 D6 3.12347 0.00001 0.00000 -0.00036 -0.00036 3.12311 D7 -0.00898 0.00000 0.00000 -0.00167 -0.00167 -0.01065 D8 -2.68103 -0.00001 0.00000 -0.00115 -0.00115 -2.68218 D9 3.12995 -0.00001 0.00000 -0.00234 -0.00234 3.12761 D10 0.45789 -0.00002 0.00000 -0.00181 -0.00181 0.45608 D11 0.01540 0.00000 0.00000 0.00129 0.00129 0.01669 D12 -3.12408 0.00001 0.00000 0.00181 0.00181 -3.12227 D13 1.76055 0.00002 0.00000 0.00035 0.00035 1.76089 D14 1.40025 0.00002 0.00000 0.00084 0.00084 1.40109 D15 -1.94591 0.00005 0.00000 0.00074 0.00074 -1.94517 D16 -2.30621 0.00004 0.00000 0.00124 0.00124 -2.30497 D17 -0.00077 0.00000 0.00000 0.00135 0.00135 0.00059 D18 2.63706 0.00001 0.00000 0.00123 0.00123 2.63828 D19 -2.63862 -0.00001 0.00000 0.00111 0.00111 -2.63751 D20 -0.00080 -0.00001 0.00000 0.00099 0.00099 0.00019 D21 1.93123 0.00000 0.00000 -0.00252 -0.00252 1.92871 D22 -0.19537 0.00003 0.00000 -0.00341 -0.00341 -0.19878 D23 -1.76165 -0.00003 0.00000 0.00025 0.00025 -1.76140 D24 -1.40239 -0.00001 0.00000 0.00094 0.00094 -1.40146 D25 1.94458 -0.00004 0.00000 0.00058 0.00058 1.94516 D26 2.30383 -0.00003 0.00000 0.00127 0.00127 2.30510 D27 -1.92684 -0.00004 0.00000 -0.00266 -0.00266 -1.92949 D28 0.20168 -0.00007 0.00000 -0.00371 -0.00371 0.19797 D29 -1.33925 0.00001 0.00000 -0.00055 -0.00055 -1.33980 D30 1.63323 0.00003 0.00000 -0.00084 -0.00084 1.63239 D31 -0.02357 0.00000 0.00000 0.00026 0.00026 -0.02331 D32 2.94891 0.00002 0.00000 -0.00003 -0.00003 2.94889 D33 2.71101 0.00000 0.00000 0.00048 0.00048 2.71149 D34 -0.59969 0.00002 0.00000 0.00019 0.00019 -0.59950 D35 -1.24311 0.00002 0.00000 0.00007 0.00008 -1.24303 D36 0.92042 0.00001 0.00000 -0.00034 -0.00034 0.92008 D37 2.93395 0.00001 0.00000 -0.00058 -0.00058 2.93338 D38 0.57475 0.00001 0.00000 -0.00222 -0.00222 0.57253 D39 2.73828 0.00000 0.00000 -0.00263 -0.00263 2.73564 D40 -1.53137 0.00000 0.00000 -0.00287 -0.00287 -1.53425 D41 -2.95576 0.00002 0.00000 -0.00180 -0.00179 -2.95756 D42 -0.79223 0.00001 0.00000 -0.00221 -0.00221 -0.79444 D43 1.22130 0.00001 0.00000 -0.00245 -0.00245 1.21886 D44 -2.97342 -0.00001 0.00000 0.00040 0.00041 -2.97302 D45 -0.00043 0.00000 0.00000 0.00063 0.00063 0.00020 D46 -0.00028 0.00001 0.00000 0.00014 0.00014 -0.00014 D47 2.97271 0.00001 0.00000 0.00037 0.00037 2.97308 D48 -1.63215 -0.00004 0.00000 -0.00100 -0.00100 -1.63316 D49 -2.94946 0.00001 0.00000 0.00028 0.00028 -2.94918 D50 0.59948 -0.00001 0.00000 0.00065 0.00065 0.60014 D51 1.34015 -0.00003 0.00000 -0.00075 -0.00075 1.33941 D52 0.02285 0.00002 0.00000 0.00054 0.00054 0.02338 D53 -2.71139 0.00000 0.00000 0.00091 0.00091 -2.71049 D54 1.24140 0.00000 0.00000 -0.00013 -0.00014 1.24127 D55 -0.92189 0.00001 0.00000 -0.00033 -0.00033 -0.92222 D56 -2.93525 0.00000 0.00000 -0.00043 -0.00043 -2.93568 D57 -0.57266 0.00000 0.00000 -0.00270 -0.00270 -0.57535 D58 -2.73595 0.00001 0.00000 -0.00289 -0.00289 -2.73884 D59 1.53387 0.00000 0.00000 -0.00299 -0.00299 1.53088 D60 2.95795 -0.00001 0.00000 -0.00217 -0.00217 2.95578 D61 0.79466 0.00000 0.00000 -0.00237 -0.00237 0.79229 D62 -1.21870 -0.00001 0.00000 -0.00247 -0.00247 -1.22117 D63 -0.00147 0.00000 0.00000 0.00337 0.00337 0.00190 D64 -2.16736 0.00001 0.00000 0.00416 0.00416 -2.16320 D65 2.08648 0.00001 0.00000 0.00394 0.00394 2.09043 D66 2.16367 0.00002 0.00000 0.00435 0.00435 2.16802 D67 -0.00223 0.00002 0.00000 0.00515 0.00515 0.00293 D68 -2.03156 0.00003 0.00000 0.00493 0.00493 -2.02663 D69 -2.08991 -0.00001 0.00000 0.00384 0.00384 -2.08607 D70 2.02738 0.00000 0.00000 0.00464 0.00464 2.03202 D71 -0.00196 0.00000 0.00000 0.00442 0.00442 0.00246 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010243 0.001800 NO RMS Displacement 0.002471 0.001200 NO Predicted change in Energy=-6.382590D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214446 1.324432 1.139067 2 6 0 0.217205 1.323828 -1.140569 3 6 0 1.065888 0.183342 0.705664 4 1 0 1.870035 -0.181911 1.348893 5 6 0 1.067176 0.182665 -0.704571 6 1 0 1.872566 -0.183417 -1.345718 7 8 0 -0.290655 1.980884 -0.001536 8 8 0 -0.119021 1.788593 2.217514 9 8 0 -0.112918 1.787984 -2.220036 10 6 0 -0.182762 -1.468551 -1.355241 11 6 0 0.605396 -2.411854 -0.697354 12 1 0 -0.077346 -1.311028 -2.441059 13 1 0 1.327362 -3.027555 -1.252833 14 6 0 0.604748 -2.411081 0.699475 15 1 0 1.326058 -3.026216 1.256411 16 6 0 -0.184225 -1.467185 1.355762 17 1 0 -0.079730 -1.308947 2.441601 18 6 0 -1.484774 -1.050874 0.760660 19 6 0 -1.483665 -1.050204 -0.761818 20 1 0 -1.778155 -0.035962 -1.146478 21 1 0 -2.267721 -1.768571 -1.132426 22 1 0 -1.782819 -0.037738 1.145423 23 1 0 -2.267709 -1.771593 1.129168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279638 0.000000 3 C 1.488246 2.330139 0.000000 4 H 2.248125 3.346120 1.092614 0.000000 5 C 2.330188 1.488219 1.410236 2.234774 0.000000 6 H 3.346211 2.248131 2.234594 2.694613 1.092584 7 O 1.409622 1.409624 2.360403 3.342144 2.360414 8 O 1.220530 3.406725 2.503303 2.931506 3.539017 9 O 3.406702 1.220521 3.538952 4.533194 2.503259 10 C 3.765647 2.829035 2.921507 3.630669 2.170767 11 C 4.181521 3.781858 2.985893 3.280105 2.635303 12 H 4.455120 2.953050 3.666332 4.408054 2.560555 13 H 5.089160 4.492169 3.770137 3.893734 3.267078 14 C 3.781485 4.181566 2.635094 2.644220 2.985415 15 H 4.491946 5.089002 3.266844 2.897333 3.769534 16 C 2.828254 3.765975 2.170173 2.423214 2.921127 17 H 2.952595 4.455515 2.559852 2.503159 3.665883 18 C 2.944931 3.485773 2.834111 3.515090 3.190763 19 C 3.483653 2.944901 3.189884 4.056641 2.833731 20 H 3.323379 2.414649 3.401045 4.422383 2.887731 21 H 4.570285 3.967097 4.278024 5.078923 3.887405 22 H 2.417564 3.328621 2.890916 3.661356 3.404927 23 H 3.968194 4.572541 3.887672 4.438051 4.278222 6 7 8 9 10 6 H 0.000000 7 O 3.342238 0.000000 8 O 4.533416 2.233969 0.000000 9 O 2.931382 2.233952 4.437554 0.000000 10 C 2.424053 3.707123 4.835041 3.370129 0.000000 11 C 2.644244 4.536873 5.163816 4.524730 1.394212 12 H 2.504682 4.102860 5.595685 3.107088 1.102237 13 H 2.897411 5.410008 6.109878 5.118526 2.172891 14 C 3.279125 4.536796 4.523886 5.164372 2.393823 15 H 3.892461 5.409920 5.118042 6.110062 3.394639 16 C 3.629938 3.707124 3.368525 4.836067 2.711003 17 H 4.407047 4.103218 3.105883 5.596690 3.801591 18 C 4.057221 3.346403 3.471351 4.338854 2.519271 19 C 3.515188 3.344966 4.335602 3.472847 1.489803 20 H 3.659127 2.755216 4.171111 2.693014 2.154338 21 H 4.438489 4.387039 5.337830 4.298274 2.118186 22 H 4.425929 2.759874 2.693156 4.177098 3.295562 23 H 5.078311 4.389569 4.298405 5.341431 3.257472 11 12 13 14 15 11 C 0.000000 12 H 2.172201 0.000000 13 H 1.099490 2.516257 0.000000 14 C 1.396829 3.396810 2.171109 0.000000 15 H 2.171172 4.310764 2.509244 1.099480 0.000000 16 C 2.393990 3.801533 3.394763 1.394321 2.172878 17 H 3.396887 4.882661 4.310727 2.172145 2.515935 18 C 2.889098 3.507069 3.983658 2.493995 3.471098 19 C 2.494478 2.205813 3.471726 2.889434 3.984019 20 H 3.395275 2.488873 4.313372 3.837572 4.934737 21 H 2.976223 2.592221 3.811057 3.466952 4.494825 22 H 3.838727 4.170463 4.935976 3.395895 4.313749 23 H 3.464225 4.213826 4.491760 2.973986 3.808600 16 17 18 19 20 16 C 0.000000 17 H 1.102273 0.000000 18 C 1.489593 2.205972 0.000000 19 C 2.519238 3.507117 1.522478 0.000000 20 H 3.293967 4.168867 2.180205 1.124000 0.000000 21 H 3.259274 4.215712 2.170684 1.126120 1.800502 22 H 2.154777 2.489289 1.123974 2.179942 2.291907 23 H 2.117762 2.593024 1.126154 2.170473 2.903557 21 22 23 21 H 0.000000 22 H 2.901639 0.000000 23 H 2.261596 1.800454 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 1.424265 1.140323 0.238605 2 6 0 1.425839 -1.139314 0.238169 3 6 0 0.291786 0.704641 1.100317 4 1 0 -0.066361 1.346398 1.908825 5 6 0 0.292452 -0.705595 1.099631 6 1 0 -0.065300 -1.348215 1.907587 7 8 0 2.076930 0.001054 -0.274356 8 8 0 1.884196 2.219677 -0.097774 9 8 0 1.887834 -2.217875 -0.097895 10 6 0 -1.370036 -1.356100 -0.135361 11 6 0 -2.306373 -0.700217 0.662710 12 1 0 -1.210487 -2.441913 -0.032982 13 1 0 -2.914612 -1.257291 1.389754 14 6 0 -2.306925 0.696611 0.664016 15 1 0 -2.915653 1.251952 1.391960 16 6 0 -1.371242 1.354902 -0.133031 17 1 0 -1.213036 2.440745 -0.028531 18 6 0 -0.966835 0.762013 -1.438338 19 6 0 -0.964718 -0.760463 -1.439373 20 1 0 0.047022 -1.143742 -1.744095 21 1 0 -1.690206 -1.130665 -2.217039 22 1 0 0.043038 1.148161 -1.745524 23 1 0 -1.695361 1.130923 -2.213823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200445 0.8808801 0.6754156 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5590052265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000914 -0.000044 -0.000755 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504194519104E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001496 -0.000041050 -0.000034660 2 6 0.000046048 -0.000033975 0.000030231 3 6 -0.000027309 0.000026522 -0.000135165 4 1 -0.000004223 -0.000004030 -0.000051831 5 6 0.000022982 0.000061455 0.000172931 6 1 -0.000017029 -0.000023038 0.000020853 7 8 0.000009378 0.000012449 0.000011140 8 8 0.000002612 0.000009852 0.000004774 9 8 -0.000024979 0.000004015 -0.000026868 10 6 -0.000118484 0.000097856 -0.000064958 11 6 0.000070459 -0.000047097 0.000104018 12 1 0.000029439 -0.000009052 -0.000014491 13 1 -0.000006362 -0.000002272 -0.000007772 14 6 0.000050282 -0.000051019 -0.000045376 15 1 0.000011496 -0.000000982 -0.000001849 16 6 0.000035203 -0.000015936 0.000079797 17 1 -0.000004180 0.000004647 -0.000005565 18 6 -0.000136461 0.000023394 -0.000335033 19 6 0.000084884 -0.000014596 0.000241845 20 1 -0.000037392 -0.000008920 0.000012536 21 1 -0.000005289 -0.000001936 0.000025379 22 1 0.000042143 0.000011369 0.000024412 23 1 -0.000021725 0.000002342 -0.000004348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335033 RMS 0.000069348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245690 RMS 0.000031682 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 17 18 19 25 26 28 29 30 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 --- -0.10562 0.00152 0.00564 0.00741 0.00908 Eigenvalues --- 0.01024 0.01170 0.01377 0.01611 0.01792 Eigenvalues --- 0.02104 0.02556 0.02736 0.03275 0.03362 Eigenvalues --- 0.03710 0.03869 0.04288 0.04627 0.04692 Eigenvalues --- 0.04939 0.05943 0.06065 0.06364 0.06406 Eigenvalues --- 0.06667 0.07233 0.07339 0.07756 0.08734 Eigenvalues --- 0.10774 0.11507 0.13384 0.16268 0.16499 Eigenvalues --- 0.17640 0.19244 0.19801 0.21248 0.23358 Eigenvalues --- 0.24743 0.24984 0.29589 0.31048 0.32918 Eigenvalues --- 0.34774 0.35831 0.37858 0.38350 0.40560 Eigenvalues --- 0.42003 0.43317 0.43468 0.43669 0.44161 Eigenvalues --- 0.52424 0.59948 0.63857 0.79522 1.02899 Eigenvalues --- 1.03116 1.05438 1.21121 Eigenvectors required to have negative eigenvalues: A15 R9 A10 R8 A16 1 0.28040 0.26033 0.24824 -0.24098 0.22352 R12 D26 D18 A11 D25 1 0.21480 -0.19171 0.19091 0.18978 -0.18674 RFO step: Lambda0=2.386797326D-08 Lambda=-5.78841499D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037725 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81238 -0.00002 0.00000 -0.00007 -0.00007 2.81230 R2 2.66380 -0.00002 0.00000 -0.00002 -0.00002 2.66378 R3 2.30647 0.00001 0.00000 0.00002 0.00002 2.30648 R4 2.81233 -0.00003 0.00000 -0.00004 -0.00004 2.81228 R5 2.66380 -0.00001 0.00000 0.00001 0.00001 2.66381 R6 2.30645 0.00003 0.00000 0.00004 0.00004 2.30649 R7 2.06474 -0.00001 0.00000 -0.00010 -0.00010 2.06464 R8 2.66496 -0.00016 0.00000 -0.00036 -0.00036 2.66460 R9 4.57921 -0.00001 0.00000 -0.00066 -0.00066 4.57855 R10 4.73029 0.00002 0.00000 0.00017 0.00017 4.73045 R11 2.06468 -0.00001 0.00000 -0.00010 -0.00010 2.06459 R12 4.58080 0.00001 0.00000 -0.00204 -0.00204 4.57875 R13 4.73316 0.00000 0.00000 -0.00271 -0.00271 4.73046 R14 2.63468 0.00010 0.00000 0.00036 0.00036 2.63504 R15 2.08293 0.00001 0.00000 0.00007 0.00007 2.08299 R16 2.81532 0.00000 0.00000 -0.00008 -0.00008 2.81524 R17 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R18 2.63962 -0.00007 0.00000 -0.00016 -0.00016 2.63947 R19 2.07772 0.00001 0.00000 0.00000 0.00000 2.07772 R20 2.63488 0.00005 0.00000 0.00017 0.00017 2.63506 R21 2.08299 -0.00001 0.00000 -0.00006 -0.00006 2.08294 R22 2.81492 0.00011 0.00000 0.00054 0.00054 2.81547 R23 2.87707 -0.00025 0.00000 -0.00038 -0.00038 2.87669 R24 2.12400 0.00001 0.00000 0.00003 0.00003 2.12403 R25 2.12812 0.00001 0.00000 0.00003 0.00003 2.12815 R26 2.12405 0.00000 0.00000 0.00000 0.00000 2.12406 R27 2.12806 0.00000 0.00000 0.00011 0.00011 2.12816 A1 1.90332 0.00000 0.00000 0.00003 0.00003 1.90334 A2 2.35352 0.00000 0.00000 -0.00001 -0.00001 2.35350 A3 2.02635 -0.00001 0.00000 -0.00002 -0.00002 2.02634 A4 1.90335 0.00000 0.00000 -0.00004 -0.00004 1.90331 A5 2.35349 0.00001 0.00000 0.00005 0.00005 2.35355 A6 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02633 A7 2.10126 -0.00001 0.00000 0.00022 0.00022 2.10149 A8 1.86723 0.00001 0.00000 0.00000 0.00000 1.86723 A9 2.19922 -0.00001 0.00000 -0.00039 -0.00039 2.19884 A10 1.10968 0.00002 0.00000 0.00003 0.00003 1.10971 A11 1.40426 0.00001 0.00000 -0.00021 -0.00021 1.40405 A12 1.86719 0.00002 0.00000 0.00009 0.00009 1.86728 A13 2.10135 -0.00003 0.00000 -0.00012 -0.00012 2.10124 A14 2.19895 0.00001 0.00000 0.00039 0.00039 2.19934 A15 1.10954 0.00001 0.00000 0.00054 0.00054 1.11008 A16 1.40362 0.00001 0.00000 0.00093 0.00093 1.40455 A17 1.88353 -0.00004 0.00000 -0.00008 -0.00008 1.88345 A18 1.44801 -0.00002 0.00000 0.00031 0.00031 1.44833 A19 2.20179 0.00000 0.00000 0.00018 0.00018 2.20197 A20 2.10304 -0.00003 0.00000 -0.00046 -0.00046 2.10258 A21 2.08939 0.00001 0.00000 -0.00010 -0.00010 2.08929 A22 2.02169 0.00003 0.00000 0.00046 0.00046 2.02215 A23 2.10794 0.00000 0.00000 -0.00017 -0.00017 2.10777 A24 2.06148 -0.00001 0.00000 0.00010 0.00010 2.06158 A25 2.10114 0.00001 0.00000 0.00013 0.00013 2.10127 A26 2.10126 0.00002 0.00000 0.00002 0.00002 2.10128 A27 2.06159 -0.00004 0.00000 -0.00021 -0.00021 2.06137 A28 2.10777 0.00003 0.00000 0.00018 0.00018 2.10795 A29 1.44852 -0.00001 0.00000 -0.00025 -0.00025 1.44827 A30 2.20283 -0.00003 0.00000 -0.00002 -0.00002 2.20281 A31 2.10274 -0.00001 0.00000 0.00012 0.00012 2.10286 A32 2.08885 0.00002 0.00000 0.00002 0.00002 2.08887 A33 2.02216 0.00000 0.00000 -0.00016 -0.00016 2.02201 A34 1.98121 0.00000 0.00000 -0.00006 -0.00006 1.98115 A35 1.92482 -0.00003 0.00000 -0.00068 -0.00068 1.92414 A36 1.87277 0.00001 0.00000 0.00022 0.00022 1.87299 A37 1.91997 0.00001 0.00000 0.00042 0.00042 1.92039 A38 1.90500 0.00000 0.00000 0.00007 0.00007 1.90507 A39 1.85511 0.00000 0.00000 0.00005 0.00005 1.85516 A40 1.98104 0.00003 0.00000 0.00007 0.00007 1.98111 A41 1.92394 0.00000 0.00000 0.00034 0.00034 1.92428 A42 1.87313 0.00001 0.00000 0.00015 0.00015 1.87327 A43 1.92030 -0.00002 0.00000 -0.00001 -0.00001 1.92029 A44 1.90531 -0.00003 0.00000 -0.00027 -0.00027 1.90505 A45 1.85519 0.00000 0.00000 -0.00031 -0.00031 1.85488 D1 2.68168 -0.00001 0.00000 -0.00003 -0.00003 2.68165 D2 0.00966 0.00000 0.00000 0.00039 0.00039 0.01005 D3 -0.45718 0.00000 0.00000 0.00031 0.00031 -0.45686 D4 -3.12920 0.00001 0.00000 0.00074 0.00074 -3.12847 D5 -0.01632 0.00001 0.00000 -0.00022 -0.00022 -0.01654 D6 3.12311 0.00000 0.00000 -0.00049 -0.00049 3.12262 D7 -0.01065 0.00000 0.00000 0.00027 0.00027 -0.01038 D8 -2.68218 -0.00001 0.00000 -0.00053 -0.00053 -2.68271 D9 3.12761 0.00002 0.00000 0.00041 0.00041 3.12802 D10 0.45608 0.00000 0.00000 -0.00039 -0.00039 0.45568 D11 0.01669 -0.00001 0.00000 -0.00002 -0.00002 0.01666 D12 -3.12227 -0.00002 0.00000 -0.00014 -0.00014 -3.12241 D13 1.76089 0.00001 0.00000 0.00023 0.00023 1.76112 D14 1.40109 0.00000 0.00000 0.00000 0.00000 1.40109 D15 -1.94517 0.00001 0.00000 -0.00012 -0.00012 -1.94529 D16 -2.30497 0.00000 0.00000 -0.00035 -0.00035 -2.30532 D17 0.00059 0.00000 0.00000 -0.00039 -0.00039 0.00020 D18 2.63828 0.00000 0.00000 0.00029 0.00029 2.63857 D19 -2.63751 0.00001 0.00000 -0.00016 -0.00016 -2.63767 D20 0.00019 0.00001 0.00000 0.00052 0.00052 0.00071 D21 1.92871 0.00003 0.00000 0.00066 0.00066 1.92937 D22 -0.19878 0.00002 0.00000 0.00084 0.00084 -0.19794 D23 -1.76140 0.00001 0.00000 0.00026 0.00026 -1.76114 D24 -1.40146 0.00001 0.00000 0.00018 0.00018 -1.40127 D25 1.94516 -0.00001 0.00000 -0.00058 -0.00058 1.94458 D26 2.30510 -0.00001 0.00000 -0.00066 -0.00066 2.30445 D27 -1.92949 -0.00002 0.00000 0.00032 0.00032 -1.92917 D28 0.19797 -0.00002 0.00000 0.00050 0.00050 0.19847 D29 -1.33980 0.00000 0.00000 -0.00028 -0.00028 -1.34008 D30 1.63239 0.00000 0.00000 0.00014 0.00014 1.63253 D31 -0.02331 -0.00001 0.00000 -0.00048 -0.00048 -0.02379 D32 2.94889 -0.00001 0.00000 -0.00006 -0.00006 2.94882 D33 2.71149 0.00001 0.00000 -0.00067 -0.00067 2.71082 D34 -0.59950 0.00001 0.00000 -0.00025 -0.00025 -0.59975 D35 -1.24303 0.00001 0.00000 -0.00024 -0.00024 -1.24327 D36 0.92008 0.00001 0.00000 0.00006 0.00006 0.92014 D37 2.93338 0.00002 0.00000 -0.00005 -0.00005 2.93333 D38 0.57253 0.00000 0.00000 0.00027 0.00027 0.57280 D39 2.73564 -0.00001 0.00000 0.00057 0.00057 2.73622 D40 -1.53425 0.00000 0.00000 0.00047 0.00047 -1.53378 D41 -2.95756 0.00000 0.00000 -0.00010 -0.00010 -2.95766 D42 -0.79444 -0.00001 0.00000 0.00019 0.00019 -0.79425 D43 1.21886 0.00000 0.00000 0.00009 0.00009 1.21894 D44 -2.97302 0.00000 0.00000 0.00007 0.00007 -2.97295 D45 0.00020 0.00000 0.00000 0.00004 0.00004 0.00023 D46 -0.00014 0.00000 0.00000 0.00045 0.00045 0.00031 D47 2.97308 0.00000 0.00000 0.00042 0.00042 2.97350 D48 -1.63316 0.00001 0.00000 0.00027 0.00027 -1.63289 D49 -2.94918 0.00000 0.00000 -0.00001 -0.00001 -2.94919 D50 0.60014 -0.00002 0.00000 0.00009 0.00009 0.60023 D51 1.33941 0.00001 0.00000 0.00022 0.00022 1.33962 D52 0.02338 0.00000 0.00000 -0.00006 -0.00006 0.02332 D53 -2.71049 -0.00002 0.00000 0.00004 0.00004 -2.71044 D54 1.24127 -0.00002 0.00000 -0.00046 -0.00046 1.24081 D55 -0.92222 -0.00001 0.00000 -0.00043 -0.00043 -0.92265 D56 -2.93568 -0.00001 0.00000 -0.00026 -0.00026 -2.93594 D57 -0.57535 0.00000 0.00000 -0.00009 -0.00009 -0.57545 D58 -2.73884 0.00000 0.00000 -0.00007 -0.00007 -2.73891 D59 1.53088 0.00000 0.00000 0.00011 0.00011 1.53099 D60 2.95578 -0.00002 0.00000 -0.00006 -0.00006 2.95572 D61 0.79229 -0.00001 0.00000 -0.00003 -0.00003 0.79226 D62 -1.22117 -0.00001 0.00000 0.00014 0.00014 -1.22103 D63 0.00190 0.00000 0.00000 -0.00017 -0.00017 0.00173 D64 -2.16320 -0.00001 0.00000 -0.00066 -0.00066 -2.16386 D65 2.09043 0.00001 0.00000 -0.00013 -0.00013 2.09030 D66 2.16802 -0.00003 0.00000 -0.00079 -0.00079 2.16723 D67 0.00293 -0.00004 0.00000 -0.00128 -0.00128 0.00165 D68 -2.02663 -0.00001 0.00000 -0.00075 -0.00075 -2.02738 D69 -2.08607 -0.00002 0.00000 -0.00045 -0.00045 -2.08652 D70 2.03202 -0.00003 0.00000 -0.00094 -0.00094 2.03107 D71 0.00246 0.00000 0.00000 -0.00041 -0.00041 0.00205 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001671 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-2.774840D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4882 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4096 -DE/DX = 0.0 ! ! R6 R(2,9) 1.2205 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,5) 1.4102 -DE/DX = -0.0002 ! ! R9 R(4,16) 2.4232 -DE/DX = 0.0 ! ! R10 R(4,17) 2.5032 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R12 R(6,10) 2.4241 -DE/DX = 0.0 ! ! R13 R(6,12) 2.5047 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3942 -DE/DX = 0.0001 ! ! R15 R(10,12) 1.1022 -DE/DX = 0.0 ! ! R16 R(10,19) 1.4898 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0995 -DE/DX = 0.0 ! ! R18 R(11,14) 1.3968 -DE/DX = -0.0001 ! ! R19 R(14,15) 1.0995 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3943 -DE/DX = 0.0 ! ! R21 R(16,17) 1.1023 -DE/DX = 0.0 ! ! R22 R(16,18) 1.4896 -DE/DX = 0.0001 ! ! R23 R(18,19) 1.5225 -DE/DX = -0.0002 ! ! R24 R(18,22) 1.124 -DE/DX = 0.0 ! ! R25 R(18,23) 1.1262 -DE/DX = 0.0 ! ! R26 R(19,20) 1.124 -DE/DX = 0.0 ! ! R27 R(19,21) 1.1261 -DE/DX = 0.0 ! ! A1 A(3,1,7) 109.0519 -DE/DX = 0.0 ! ! A2 A(3,1,8) 134.8466 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.1013 -DE/DX = 0.0 ! ! A4 A(5,2,7) 109.0541 -DE/DX = 0.0 ! ! A5 A(5,2,9) 134.8453 -DE/DX = 0.0 ! ! A6 A(7,2,9) 116.1004 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.3935 -DE/DX = 0.0 ! ! A8 A(1,3,5) 106.9842 -DE/DX = 0.0 ! ! A9 A(4,3,5) 126.0063 -DE/DX = 0.0 ! ! A10 A(3,4,16) 63.58 -DE/DX = 0.0 ! ! A11 A(3,4,17) 80.4579 -DE/DX = 0.0 ! ! A12 A(2,5,3) 106.9823 -DE/DX = 0.0 ! ! A13 A(2,5,6) 120.3986 -DE/DX = 0.0 ! ! A14 A(3,5,6) 125.9905 -DE/DX = 0.0 ! ! A15 A(5,6,10) 63.5719 -DE/DX = 0.0 ! ! A16 A(5,6,12) 80.4214 -DE/DX = 0.0 ! ! A17 A(1,7,2) 107.9184 -DE/DX = 0.0 ! ! A18 A(6,10,11) 82.9651 -DE/DX = 0.0 ! ! A19 A(6,10,19) 126.153 -DE/DX = 0.0 ! ! A20 A(11,10,12) 120.4953 -DE/DX = 0.0 ! ! A21 A(11,10,19) 119.7134 -DE/DX = 0.0 ! ! A22 A(12,10,19) 115.8344 -DE/DX = 0.0 ! ! A23 A(10,11,13) 120.7761 -DE/DX = 0.0 ! ! A24 A(10,11,14) 118.1143 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.3864 -DE/DX = 0.0 ! ! A26 A(11,14,15) 120.3932 -DE/DX = 0.0 ! ! A27 A(11,14,16) 118.1202 -DE/DX = 0.0 ! ! A28 A(15,14,16) 120.7665 -DE/DX = 0.0 ! ! A29 A(4,16,14) 82.9943 -DE/DX = 0.0 ! ! A30 A(4,16,18) 126.2128 -DE/DX = 0.0 ! ! A31 A(14,16,17) 120.478 -DE/DX = 0.0 ! ! A32 A(14,16,18) 119.6823 -DE/DX = 0.0 ! ! A33 A(17,16,18) 115.8615 -DE/DX = 0.0 ! ! A34 A(16,18,19) 113.5152 -DE/DX = 0.0 ! ! A35 A(16,18,22) 110.2842 -DE/DX = 0.0 ! ! A36 A(16,18,23) 107.3019 -DE/DX = 0.0 ! ! A37 A(19,18,22) 110.0062 -DE/DX = 0.0 ! ! A38 A(19,18,23) 109.1483 -DE/DX = 0.0 ! ! A39 A(22,18,23) 106.2901 -DE/DX = 0.0 ! ! A40 A(10,19,18) 113.5054 -DE/DX = 0.0 ! ! A41 A(10,19,20) 110.2338 -DE/DX = 0.0 ! ! A42 A(10,19,21) 107.3223 -DE/DX = 0.0 ! ! A43 A(18,19,20) 110.025 -DE/DX = 0.0 ! ! A44 A(18,19,21) 109.1665 -DE/DX = 0.0 ! ! A45 A(20,19,21) 106.2946 -DE/DX = 0.0 ! ! D1 D(7,1,3,4) 153.6491 -DE/DX = 0.0 ! ! D2 D(7,1,3,5) 0.5533 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -26.1943 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -179.2901 -DE/DX = 0.0 ! ! D5 D(3,1,7,2) -0.9351 -DE/DX = 0.0 ! ! D6 D(8,1,7,2) 178.9413 -DE/DX = 0.0 ! ! D7 D(7,2,5,3) -0.6102 -DE/DX = 0.0 ! ! D8 D(7,2,5,6) -153.6776 -DE/DX = 0.0 ! ! D9 D(9,2,5,3) 179.1986 -DE/DX = 0.0 ! ! D10 D(9,2,5,6) 26.1312 -DE/DX = 0.0 ! ! D11 D(5,2,7,1) 0.9562 -DE/DX = 0.0 ! ! D12 D(9,2,7,1) -178.8929 -DE/DX = 0.0 ! ! D13 D(1,3,4,16) 100.8918 -DE/DX = 0.0 ! ! D14 D(1,3,4,17) 80.2766 -DE/DX = 0.0 ! ! D15 D(5,3,4,16) -111.4499 -DE/DX = 0.0 ! ! D16 D(5,3,4,17) -132.0652 -DE/DX = 0.0 ! ! D17 D(1,3,5,2) 0.0336 -DE/DX = 0.0 ! ! D18 D(1,3,5,6) 151.1625 -DE/DX = 0.0 ! ! D19 D(4,3,5,2) -151.1181 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) 0.0108 -DE/DX = 0.0 ! ! D21 D(3,4,16,14) 110.507 -DE/DX = 0.0 ! ! D22 D(3,4,16,18) -11.3893 -DE/DX = 0.0 ! ! D23 D(2,5,6,10) -100.9208 -DE/DX = 0.0 ! ! D24 D(2,5,6,12) -80.2976 -DE/DX = 0.0 ! ! D25 D(3,5,6,10) 111.4495 -DE/DX = 0.0 ! ! D26 D(3,5,6,12) 132.0727 -DE/DX = 0.0 ! ! D27 D(5,6,10,11) -110.5517 -DE/DX = 0.0 ! ! D28 D(5,6,10,19) 11.343 -DE/DX = 0.0 ! ! D29 D(6,10,11,13) -76.7652 -DE/DX = 0.0 ! ! D30 D(6,10,11,14) 93.5292 -DE/DX = 0.0 ! ! D31 D(12,10,11,13) -1.3355 -DE/DX = 0.0 ! ! D32 D(12,10,11,14) 168.9588 -DE/DX = 0.0 ! ! D33 D(19,10,11,13) 155.3569 -DE/DX = 0.0 ! ! D34 D(19,10,11,14) -34.3488 -DE/DX = 0.0 ! ! D35 D(6,10,19,18) -71.2206 -DE/DX = 0.0 ! ! D36 D(6,10,19,20) 52.7168 -DE/DX = 0.0 ! ! D37 D(6,10,19,21) 168.0702 -DE/DX = 0.0 ! ! D38 D(11,10,19,18) 32.8034 -DE/DX = 0.0 ! ! D39 D(11,10,19,20) 156.7408 -DE/DX = 0.0 ! ! D40 D(11,10,19,21) -87.9058 -DE/DX = 0.0 ! ! D41 D(12,10,19,18) -169.4555 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -45.5181 -DE/DX = 0.0 ! ! D43 D(12,10,19,21) 69.8353 -DE/DX = 0.0 ! ! D44 D(10,11,14,15) -170.3415 -DE/DX = 0.0 ! ! D45 D(10,11,14,16) 0.0114 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0078 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 170.345 -DE/DX = 0.0 ! ! D48 D(11,14,16,4) -93.5729 -DE/DX = 0.0 ! ! D49 D(11,14,16,17) -168.9756 -DE/DX = 0.0 ! ! D50 D(11,14,16,18) 34.3853 -DE/DX = 0.0 ! ! D51 D(15,14,16,4) 76.7424 -DE/DX = 0.0 ! ! D52 D(15,14,16,17) 1.3397 -DE/DX = 0.0 ! ! D53 D(15,14,16,18) -155.2994 -DE/DX = 0.0 ! ! D54 D(4,16,18,19) 71.1194 -DE/DX = 0.0 ! ! D55 D(4,16,18,22) -52.8394 -DE/DX = 0.0 ! ! D56 D(4,16,18,23) -168.2022 -DE/DX = 0.0 ! ! D57 D(14,16,18,19) -32.9653 -DE/DX = 0.0 ! ! D58 D(14,16,18,22) -156.9241 -DE/DX = 0.0 ! ! D59 D(14,16,18,23) 87.7131 -DE/DX = 0.0 ! ! D60 D(17,16,18,19) 169.3538 -DE/DX = 0.0 ! ! D61 D(17,16,18,22) 45.395 -DE/DX = 0.0 ! ! D62 D(17,16,18,23) -69.9678 -DE/DX = 0.0 ! ! D63 D(16,18,19,10) 0.1087 -DE/DX = 0.0 ! ! D64 D(16,18,19,20) -123.9422 -DE/DX = 0.0 ! ! D65 D(16,18,19,21) 119.7727 -DE/DX = 0.0 ! ! D66 D(22,18,19,10) 124.2185 -DE/DX = 0.0 ! ! D67 D(22,18,19,20) 0.1676 -DE/DX = 0.0 ! ! D68 D(22,18,19,21) -116.1175 -DE/DX = 0.0 ! ! D69 D(23,18,19,10) -119.5232 -DE/DX = 0.0 ! ! D70 D(23,18,19,20) 116.4259 -DE/DX = 0.0 ! ! D71 D(23,18,19,21) 0.1409 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214446 1.324432 1.139067 2 6 0 0.217205 1.323828 -1.140569 3 6 0 1.065888 0.183342 0.705664 4 1 0 1.870035 -0.181911 1.348893 5 6 0 1.067176 0.182665 -0.704571 6 1 0 1.872566 -0.183417 -1.345718 7 8 0 -0.290655 1.980884 -0.001536 8 8 0 -0.119021 1.788593 2.217514 9 8 0 -0.112918 1.787984 -2.220036 10 6 0 -0.182762 -1.468551 -1.355241 11 6 0 0.605396 -2.411854 -0.697354 12 1 0 -0.077346 -1.311028 -2.441059 13 1 0 1.327362 -3.027555 -1.252833 14 6 0 0.604748 -2.411081 0.699475 15 1 0 1.326058 -3.026216 1.256411 16 6 0 -0.184225 -1.467185 1.355762 17 1 0 -0.079730 -1.308947 2.441601 18 6 0 -1.484774 -1.050874 0.760660 19 6 0 -1.483665 -1.050204 -0.761818 20 1 0 -1.778155 -0.035962 -1.146478 21 1 0 -2.267721 -1.768571 -1.132426 22 1 0 -1.782819 -0.037738 1.145423 23 1 0 -2.267709 -1.771593 1.129168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279638 0.000000 3 C 1.488246 2.330139 0.000000 4 H 2.248125 3.346120 1.092614 0.000000 5 C 2.330188 1.488219 1.410236 2.234774 0.000000 6 H 3.346211 2.248131 2.234594 2.694613 1.092584 7 O 1.409622 1.409624 2.360403 3.342144 2.360414 8 O 1.220530 3.406725 2.503303 2.931506 3.539017 9 O 3.406702 1.220521 3.538952 4.533194 2.503259 10 C 3.765647 2.829035 2.921507 3.630669 2.170767 11 C 4.181521 3.781858 2.985893 3.280105 2.635303 12 H 4.455120 2.953050 3.666332 4.408054 2.560555 13 H 5.089160 4.492169 3.770137 3.893734 3.267078 14 C 3.781485 4.181566 2.635094 2.644220 2.985415 15 H 4.491946 5.089002 3.266844 2.897333 3.769534 16 C 2.828254 3.765975 2.170173 2.423214 2.921127 17 H 2.952595 4.455515 2.559852 2.503159 3.665883 18 C 2.944931 3.485773 2.834111 3.515090 3.190763 19 C 3.483653 2.944901 3.189884 4.056641 2.833731 20 H 3.323379 2.414649 3.401045 4.422383 2.887731 21 H 4.570285 3.967097 4.278024 5.078923 3.887405 22 H 2.417564 3.328621 2.890916 3.661356 3.404927 23 H 3.968194 4.572541 3.887672 4.438051 4.278222 6 7 8 9 10 6 H 0.000000 7 O 3.342238 0.000000 8 O 4.533416 2.233969 0.000000 9 O 2.931382 2.233952 4.437554 0.000000 10 C 2.424053 3.707123 4.835041 3.370129 0.000000 11 C 2.644244 4.536873 5.163816 4.524730 1.394212 12 H 2.504682 4.102860 5.595685 3.107088 1.102237 13 H 2.897411 5.410008 6.109878 5.118526 2.172891 14 C 3.279125 4.536796 4.523886 5.164372 2.393823 15 H 3.892461 5.409920 5.118042 6.110062 3.394639 16 C 3.629938 3.707124 3.368525 4.836067 2.711003 17 H 4.407047 4.103218 3.105883 5.596690 3.801591 18 C 4.057221 3.346403 3.471351 4.338854 2.519271 19 C 3.515188 3.344966 4.335602 3.472847 1.489803 20 H 3.659127 2.755216 4.171111 2.693014 2.154338 21 H 4.438489 4.387039 5.337830 4.298274 2.118186 22 H 4.425929 2.759874 2.693156 4.177098 3.295562 23 H 5.078311 4.389569 4.298405 5.341431 3.257472 11 12 13 14 15 11 C 0.000000 12 H 2.172201 0.000000 13 H 1.099490 2.516257 0.000000 14 C 1.396829 3.396810 2.171109 0.000000 15 H 2.171172 4.310764 2.509244 1.099480 0.000000 16 C 2.393990 3.801533 3.394763 1.394321 2.172878 17 H 3.396887 4.882661 4.310727 2.172145 2.515935 18 C 2.889098 3.507069 3.983658 2.493995 3.471098 19 C 2.494478 2.205813 3.471726 2.889434 3.984019 20 H 3.395275 2.488873 4.313372 3.837572 4.934737 21 H 2.976223 2.592221 3.811057 3.466952 4.494825 22 H 3.838727 4.170463 4.935976 3.395895 4.313749 23 H 3.464225 4.213826 4.491760 2.973986 3.808600 16 17 18 19 20 16 C 0.000000 17 H 1.102273 0.000000 18 C 1.489593 2.205972 0.000000 19 C 2.519238 3.507117 1.522478 0.000000 20 H 3.293967 4.168867 2.180205 1.124000 0.000000 21 H 3.259274 4.215712 2.170684 1.126120 1.800502 22 H 2.154777 2.489289 1.123974 2.179942 2.291907 23 H 2.117762 2.593024 1.126154 2.170473 2.903557 21 22 23 21 H 0.000000 22 H 2.901639 0.000000 23 H 2.261596 1.800454 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 1.424265 1.140323 0.238605 2 6 0 1.425839 -1.139314 0.238169 3 6 0 0.291786 0.704641 1.100317 4 1 0 -0.066361 1.346398 1.908825 5 6 0 0.292452 -0.705595 1.099631 6 1 0 -0.065300 -1.348215 1.907587 7 8 0 2.076930 0.001054 -0.274356 8 8 0 1.884196 2.219677 -0.097774 9 8 0 1.887834 -2.217875 -0.097895 10 6 0 -1.370036 -1.356100 -0.135361 11 6 0 -2.306373 -0.700217 0.662710 12 1 0 -1.210487 -2.441913 -0.032982 13 1 0 -2.914612 -1.257291 1.389754 14 6 0 -2.306925 0.696611 0.664016 15 1 0 -2.915653 1.251952 1.391960 16 6 0 -1.371242 1.354902 -0.133031 17 1 0 -1.213036 2.440745 -0.028531 18 6 0 -0.966835 0.762013 -1.438338 19 6 0 -0.964718 -0.760463 -1.439373 20 1 0 0.047022 -1.143742 -1.744095 21 1 0 -1.690206 -1.130665 -2.217039 22 1 0 0.043038 1.148161 -1.745524 23 1 0 -1.695361 1.130923 -2.213823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200445 0.8808801 0.6754156 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55554 -1.45665 -1.44458 -1.36912 -1.23233 Alpha occ. eigenvalues -- -1.19005 -1.18114 -0.97165 -0.89239 -0.86943 Alpha occ. eigenvalues -- -0.83229 -0.81026 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63205 -0.59049 -0.58327 -0.57025 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54276 -0.52984 -0.52321 Alpha occ. eigenvalues -- -0.48018 -0.46967 -0.45540 -0.45530 -0.44541 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36668 -0.34276 Alpha virt. eigenvalues -- -0.04046 -0.02011 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10605 0.11566 0.11886 Alpha virt. eigenvalues -- 0.12350 0.12756 0.13250 0.13829 0.14305 Alpha virt. eigenvalues -- 0.14673 0.14741 0.15450 0.15536 0.15770 Alpha virt. eigenvalues -- 0.15897 0.16387 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.677313 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205036 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829360 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205266 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829363 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264538 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263262 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263247 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080711 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148947 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861912 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859921 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.148938 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859936 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080786 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861894 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151536 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.151528 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892539 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.897064 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892457 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897126 Mulliken charges: 1 1 C 0.322679 2 C 0.322687 3 C -0.205036 4 H 0.170640 5 C -0.205266 6 H 0.170637 7 O -0.264538 8 O -0.263262 9 O -0.263247 10 C -0.080711 11 C -0.148947 12 H 0.138088 13 H 0.140079 14 C -0.148938 15 H 0.140064 16 C -0.080786 17 H 0.138106 18 C -0.151536 19 C -0.151528 20 H 0.107461 21 H 0.102936 22 H 0.107543 23 H 0.102874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322679 2 C 0.322687 3 C -0.034395 5 C -0.034629 7 O -0.264538 8 O -0.263262 9 O -0.263247 10 C 0.057377 11 C -0.008869 14 C -0.008874 16 C 0.057320 18 C 0.058881 19 C 0.058869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2712 Y= -0.0026 Z= 1.7791 Tot= 5.5633 N-N= 4.705590052265D+02 E-N=-8.432698523430D+02 KE=-4.715037512690D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RAM1|ZDO|C10H10O3|IPM12|01-Dec-2014 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.2144463533,1.3244315518,1.139 0670606|C,0.2172052775,1.3238280064,-1.1405688106|C,1.0658878292,0.183 3417443,0.7056644058|H,1.8700350899,-0.1819105336,1.3488934668|C,1.067 1757339,0.182665331,-0.7045707172|H,1.8725661572,-0.1834171725,-1.3457 181691|O,-0.2906554952,1.9808839413,-0.0015361606|O,-0.1190206937,1.78 85928708,2.2175139399|O,-0.1129175005,1.7879844898,-2.2200358452|C,-0. 1827617337,-1.4685509578,-1.3552406044|C,0.6053960591,-2.4118542753,-0 .6973542433|H,-0.0773457159,-1.3110283779,-2.4410586459|H,1.3273623093 ,-3.0275545852,-1.2528330023|C,0.6047479856,-2.4110810581,0.6994746046 |H,1.326057578,-3.0262156844,1.2564105939|C,-0.1842254485,-1.467185397 2,1.3557619735|H,-0.0797304556,-1.3089468019,2.4416011557|C,-1.4847740 032,-1.0508736038,0.7606598569|C,-1.4836646575,-1.0502044721,-0.761817 7281|H,-1.7781553131,-0.0359620016,-1.1464780025|H,-2.2677207716,-1.76 85714744,-1.1324261828|H,-1.7828189023,-0.0377382737,1.1454232241|H,-2 .2677093966,-1.7715926958,1.1291678302||Version=EM64W-G09RevD.01|State =1-A|HF=-0.0504195|RMSD=3.770e-009|RMSF=6.935e-005|Dipole=0.6800742,-2 .0804453,0.0019054|PG=C01 [X(C10H10O3)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 01 16:03:40 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2144463533,1.3244315518,1.1390670606 C,0,0.2172052775,1.3238280064,-1.1405688106 C,0,1.0658878292,0.1833417443,0.7056644058 H,0,1.8700350899,-0.1819105336,1.3488934668 C,0,1.0671757339,0.182665331,-0.7045707172 H,0,1.8725661572,-0.1834171725,-1.3457181691 O,0,-0.2906554952,1.9808839413,-0.0015361606 O,0,-0.1190206937,1.7885928708,2.2175139399 O,0,-0.1129175005,1.7879844898,-2.2200358452 C,0,-0.1827617337,-1.4685509578,-1.3552406044 C,0,0.6053960591,-2.4118542753,-0.6973542433 H,0,-0.0773457159,-1.3110283779,-2.4410586459 H,0,1.3273623093,-3.0275545852,-1.2528330023 C,0,0.6047479856,-2.4110810581,0.6994746046 H,0,1.326057578,-3.0262156844,1.2564105939 C,0,-0.1842254485,-1.4671853972,1.3557619735 H,0,-0.0797304556,-1.3089468019,2.4416011557 C,0,-1.4847740032,-1.0508736038,0.7606598569 C,0,-1.4836646575,-1.0502044721,-0.7618177281 H,0,-1.7781553131,-0.0359620016,-1.1464780025 H,0,-2.2677207716,-1.7685714744,-1.1324261828 H,0,-1.7828189023,-0.0377382737,1.1454232241 H,0,-2.2677093966,-1.7715926958,1.1291678302 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4882 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4882 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4096 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.2205 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.4102 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.4232 calculate D2E/DX2 analytically ! ! R10 R(4,17) 2.5032 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(6,10) 2.4241 calculate D2E/DX2 analytically ! ! R13 R(6,12) 2.5047 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3942 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.1022 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.4898 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0995 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.3968 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0995 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3943 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1023 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.4896 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.5225 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.124 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.1262 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.124 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(3,1,7) 109.0519 calculate D2E/DX2 analytically ! ! A2 A(3,1,8) 134.8466 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 116.1013 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 109.0541 calculate D2E/DX2 analytically ! ! A5 A(5,2,9) 134.8453 calculate D2E/DX2 analytically ! ! A6 A(7,2,9) 116.1004 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.3935 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 106.9842 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 126.0063 calculate D2E/DX2 analytically ! ! A10 A(3,4,16) 63.58 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 80.4579 calculate D2E/DX2 analytically ! ! A12 A(2,5,3) 106.9823 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 120.3986 calculate D2E/DX2 analytically ! ! A14 A(3,5,6) 125.9905 calculate D2E/DX2 analytically ! ! A15 A(5,6,10) 63.5719 calculate D2E/DX2 analytically ! ! A16 A(5,6,12) 80.4214 calculate D2E/DX2 analytically ! ! A17 A(1,7,2) 107.9184 calculate D2E/DX2 analytically ! ! A18 A(6,10,11) 82.9651 calculate D2E/DX2 analytically ! ! A19 A(6,10,19) 126.153 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 120.4953 calculate D2E/DX2 analytically ! ! A21 A(11,10,19) 119.7134 calculate D2E/DX2 analytically ! ! A22 A(12,10,19) 115.8344 calculate D2E/DX2 analytically ! ! A23 A(10,11,13) 120.7761 calculate D2E/DX2 analytically ! ! A24 A(10,11,14) 118.1143 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.3864 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 120.3932 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 118.1202 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 120.7665 calculate D2E/DX2 analytically ! ! A29 A(4,16,14) 82.9943 calculate D2E/DX2 analytically ! ! A30 A(4,16,18) 126.2128 calculate D2E/DX2 analytically ! ! A31 A(14,16,17) 120.478 calculate D2E/DX2 analytically ! ! A32 A(14,16,18) 119.6823 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 115.8615 calculate D2E/DX2 analytically ! ! A34 A(16,18,19) 113.5152 calculate D2E/DX2 analytically ! ! A35 A(16,18,22) 110.2842 calculate D2E/DX2 analytically ! ! A36 A(16,18,23) 107.3019 calculate D2E/DX2 analytically ! ! A37 A(19,18,22) 110.0062 calculate D2E/DX2 analytically ! ! A38 A(19,18,23) 109.1483 calculate D2E/DX2 analytically ! ! A39 A(22,18,23) 106.2901 calculate D2E/DX2 analytically ! ! A40 A(10,19,18) 113.5054 calculate D2E/DX2 analytically ! ! A41 A(10,19,20) 110.2338 calculate D2E/DX2 analytically ! ! A42 A(10,19,21) 107.3223 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 110.025 calculate D2E/DX2 analytically ! ! A44 A(18,19,21) 109.1665 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 106.2946 calculate D2E/DX2 analytically ! ! D1 D(7,1,3,4) 153.6491 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,5) 0.5533 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -26.1943 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -179.2901 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,2) -0.9351 calculate D2E/DX2 analytically ! ! D6 D(8,1,7,2) 178.9413 calculate D2E/DX2 analytically ! ! D7 D(7,2,5,3) -0.6102 calculate D2E/DX2 analytically ! ! D8 D(7,2,5,6) -153.6776 calculate D2E/DX2 analytically ! ! D9 D(9,2,5,3) 179.1986 calculate D2E/DX2 analytically ! ! D10 D(9,2,5,6) 26.1312 calculate D2E/DX2 analytically ! ! D11 D(5,2,7,1) 0.9562 calculate D2E/DX2 analytically ! ! D12 D(9,2,7,1) -178.8929 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,16) 100.8918 calculate D2E/DX2 analytically ! ! D14 D(1,3,4,17) 80.2766 calculate D2E/DX2 analytically ! ! D15 D(5,3,4,16) -111.4499 calculate D2E/DX2 analytically ! ! D16 D(5,3,4,17) -132.0652 calculate D2E/DX2 analytically ! ! D17 D(1,3,5,2) 0.0336 calculate D2E/DX2 analytically ! ! D18 D(1,3,5,6) 151.1625 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,2) -151.1181 calculate D2E/DX2 analytically ! ! D20 D(4,3,5,6) 0.0108 calculate D2E/DX2 analytically ! ! D21 D(3,4,16,14) 110.507 calculate D2E/DX2 analytically ! ! D22 D(3,4,16,18) -11.3893 calculate D2E/DX2 analytically ! ! D23 D(2,5,6,10) -100.9208 calculate D2E/DX2 analytically ! ! D24 D(2,5,6,12) -80.2976 calculate D2E/DX2 analytically ! ! D25 D(3,5,6,10) 111.4495 calculate D2E/DX2 analytically ! ! D26 D(3,5,6,12) 132.0727 calculate D2E/DX2 analytically ! ! D27 D(5,6,10,11) -110.5517 calculate D2E/DX2 analytically ! ! D28 D(5,6,10,19) 11.343 calculate D2E/DX2 analytically ! ! D29 D(6,10,11,13) -76.7652 calculate D2E/DX2 analytically ! ! D30 D(6,10,11,14) 93.5292 calculate D2E/DX2 analytically ! ! D31 D(12,10,11,13) -1.3355 calculate D2E/DX2 analytically ! ! D32 D(12,10,11,14) 168.9588 calculate D2E/DX2 analytically ! ! D33 D(19,10,11,13) 155.3569 calculate D2E/DX2 analytically ! ! D34 D(19,10,11,14) -34.3488 calculate D2E/DX2 analytically ! ! D35 D(6,10,19,18) -71.2206 calculate D2E/DX2 analytically ! ! D36 D(6,10,19,20) 52.7168 calculate D2E/DX2 analytically ! ! D37 D(6,10,19,21) 168.0702 calculate D2E/DX2 analytically ! ! D38 D(11,10,19,18) 32.8034 calculate D2E/DX2 analytically ! ! D39 D(11,10,19,20) 156.7408 calculate D2E/DX2 analytically ! ! D40 D(11,10,19,21) -87.9058 calculate D2E/DX2 analytically ! ! D41 D(12,10,19,18) -169.4555 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -45.5181 calculate D2E/DX2 analytically ! ! D43 D(12,10,19,21) 69.8353 calculate D2E/DX2 analytically ! ! D44 D(10,11,14,15) -170.3415 calculate D2E/DX2 analytically ! ! D45 D(10,11,14,16) 0.0114 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0078 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 170.345 calculate D2E/DX2 analytically ! ! D48 D(11,14,16,4) -93.5729 calculate D2E/DX2 analytically ! ! D49 D(11,14,16,17) -168.9756 calculate D2E/DX2 analytically ! ! D50 D(11,14,16,18) 34.3853 calculate D2E/DX2 analytically ! ! D51 D(15,14,16,4) 76.7424 calculate D2E/DX2 analytically ! ! D52 D(15,14,16,17) 1.3397 calculate D2E/DX2 analytically ! ! D53 D(15,14,16,18) -155.2994 calculate D2E/DX2 analytically ! ! D54 D(4,16,18,19) 71.1194 calculate D2E/DX2 analytically ! ! D55 D(4,16,18,22) -52.8394 calculate D2E/DX2 analytically ! ! D56 D(4,16,18,23) -168.2022 calculate D2E/DX2 analytically ! ! D57 D(14,16,18,19) -32.9653 calculate D2E/DX2 analytically ! ! D58 D(14,16,18,22) -156.9241 calculate D2E/DX2 analytically ! ! D59 D(14,16,18,23) 87.7131 calculate D2E/DX2 analytically ! ! D60 D(17,16,18,19) 169.3538 calculate D2E/DX2 analytically ! ! D61 D(17,16,18,22) 45.395 calculate D2E/DX2 analytically ! ! D62 D(17,16,18,23) -69.9678 calculate D2E/DX2 analytically ! ! D63 D(16,18,19,10) 0.1087 calculate D2E/DX2 analytically ! ! D64 D(16,18,19,20) -123.9422 calculate D2E/DX2 analytically ! ! D65 D(16,18,19,21) 119.7727 calculate D2E/DX2 analytically ! ! D66 D(22,18,19,10) 124.2185 calculate D2E/DX2 analytically ! ! D67 D(22,18,19,20) 0.1676 calculate D2E/DX2 analytically ! ! D68 D(22,18,19,21) -116.1175 calculate D2E/DX2 analytically ! ! D69 D(23,18,19,10) -119.5232 calculate D2E/DX2 analytically ! ! D70 D(23,18,19,20) 116.4259 calculate D2E/DX2 analytically ! ! D71 D(23,18,19,21) 0.1409 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214446 1.324432 1.139067 2 6 0 0.217205 1.323828 -1.140569 3 6 0 1.065888 0.183342 0.705664 4 1 0 1.870035 -0.181911 1.348893 5 6 0 1.067176 0.182665 -0.704571 6 1 0 1.872566 -0.183417 -1.345718 7 8 0 -0.290655 1.980884 -0.001536 8 8 0 -0.119021 1.788593 2.217514 9 8 0 -0.112918 1.787984 -2.220036 10 6 0 -0.182762 -1.468551 -1.355241 11 6 0 0.605396 -2.411854 -0.697354 12 1 0 -0.077346 -1.311028 -2.441059 13 1 0 1.327362 -3.027555 -1.252833 14 6 0 0.604748 -2.411081 0.699475 15 1 0 1.326058 -3.026216 1.256411 16 6 0 -0.184225 -1.467185 1.355762 17 1 0 -0.079730 -1.308947 2.441601 18 6 0 -1.484774 -1.050874 0.760660 19 6 0 -1.483665 -1.050204 -0.761818 20 1 0 -1.778155 -0.035962 -1.146478 21 1 0 -2.267721 -1.768571 -1.132426 22 1 0 -1.782819 -0.037738 1.145423 23 1 0 -2.267709 -1.771593 1.129168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279638 0.000000 3 C 1.488246 2.330139 0.000000 4 H 2.248125 3.346120 1.092614 0.000000 5 C 2.330188 1.488219 1.410236 2.234774 0.000000 6 H 3.346211 2.248131 2.234594 2.694613 1.092584 7 O 1.409622 1.409624 2.360403 3.342144 2.360414 8 O 1.220530 3.406725 2.503303 2.931506 3.539017 9 O 3.406702 1.220521 3.538952 4.533194 2.503259 10 C 3.765647 2.829035 2.921507 3.630669 2.170767 11 C 4.181521 3.781858 2.985893 3.280105 2.635303 12 H 4.455120 2.953050 3.666332 4.408054 2.560555 13 H 5.089160 4.492169 3.770137 3.893734 3.267078 14 C 3.781485 4.181566 2.635094 2.644220 2.985415 15 H 4.491946 5.089002 3.266844 2.897333 3.769534 16 C 2.828254 3.765975 2.170173 2.423214 2.921127 17 H 2.952595 4.455515 2.559852 2.503159 3.665883 18 C 2.944931 3.485773 2.834111 3.515090 3.190763 19 C 3.483653 2.944901 3.189884 4.056641 2.833731 20 H 3.323379 2.414649 3.401045 4.422383 2.887731 21 H 4.570285 3.967097 4.278024 5.078923 3.887405 22 H 2.417564 3.328621 2.890916 3.661356 3.404927 23 H 3.968194 4.572541 3.887672 4.438051 4.278222 6 7 8 9 10 6 H 0.000000 7 O 3.342238 0.000000 8 O 4.533416 2.233969 0.000000 9 O 2.931382 2.233952 4.437554 0.000000 10 C 2.424053 3.707123 4.835041 3.370129 0.000000 11 C 2.644244 4.536873 5.163816 4.524730 1.394212 12 H 2.504682 4.102860 5.595685 3.107088 1.102237 13 H 2.897411 5.410008 6.109878 5.118526 2.172891 14 C 3.279125 4.536796 4.523886 5.164372 2.393823 15 H 3.892461 5.409920 5.118042 6.110062 3.394639 16 C 3.629938 3.707124 3.368525 4.836067 2.711003 17 H 4.407047 4.103218 3.105883 5.596690 3.801591 18 C 4.057221 3.346403 3.471351 4.338854 2.519271 19 C 3.515188 3.344966 4.335602 3.472847 1.489803 20 H 3.659127 2.755216 4.171111 2.693014 2.154338 21 H 4.438489 4.387039 5.337830 4.298274 2.118186 22 H 4.425929 2.759874 2.693156 4.177098 3.295562 23 H 5.078311 4.389569 4.298405 5.341431 3.257472 11 12 13 14 15 11 C 0.000000 12 H 2.172201 0.000000 13 H 1.099490 2.516257 0.000000 14 C 1.396829 3.396810 2.171109 0.000000 15 H 2.171172 4.310764 2.509244 1.099480 0.000000 16 C 2.393990 3.801533 3.394763 1.394321 2.172878 17 H 3.396887 4.882661 4.310727 2.172145 2.515935 18 C 2.889098 3.507069 3.983658 2.493995 3.471098 19 C 2.494478 2.205813 3.471726 2.889434 3.984019 20 H 3.395275 2.488873 4.313372 3.837572 4.934737 21 H 2.976223 2.592221 3.811057 3.466952 4.494825 22 H 3.838727 4.170463 4.935976 3.395895 4.313749 23 H 3.464225 4.213826 4.491760 2.973986 3.808600 16 17 18 19 20 16 C 0.000000 17 H 1.102273 0.000000 18 C 1.489593 2.205972 0.000000 19 C 2.519238 3.507117 1.522478 0.000000 20 H 3.293967 4.168867 2.180205 1.124000 0.000000 21 H 3.259274 4.215712 2.170684 1.126120 1.800502 22 H 2.154777 2.489289 1.123974 2.179942 2.291907 23 H 2.117762 2.593024 1.126154 2.170473 2.903557 21 22 23 21 H 0.000000 22 H 2.901639 0.000000 23 H 2.261596 1.800454 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 1.424265 1.140323 0.238605 2 6 0 1.425839 -1.139314 0.238169 3 6 0 0.291786 0.704641 1.100317 4 1 0 -0.066361 1.346398 1.908825 5 6 0 0.292452 -0.705595 1.099631 6 1 0 -0.065300 -1.348215 1.907587 7 8 0 2.076930 0.001054 -0.274356 8 8 0 1.884196 2.219677 -0.097774 9 8 0 1.887834 -2.217875 -0.097895 10 6 0 -1.370036 -1.356100 -0.135361 11 6 0 -2.306373 -0.700217 0.662710 12 1 0 -1.210487 -2.441913 -0.032982 13 1 0 -2.914612 -1.257291 1.389754 14 6 0 -2.306925 0.696611 0.664016 15 1 0 -2.915653 1.251952 1.391960 16 6 0 -1.371242 1.354902 -0.133031 17 1 0 -1.213036 2.440745 -0.028531 18 6 0 -0.966835 0.762013 -1.438338 19 6 0 -0.964718 -0.760463 -1.439373 20 1 0 0.047022 -1.143742 -1.744095 21 1 0 -1.690206 -1.130665 -2.217039 22 1 0 0.043038 1.148161 -1.745524 23 1 0 -1.695361 1.130923 -2.213823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200445 0.8808801 0.6754156 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5590052265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ipm12\Desktop\Scratch\monday\diels alder iii exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504194519128E-01 A.U. after 2 cycles NFock= 1 Conv=0.74D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.80D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.69D-09 Max=1.10D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55554 -1.45665 -1.44458 -1.36912 -1.23233 Alpha occ. eigenvalues -- -1.19005 -1.18114 -0.97165 -0.89239 -0.86943 Alpha occ. eigenvalues -- -0.83229 -0.81026 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63205 -0.59049 -0.58327 -0.57025 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54276 -0.52984 -0.52321 Alpha occ. eigenvalues -- -0.48018 -0.46967 -0.45540 -0.45530 -0.44541 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36668 -0.34276 Alpha virt. eigenvalues -- -0.04046 -0.02011 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10605 0.11566 0.11886 Alpha virt. eigenvalues -- 0.12350 0.12756 0.13250 0.13829 0.14305 Alpha virt. eigenvalues -- 0.14673 0.14741 0.15450 0.15536 0.15770 Alpha virt. eigenvalues -- 0.15897 0.16387 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.677313 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205036 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829360 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205266 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829363 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264538 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263262 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263247 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080711 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148947 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861912 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859921 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.148938 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859936 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080786 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861894 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151536 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.151528 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892539 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.897064 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892457 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897126 Mulliken charges: 1 1 C 0.322679 2 C 0.322687 3 C -0.205036 4 H 0.170640 5 C -0.205266 6 H 0.170637 7 O -0.264538 8 O -0.263262 9 O -0.263247 10 C -0.080711 11 C -0.148947 12 H 0.138088 13 H 0.140079 14 C -0.148938 15 H 0.140064 16 C -0.080786 17 H 0.138106 18 C -0.151536 19 C -0.151528 20 H 0.107461 21 H 0.102936 22 H 0.107543 23 H 0.102874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322679 2 C 0.322687 3 C -0.034395 5 C -0.034629 7 O -0.264538 8 O -0.263262 9 O -0.263247 10 C 0.057377 11 C -0.008869 14 C -0.008874 16 C 0.057320 18 C 0.058881 19 C 0.058869 APT charges: 1 1 C 1.154730 2 C 1.155183 3 C -0.135618 4 H 0.094470 5 C -0.136310 6 H 0.094482 7 O -0.819584 8 O -0.718082 9 O -0.718261 10 C -0.119308 11 C -0.157264 12 H 0.098324 13 H 0.140659 14 C -0.156883 15 H 0.140645 16 C -0.119800 17 H 0.098399 18 C -0.063154 19 C -0.063128 20 H 0.057051 21 H 0.058181 22 H 0.057167 23 H 0.058082 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.154730 2 C 1.155183 3 C -0.041148 5 C -0.041828 7 O -0.819584 8 O -0.718082 9 O -0.718261 10 C -0.020984 11 C -0.016605 14 C -0.016238 16 C -0.021401 18 C 0.052095 19 C 0.052104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2712 Y= -0.0026 Z= 1.7791 Tot= 5.5633 N-N= 4.705590052265D+02 E-N=-8.432698523487D+02 KE=-4.715037512682D+01 Exact polarizability: 112.804 -0.025 122.744 -7.074 0.013 70.261 Approx polarizability: 87.608 -0.035 117.876 -8.112 0.019 51.673 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.0178 -2.8014 -0.1416 -0.0046 0.4946 3.3018 Low frequencies --- 4.2855 60.9960 123.8493 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3392106 16.5076809 8.9896484 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.0178 60.9958 123.8492 Red. masses -- 7.0439 4.4934 7.1623 Frc consts -- 2.7365 0.0098 0.0647 IR Inten -- 96.9532 0.5527 0.0417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 0.04 0.09 -0.11 -0.07 0.00 2 6 -0.02 0.00 0.01 0.00 0.04 -0.09 0.11 -0.07 0.00 3 6 -0.25 0.13 -0.23 -0.01 -0.03 0.03 -0.01 -0.18 0.06 4 1 0.28 -0.12 0.21 -0.07 -0.07 0.04 0.00 -0.26 0.13 5 6 -0.25 -0.13 -0.23 0.01 -0.03 -0.03 0.01 -0.18 -0.06 6 1 0.28 0.12 0.21 0.07 -0.07 -0.04 0.00 -0.26 -0.13 7 8 -0.01 0.00 0.03 0.00 0.08 0.00 0.00 0.00 0.00 8 8 0.01 0.00 0.00 0.01 0.07 0.19 -0.33 -0.01 -0.11 9 8 0.01 0.00 0.00 -0.01 0.07 -0.19 0.33 -0.01 0.11 10 6 0.32 0.07 0.16 -0.09 -0.04 0.12 -0.15 0.06 -0.03 11 6 -0.05 0.09 0.05 -0.04 0.10 0.07 -0.08 0.15 -0.02 12 1 0.04 0.02 0.05 -0.16 -0.04 0.22 -0.30 0.04 -0.05 13 1 -0.18 -0.05 -0.18 -0.07 0.20 0.13 -0.15 0.21 -0.04 14 6 -0.05 -0.09 0.05 0.04 0.10 -0.07 0.08 0.15 0.02 15 1 -0.18 0.05 -0.18 0.07 0.20 -0.13 0.15 0.21 0.04 16 6 0.32 -0.07 0.16 0.10 -0.04 -0.12 0.15 0.06 0.03 17 1 0.04 -0.02 0.05 0.16 -0.04 -0.22 0.30 0.04 0.05 18 6 0.00 0.00 0.00 0.10 -0.18 -0.05 0.04 0.04 0.00 19 6 0.00 0.00 0.00 -0.09 -0.18 0.05 -0.05 0.04 0.00 20 1 -0.02 0.01 -0.08 -0.16 -0.33 0.02 -0.05 -0.02 0.06 21 1 -0.07 -0.03 0.08 -0.19 -0.15 0.12 -0.02 0.09 -0.05 22 1 -0.02 -0.01 -0.08 0.16 -0.33 -0.02 0.05 -0.02 -0.06 23 1 -0.07 0.03 0.08 0.19 -0.15 -0.12 0.02 0.09 0.05 4 5 6 A A A Frequencies -- 139.1950 167.5054 219.0984 Red. masses -- 8.3706 14.3880 4.4498 Frc consts -- 0.0956 0.2379 0.1259 IR Inten -- 4.1539 0.3635 0.2186 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 2 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 3 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 4 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 5 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 6 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 7 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 8 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 9 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 10 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.20 -0.11 -0.15 11 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.09 -0.09 -0.07 12 1 -0.18 -0.01 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 13 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 14 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 15 1 -0.04 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 16 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.16 17 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 18 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 19 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.09 20 1 -0.24 0.01 -0.05 -0.09 0.00 0.01 -0.21 -0.20 -0.15 21 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 22 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 23 1 -0.26 0.00 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 7 8 9 A A A Frequencies -- 234.6413 258.0574 359.3807 Red. masses -- 3.8326 1.9076 3.0031 Frc consts -- 0.1243 0.0748 0.2285 IR Inten -- 3.3495 0.1323 2.8037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 0.06 2 6 -0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 0.05 3 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 0.09 0.00 0.14 4 1 -0.04 0.00 0.02 0.04 0.01 0.01 0.08 0.01 0.12 5 6 -0.04 0.00 0.02 0.01 0.01 0.01 0.09 0.00 0.13 6 1 -0.05 0.00 0.02 -0.04 0.01 -0.01 0.08 -0.01 0.12 7 8 -0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 -0.01 8 8 -0.06 0.02 0.07 0.03 0.01 0.03 0.03 -0.02 -0.03 9 8 -0.06 -0.02 0.07 -0.02 0.01 -0.03 0.03 0.02 -0.03 10 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 0.10 0.03 0.04 11 6 0.22 0.00 0.08 -0.07 0.02 -0.06 -0.08 0.00 -0.12 12 1 0.09 0.00 -0.14 -0.15 -0.03 -0.02 0.23 0.06 0.12 13 1 0.38 0.00 0.22 -0.16 0.03 -0.13 -0.20 -0.01 -0.24 14 6 0.22 0.00 0.08 0.07 0.02 0.05 -0.08 0.00 -0.12 15 1 0.39 0.00 0.22 0.16 0.03 0.12 -0.20 0.01 -0.24 16 6 0.07 0.00 -0.09 0.09 -0.03 0.03 0.10 -0.03 0.04 17 1 0.09 0.00 -0.13 0.15 -0.03 0.02 0.23 -0.06 0.12 18 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.03 -0.14 0.00 -0.05 19 6 -0.12 0.00 -0.16 0.13 -0.04 0.04 -0.14 0.00 -0.05 20 1 -0.15 0.01 -0.26 0.27 0.11 0.29 -0.20 0.00 -0.24 21 1 -0.22 -0.02 -0.06 0.41 -0.20 -0.14 -0.33 -0.01 0.12 22 1 -0.16 -0.01 -0.27 -0.27 0.11 -0.28 -0.20 0.00 -0.24 23 1 -0.23 0.01 -0.05 -0.40 -0.21 0.14 -0.33 0.01 0.12 10 11 12 A A A Frequencies -- 390.5921 446.6885 500.7760 Red. masses -- 11.0372 7.0409 2.1239 Frc consts -- 0.9921 0.8277 0.3138 IR Inten -- 19.5930 0.0291 0.0490 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 -0.12 0.13 0.07 0.26 0.01 0.02 0.04 2 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 3 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 4 1 0.20 0.02 -0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 5 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 6 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 7 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 8 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 9 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 10 6 0.04 0.01 0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 11 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 12 1 0.12 0.03 0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.09 13 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 14 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 15 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 16 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 17 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 18 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 19 6 -0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 20 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 21 1 -0.10 0.01 0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 22 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 23 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 13 14 15 A A A Frequencies -- 554.9318 581.9000 601.4818 Red. masses -- 6.2316 5.5745 5.5625 Frc consts -- 1.1306 1.1121 1.1857 IR Inten -- 17.4557 0.4722 1.3404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.13 0.06 -0.08 0.01 -0.03 0.09 0.00 0.09 2 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 3 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 0.04 0.01 0.04 4 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 5 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 6 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 7 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 8 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 9 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 10 6 -0.01 0.00 0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 11 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 12 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 13 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 14 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 15 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 16 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 17 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 18 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 19 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 20 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 21 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 22 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 23 1 0.05 0.05 -0.07 0.00 -0.14 0.19 0.22 0.13 -0.24 16 17 18 A A A Frequencies -- 674.1993 698.0901 734.5690 Red. masses -- 6.7827 12.1765 6.0636 Frc consts -- 1.8165 3.4962 1.9277 IR Inten -- 9.2577 0.8795 4.8251 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.03 0.33 -0.06 0.39 -0.05 0.09 -0.06 0.30 2 6 0.27 -0.03 0.32 -0.05 -0.39 -0.05 -0.09 -0.06 -0.30 3 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 4 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 5 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 6 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 0.42 0.22 0.16 7 8 -0.13 0.00 -0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 8 8 -0.05 0.05 -0.08 0.13 0.38 -0.07 -0.09 -0.11 -0.02 9 8 -0.05 -0.05 -0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 10 6 -0.02 -0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 11 6 0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 0.12 0.04 0.10 13 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 14 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 15 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 16 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 17 1 -0.23 0.17 -0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 18 6 -0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 19 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 20 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 21 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 22 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 23 1 0.05 0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 19 20 21 A A A Frequencies -- 771.5157 802.2874 819.7386 Red. masses -- 5.8253 1.1455 1.2139 Frc consts -- 2.0429 0.4344 0.4806 IR Inten -- 7.5666 72.1010 0.3768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 2 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 3 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 4 1 0.23 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 5 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 6 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 7 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 11 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 12 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 13 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 14 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 15 1 0.00 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.02 -0.04 16 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 17 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 18 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 19 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 20 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.14 0.27 0.31 21 1 0.05 -0.01 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 22 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 23 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.31 0.26 -0.24 22 23 24 A A A Frequencies -- 877.5580 891.8962 971.1013 Red. masses -- 1.5093 1.1532 1.4855 Frc consts -- 0.6848 0.5405 0.8254 IR Inten -- 1.2885 13.6377 1.0246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 2 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 3 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 4 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.40 0.16 -0.32 5 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 6 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.33 7 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 11 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 12 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.17 0.01 -0.14 13 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 14 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 15 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 16 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 17 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.00 0.15 18 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 19 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 20 1 -0.03 0.03 -0.11 -0.03 -0.08 -0.07 0.02 -0.02 0.05 21 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.19 22 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 23 1 0.13 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 25 26 27 A A A Frequencies -- 976.7110 984.8349 996.8348 Red. masses -- 1.3225 1.4601 2.0532 Frc consts -- 0.7433 0.8344 1.2021 IR Inten -- 0.0541 2.7284 0.1072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 2 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 3 6 0.01 0.00 0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 4 1 -0.27 0.17 -0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 5 6 0.01 0.00 0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 6 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 7 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.07 0.04 0.03 0.01 0.01 0.01 0.02 0.14 0.01 11 6 -0.02 0.00 -0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 12 1 -0.37 -0.05 -0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 13 1 0.20 0.00 0.13 0.41 0.04 0.39 0.02 -0.11 0.11 14 6 -0.02 -0.01 -0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 15 1 0.21 0.00 0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 16 6 0.07 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 17 1 -0.36 0.06 -0.27 0.15 -0.03 0.07 0.34 0.05 0.29 18 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 19 6 -0.03 0.03 0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 20 1 0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 21 1 0.03 -0.15 0.06 -0.03 0.00 0.04 -0.08 -0.14 0.13 22 1 0.04 -0.17 0.05 0.00 0.00 0.04 0.02 -0.11 0.18 23 1 0.03 0.15 0.07 0.03 0.01 -0.04 0.08 -0.14 -0.13 28 29 30 A A A Frequencies -- 1059.1906 1063.4613 1069.0328 Red. masses -- 1.6388 2.0755 2.1185 Frc consts -- 1.0832 1.3830 1.4265 IR Inten -- 0.0540 1.9193 19.0717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 2 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.03 -0.03 -0.05 3 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 4 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 5 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 6 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 7 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 8 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 9 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 10 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 11 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 12 1 -0.17 -0.03 -0.17 -0.31 -0.08 0.41 0.06 0.00 0.06 13 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 14 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 15 1 -0.13 -0.15 0.07 -0.06 -0.15 0.09 0.08 0.08 -0.02 16 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 17 1 0.16 -0.03 0.17 -0.31 0.08 0.41 -0.06 0.00 -0.06 18 6 0.13 0.00 -0.02 0.03 0.15 -0.12 -0.03 0.00 0.02 19 6 -0.13 0.00 0.02 0.03 -0.15 -0.12 0.03 0.00 -0.02 20 1 -0.01 -0.11 0.45 0.02 -0.17 -0.08 0.01 0.07 -0.14 21 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.04 0.02 22 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 23 1 -0.21 -0.04 0.24 0.04 0.19 -0.08 0.03 0.03 -0.02 31 32 33 A A A Frequencies -- 1095.9640 1099.5124 1101.9392 Red. masses -- 1.1780 5.0570 1.6985 Frc consts -- 0.8336 3.6020 1.2152 IR Inten -- 3.1582 2.9090 9.3577 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 2 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 3 6 -0.05 0.03 0.03 0.23 -0.01 -0.19 0.04 -0.02 0.01 4 1 0.32 0.56 -0.22 0.36 0.23 -0.33 -0.11 0.09 -0.14 5 6 -0.05 -0.03 0.03 0.23 0.01 -0.19 -0.03 -0.02 -0.01 6 1 0.32 -0.56 -0.22 0.36 -0.23 -0.34 0.11 0.09 0.14 7 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 0.03 0.00 8 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 9 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 10 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 11 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 12 1 0.13 0.01 -0.04 -0.15 0.00 0.08 0.14 0.11 -0.02 13 1 -0.01 0.00 -0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 14 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 15 1 -0.01 0.00 -0.01 0.02 -0.02 0.01 -0.15 -0.36 0.20 16 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 17 1 0.13 -0.01 -0.04 -0.15 0.00 0.08 -0.15 0.11 0.02 18 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 19 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 20 1 -0.02 -0.03 0.03 0.01 0.00 0.00 -0.07 -0.26 0.12 21 1 0.01 0.11 -0.05 0.00 -0.10 0.04 -0.12 -0.17 0.27 22 1 -0.02 0.03 0.03 0.01 0.00 0.00 0.07 -0.26 -0.12 23 1 0.01 -0.11 -0.05 0.00 0.10 0.04 0.12 -0.17 -0.27 34 35 36 A A A Frequencies -- 1160.5290 1167.3950 1182.3711 Red. masses -- 1.1599 1.1564 1.2249 Frc consts -- 0.9204 0.9285 1.0090 IR Inten -- 1.3609 3.2325 0.6741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 4 1 -0.09 -0.03 -0.01 -0.02 0.00 -0.01 0.08 0.03 0.02 5 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 6 1 -0.09 0.03 -0.01 0.02 0.00 0.01 0.08 -0.03 0.02 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 0.03 0.01 -0.01 0.00 -0.01 -0.02 0.04 -0.04 11 6 0.03 0.03 -0.03 0.00 0.01 0.00 0.04 0.02 -0.03 12 1 -0.12 0.02 0.08 0.06 0.00 -0.12 -0.20 0.05 0.38 13 1 0.03 0.01 -0.04 -0.01 0.03 0.01 0.21 -0.41 -0.22 14 6 0.03 -0.03 -0.03 0.00 0.01 0.00 0.04 -0.02 -0.03 15 1 0.03 -0.01 -0.04 0.01 0.03 -0.01 0.21 0.41 -0.22 16 6 0.03 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.04 -0.04 17 1 -0.12 -0.02 0.08 -0.06 0.00 0.12 -0.20 -0.06 0.38 18 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 0.02 0.05 19 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 -0.01 -0.02 0.05 20 1 -0.09 -0.35 0.30 0.07 0.41 -0.07 0.02 0.08 0.01 21 1 0.09 0.39 -0.29 -0.01 -0.51 0.17 -0.05 -0.10 0.12 22 1 -0.09 0.35 0.30 -0.07 0.41 0.08 0.02 -0.08 0.01 23 1 0.09 -0.38 -0.29 0.02 -0.51 -0.18 -0.05 0.10 0.12 37 38 39 A A A Frequencies -- 1198.7300 1203.0778 1208.3026 Red. masses -- 1.4746 1.5019 2.0327 Frc consts -- 1.2484 1.2808 1.7485 IR Inten -- 91.5338 0.8563 163.0767 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 2 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 3 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 4 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 5 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 6 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 7 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 8 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 9 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 10 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 11 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 12 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 13 1 0.12 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 14 6 0.00 -0.01 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 15 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 16 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 17 1 0.31 0.01 -0.47 -0.11 -0.10 0.21 -0.25 -0.02 0.42 18 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 19 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 20 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.03 -0.19 0.07 21 1 0.01 0.04 -0.04 -0.07 -0.09 0.15 0.01 0.02 -0.01 22 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 23 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1242.6057 1303.9410 1335.8803 Red. masses -- 1.1077 2.6338 1.3206 Frc consts -- 1.0077 2.6384 1.3886 IR Inten -- 3.2034 0.0515 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.17 0.09 -0.16 -0.01 0.00 0.01 4 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 0.02 0.03 0.00 5 6 0.01 -0.01 0.00 -0.17 0.09 0.16 0.01 0.00 -0.01 6 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 -0.02 0.03 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 10 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.07 11 6 -0.02 0.01 0.02 0.00 0.01 0.00 -0.03 0.06 0.02 12 1 -0.12 -0.01 0.23 0.03 0.00 0.00 0.20 -0.02 -0.31 13 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 0.18 -0.39 -0.14 14 6 -0.02 -0.01 0.02 0.00 0.01 0.00 0.03 0.06 -0.02 15 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 -0.18 -0.39 0.14 16 6 0.01 0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.07 17 1 -0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 -0.02 0.31 18 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.01 19 6 0.00 0.05 0.00 0.00 0.00 0.00 0.01 -0.05 0.01 20 1 0.06 0.40 -0.28 0.01 0.05 -0.02 0.05 0.23 -0.16 21 1 0.07 0.36 -0.22 -0.02 0.03 0.00 0.02 0.22 -0.12 22 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 -0.05 0.23 0.16 23 1 0.07 -0.36 -0.22 0.02 0.03 0.00 -0.02 0.22 0.12 43 44 45 A A A Frequencies -- 1391.5312 1401.5282 1408.7313 Red. masses -- 8.1447 1.1168 3.5110 Frc consts -- 9.2921 1.2925 4.1053 IR Inten -- 220.4463 5.3862 1.4538 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 5 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 7 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 11 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 12 1 -0.01 0.00 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 13 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 0.00 14 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 15 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 0.00 16 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 17 1 -0.01 0.00 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.36 18 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 19 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.30 0.12 20 1 -0.06 -0.04 -0.13 -0.22 -0.24 -0.39 0.06 0.29 -0.25 21 1 0.10 -0.08 -0.05 0.35 -0.25 -0.18 0.06 0.20 -0.18 22 1 -0.06 0.05 -0.13 0.23 -0.25 0.40 0.06 -0.28 -0.25 23 1 0.10 0.08 -0.05 -0.35 -0.26 0.19 0.05 -0.20 -0.17 46 47 48 A A A Frequencies -- 1415.1667 1442.4831 1470.5058 Red. masses -- 1.1188 2.2889 6.0556 Frc consts -- 1.3202 2.8061 7.7151 IR Inten -- 3.3573 2.8656 95.3343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 2 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 0.38 0.03 4 1 0.02 0.01 -0.01 0.02 0.00 0.01 -0.37 0.07 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 6 1 0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 7 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 10 6 0.00 0.01 0.00 -0.02 -0.07 0.08 0.01 -0.06 -0.18 11 6 0.01 0.01 -0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 12 1 0.00 0.01 0.01 0.05 -0.07 -0.03 0.13 -0.01 0.11 13 1 0.01 0.00 -0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 14 6 0.01 -0.01 -0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 15 1 0.01 -0.01 -0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 16 6 0.00 -0.01 0.00 0.02 -0.08 -0.08 0.01 0.06 -0.18 17 1 0.00 -0.01 0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 18 6 -0.01 -0.03 0.05 -0.05 0.10 0.17 0.00 0.00 0.06 19 6 -0.01 0.03 0.06 0.05 0.10 -0.17 0.00 0.01 0.06 20 1 -0.23 -0.23 -0.41 0.02 -0.33 0.32 -0.02 -0.11 0.08 21 1 0.36 -0.25 -0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 22 1 -0.22 0.23 -0.40 -0.02 -0.33 -0.32 -0.02 0.11 0.08 23 1 0.35 0.25 -0.19 0.15 -0.28 -0.23 -0.04 0.19 0.16 49 50 51 A A A Frequencies -- 1544.1448 1665.6204 1692.1436 Red. masses -- 4.5767 9.5873 8.3941 Frc consts -- 6.4295 15.6711 14.1612 IR Inten -- 1.9790 14.4552 17.1229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 3 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 4 1 -0.06 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 5 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.01 0.01 6 1 -0.06 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 10 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 11 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 12 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 13 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 14 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 15 1 0.26 0.16 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 16 6 -0.17 -0.01 0.22 0.11 0.13 -0.17 -0.26 -0.13 0.31 17 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 18 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 19 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 20 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 21 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 22 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 23 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 52 53 54 A A A Frequencies -- 2098.6555 2176.0393 2980.9430 Red. masses -- 13.1567 12.8712 1.0870 Frc consts -- 34.1413 35.9089 5.6908 IR Inten -- 632.4331 202.3030 0.0435 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 2 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 3 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 4 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 5 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 6 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 8 -0.15 -0.34 0.11 -0.13 -0.31 0.10 0.00 0.00 0.00 9 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 20 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 21 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.33 0.18 0.38 22 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 23 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 55 56 57 A A A Frequencies -- 3003.5914 3072.0970 3073.3376 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8146 5.8268 5.8526 IR Inten -- 17.0999 11.7094 4.7107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.06 0.00 0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 19 6 0.06 0.00 0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 20 1 -0.38 0.16 0.13 0.51 -0.18 -0.14 -0.48 0.17 0.13 21 1 -0.34 -0.19 -0.39 -0.30 -0.14 -0.30 0.30 0.14 0.30 22 1 -0.38 -0.16 0.14 0.49 0.18 -0.13 0.50 0.18 -0.14 23 1 -0.34 0.19 -0.39 -0.29 0.13 -0.29 -0.31 0.14 -0.31 58 59 60 A A A Frequencies -- 3165.1744 3166.3619 3186.6813 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3682 6.3681 6.4459 IR Inten -- 57.2284 5.1209 32.4934 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.01 -0.01 0.01 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 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.03 -0.04 12 1 -0.09 0.62 -0.06 -0.11 0.74 -0.07 0.02 -0.11 0.01 13 1 -0.05 -0.05 0.06 -0.09 -0.08 0.10 -0.39 -0.35 0.46 14 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 15 1 0.07 -0.06 -0.08 -0.07 0.07 0.09 0.39 -0.35 -0.46 16 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 17 1 0.11 0.75 0.07 -0.09 -0.61 -0.06 -0.02 -0.10 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8797 3224.3298 3230.4201 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5412 6.6190 6.6839 IR Inten -- 59.2325 46.4077 82.8346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 4 1 0.01 -0.02 -0.02 -0.24 0.42 0.53 -0.23 0.41 0.51 5 6 0.00 0.00 0.00 -0.02 -0.03 0.04 0.02 0.04 -0.04 6 1 0.01 0.02 -0.02 0.23 0.41 -0.51 -0.24 -0.42 0.53 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 13 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 14 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.39 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.242112048.793212672.04553 X 1.00000 -0.00001 -0.00255 Y 0.00001 1.00000 -0.00001 Z 0.00255 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03241 Rotational constants (GHZ): 1.22004 0.88088 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486501.7 (Joules/Mol) 116.27669 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.76 178.19 200.27 241.00 315.23 (Kelvin) 337.60 371.29 517.07 561.97 642.68 720.50 798.42 837.22 865.40 970.02 1004.39 1056.88 1110.04 1154.31 1179.42 1262.61 1283.24 1397.20 1405.27 1416.96 1434.22 1523.94 1530.08 1538.10 1576.85 1581.95 1585.44 1669.74 1679.62 1701.17 1724.70 1730.96 1738.48 1787.83 1876.08 1922.03 2002.10 2016.48 2026.85 2036.11 2075.41 2115.73 2221.68 2396.45 2434.61 3019.49 3130.83 4288.91 4321.49 4420.06 4421.84 4553.97 4555.68 4584.92 4599.59 4639.09 4647.85 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195299 Thermal correction to Enthalpy= 0.196243 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134879 Sum of electronic and thermal Energies= 0.144880 Sum of electronic and thermal Enthalpies= 0.145824 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.552 39.242 98.300 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.281 26.390 Vibration 1 0.597 1.973 4.425 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.967 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.749 1.675 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165039D-68 -68.782414 -158.377360 Total V=0 0.281120D+17 16.448891 37.874971 Vib (Bot) 0.173474D-82 -82.760766 -190.563707 Vib (Bot) 1 0.338513D+01 0.529575 1.219391 Vib (Bot) 2 0.164856D+01 0.217104 0.499901 Vib (Bot) 3 0.146111D+01 0.164684 0.379199 Vib (Bot) 4 0.120407D+01 0.080653 0.185711 Vib (Bot) 5 0.903148D+00 -0.044241 -0.101868 Vib (Bot) 6 0.837683D+00 -0.076920 -0.177115 Vib (Bot) 7 0.753386D+00 -0.122983 -0.283178 Vib (Bot) 8 0.510228D+00 -0.292235 -0.672897 Vib (Bot) 9 0.459444D+00 -0.337768 -0.777739 Vib (Bot) 10 0.384938D+00 -0.414609 -0.954673 Vib (Bot) 11 0.327971D+00 -0.484165 -1.114831 Vib (Bot) 12 0.281456D+00 -0.550590 -1.267780 Vib (Bot) 13 0.261372D+00 -0.582742 -1.341812 Vib (Bot) 14 0.247875D+00 -0.605768 -1.394832 Vib (V=0) 0.295487D+03 2.470538 5.688625 Vib (V=0) 1 0.392185D+01 0.593491 1.366565 Vib (V=0) 2 0.222271D+01 0.346884 0.798729 Vib (V=0) 3 0.204430D+01 0.310544 0.715054 Vib (V=0) 4 0.180376D+01 0.256179 0.589874 Vib (V=0) 5 0.153232D+01 0.185348 0.426781 Vib (V=0) 6 0.147556D+01 0.168956 0.389036 Vib (V=0) 7 0.140421D+01 0.147431 0.339473 Vib (V=0) 8 0.121438D+01 0.084353 0.194230 Vib (V=0) 9 0.117903D+01 0.071527 0.164696 Vib (V=0) 10 0.113101D+01 0.053468 0.123114 Vib (V=0) 11 0.109797D+01 0.040589 0.093461 Vib (V=0) 12 0.107377D+01 0.030913 0.071180 Vib (V=0) 13 0.106419D+01 0.027021 0.062218 Vib (V=0) 14 0.105807D+01 0.024514 0.056446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101868D+07 6.008037 13.834017 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001495 -0.000041049 -0.000034660 2 6 0.000046047 -0.000033976 0.000030231 3 6 -0.000027311 0.000026520 -0.000135163 4 1 -0.000004222 -0.000004030 -0.000051831 5 6 0.000022979 0.000061453 0.000172929 6 1 -0.000017029 -0.000023038 0.000020853 7 8 0.000009380 0.000012450 0.000011139 8 8 0.000002612 0.000009852 0.000004774 9 8 -0.000024979 0.000004015 -0.000026869 10 6 -0.000118484 0.000097860 -0.000064958 11 6 0.000070460 -0.000047099 0.000104021 12 1 0.000029439 -0.000009052 -0.000014491 13 1 -0.000006362 -0.000002272 -0.000007772 14 6 0.000050284 -0.000051020 -0.000045379 15 1 0.000011496 -0.000000982 -0.000001849 16 6 0.000035204 -0.000015933 0.000079797 17 1 -0.000004180 0.000004647 -0.000005565 18 6 -0.000136461 0.000023394 -0.000335032 19 6 0.000084884 -0.000014596 0.000241846 20 1 -0.000037392 -0.000008920 0.000012536 21 1 -0.000005288 -0.000001936 0.000025379 22 1 0.000042144 0.000011369 0.000024412 23 1 -0.000021725 0.000002343 -0.000004348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335032 RMS 0.000069348 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245690 RMS 0.000031682 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 --- -0.10454 0.00236 0.00501 0.00755 0.00778 Eigenvalues --- 0.01059 0.01137 0.01374 0.01458 0.01790 Eigenvalues --- 0.01830 0.02128 0.02141 0.02646 0.03059 Eigenvalues --- 0.03544 0.03744 0.03785 0.03904 0.04242 Eigenvalues --- 0.04528 0.05205 0.06407 0.07272 0.07713 Eigenvalues --- 0.07845 0.07966 0.08736 0.08915 0.09392 Eigenvalues --- 0.10563 0.11127 0.11518 0.12732 0.14774 Eigenvalues --- 0.16604 0.17538 0.17703 0.23487 0.27661 Eigenvalues --- 0.31167 0.31272 0.31522 0.31597 0.31835 Eigenvalues --- 0.33203 0.34176 0.34905 0.35993 0.36095 Eigenvalues --- 0.36976 0.39071 0.39513 0.40069 0.41276 Eigenvalues --- 0.42742 0.44850 0.51873 0.55693 0.62046 Eigenvalues --- 0.69242 1.17549 1.18728 Eigenvectors required to have negative eigenvalues: R9 R12 A10 A15 A11 1 0.27490 0.27465 0.23561 0.23555 0.19238 A16 R8 D19 D18 D16 1 0.19236 -0.18759 -0.18283 0.18262 0.18060 Angle between quadratic step and forces= 77.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083035 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81238 -0.00002 0.00000 -0.00010 -0.00010 2.81227 R2 2.66380 -0.00002 0.00000 0.00002 0.00002 2.66382 R3 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R4 2.81233 -0.00003 0.00000 -0.00005 -0.00005 2.81227 R5 2.66380 -0.00001 0.00000 0.00002 0.00002 2.66382 R6 2.30645 0.00003 0.00000 0.00003 0.00003 2.30648 R7 2.06474 -0.00001 0.00000 -0.00007 -0.00007 2.06467 R8 2.66496 -0.00016 0.00000 -0.00024 -0.00024 2.66472 R9 4.57921 -0.00001 0.00000 0.00048 0.00048 4.57969 R10 4.73029 0.00002 0.00000 0.00145 0.00145 4.73174 R11 2.06468 -0.00001 0.00000 -0.00001 -0.00001 2.06467 R12 4.58080 0.00001 0.00000 -0.00111 -0.00111 4.57969 R13 4.73316 0.00000 0.00000 -0.00143 -0.00143 4.73174 R14 2.63468 0.00010 0.00000 0.00031 0.00031 2.63499 R15 2.08293 0.00001 0.00000 0.00002 0.00002 2.08295 R16 2.81532 0.00000 0.00000 -0.00007 -0.00007 2.81524 R17 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R18 2.63962 -0.00007 0.00000 -0.00013 -0.00013 2.63950 R19 2.07772 0.00001 0.00000 0.00001 0.00001 2.07773 R20 2.63488 0.00005 0.00000 0.00010 0.00010 2.63499 R21 2.08299 -0.00001 0.00000 -0.00005 -0.00005 2.08295 R22 2.81492 0.00011 0.00000 0.00032 0.00032 2.81524 R23 2.87707 -0.00025 0.00000 -0.00075 -0.00075 2.87631 R24 2.12400 0.00001 0.00000 0.00008 0.00008 2.12409 R25 2.12812 0.00001 0.00000 0.00002 0.00002 2.12815 R26 2.12405 0.00000 0.00000 0.00003 0.00003 2.12409 R27 2.12806 0.00000 0.00000 0.00009 0.00009 2.12815 A1 1.90332 0.00000 0.00000 -0.00002 -0.00002 1.90330 A2 2.35352 0.00000 0.00000 0.00006 0.00006 2.35357 A3 2.02635 -0.00001 0.00000 -0.00004 -0.00004 2.02631 A4 1.90335 0.00000 0.00000 -0.00006 -0.00006 1.90330 A5 2.35349 0.00001 0.00000 0.00008 0.00008 2.35357 A6 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02631 A7 2.10126 -0.00001 0.00000 0.00029 0.00029 2.10155 A8 1.86723 0.00001 0.00000 0.00004 0.00004 1.86726 A9 2.19922 -0.00001 0.00000 -0.00044 -0.00044 2.19878 A10 1.10968 0.00002 0.00000 0.00000 0.00000 1.10968 A11 1.40426 0.00001 0.00000 -0.00034 -0.00034 1.40392 A12 1.86719 0.00002 0.00000 0.00007 0.00007 1.86726 A13 2.10135 -0.00003 0.00000 0.00020 0.00020 2.10155 A14 2.19895 0.00001 0.00000 -0.00017 -0.00017 2.19878 A15 1.10954 0.00001 0.00000 0.00014 0.00014 1.10968 A16 1.40362 0.00001 0.00000 0.00030 0.00030 1.40392 A17 1.88353 -0.00004 0.00000 -0.00002 -0.00002 1.88351 A18 1.44801 -0.00002 0.00000 -0.00002 -0.00002 1.44800 A19 2.20179 0.00000 0.00000 0.00054 0.00054 2.20233 A20 2.10304 -0.00003 0.00000 -0.00023 -0.00023 2.10281 A21 2.08939 0.00001 0.00000 -0.00032 -0.00032 2.08907 A22 2.02169 0.00003 0.00000 0.00040 0.00040 2.02209 A23 2.10794 0.00000 0.00000 -0.00014 -0.00014 2.10780 A24 2.06148 -0.00001 0.00000 0.00003 0.00003 2.06152 A25 2.10114 0.00001 0.00000 0.00015 0.00015 2.10129 A26 2.10126 0.00002 0.00000 0.00003 0.00003 2.10129 A27 2.06159 -0.00004 0.00000 -0.00007 -0.00007 2.06152 A28 2.10777 0.00003 0.00000 0.00002 0.00002 2.10780 A29 1.44852 -0.00001 0.00000 -0.00052 -0.00052 1.44800 A30 2.20283 -0.00003 0.00000 -0.00050 -0.00050 2.20233 A31 2.10274 -0.00001 0.00000 0.00007 0.00007 2.10281 A32 2.08885 0.00002 0.00000 0.00022 0.00022 2.08907 A33 2.02216 0.00000 0.00000 -0.00008 -0.00008 2.02209 A34 1.98121 0.00000 0.00000 0.00004 0.00004 1.98125 A35 1.92482 -0.00003 0.00000 -0.00067 -0.00067 1.92416 A36 1.87277 0.00001 0.00000 0.00023 0.00023 1.87300 A37 1.91997 0.00001 0.00000 0.00034 0.00034 1.92031 A38 1.90500 0.00000 0.00000 0.00014 0.00014 1.90514 A39 1.85511 0.00000 0.00000 -0.00008 -0.00008 1.85503 A40 1.98104 0.00003 0.00000 0.00021 0.00021 1.98125 A41 1.92394 0.00000 0.00000 0.00021 0.00021 1.92416 A42 1.87313 0.00001 0.00000 -0.00013 -0.00013 1.87300 A43 1.92030 -0.00002 0.00000 0.00001 0.00001 1.92031 A44 1.90531 -0.00003 0.00000 -0.00018 -0.00018 1.90514 A45 1.85519 0.00000 0.00000 -0.00016 -0.00016 1.85503 D1 2.68168 -0.00001 0.00000 -0.00010 -0.00010 2.68159 D2 0.00966 0.00000 0.00000 0.00027 0.00027 0.00992 D3 -0.45718 0.00000 0.00000 0.00009 0.00009 -0.45709 D4 -3.12920 0.00001 0.00000 0.00046 0.00046 -3.12875 D5 -0.01632 0.00001 0.00000 0.00019 0.00019 -0.01613 D6 3.12311 0.00000 0.00000 0.00004 0.00004 3.12316 D7 -0.01065 0.00000 0.00000 0.00073 0.00073 -0.00992 D8 -2.68218 -0.00001 0.00000 0.00059 0.00059 -2.68159 D9 3.12761 0.00002 0.00000 0.00114 0.00114 3.12875 D10 0.45608 0.00000 0.00000 0.00101 0.00101 0.45708 D11 0.01669 -0.00001 0.00000 -0.00056 -0.00056 0.01613 D12 -3.12227 -0.00002 0.00000 -0.00089 -0.00089 -3.12316 D13 1.76089 0.00001 0.00000 0.00035 0.00035 1.76125 D14 1.40109 0.00000 0.00000 0.00020 0.00020 1.40129 D15 -1.94517 0.00001 0.00000 0.00011 0.00011 -1.94506 D16 -2.30497 0.00000 0.00000 -0.00004 -0.00004 -2.30502 D17 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D18 2.63828 0.00000 0.00000 -0.00031 -0.00031 2.63797 D19 -2.63751 0.00001 0.00000 -0.00046 -0.00046 -2.63797 D20 0.00019 0.00001 0.00000 -0.00019 -0.00019 0.00000 D21 1.92871 0.00003 0.00000 0.00071 0.00071 1.92942 D22 -0.19878 0.00002 0.00000 0.00100 0.00100 -0.19778 D23 -1.76140 0.00001 0.00000 0.00015 0.00015 -1.76125 D24 -1.40146 0.00001 0.00000 0.00017 0.00017 -1.40129 D25 1.94516 -0.00001 0.00000 -0.00010 -0.00010 1.94506 D26 2.30510 -0.00001 0.00000 -0.00009 -0.00009 2.30502 D27 -1.92949 -0.00002 0.00000 0.00006 0.00006 -1.92943 D28 0.19797 -0.00002 0.00000 -0.00019 -0.00019 0.19778 D29 -1.33980 0.00000 0.00000 0.00010 0.00010 -1.33971 D30 1.63239 0.00000 0.00000 0.00036 0.00036 1.63275 D31 -0.02331 -0.00001 0.00000 -0.00011 -0.00011 -0.02342 D32 2.94889 -0.00001 0.00000 0.00016 0.00016 2.94904 D33 2.71149 0.00001 0.00000 -0.00045 -0.00045 2.71104 D34 -0.59950 0.00001 0.00000 -0.00018 -0.00018 -0.59968 D35 -1.24303 0.00001 0.00000 0.00121 0.00121 -1.24182 D36 0.92008 0.00001 0.00000 0.00154 0.00154 0.92163 D37 2.93338 0.00002 0.00000 0.00139 0.00139 2.93477 D38 0.57253 0.00000 0.00000 0.00132 0.00132 0.57385 D39 2.73564 -0.00001 0.00000 0.00165 0.00165 2.73729 D40 -1.53425 0.00000 0.00000 0.00150 0.00150 -1.53275 D41 -2.95756 0.00000 0.00000 0.00087 0.00087 -2.95669 D42 -0.79444 -0.00001 0.00000 0.00120 0.00120 -0.79324 D43 1.21886 0.00000 0.00000 0.00105 0.00105 1.21990 D44 -2.97302 0.00000 0.00000 -0.00010 -0.00010 -2.97312 D45 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D46 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D47 2.97308 0.00000 0.00000 0.00004 0.00004 2.97312 D48 -1.63316 0.00001 0.00000 0.00040 0.00040 -1.63275 D49 -2.94918 0.00000 0.00000 0.00014 0.00014 -2.94904 D50 0.60014 -0.00002 0.00000 -0.00046 -0.00046 0.59968 D51 1.33941 0.00001 0.00000 0.00030 0.00030 1.33971 D52 0.02338 0.00000 0.00000 0.00004 0.00004 0.02342 D53 -2.71049 -0.00002 0.00000 -0.00056 -0.00056 -2.71104 D54 1.24127 -0.00002 0.00000 0.00055 0.00055 1.24182 D55 -0.92222 -0.00001 0.00000 0.00059 0.00059 -0.92163 D56 -2.93568 -0.00001 0.00000 0.00091 0.00091 -2.93477 D57 -0.57535 0.00000 0.00000 0.00150 0.00150 -0.57385 D58 -2.73884 0.00000 0.00000 0.00154 0.00154 -2.73730 D59 1.53088 0.00000 0.00000 0.00186 0.00186 1.53274 D60 2.95578 -0.00002 0.00000 0.00090 0.00090 2.95669 D61 0.79229 -0.00001 0.00000 0.00095 0.00095 0.79324 D62 -1.22117 -0.00001 0.00000 0.00126 0.00126 -1.21991 D63 0.00190 0.00000 0.00000 -0.00189 -0.00189 0.00000 D64 -2.16320 -0.00001 0.00000 -0.00234 -0.00234 -2.16554 D65 2.09043 0.00001 0.00000 -0.00205 -0.00205 2.08838 D66 2.16802 -0.00003 0.00000 -0.00248 -0.00248 2.16554 D67 0.00293 -0.00004 0.00000 -0.00292 -0.00292 0.00000 D68 -2.02663 -0.00001 0.00000 -0.00263 -0.00263 -2.02926 D69 -2.08607 -0.00002 0.00000 -0.00231 -0.00231 -2.08838 D70 2.03202 -0.00003 0.00000 -0.00275 -0.00275 2.02927 D71 0.00246 0.00000 0.00000 -0.00246 -0.00246 0.00000 Item Value Threshold Converged? 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HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 01 16:03:44 2014.