Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2716. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.06229 -0.52436 2.15003 C 3.36963 -0.80669 0.01803 C 2.31561 1.3405 0.45211 C 2.04149 -1.23298 0.78212 C -0.01023 -0.4399 0.82033 C 0.14177 1.03462 0.5965 C 3.46635 0.46865 -0.21468 C 2.32943 0.99997 1.95362 C -0.65481 -1.06865 -0.42441 O -1.00785 0.13929 -0.92988 C -0.34742 1.30467 -0.79605 O -0.58507 2.35814 -1.29421 O -1.12914 -2.14515 -0.60119 H 2.83927 -0.96687 2.7609 H 1.12471 -0.68454 2.67018 H 3.40533 -1.36442 -0.91069 H 4.19822 -1.14285 0.62986 H 2.40263 2.40936 0.30893 H 1.90475 -2.29867 0.91234 H -0.33453 -0.58554 1.84341 H 0.05879 1.6744 1.46471 H 4.40715 0.85046 0.16248 H 3.44296 0.66197 -1.28149 H 1.58951 1.59186 2.47783 H 3.29713 1.26871 2.3598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5407 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.56 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0829 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0841 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5904 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0839 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.0835 calculate D2E/DX2 analytically ! ! R9 R(3,6) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.5903 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.5397 calculate D2E/DX2 analytically ! ! R12 R(3,18) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(4,5) 2.2 calculate D2E/DX2 analytically ! ! R14 R(4,19) 1.0823 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.4991 calculate D2E/DX2 analytically ! ! R16 R(5,9) 1.5363 calculate D2E/DX2 analytically ! ! R17 R(5,20) 1.0831 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.5005 calculate D2E/DX2 analytically ! ! R19 R(6,21) 1.0817 calculate D2E/DX2 analytically ! ! R20 R(7,22) 1.0831 calculate D2E/DX2 analytically ! ! R21 R(7,23) 1.0844 calculate D2E/DX2 analytically ! ! R22 R(8,24) 1.0829 calculate D2E/DX2 analytically ! ! R23 R(8,25) 1.0834 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.3562 calculate D2E/DX2 analytically ! ! R25 R(9,13) 1.1896 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.3462 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.1893 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 109.874 calculate D2E/DX2 analytically ! ! A2 A(4,1,14) 108.8191 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 110.2649 calculate D2E/DX2 analytically ! ! A4 A(8,1,14) 110.3315 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 110.6641 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.8274 calculate D2E/DX2 analytically ! ! A7 A(4,2,7) 114.2721 calculate D2E/DX2 analytically ! ! A8 A(4,2,16) 107.5311 calculate D2E/DX2 analytically ! ! A9 A(4,2,17) 106.51 calculate D2E/DX2 analytically ! ! A10 A(7,2,16) 110.4237 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 110.3998 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 107.3985 calculate D2E/DX2 analytically ! ! A13 A(6,3,7) 131.7827 calculate D2E/DX2 analytically ! ! A14 A(6,3,8) 85.0733 calculate D2E/DX2 analytically ! ! A15 A(6,3,18) 103.0334 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 106.3284 calculate D2E/DX2 analytically ! ! A17 A(7,3,18) 115.3369 calculate D2E/DX2 analytically ! ! A18 A(8,3,18) 110.2935 calculate D2E/DX2 analytically ! ! A19 A(1,4,2) 106.9773 calculate D2E/DX2 analytically ! ! A20 A(1,4,5) 80.2916 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 110.3503 calculate D2E/DX2 analytically ! ! A22 A(2,4,5) 133.6709 calculate D2E/DX2 analytically ! ! A23 A(2,4,19) 115.2923 calculate D2E/DX2 analytically ! ! A24 A(5,4,19) 103.5939 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 104.9172 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 103.2784 calculate D2E/DX2 analytically ! ! A27 A(4,5,20) 104.3105 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 108.9116 calculate D2E/DX2 analytically ! ! A29 A(6,5,20) 107.6771 calculate D2E/DX2 analytically ! ! A30 A(9,5,20) 125.78 calculate D2E/DX2 analytically ! ! A31 A(3,6,5) 104.2844 calculate D2E/DX2 analytically ! ! A32 A(3,6,11) 103.6629 calculate D2E/DX2 analytically ! ! A33 A(3,6,21) 92.6507 calculate D2E/DX2 analytically ! ! A34 A(5,6,11) 106.4114 calculate D2E/DX2 analytically ! ! A35 A(5,6,21) 117.0099 calculate D2E/DX2 analytically ! ! A36 A(11,6,21) 127.8407 calculate D2E/DX2 analytically ! ! A37 A(2,7,3) 114.1393 calculate D2E/DX2 analytically ! ! A38 A(2,7,22) 110.3717 calculate D2E/DX2 analytically ! ! A39 A(2,7,23) 110.4493 calculate D2E/DX2 analytically ! ! A40 A(3,7,22) 106.8145 calculate D2E/DX2 analytically ! ! A41 A(3,7,23) 107.4059 calculate D2E/DX2 analytically ! ! A42 A(22,7,23) 107.3644 calculate D2E/DX2 analytically ! ! A43 A(1,8,3) 109.7158 calculate D2E/DX2 analytically ! ! A44 A(1,8,24) 110.8628 calculate D2E/DX2 analytically ! ! A45 A(1,8,25) 110.3744 calculate D2E/DX2 analytically ! ! A46 A(3,8,24) 110.1857 calculate D2E/DX2 analytically ! ! A47 A(3,8,25) 108.59 calculate D2E/DX2 analytically ! ! A48 A(24,8,25) 107.0535 calculate D2E/DX2 analytically ! ! A49 A(5,9,10) 92.6755 calculate D2E/DX2 analytically ! ! A50 A(5,9,13) 131.1524 calculate D2E/DX2 analytically ! ! A51 A(10,9,13) 130.3033 calculate D2E/DX2 analytically ! ! A52 A(9,10,11) 127.3224 calculate D2E/DX2 analytically ! ! A53 A(6,11,10) 95.5323 calculate D2E/DX2 analytically ! ! A54 A(6,11,12) 127.8288 calculate D2E/DX2 analytically ! ! A55 A(10,11,12) 128.8401 calculate D2E/DX2 analytically ! ! D1 D(8,1,4,2) 51.1134 calculate D2E/DX2 analytically ! ! D2 D(8,1,4,5) -81.7488 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,19) 177.2476 calculate D2E/DX2 analytically ! ! D4 D(14,1,4,2) -69.7847 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 157.3531 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,19) 56.3494 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,2) 173.353 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,5) 40.4908 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,19) -60.5129 calculate D2E/DX2 analytically ! ! D10 D(4,1,8,3) 6.8934 calculate D2E/DX2 analytically ! ! D11 D(4,1,8,24) 128.8213 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,25) -112.7327 calculate D2E/DX2 analytically ! ! D13 D(14,1,8,3) 126.8763 calculate D2E/DX2 analytically ! ! D14 D(14,1,8,24) -111.1958 calculate D2E/DX2 analytically ! ! D15 D(14,1,8,25) 7.2502 calculate D2E/DX2 analytically ! ! D16 D(15,1,8,3) -115.1088 calculate D2E/DX2 analytically ! ! D17 D(15,1,8,24) 6.819 calculate D2E/DX2 analytically ! ! D18 D(15,1,8,25) 125.265 calculate D2E/DX2 analytically ! ! D19 D(7,2,4,1) -61.7025 calculate D2E/DX2 analytically ! ! D20 D(7,2,4,5) 31.0309 calculate D2E/DX2 analytically ! ! D21 D(7,2,4,19) 175.1759 calculate D2E/DX2 analytically ! ! D22 D(16,2,4,1) 175.3486 calculate D2E/DX2 analytically ! ! D23 D(16,2,4,5) -91.918 calculate D2E/DX2 analytically ! ! D24 D(16,2,4,19) 52.227 calculate D2E/DX2 analytically ! ! D25 D(17,2,4,1) 60.47 calculate D2E/DX2 analytically ! ! D26 D(17,2,4,5) 153.2034 calculate D2E/DX2 analytically ! ! D27 D(17,2,4,19) -62.6517 calculate D2E/DX2 analytically ! ! D28 D(4,2,7,3) 6.2919 calculate D2E/DX2 analytically ! ! D29 D(4,2,7,22) 126.5936 calculate D2E/DX2 analytically ! ! D30 D(4,2,7,23) -114.8362 calculate D2E/DX2 analytically ! ! D31 D(16,2,7,3) 127.6584 calculate D2E/DX2 analytically ! ! D32 D(16,2,7,22) -112.0398 calculate D2E/DX2 analytically ! ! D33 D(16,2,7,23) 6.5303 calculate D2E/DX2 analytically ! ! D34 D(17,2,7,3) -113.7278 calculate D2E/DX2 analytically ! ! D35 D(17,2,7,22) 6.574 calculate D2E/DX2 analytically ! ! D36 D(17,2,7,23) 125.1441 calculate D2E/DX2 analytically ! ! D37 D(7,3,6,5) 38.2262 calculate D2E/DX2 analytically ! ! D38 D(7,3,6,11) -72.9925 calculate D2E/DX2 analytically ! ! D39 D(7,3,6,21) 156.9719 calculate D2E/DX2 analytically ! ! D40 D(8,3,6,5) -69.3157 calculate D2E/DX2 analytically ! ! D41 D(8,3,6,11) 179.4657 calculate D2E/DX2 analytically ! ! D42 D(8,3,6,21) 49.43 calculate D2E/DX2 analytically ! ! D43 D(18,3,6,5) -179.0322 calculate D2E/DX2 analytically ! ! D44 D(18,3,6,11) 69.7492 calculate D2E/DX2 analytically ! ! D45 D(18,3,6,21) -60.2864 calculate D2E/DX2 analytically ! ! D46 D(6,3,7,2) -43.4325 calculate D2E/DX2 analytically ! ! D47 D(6,3,7,22) -165.704 calculate D2E/DX2 analytically ! ! D48 D(6,3,7,23) 79.3683 calculate D2E/DX2 analytically ! ! D49 D(8,3,7,2) 54.7173 calculate D2E/DX2 analytically ! ! D50 D(8,3,7,22) -67.5541 calculate D2E/DX2 analytically ! ! D51 D(8,3,7,23) 177.5182 calculate D2E/DX2 analytically ! ! D52 D(18,3,7,2) 177.3045 calculate D2E/DX2 analytically ! ! D53 D(18,3,7,22) 55.0331 calculate D2E/DX2 analytically ! ! D54 D(18,3,7,23) -59.8946 calculate D2E/DX2 analytically ! ! D55 D(6,3,8,1) 72.3507 calculate D2E/DX2 analytically ! ! D56 D(6,3,8,24) -49.9807 calculate D2E/DX2 analytically ! ! D57 D(6,3,8,25) -166.9371 calculate D2E/DX2 analytically ! ! D58 D(7,3,8,1) -59.8425 calculate D2E/DX2 analytically ! ! D59 D(7,3,8,24) 177.826 calculate D2E/DX2 analytically ! ! D60 D(7,3,8,25) 60.8696 calculate D2E/DX2 analytically ! ! D61 D(18,3,8,1) 174.4415 calculate D2E/DX2 analytically ! ! D62 D(18,3,8,24) 52.11 calculate D2E/DX2 analytically ! ! D63 D(18,3,8,25) -64.8464 calculate D2E/DX2 analytically ! ! D64 D(1,4,5,6) 73.0436 calculate D2E/DX2 analytically ! ! D65 D(1,4,5,9) -172.9089 calculate D2E/DX2 analytically ! ! D66 D(1,4,5,20) -40.0518 calculate D2E/DX2 analytically ! ! D67 D(2,4,5,6) -31.2106 calculate D2E/DX2 analytically ! ! D68 D(2,4,5,9) 82.8369 calculate D2E/DX2 analytically ! ! D69 D(2,4,5,20) -144.3059 calculate D2E/DX2 analytically ! ! D70 D(19,4,5,6) -178.1961 calculate D2E/DX2 analytically ! ! D71 D(19,4,5,9) -64.1486 calculate D2E/DX2 analytically ! ! D72 D(19,4,5,20) 68.7085 calculate D2E/DX2 analytically ! ! D73 D(4,5,6,3) -1.6263 calculate D2E/DX2 analytically ! ! D74 D(4,5,6,11) 107.5871 calculate D2E/DX2 analytically ! ! D75 D(4,5,6,21) -102.1912 calculate D2E/DX2 analytically ! ! D76 D(9,5,6,3) -111.6572 calculate D2E/DX2 analytically ! ! D77 D(9,5,6,11) -2.4438 calculate D2E/DX2 analytically ! ! D78 D(9,5,6,21) 147.7779 calculate D2E/DX2 analytically ! ! D79 D(20,5,6,3) 109.0677 calculate D2E/DX2 analytically ! ! D80 D(20,5,6,11) -141.7189 calculate D2E/DX2 analytically ! ! D81 D(20,5,6,21) 8.5028 calculate D2E/DX2 analytically ! ! D82 D(4,5,9,10) -124.2143 calculate D2E/DX2 analytically ! ! D83 D(4,5,9,13) 81.5183 calculate D2E/DX2 analytically ! ! D84 D(6,5,9,10) -13.0872 calculate D2E/DX2 analytically ! ! D85 D(6,5,9,13) -167.3547 calculate D2E/DX2 analytically ! ! D86 D(20,5,9,10) 116.8959 calculate D2E/DX2 analytically ! ! D87 D(20,5,9,13) -37.3716 calculate D2E/DX2 analytically ! ! D88 D(3,6,11,10) 126.5392 calculate D2E/DX2 analytically ! ! D89 D(3,6,11,12) -82.6589 calculate D2E/DX2 analytically ! ! D90 D(5,6,11,10) 16.8875 calculate D2E/DX2 analytically ! ! D91 D(5,6,11,12) 167.6894 calculate D2E/DX2 analytically ! ! D92 D(21,6,11,10) -129.0364 calculate D2E/DX2 analytically ! ! D93 D(21,6,11,12) 21.7655 calculate D2E/DX2 analytically ! ! D94 D(5,9,10,11) 32.631 calculate D2E/DX2 analytically ! ! D95 D(13,9,10,11) -172.7519 calculate D2E/DX2 analytically ! ! D96 D(9,10,11,6) -34.8559 calculate D2E/DX2 analytically ! ! D97 D(9,10,11,12) 174.7932 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 150 maximum allowed number of steps= 150. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.062292 -0.524358 2.150028 2 6 0 3.369634 -0.806694 0.018034 3 6 0 2.315608 1.340497 0.452105 4 6 0 2.041492 -1.232981 0.782118 5 6 0 -0.010230 -0.439900 0.820332 6 6 0 0.141766 1.034620 0.596500 7 6 0 3.466346 0.468646 -0.214676 8 6 0 2.329435 0.999973 1.953617 9 6 0 -0.654811 -1.068646 -0.424410 10 8 0 -1.007850 0.139292 -0.929879 11 6 0 -0.347421 1.304666 -0.796050 12 8 0 -0.585074 2.358144 -1.294213 13 8 0 -1.129140 -2.145146 -0.601191 14 1 0 2.839274 -0.966870 2.760899 15 1 0 1.124714 -0.684535 2.670182 16 1 0 3.405327 -1.364418 -0.910690 17 1 0 4.198222 -1.142852 0.629856 18 1 0 2.402628 2.409356 0.308926 19 1 0 1.904747 -2.298671 0.912342 20 1 0 -0.334532 -0.585539 1.843410 21 1 0 0.058788 1.674399 1.464708 22 1 0 4.407148 0.850455 0.162483 23 1 0 3.442962 0.661966 -1.281493 24 1 0 1.589505 1.591857 2.477829 25 1 0 3.297133 1.268710 2.359803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.516795 0.000000 3 C 2.534718 2.431012 0.000000 4 C 1.540700 1.590442 2.608992 0.000000 5 C 2.463853 3.493093 2.952105 2.200000 0.000000 6 C 2.921007 3.760876 2.200000 2.964022 1.499137 7 C 2.923910 1.300000 1.590258 2.432970 3.739422 8 C 1.559976 2.844739 1.539703 2.537992 2.971801 9 C 3.782411 4.057158 3.923728 2.958508 1.536290 10 O 4.399094 4.577749 3.794489 3.756668 2.096175 11 C 4.222727 4.351674 2.941241 3.825856 2.402062 12 O 5.213460 5.232390 3.535419 4.909804 3.553983 13 O 4.514576 4.734328 5.012527 3.577499 2.486071 14 H 1.082904 2.798258 3.305858 2.150081 3.487574 15 H 1.084098 3.476848 3.230920 2.169345 2.184008 16 H 3.446366 1.083909 3.218892 2.177825 3.939187 17 H 2.693632 1.083460 3.121354 2.163975 4.271005 18 H 3.480253 3.370859 1.081911 3.690657 3.768511 19 H 2.169073 2.274132 3.691094 1.082291 2.670324 20 H 2.417131 4.135426 3.559296 2.681606 1.083084 21 H 3.052577 4.382966 2.496016 3.584677 2.211390 22 H 3.367313 1.960470 2.167616 3.212628 4.648764 23 H 3.884450 1.962424 2.176394 3.132640 4.190024 24 H 2.193022 3.869431 2.166556 3.325573 3.071561 25 H 2.187220 3.129927 2.146592 3.213127 4.028396 6 7 8 9 10 6 C 0.000000 7 C 3.468597 0.000000 8 C 2.574658 2.505269 0.000000 9 C 2.469922 4.403543 4.340497 0.000000 10 O 2.110227 4.542953 4.493639 1.356189 0.000000 11 C 1.500475 3.947372 3.849554 2.421821 1.346170 12 O 2.419671 4.598870 4.570272 3.536143 2.287965 13 O 3.627751 5.300924 5.327340 1.189577 2.311148 14 H 3.995890 3.362733 2.186346 4.729184 5.444796 15 H 2.867375 3.890434 2.191434 3.590369 4.264617 16 H 4.321786 1.961704 3.866800 4.099838 4.662364 17 H 4.604055 1.961072 3.136304 4.966781 5.583891 18 H 2.661596 2.274205 2.167193 4.688519 4.280091 19 H 3.784004 3.371470 3.485064 3.138662 4.221452 20 H 2.099181 4.449011 3.102050 2.340721 2.944464 21 H 1.081661 3.985678 2.418620 3.406213 3.037815 22 H 4.291360 1.083113 2.747255 5.445256 5.569668 23 H 3.816231 1.084443 3.438041 4.530050 4.495168 24 H 2.438414 3.468965 1.082876 4.531912 4.524232 25 H 3.622207 2.701237 1.083350 5.369631 5.534481 11 12 13 14 15 11 C 0.000000 12 O 1.189311 0.000000 13 O 3.542635 4.588672 0.000000 14 H 5.288364 6.263051 5.332944 0.000000 15 H 4.258975 5.281827 4.232626 1.740017 0.000000 16 H 4.606547 5.470636 4.611586 3.736178 4.299544 17 H 5.355970 6.232089 5.558854 2.533585 3.717449 18 H 3.162922 3.391023 5.834825 4.195442 4.096431 19 H 4.579837 5.723113 3.393938 2.462560 2.510755 20 H 3.246504 4.309608 3.006634 3.325695 1.680105 21 H 2.326529 2.914397 4.502004 4.048150 2.855510 22 H 4.871449 5.414551 6.340923 3.537324 4.406713 23 H 3.875012 4.370612 5.408031 4.399827 4.775256 24 H 3.814767 4.420893 5.553070 2.861666 2.331306 25 H 4.821149 5.441529 6.325646 2.316966 2.937841 16 17 18 19 20 16 H 0.000000 17 H 1.746727 0.000000 18 H 4.090750 3.993160 0.000000 19 H 2.539294 2.583746 4.772579 0.000000 20 H 4.709380 4.725374 4.337750 2.969188 0.000000 21 H 5.106492 5.076297 2.714697 4.415650 2.324959 22 H 2.657256 2.057999 2.543564 4.091613 5.231742 23 H 2.060375 2.735149 2.581685 3.993043 5.058729 24 H 4.849622 4.207022 2.456342 4.205513 2.974132 25 H 4.200142 3.101662 2.511436 4.093910 4.110219 21 22 23 24 25 21 H 0.000000 22 H 4.613340 0.000000 23 H 4.474290 1.746496 0.000000 24 H 1.837478 3.721507 4.293309 0.000000 25 H 3.384178 2.497055 3.694380 1.741938 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 1.759935 -0.857428 1.175854 2 6 0 2.100798 -0.659046 -1.309848 3 6 0 1.288894 1.284173 -0.095546 4 6 0 1.197274 -1.321803 -0.181175 5 6 0 -0.673334 -0.726128 0.811800 6 6 0 -0.639466 0.772495 0.831607 7 6 0 2.082532 0.640818 -1.314215 8 6 0 1.909726 0.695316 1.184493 9 6 0 -1.758137 -1.186683 -0.173735 10 8 0 -2.297199 0.054829 -0.259234 11 6 0 -1.650776 1.232755 -0.176776 12 8 0 -2.079704 2.331316 -0.330545 13 8 0 -2.252438 -2.254057 -0.351133 14 1 0 2.721624 -1.329096 1.335121 15 1 0 1.112919 -1.183846 1.982136 16 1 0 1.765166 -1.045253 -2.265386 17 1 0 3.109013 -1.022041 -1.149773 18 1 0 1.299928 2.365265 -0.054920 19 1 0 1.135477 -2.401851 -0.213278 20 1 0 -0.556651 -1.071240 1.831778 21 1 0 -0.372324 1.245495 1.766967 22 1 0 3.091594 1.032219 -1.272557 23 1 0 1.629521 1.010305 -2.227602 24 1 0 1.437540 1.123439 2.059920 25 1 0 2.956253 0.973089 1.220127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1634559 0.7094550 0.5675588 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4887508740 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.182836241461 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 64 NOA= 35 NOB= 35 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 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=895492. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 78. LinEq1: Iter= 0 NonCon= 75 RMS=1.32D-02 Max=1.08D-01 NDo= 75 AX will form 78 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 75 RMS=3.00D-03 Max=2.88D-02 NDo= 78 LinEq1: Iter= 2 NonCon= 75 RMS=8.22D-04 Max=7.37D-03 NDo= 78 LinEq1: Iter= 3 NonCon= 75 RMS=1.83D-04 Max=1.79D-03 NDo= 78 LinEq1: Iter= 4 NonCon= 75 RMS=3.93D-05 Max=3.13D-04 NDo= 78 LinEq1: Iter= 5 NonCon= 75 RMS=6.66D-06 Max=7.60D-05 NDo= 78 LinEq1: Iter= 6 NonCon= 75 RMS=1.36D-06 Max=1.46D-05 NDo= 78 LinEq1: Iter= 7 NonCon= 74 RMS=2.79D-07 Max=2.43D-06 NDo= 78 LinEq1: Iter= 8 NonCon= 35 RMS=4.75D-08 Max=6.10D-07 NDo= 78 LinEq1: Iter= 9 NonCon= 0 RMS=6.80D-09 Max=4.77D-08 NDo= 78 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56598 -1.47650 -1.46935 -1.41908 -1.25830 Alpha occ. eigenvalues -- -1.15085 -1.13210 -1.01420 -0.87822 -0.87473 Alpha occ. eigenvalues -- -0.82286 -0.79815 -0.68961 -0.68409 -0.66521 Alpha occ. eigenvalues -- -0.66433 -0.64121 -0.62567 -0.57672 -0.56679 Alpha occ. eigenvalues -- -0.56161 -0.56117 -0.52764 -0.51473 -0.49945 Alpha occ. eigenvalues -- -0.49164 -0.46470 -0.46370 -0.45422 -0.44852 Alpha occ. eigenvalues -- -0.42650 -0.42003 -0.40895 -0.37643 -0.31792 Alpha virt. eigenvalues -- -0.03684 -0.01183 0.03105 0.03545 0.06087 Alpha virt. eigenvalues -- 0.09903 0.11026 0.11696 0.12258 0.12887 Alpha virt. eigenvalues -- 0.13406 0.13772 0.13907 0.13971 0.14838 Alpha virt. eigenvalues -- 0.15271 0.15661 0.15998 0.16484 0.16978 Alpha virt. eigenvalues -- 0.17038 0.17146 0.17510 0.17639 0.17839 Alpha virt. eigenvalues -- 0.18888 0.21453 0.23605 0.23879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166811 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127681 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.099885 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.091488 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.219569 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.236365 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.131550 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.168065 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.574637 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.358505 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.577010 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.238343 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.227531 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.928569 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.913961 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.913687 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.908471 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885810 19 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.883757 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.848429 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.837066 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.908232 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.913802 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917824 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 O 0.000000 11 C 0.000000 12 O 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.922952 Mulliken charges: 1 1 C -0.166811 2 C -0.127681 3 C -0.099885 4 C -0.091488 5 C -0.219569 6 C -0.236365 7 C -0.131550 8 C -0.168065 9 C 0.425363 10 O -0.358505 11 C 0.422990 12 O -0.238343 13 O -0.227531 14 H 0.071431 15 H 0.086039 16 H 0.086313 17 H 0.091529 18 H 0.114190 19 H 0.116243 20 H 0.151571 21 H 0.162934 22 H 0.091768 23 H 0.086198 24 H 0.082176 25 H 0.077048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009341 2 C 0.050161 3 C 0.014305 4 C 0.024755 5 C -0.067998 6 C -0.073431 7 C 0.046416 8 C -0.008841 9 C 0.425363 10 O -0.358505 11 C 0.422990 12 O -0.238343 13 O -0.227531 APT charges: 1 1 C -0.166811 2 C -0.127681 3 C -0.099885 4 C -0.091488 5 C -0.219569 6 C -0.236365 7 C -0.131550 8 C -0.168065 9 C 0.425363 10 O -0.358505 11 C 0.422990 12 O -0.238343 13 O -0.227531 14 H 0.071431 15 H 0.086039 16 H 0.086313 17 H 0.091529 18 H 0.114190 19 H 0.116243 20 H 0.151571 21 H 0.162934 22 H 0.091768 23 H 0.086198 24 H 0.082176 25 H 0.077048 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009341 2 C 0.050161 3 C 0.014305 4 C 0.024755 5 C -0.067998 6 C -0.073431 7 C 0.046416 8 C -0.008841 9 C 0.425363 10 O -0.358505 11 C 0.422990 12 O -0.238343 13 O -0.227531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0630 Y= -0.1930 Z= 1.0935 Tot= 5.1833 N-N= 4.804887508740D+02 E-N=-8.602052399457D+02 KE=-4.858435331953D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.326 1.374 95.134 -19.032 1.819 58.207 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021787509 0.020550801 -0.040918725 2 6 -0.097316480 -0.238777652 0.056748507 3 6 -0.005721219 -0.030409562 0.052887140 4 6 -0.003418797 0.044534532 0.052236571 5 6 0.079977222 -0.014586569 -0.021692195 6 6 0.109113198 -0.019104852 -0.014728274 7 6 -0.056816421 0.258545131 -0.028609934 8 6 -0.002812950 -0.033465709 -0.038525345 9 6 0.045735414 0.072181134 0.119002966 10 8 -0.112333100 -0.025514589 -0.179214217 11 6 0.024174271 -0.020147386 0.124865112 12 8 -0.012545565 0.039451141 -0.056946418 13 8 -0.018126784 -0.038130828 -0.035285547 14 1 0.021817477 -0.007534019 0.015001312 15 1 -0.011060007 -0.003156844 0.021159004 16 1 -0.000316443 -0.027645626 -0.025285529 17 1 0.020293084 -0.023072298 0.023951268 18 1 -0.007810109 0.009006354 -0.014539616 19 1 -0.009776833 -0.010049532 -0.012493309 20 1 -0.011135885 -0.023216907 0.001715546 21 1 -0.009877222 0.012733897 -0.004069457 22 1 0.026641637 0.025840631 0.011576381 23 1 -0.000748156 0.017160738 -0.033137851 24 1 -0.014133898 0.011747462 0.015874247 25 1 0.024410056 0.003060554 0.010428362 ------------------------------------------------------------------- Cartesian Forces: Max 0.258545131 RMS 0.060592616 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.246298062 RMS 0.027821312 Search for a saddle point. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02155 -0.00248 -0.00140 0.00014 0.00132 Eigenvalues --- 0.01095 0.01183 0.01231 0.01657 0.01746 Eigenvalues --- 0.01979 0.02315 0.02572 0.02931 0.03129 Eigenvalues --- 0.03259 0.03574 0.03604 0.03811 0.03923 Eigenvalues --- 0.03999 0.04076 0.04118 0.04192 0.04259 Eigenvalues --- 0.04595 0.04876 0.06603 0.06730 0.07076 Eigenvalues --- 0.07209 0.07901 0.08289 0.08392 0.09190 Eigenvalues --- 0.09424 0.10457 0.11301 0.11613 0.14804 Eigenvalues --- 0.15378 0.15808 0.18045 0.20747 0.22419 Eigenvalues --- 0.23872 0.29886 0.30729 0.31127 0.34400 Eigenvalues --- 0.36898 0.37586 0.37848 0.38044 0.38089 Eigenvalues --- 0.38282 0.38420 0.38647 0.39839 0.41550 Eigenvalues --- 0.41848 0.42085 0.42771 0.45344 0.50448 Eigenvalues --- 0.67113 0.98094 1.28950 1.31848 Eigenvectors required to have negative eigenvalues: R13 R9 D92 D78 D86 1 0.59895 0.51347 -0.16953 0.16161 0.14627 D93 D80 A20 D87 D74 1 -0.14146 -0.13581 -0.11962 0.11336 -0.11280 RFO step: Lambda0=6.442263484D-02 Lambda=-2.03219497D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.03879422 RMS(Int)= 0.00150087 Iteration 2 RMS(Cart)= 0.00139292 RMS(Int)= 0.00055701 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00055700 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91150 0.00086 0.00000 -0.01959 -0.01920 2.89231 R2 2.94793 0.01311 0.00000 -0.00196 -0.00190 2.94603 R3 2.04639 0.02719 0.00000 0.01762 0.01762 2.06401 R4 2.04865 0.02018 0.00000 0.01046 0.01046 2.05911 R5 3.00550 -0.06555 0.00000 -0.05559 -0.05552 2.94998 R6 2.45664 0.24630 0.00000 0.07301 0.07333 2.52998 R7 2.04829 0.03588 0.00000 0.01723 0.01723 2.06552 R8 2.04744 0.03620 0.00000 0.01749 0.01749 2.06493 R9 4.15740 -0.05071 0.00000 0.06707 0.06675 4.22415 R10 3.00515 -0.06824 0.00000 -0.04488 -0.04461 2.96054 R11 2.90962 0.00193 0.00000 -0.01124 -0.01160 2.89802 R12 2.04452 0.01019 0.00000 0.00569 0.00569 2.05020 R13 4.15740 -0.04565 0.00000 0.19885 0.19890 4.35630 R14 2.04523 0.00963 0.00000 0.00384 0.00384 2.04908 R15 2.83296 -0.00003 0.00000 -0.04498 -0.04614 2.78682 R16 2.90317 0.00585 0.00000 -0.03029 -0.03025 2.87291 R17 2.04673 0.00808 0.00000 0.00173 0.00173 2.04846 R18 2.83549 0.03247 0.00000 -0.00341 -0.00393 2.83155 R19 2.04404 0.00502 0.00000 0.00258 0.00258 2.04663 R20 2.04679 0.03628 0.00000 0.01735 0.01735 2.06414 R21 2.04930 0.03567 0.00000 0.01712 0.01712 2.06642 R22 2.04634 0.02376 0.00000 0.01286 0.01286 2.05920 R23 2.04724 0.02647 0.00000 0.01577 0.01577 2.06300 R24 2.56283 0.04499 0.00000 0.02659 0.02743 2.59025 R25 2.24797 0.04698 0.00000 0.01407 0.01407 2.26205 R26 2.54389 0.05546 0.00000 0.02738 0.02793 2.57183 R27 2.24747 0.06131 0.00000 0.01515 0.01515 2.26262 A1 1.91766 0.01367 0.00000 0.00580 0.00624 1.92390 A2 1.89925 -0.00473 0.00000 -0.00380 -0.00394 1.89531 A3 1.92449 0.00287 0.00000 0.00437 0.00419 1.92868 A4 1.92565 0.00701 0.00000 -0.00365 -0.00366 1.92198 A5 1.93145 -0.01893 0.00000 0.00448 0.00419 1.93564 A6 1.86449 -0.00012 0.00000 -0.00771 -0.00763 1.85686 A7 1.99442 -0.01350 0.00000 -0.00661 -0.00682 1.98761 A8 1.87677 -0.00062 0.00000 0.00471 0.00443 1.88120 A9 1.85895 -0.00453 0.00000 0.00062 0.00103 1.85998 A10 1.92726 0.01108 0.00000 -0.00183 -0.00152 1.92573 A11 1.92684 0.01165 0.00000 0.00508 0.00490 1.93174 A12 1.87446 -0.00451 0.00000 -0.00170 -0.00173 1.87272 A13 2.30004 -0.00746 0.00000 0.00921 0.00901 2.30905 A14 1.48481 0.01721 0.00000 -0.00176 -0.00215 1.48266 A15 1.79827 0.00287 0.00000 -0.02095 -0.02052 1.77775 A16 1.85578 -0.01220 0.00000 -0.00144 -0.00130 1.85448 A17 2.01301 -0.00446 0.00000 0.00417 0.00400 2.01701 A18 1.92498 0.01392 0.00000 0.01593 0.01603 1.94101 A19 1.86711 -0.01690 0.00000 -0.00404 -0.00433 1.86278 A20 1.40135 0.02125 0.00000 -0.03483 -0.03446 1.36690 A21 1.92598 0.01612 0.00000 0.01993 0.01922 1.94520 A22 2.33300 -0.00782 0.00000 0.00143 0.00045 2.33345 A23 2.01223 -0.00498 0.00000 0.02529 0.02543 2.03766 A24 1.80806 0.00481 0.00000 -0.01869 -0.01816 1.78989 A25 1.83115 0.01490 0.00000 -0.00587 -0.00665 1.82450 A26 1.80255 -0.00439 0.00000 -0.05689 -0.05568 1.74687 A27 1.82056 -0.00863 0.00000 -0.00616 -0.00587 1.81470 A28 1.90087 -0.00652 0.00000 0.00214 0.00078 1.90164 A29 1.87932 0.00400 0.00000 0.02344 0.02293 1.90225 A30 2.19528 0.00324 0.00000 0.03149 0.03018 2.22546 A31 1.82011 0.01698 0.00000 0.00740 0.00694 1.82705 A32 1.80926 -0.00569 0.00000 -0.01015 -0.01010 1.79916 A33 1.61706 -0.00675 0.00000 -0.02526 -0.02445 1.59261 A34 1.85723 -0.00065 0.00000 0.00052 0.00079 1.85801 A35 2.04221 -0.00229 0.00000 0.01263 0.01206 2.05427 A36 2.23124 0.00176 0.00000 0.00517 0.00463 2.23587 A37 1.99211 -0.01834 0.00000 0.00671 0.00669 1.99879 A38 1.92635 0.01263 0.00000 0.00214 0.00240 1.92875 A39 1.92770 0.01271 0.00000 -0.00020 -0.00045 1.92726 A40 1.86426 -0.00314 0.00000 -0.00573 -0.00607 1.85820 A41 1.87459 0.00124 0.00000 -0.00194 -0.00160 1.87298 A42 1.87386 -0.00532 0.00000 -0.00167 -0.00168 1.87218 A43 1.91490 0.01931 0.00000 0.01200 0.01159 1.92649 A44 1.93492 -0.01790 0.00000 -0.00913 -0.00920 1.92572 A45 1.92640 0.00329 0.00000 -0.00537 -0.00513 1.92127 A46 1.92310 -0.00094 0.00000 0.00722 0.00737 1.93048 A47 1.89525 -0.00695 0.00000 -0.00620 -0.00604 1.88922 A48 1.86844 0.00284 0.00000 0.00117 0.00108 1.86952 A49 1.61749 0.06118 0.00000 0.05465 0.05580 1.67329 A50 2.28904 0.01488 0.00000 0.01031 0.00910 2.29814 A51 2.27422 -0.06444 0.00000 -0.04488 -0.04579 2.22844 A52 2.22219 -0.08728 0.00000 -0.08588 -0.08605 2.13614 A53 1.66735 0.04594 0.00000 0.04595 0.04635 1.71370 A54 2.23103 0.03046 0.00000 0.01903 0.01827 2.24931 A55 2.24868 -0.06038 0.00000 -0.04315 -0.04362 2.20507 D1 0.89210 0.02191 0.00000 0.01390 0.01391 0.90601 D2 -1.42679 0.02546 0.00000 0.02158 0.02173 -1.40505 D3 3.09355 0.01463 0.00000 0.05565 0.05591 -3.13372 D4 -1.21797 0.00787 0.00000 0.01719 0.01707 -1.20090 D5 2.74633 0.01142 0.00000 0.02488 0.02489 2.77122 D6 0.98348 0.00059 0.00000 0.05894 0.05907 1.04255 D7 3.02558 0.00916 0.00000 0.02626 0.02621 3.05179 D8 0.70670 0.01271 0.00000 0.03394 0.03403 0.74073 D9 -1.05615 0.00188 0.00000 0.06800 0.06821 -0.98794 D10 0.12031 -0.00130 0.00000 -0.01262 -0.01257 0.10774 D11 2.24836 -0.00131 0.00000 -0.00150 -0.00161 2.24675 D12 -1.96756 -0.00695 0.00000 -0.00919 -0.00918 -1.97674 D13 2.21441 0.00596 0.00000 -0.01594 -0.01581 2.19860 D14 -1.94073 0.00595 0.00000 -0.00482 -0.00485 -1.94558 D15 0.12654 0.00031 0.00000 -0.01251 -0.01243 0.11411 D16 -2.00903 -0.00155 0.00000 -0.02497 -0.02493 -2.03396 D17 0.11901 -0.00156 0.00000 -0.01385 -0.01397 0.10505 D18 2.18629 -0.00720 0.00000 -0.02154 -0.02154 2.16474 D19 -1.07691 -0.00069 0.00000 -0.00565 -0.00552 -1.08243 D20 0.54159 0.01048 0.00000 -0.05875 -0.05847 0.48312 D21 3.05740 -0.00532 0.00000 -0.04538 -0.04511 3.01228 D22 3.06041 -0.00544 0.00000 -0.00238 -0.00228 3.05813 D23 -1.60427 0.00574 0.00000 -0.05547 -0.05523 -1.65951 D24 0.91153 -0.01006 0.00000 -0.04210 -0.04187 0.86966 D25 1.05540 0.00225 0.00000 -0.00295 -0.00289 1.05251 D26 2.67390 0.01343 0.00000 -0.05605 -0.05585 2.61806 D27 -1.09348 -0.00237 0.00000 -0.04268 -0.04249 -1.13597 D28 0.10981 0.00070 0.00000 0.01229 0.01289 0.12271 D29 2.20948 -0.00677 0.00000 0.01108 0.01144 2.22091 D30 -2.00427 0.00252 0.00000 0.01023 0.01058 -1.99369 D31 2.22806 -0.00135 0.00000 0.01237 0.01270 2.24076 D32 -1.95546 -0.00882 0.00000 0.01116 0.01125 -1.94422 D33 0.11397 0.00047 0.00000 0.01031 0.01039 0.12437 D34 -1.98492 0.00732 0.00000 0.01231 0.01267 -1.97225 D35 0.11474 -0.00015 0.00000 0.01110 0.01122 0.12596 D36 2.18418 0.00914 0.00000 0.01025 0.01036 2.19454 D37 0.66717 0.01906 0.00000 0.05600 0.05627 0.72345 D38 -1.27396 0.01575 0.00000 0.05651 0.05668 -1.21728 D39 2.73968 0.01779 0.00000 0.06270 0.06251 2.80218 D40 -1.20979 0.02135 0.00000 0.05778 0.05827 -1.15151 D41 3.13227 0.01805 0.00000 0.05828 0.05868 -3.09224 D42 0.86272 0.02009 0.00000 0.06448 0.06451 0.92722 D43 -3.12470 0.00339 0.00000 0.04162 0.04205 -3.08265 D44 1.21735 0.00008 0.00000 0.04213 0.04246 1.25981 D45 -1.05220 0.00212 0.00000 0.04832 0.04828 -1.00391 D46 -0.75804 -0.01034 0.00000 -0.02348 -0.02298 -0.78102 D47 -2.89208 -0.01235 0.00000 -0.02636 -0.02592 -2.91800 D48 1.38524 -0.00529 0.00000 -0.02073 -0.02029 1.36494 D49 0.95500 -0.00081 0.00000 -0.02340 -0.02342 0.93157 D50 -1.17904 -0.00283 0.00000 -0.02629 -0.02636 -1.20540 D51 3.09828 0.00423 0.00000 -0.02065 -0.02074 3.07754 D52 3.09455 0.00501 0.00000 -0.00132 -0.00109 3.09345 D53 0.96051 0.00300 0.00000 -0.00421 -0.00403 0.95648 D54 -1.04536 0.01006 0.00000 0.00143 0.00159 -1.04377 D55 1.26276 -0.02049 0.00000 0.03037 0.03005 1.29281 D56 -0.87233 -0.01024 0.00000 0.02912 0.02892 -0.84341 D57 -2.91360 -0.00909 0.00000 0.02725 0.02701 -2.88659 D58 -1.04445 -0.01628 0.00000 0.02145 0.02144 -1.02301 D59 3.10365 -0.00604 0.00000 0.02020 0.02031 3.12396 D60 1.06237 -0.00488 0.00000 0.01832 0.01840 1.08078 D61 3.04458 -0.01136 0.00000 0.00727 0.00711 3.05169 D62 0.90949 -0.00112 0.00000 0.00601 0.00599 0.91548 D63 -1.13178 0.00004 0.00000 0.00414 0.00407 -1.12771 D64 1.27485 -0.01983 0.00000 0.05085 0.05074 1.32559 D65 -3.01783 -0.02314 0.00000 0.02841 0.02839 -2.98944 D66 -0.69904 -0.02665 0.00000 0.02966 0.03033 -0.66871 D67 -0.54473 -0.01594 0.00000 0.08913 0.08900 -0.45573 D68 1.44578 -0.01925 0.00000 0.06670 0.06665 1.51243 D69 -2.51861 -0.02276 0.00000 0.06795 0.06858 -2.45003 D70 -3.11011 0.00055 0.00000 0.06641 0.06657 -3.04354 D71 -1.11960 -0.00275 0.00000 0.04397 0.04422 -1.07538 D72 1.19919 -0.00627 0.00000 0.04523 0.04615 1.24534 D73 -0.02838 0.00103 0.00000 -0.05383 -0.05293 -0.08131 D74 1.87775 0.00129 0.00000 -0.06191 -0.06104 1.81671 D75 -1.78357 0.00018 0.00000 -0.03276 -0.03229 -1.81587 D76 -1.94878 0.00180 0.00000 0.01247 0.01248 -1.93631 D77 -0.04265 0.00206 0.00000 0.00439 0.00437 -0.03828 D78 2.57921 0.00094 0.00000 0.03354 0.03311 2.61232 D79 1.90359 -0.00048 0.00000 -0.05386 -0.05325 1.85034 D80 -2.47346 -0.00022 0.00000 -0.06194 -0.06136 -2.53483 D81 0.14840 -0.00133 0.00000 -0.03278 -0.03262 0.11578 D82 -2.16795 -0.01684 0.00000 0.02947 0.03095 -2.13700 D83 1.42276 -0.02403 0.00000 -0.00084 -0.00092 1.42184 D84 -0.22841 -0.00461 0.00000 -0.00239 -0.00078 -0.22920 D85 -2.92089 -0.01179 0.00000 -0.03270 -0.03265 -2.95354 D86 2.04022 -0.00272 0.00000 0.07133 0.07314 2.11336 D87 -0.65226 -0.00991 0.00000 0.04103 0.04127 -0.61099 D88 2.20853 0.01891 0.00000 0.00212 -0.00008 2.20845 D89 -1.44267 0.02574 0.00000 0.02581 0.02528 -1.41739 D90 0.29474 0.00267 0.00000 -0.00218 -0.00399 0.29076 D91 2.92673 0.00950 0.00000 0.02150 0.02137 2.94810 D92 -2.25211 0.00570 0.00000 -0.03828 -0.03950 -2.29161 D93 0.37988 0.01253 0.00000 -0.01460 -0.01415 0.36573 D94 0.56952 -0.04659 0.00000 -0.05520 -0.05291 0.51661 D95 -3.01509 -0.00741 0.00000 -0.00303 -0.00235 -3.01744 D96 -0.60835 0.05112 0.00000 0.06021 0.05813 -0.55022 D97 3.05072 0.00303 0.00000 0.00789 0.00736 3.05807 Item Value Threshold Converged? Maximum Force 0.246298 0.000450 NO RMS Force 0.027821 0.000300 NO Maximum Displacement 0.169483 0.001800 NO RMS Displacement 0.038749 0.001200 NO Predicted change in Energy=-4.115759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083704 -0.557794 2.125850 2 6 0 3.379572 -0.817332 0.026244 3 6 0 2.323738 1.346449 0.463440 4 6 0 2.072694 -1.251347 0.761509 5 6 0 -0.061060 -0.384603 0.861784 6 6 0 0.111279 1.055187 0.593266 7 6 0 3.461470 0.499380 -0.201719 8 6 0 2.323848 0.972584 1.950737 9 6 0 -0.674651 -1.045275 -0.362255 10 8 0 -1.034649 0.121211 -0.985584 11 6 0 -0.343955 1.281579 -0.816235 12 8 0 -0.545211 2.316397 -1.383900 13 8 0 -1.135551 -2.137138 -0.530389 14 1 0 2.879065 -0.995908 2.732822 15 1 0 1.151587 -0.746734 2.657606 16 1 0 3.432089 -1.369857 -0.915382 17 1 0 4.213104 -1.154003 0.647458 18 1 0 2.399695 2.420275 0.328612 19 1 0 1.899000 -2.317144 0.859837 20 1 0 -0.349403 -0.518115 1.898165 21 1 0 0.047202 1.735265 1.433706 22 1 0 4.405455 0.895696 0.178980 23 1 0 3.433440 0.703178 -1.275694 24 1 0 1.564186 1.539103 2.488674 25 1 0 3.291313 1.250916 2.373036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480923 0.000000 3 C 2.539166 2.447014 0.000000 4 C 1.530543 1.561062 2.626864 0.000000 5 C 2.495570 3.566978 2.973631 2.305256 0.000000 6 C 2.973378 3.809145 2.235322 3.032417 1.474719 7 C 2.904037 1.338807 1.566651 2.433424 3.784267 8 C 1.558971 2.832318 1.533566 2.534405 2.952212 9 C 3.746575 4.079169 3.923322 2.975435 1.520280 10 O 4.457151 4.624933 3.857414 3.819925 2.148602 11 C 4.234700 4.356588 2.959453 3.839945 2.381583 12 O 5.243139 5.216578 3.547440 4.917825 3.545828 13 O 4.462458 4.736884 5.008968 3.570219 2.482752 14 H 1.092227 2.758253 3.308341 2.145124 3.538193 15 H 1.089636 3.448618 3.251111 2.167546 2.196959 16 H 3.424424 1.093024 3.241591 2.161936 4.041180 17 H 2.659972 1.092716 3.139400 2.145656 4.348148 18 H 3.492679 3.396128 1.084920 3.711488 3.769208 19 H 2.175365 2.266364 3.709373 1.084325 2.752554 20 H 2.444059 4.183166 3.561000 2.774197 1.083999 21 H 3.143966 4.427346 2.505037 3.670738 2.198330 22 H 3.360575 2.002556 2.148870 3.223494 4.696290 23 H 3.870703 2.002473 2.160978 3.134007 4.238350 24 H 2.190552 3.861603 2.171545 3.320887 2.998139 25 H 2.188801 3.129356 2.142868 3.216111 4.024576 6 7 8 9 10 6 C 0.000000 7 C 3.487793 0.000000 8 C 2.597116 2.480155 0.000000 9 C 2.437754 4.418057 4.290999 0.000000 10 O 2.162922 4.579578 4.541620 1.370703 0.000000 11 C 1.498394 3.933284 3.856006 2.393680 1.360952 12 O 2.435327 4.555501 4.599688 3.515871 2.284086 13 O 3.606678 5.309600 5.271982 1.197023 2.305976 14 H 4.055284 3.344639 2.189722 4.712837 5.512863 15 H 2.930983 3.881250 2.197707 3.541727 4.336565 16 H 4.380027 2.001056 3.863918 4.156515 4.709560 17 H 4.659230 2.004927 3.128929 4.992143 5.641977 18 H 2.677753 2.257976 2.175512 4.683902 4.336765 19 H 3.826176 3.391315 3.491828 3.120070 4.237623 20 H 2.095296 4.468507 3.061244 2.343754 3.032212 21 H 1.083029 3.982368 2.456038 3.387912 3.102988 22 H 4.317061 1.092294 2.734615 5.465142 5.617007 23 H 3.828013 1.093500 3.422518 4.557178 4.515160 24 H 2.436736 3.452379 1.089682 4.451875 4.564519 25 H 3.649453 2.687587 1.091694 5.336964 5.592004 11 12 13 14 15 11 C 0.000000 12 O 1.197329 0.000000 13 O 3.520789 4.572850 0.000000 14 H 5.307599 6.296382 5.297933 0.000000 15 H 4.291652 5.347492 4.162636 1.746976 0.000000 16 H 4.615024 5.443059 4.647610 3.708782 4.284299 17 H 5.370405 6.229900 5.564350 2.480604 3.685031 18 H 3.183540 3.408220 5.831455 4.204798 4.124553 19 H 4.559701 5.698967 3.342698 2.492842 2.501357 20 H 3.256823 4.341054 3.022770 3.368671 1.697642 21 H 2.328319 2.937272 4.500231 4.143243 2.979584 22 H 4.867880 5.382385 6.356417 3.525641 4.407814 23 H 3.848944 4.294630 5.431258 4.388898 4.772835 24 H 3.824885 4.477786 5.469741 2.866147 2.328911 25 H 4.836069 5.474371 6.285373 2.312490 2.941090 16 17 18 19 20 16 H 0.000000 17 H 1.760411 0.000000 18 H 4.120493 4.020645 0.000000 19 H 2.529648 2.598669 4.793333 0.000000 20 H 4.789697 4.773373 4.319164 3.061036 0.000000 21 H 5.159211 5.130380 2.687880 4.492271 2.334682 22 H 2.697740 2.111336 2.523847 4.131371 5.250060 23 H 2.104115 2.784872 2.567265 4.004666 5.086732 24 H 4.851671 4.202340 2.477985 4.199506 2.871005 25 H 4.207370 3.100154 2.518343 4.118174 4.075510 21 22 23 24 25 21 H 0.000000 22 H 4.612329 0.000000 23 H 4.457877 1.760100 0.000000 24 H 1.858139 3.717724 4.285248 0.000000 25 H 3.411920 2.486237 3.692350 1.754820 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 1.775790 -0.917702 1.106936 2 6 0 2.121197 -0.601337 -1.329369 3 6 0 1.295508 1.301056 -0.030519 4 6 0 1.227954 -1.314355 -0.266055 5 6 0 -0.698840 -0.720570 0.851571 6 6 0 -0.672588 0.753696 0.877037 7 6 0 2.082991 0.735176 -1.260985 8 6 0 1.900219 0.632853 1.210309 9 6 0 -1.742298 -1.178613 -0.154732 10 8 0 -2.341635 0.045262 -0.302215 11 6 0 -1.660172 1.213655 -0.151700 12 8 0 -2.089667 2.315067 -0.341496 13 8 0 -2.214055 -2.255949 -0.377572 14 1 0 2.755182 -1.382863 1.238750 15 1 0 1.139684 -1.310405 1.899690 16 1 0 1.799324 -0.940500 -2.317331 17 1 0 3.139607 -0.966622 -1.176277 18 1 0 1.293298 2.381557 0.067273 19 1 0 1.125886 -2.390059 -0.356622 20 1 0 -0.543524 -1.093571 1.857454 21 1 0 -0.404092 1.236432 1.808609 22 1 0 3.093781 1.144121 -1.196377 23 1 0 1.621823 1.150308 -2.161392 24 1 0 1.412155 0.992393 2.115809 25 1 0 2.951162 0.921011 1.275719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1639785 0.7043480 0.5650355 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4193018285 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.014390 0.001386 -0.003591 Ang= -1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.141696766666 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016517268 0.017879807 -0.033602190 2 6 -0.078545197 -0.180531640 0.034734943 3 6 -0.004912350 -0.027242000 0.052731962 4 6 -0.000581982 0.038509351 0.055288618 5 6 0.067055074 -0.011175893 -0.022277035 6 6 0.095707799 -0.017279332 -0.017309823 7 6 -0.051947752 0.196572066 -0.024722660 8 6 -0.003242197 -0.027694125 -0.031745642 9 6 0.025910623 0.067027328 0.101035332 10 8 -0.074560162 -0.027698328 -0.149011970 11 6 0.005866760 -0.010654059 0.108821330 12 8 -0.005448080 0.024583563 -0.047093922 13 8 -0.010817631 -0.028885235 -0.029734126 14 1 0.017802283 -0.004899661 0.011445946 15 1 -0.007907968 -0.003561836 0.018188699 16 1 0.001215116 -0.020674496 -0.019913520 17 1 0.016036483 -0.017420711 0.018310901 18 1 -0.008849499 0.007225887 -0.013232226 19 1 -0.011021361 -0.007367506 -0.013021551 20 1 -0.008964661 -0.022987388 0.001414545 21 1 -0.007934289 0.012918422 -0.005592976 22 1 0.020596485 0.019639016 0.008907414 23 1 0.000037830 0.012706811 -0.025563061 24 1 -0.010982302 0.008913077 0.013124224 25 1 0.018969711 0.002096879 0.008816788 ------------------------------------------------------------------- Cartesian Forces: Max 0.196572066 RMS 0.048388535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.183497193 RMS 0.021768403 Search for a saddle point. Step number 2 out of a maximum of 150 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 --- -0.02494 -0.00245 -0.00150 0.00013 0.00133 Eigenvalues --- 0.01122 0.01184 0.01240 0.01665 0.01753 Eigenvalues --- 0.01972 0.02317 0.02571 0.02930 0.03127 Eigenvalues --- 0.03259 0.03580 0.03606 0.03823 0.03923 Eigenvalues --- 0.03999 0.04098 0.04127 0.04217 0.04259 Eigenvalues --- 0.04595 0.04878 0.06601 0.06731 0.07075 Eigenvalues --- 0.07207 0.07900 0.08291 0.08402 0.09188 Eigenvalues --- 0.09423 0.10431 0.11300 0.11605 0.14796 Eigenvalues --- 0.15370 0.15797 0.18303 0.20843 0.22415 Eigenvalues --- 0.23880 0.29886 0.30723 0.31138 0.34431 Eigenvalues --- 0.36896 0.37587 0.37847 0.38044 0.38093 Eigenvalues --- 0.38283 0.38425 0.38650 0.39832 0.41549 Eigenvalues --- 0.41848 0.42084 0.42761 0.45333 0.50419 Eigenvalues --- 0.67091 0.97767 1.28946 1.31835 Eigenvectors required to have negative eigenvalues: R13 R9 D92 D78 D86 1 0.61472 0.49976 -0.15883 0.15283 0.14702 D80 D93 D67 A20 D87 1 -0.13339 -0.13101 0.12292 -0.12171 0.11557 RFO step: Lambda0=5.766967997D-02 Lambda=-1.51112322D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.04148956 RMS(Int)= 0.00171208 Iteration 2 RMS(Cart)= 0.00203933 RMS(Int)= 0.00049090 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00049090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89231 0.00044 0.00000 -0.02185 -0.02133 2.87098 R2 2.94603 0.00911 0.00000 -0.00327 -0.00318 2.94285 R3 2.06401 0.02129 0.00000 0.01735 0.01735 2.08136 R4 2.05911 0.01626 0.00000 0.01051 0.01051 2.06963 R5 2.94998 -0.05170 0.00000 -0.05262 -0.05244 2.89754 R6 2.52998 0.18350 0.00000 0.06762 0.06788 2.59785 R7 2.06552 0.02766 0.00000 0.01586 0.01586 2.08138 R8 2.06493 0.02801 0.00000 0.01660 0.01660 2.08153 R9 4.22415 -0.04799 0.00000 0.03930 0.03891 4.26305 R10 2.96054 -0.05481 0.00000 -0.04034 -0.04023 2.92031 R11 2.89802 0.00197 0.00000 -0.01164 -0.01209 2.88593 R12 2.05020 0.00818 0.00000 0.00573 0.00573 2.05593 R13 4.35630 -0.04223 0.00000 0.21573 0.21584 4.57214 R14 2.04908 0.00783 0.00000 0.00358 0.00358 2.05266 R15 2.78682 -0.00381 0.00000 -0.04273 -0.04350 2.74331 R16 2.87291 0.00027 0.00000 -0.03023 -0.03007 2.84285 R17 2.04846 0.00657 0.00000 0.00152 0.00152 2.04998 R18 2.83155 0.02130 0.00000 -0.00346 -0.00391 2.82764 R19 2.04663 0.00424 0.00000 0.00350 0.00350 2.05013 R20 2.06414 0.02803 0.00000 0.01642 0.01642 2.08056 R21 2.06642 0.02747 0.00000 0.01578 0.01578 2.08219 R22 2.05920 0.01877 0.00000 0.01251 0.01251 2.07171 R23 2.06300 0.02076 0.00000 0.01493 0.01493 2.07793 R24 2.59025 0.03588 0.00000 0.02490 0.02551 2.61576 R25 2.26205 0.03469 0.00000 0.01234 0.01234 2.27439 R26 2.57183 0.04354 0.00000 0.02398 0.02420 2.59603 R27 2.26262 0.04449 0.00000 0.01251 0.01251 2.27514 A1 1.92390 0.00989 0.00000 0.00749 0.00806 1.93196 A2 1.89531 -0.00302 0.00000 -0.00446 -0.00463 1.89068 A3 1.92868 0.00274 0.00000 0.00360 0.00334 1.93202 A4 1.92198 0.00516 0.00000 -0.00574 -0.00580 1.91618 A5 1.93564 -0.01444 0.00000 0.00636 0.00602 1.94166 A6 1.85686 -0.00049 0.00000 -0.00810 -0.00798 1.84888 A7 1.98761 -0.00907 0.00000 -0.00866 -0.00872 1.97889 A8 1.88120 -0.00018 0.00000 0.00657 0.00619 1.88739 A9 1.85998 -0.00367 0.00000 0.00268 0.00309 1.86307 A10 1.92573 0.00787 0.00000 -0.00159 -0.00133 1.92440 A11 1.93174 0.00813 0.00000 0.00303 0.00284 1.93458 A12 1.87272 -0.00341 0.00000 -0.00150 -0.00153 1.87120 A13 2.30905 -0.00836 0.00000 0.00559 0.00542 2.31447 A14 1.48266 0.01526 0.00000 0.00327 0.00285 1.48551 A15 1.77775 0.00185 0.00000 -0.02187 -0.02151 1.75624 A16 1.85448 -0.00935 0.00000 0.00350 0.00352 1.85800 A17 2.01701 -0.00249 0.00000 0.00151 0.00122 2.01823 A18 1.94101 0.01148 0.00000 0.01646 0.01665 1.95766 A19 1.86278 -0.01326 0.00000 0.00290 0.00232 1.86509 A20 1.36690 0.01815 0.00000 -0.03872 -0.03845 1.32845 A21 1.94520 0.01384 0.00000 0.02241 0.02140 1.96660 A22 2.33345 -0.00810 0.00000 -0.00832 -0.00904 2.32441 A23 2.03766 -0.00299 0.00000 0.02861 0.02845 2.06611 A24 1.78989 0.00355 0.00000 -0.01830 -0.01761 1.77228 A25 1.82450 0.01206 0.00000 -0.01194 -0.01299 1.81151 A26 1.74687 -0.00331 0.00000 -0.05781 -0.05675 1.69011 A27 1.81470 -0.00706 0.00000 -0.00344 -0.00310 1.81159 A28 1.90164 -0.00601 0.00000 0.00051 -0.00091 1.90073 A29 1.90225 0.00458 0.00000 0.02629 0.02585 1.92810 A30 2.22546 0.00183 0.00000 0.02776 0.02635 2.25180 A31 1.82705 0.01328 0.00000 0.00979 0.00909 1.83614 A32 1.79916 -0.00293 0.00000 -0.00516 -0.00528 1.79389 A33 1.59261 -0.00588 0.00000 -0.02219 -0.02142 1.57119 A34 1.85801 -0.00145 0.00000 0.00056 0.00104 1.85905 A35 2.05427 -0.00058 0.00000 0.01236 0.01190 2.06617 A36 2.23587 0.00068 0.00000 -0.00150 -0.00187 2.23400 A37 1.99879 -0.01362 0.00000 0.00912 0.00899 2.00778 A38 1.92875 0.00895 0.00000 -0.00062 -0.00026 1.92849 A39 1.92726 0.00949 0.00000 -0.00085 -0.00113 1.92613 A40 1.85820 -0.00243 0.00000 -0.00633 -0.00668 1.85152 A41 1.87298 0.00158 0.00000 -0.00067 -0.00026 1.87273 A42 1.87218 -0.00414 0.00000 -0.00138 -0.00141 1.87077 A43 1.92649 0.01546 0.00000 0.01080 0.01032 1.93681 A44 1.92572 -0.01426 0.00000 -0.00913 -0.00914 1.91658 A45 1.92127 0.00218 0.00000 -0.00583 -0.00559 1.91567 A46 1.93048 -0.00018 0.00000 0.00715 0.00733 1.93781 A47 1.88922 -0.00554 0.00000 -0.00450 -0.00432 1.88490 A48 1.86952 0.00208 0.00000 0.00118 0.00107 1.87058 A49 1.67329 0.05120 0.00000 0.04972 0.05048 1.72377 A50 2.29814 0.01187 0.00000 0.01412 0.01309 2.31123 A51 2.22844 -0.05357 0.00000 -0.04391 -0.04498 2.18346 A52 2.13614 -0.07048 0.00000 -0.07563 -0.07550 2.06064 A53 1.71370 0.03927 0.00000 0.04094 0.04080 1.75450 A54 2.24931 0.02409 0.00000 0.02125 0.02066 2.26997 A55 2.20507 -0.05010 0.00000 -0.03912 -0.03967 2.16540 D1 0.90601 0.01611 0.00000 0.00668 0.00666 0.91267 D2 -1.40505 0.02053 0.00000 0.02383 0.02395 -1.38110 D3 -3.13372 0.01209 0.00000 0.06110 0.06140 -3.07232 D4 -1.20090 0.00563 0.00000 0.01196 0.01180 -1.18910 D5 2.77122 0.01005 0.00000 0.02912 0.02910 2.80031 D6 1.04255 0.00161 0.00000 0.06639 0.06655 1.10909 D7 3.05179 0.00645 0.00000 0.02231 0.02226 3.07405 D8 0.74073 0.01087 0.00000 0.03947 0.03955 0.78028 D9 -0.98794 0.00243 0.00000 0.07674 0.07700 -0.91094 D10 0.10774 -0.00155 0.00000 -0.00733 -0.00728 0.10046 D11 2.24675 -0.00097 0.00000 0.00284 0.00273 2.24948 D12 -1.97674 -0.00580 0.00000 -0.00487 -0.00485 -1.98159 D13 2.19860 0.00425 0.00000 -0.01176 -0.01163 2.18696 D14 -1.94558 0.00482 0.00000 -0.00160 -0.00162 -1.94720 D15 0.11411 0.00000 0.00000 -0.00930 -0.00920 0.10492 D16 -2.03396 -0.00199 0.00000 -0.02142 -0.02141 -2.05537 D17 0.10505 -0.00142 0.00000 -0.01126 -0.01140 0.09365 D18 2.16474 -0.00624 0.00000 -0.01897 -0.01898 2.14577 D19 -1.08243 -0.00032 0.00000 -0.00216 -0.00205 -1.08448 D20 0.48312 0.01031 0.00000 -0.05661 -0.05630 0.42682 D21 3.01228 -0.00559 0.00000 -0.05528 -0.05522 2.95707 D22 3.05813 -0.00422 0.00000 0.00083 0.00096 3.05909 D23 -1.65951 0.00642 0.00000 -0.05362 -0.05329 -1.71279 D24 0.86966 -0.00948 0.00000 -0.05230 -0.05221 0.81745 D25 1.05251 0.00161 0.00000 -0.00189 -0.00179 1.05072 D26 2.61806 0.01224 0.00000 -0.05634 -0.05604 2.56202 D27 -1.13597 -0.00366 0.00000 -0.05501 -0.05495 -1.19092 D28 0.12271 0.00073 0.00000 0.01682 0.01753 0.14024 D29 2.22091 -0.00528 0.00000 0.01448 0.01491 2.23582 D30 -1.99369 0.00116 0.00000 0.01184 0.01229 -1.98140 D31 2.24076 -0.00003 0.00000 0.01809 0.01847 2.25923 D32 -1.94422 -0.00604 0.00000 0.01575 0.01584 -1.92837 D33 0.12437 0.00039 0.00000 0.01311 0.01323 0.13759 D34 -1.97225 0.00582 0.00000 0.01713 0.01751 -1.95474 D35 0.12596 -0.00019 0.00000 0.01479 0.01489 0.14084 D36 2.19454 0.00625 0.00000 0.01215 0.01227 2.20681 D37 0.72345 0.01643 0.00000 0.07596 0.07624 0.79968 D38 -1.21728 0.01445 0.00000 0.07383 0.07390 -1.14338 D39 2.80218 0.01626 0.00000 0.08366 0.08349 2.88568 D40 -1.15151 0.01669 0.00000 0.06707 0.06768 -1.08384 D41 -3.09224 0.01470 0.00000 0.06494 0.06534 -3.02690 D42 0.92722 0.01652 0.00000 0.07477 0.07494 1.00216 D43 -3.08265 0.00207 0.00000 0.04929 0.04983 -3.03282 D44 1.25981 0.00009 0.00000 0.04716 0.04750 1.30731 D45 -1.00391 0.00190 0.00000 0.05699 0.05709 -0.94682 D46 -0.78102 -0.01026 0.00000 -0.04149 -0.04088 -0.82190 D47 -2.91800 -0.01114 0.00000 -0.04192 -0.04140 -2.95939 D48 1.36494 -0.00597 0.00000 -0.03699 -0.03649 1.32845 D49 0.93157 -0.00117 0.00000 -0.03111 -0.03109 0.90049 D50 -1.20540 -0.00206 0.00000 -0.03155 -0.03160 -1.23701 D51 3.07754 0.00312 0.00000 -0.02662 -0.02670 3.05084 D52 3.09345 0.00483 0.00000 -0.00606 -0.00577 3.08769 D53 0.95648 0.00394 0.00000 -0.00649 -0.00628 0.95019 D54 -1.04377 0.00911 0.00000 -0.00156 -0.00138 -1.04515 D55 1.29281 -0.01682 0.00000 0.03171 0.03142 1.32423 D56 -0.84341 -0.00918 0.00000 0.03106 0.03089 -0.81251 D57 -2.88659 -0.00832 0.00000 0.02827 0.02805 -2.85854 D58 -1.02301 -0.01144 0.00000 0.02428 0.02427 -0.99874 D59 3.12396 -0.00379 0.00000 0.02362 0.02373 -3.13549 D60 1.08078 -0.00293 0.00000 0.02083 0.02089 1.10167 D61 3.05169 -0.00925 0.00000 0.00922 0.00909 3.06078 D62 0.91548 -0.00160 0.00000 0.00857 0.00856 0.92403 D63 -1.12771 -0.00074 0.00000 0.00578 0.00571 -1.12199 D64 1.32559 -0.01533 0.00000 0.05780 0.05768 1.38327 D65 -2.98944 -0.01933 0.00000 0.03417 0.03440 -2.95504 D66 -0.66871 -0.02228 0.00000 0.03479 0.03546 -0.63325 D67 -0.45573 -0.01398 0.00000 0.08984 0.08947 -0.36626 D68 1.51243 -0.01798 0.00000 0.06621 0.06619 1.57862 D69 -2.45003 -0.02094 0.00000 0.06683 0.06725 -2.38278 D70 -3.04354 0.00143 0.00000 0.07723 0.07718 -2.96636 D71 -1.07538 -0.00257 0.00000 0.05360 0.05390 -1.02148 D72 1.24534 -0.00552 0.00000 0.05423 0.05496 1.30031 D73 -0.08131 -0.00048 0.00000 -0.05888 -0.05792 -0.13923 D74 1.81671 0.00105 0.00000 -0.06047 -0.05972 1.75699 D75 -1.81587 -0.00096 0.00000 -0.04261 -0.04200 -1.85786 D76 -1.93631 0.00022 0.00000 0.01088 0.01100 -1.92531 D77 -0.03828 0.00175 0.00000 0.00929 0.00920 -0.02909 D78 2.61232 -0.00026 0.00000 0.02715 0.02692 2.63925 D79 1.85034 -0.00101 0.00000 -0.05764 -0.05719 1.79314 D80 -2.53483 0.00052 0.00000 -0.05923 -0.05899 -2.59382 D81 0.11578 -0.00149 0.00000 -0.04137 -0.04127 0.07451 D82 -2.13700 -0.00995 0.00000 0.03437 0.03539 -2.10160 D83 1.42184 -0.02034 0.00000 -0.00291 -0.00307 1.41877 D84 -0.22920 0.00007 0.00000 -0.00327 -0.00231 -0.23151 D85 -2.95354 -0.01032 0.00000 -0.04055 -0.04078 -2.99432 D86 2.11336 0.00193 0.00000 0.07771 0.07904 2.19239 D87 -0.61099 -0.00846 0.00000 0.04043 0.04057 -0.57042 D88 2.20845 0.01086 0.00000 -0.00043 -0.00230 2.20615 D89 -1.41739 0.02148 0.00000 0.03297 0.03244 -1.38495 D90 0.29076 -0.00209 0.00000 -0.00935 -0.01057 0.28019 D91 2.94810 0.00854 0.00000 0.02405 0.02417 2.97227 D92 -2.29161 0.00079 0.00000 -0.03506 -0.03592 -2.32754 D93 0.36573 0.01142 0.00000 -0.00166 -0.00118 0.36455 D94 0.51661 -0.03755 0.00000 -0.04328 -0.04136 0.47525 D95 -3.01744 -0.00635 0.00000 0.01077 0.01092 -3.00652 D96 -0.55022 0.04131 0.00000 0.05142 0.04968 -0.50054 D97 3.05807 0.00279 0.00000 -0.00371 -0.00389 3.05418 Item Value Threshold Converged? Maximum Force 0.183497 0.000450 NO RMS Force 0.021768 0.000300 NO Maximum Displacement 0.183657 0.001800 NO RMS Displacement 0.042173 0.001200 NO Predicted change in Energy=-2.983208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.101967 -0.594286 2.102169 2 6 0 3.390596 -0.826221 0.029429 3 6 0 2.326094 1.350633 0.481438 4 6 0 2.108451 -1.272010 0.742465 5 6 0 -0.110454 -0.321609 0.906934 6 6 0 0.088930 1.080295 0.587026 7 6 0 3.448522 0.529294 -0.192137 8 6 0 2.313820 0.941265 1.952665 9 6 0 -0.692662 -1.017353 -0.293109 10 8 0 -1.046861 0.098036 -1.032342 11 6 0 -0.333339 1.255716 -0.837720 12 8 0 -0.490620 2.261121 -1.481087 13 8 0 -1.138197 -2.123874 -0.453260 14 1 0 2.914416 -1.025564 2.707994 15 1 0 1.174705 -0.816439 2.640958 16 1 0 3.459758 -1.371951 -0.924782 17 1 0 4.233775 -1.157303 0.656113 18 1 0 2.392110 2.429316 0.356052 19 1 0 1.894609 -2.335225 0.803458 20 1 0 -0.365207 -0.439135 1.954830 21 1 0 0.038915 1.805257 1.392566 22 1 0 4.396904 0.941476 0.185809 23 1 0 3.408001 0.743242 -1.272256 24 1 0 1.534026 1.479385 2.504229 25 1 0 3.279705 1.227904 2.393130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.451654 0.000000 3 C 2.541595 2.464989 0.000000 4 C 1.519258 1.533311 2.644571 0.000000 5 C 2.529377 3.644448 2.985667 2.419474 0.000000 6 C 3.025260 3.853144 2.255911 3.104186 1.451699 7 C 2.887815 1.374725 1.545363 2.431865 3.820773 8 C 1.557289 2.825294 1.527167 2.530878 2.926689 9 C 3.704901 4.100433 3.914098 2.997249 1.504370 10 O 4.496620 4.655387 3.903505 3.870783 2.194026 11 C 4.242189 4.353630 2.970146 3.853404 2.362509 12 O 5.264464 5.184320 3.551672 4.917557 3.538031 13 O 4.400968 4.735700 4.994714 3.563167 2.480835 14 H 1.101407 2.727855 3.309076 2.138601 3.590155 15 H 1.095200 3.424960 3.268856 2.164186 2.214346 16 H 3.407460 1.101418 3.267278 2.148425 4.147868 17 H 2.636791 1.101499 3.155868 2.130168 4.430985 18 H 3.503609 3.420845 1.087951 3.732237 3.759507 19 H 2.181860 2.261457 3.724973 1.086220 2.843525 20 H 2.476435 4.238284 3.552077 2.877932 1.084802 21 H 3.243074 4.473990 2.503602 3.764994 2.186712 22 H 3.361210 2.040065 2.131445 3.232089 4.736210 23 H 3.857648 2.039093 2.148230 3.131960 4.273442 24 H 2.187309 3.858407 2.176151 3.317220 2.915347 25 H 2.189087 3.133499 2.139860 3.216535 4.012848 6 7 8 9 10 6 C 0.000000 7 C 3.492500 0.000000 8 C 2.614275 2.461187 0.000000 9 C 2.405338 4.421732 4.233038 0.000000 10 O 2.208440 4.593517 4.573344 1.384202 0.000000 11 C 1.496324 3.904733 3.859090 2.364859 1.373759 12 O 2.450983 4.491932 4.625749 3.492922 2.278094 13 O 3.585350 5.305231 5.205763 1.203553 2.297948 14 H 4.112970 3.333708 2.190811 4.692302 5.562761 15 H 2.999190 3.873973 2.204734 3.483701 4.389163 16 H 4.434135 2.037554 3.865726 4.215132 4.741523 17 H 4.710771 2.044691 3.125902 5.019003 5.684354 18 H 2.679150 2.242008 2.183942 4.670841 4.380528 19 H 3.869509 3.407539 3.497398 3.103742 4.235937 20 H 2.094229 4.482393 3.013751 2.344097 3.110692 21 H 1.084880 3.970489 2.497076 3.368060 3.158115 22 H 4.328844 1.100984 2.731486 5.474491 5.641796 23 H 3.819263 1.101850 3.411240 4.568792 4.507732 24 H 2.433772 3.440692 1.096301 4.360841 4.590909 25 H 3.669448 2.683312 1.099593 5.294975 5.632907 11 12 13 14 15 11 C 0.000000 12 O 1.203951 0.000000 13 O 3.495316 4.550162 0.000000 14 H 5.322052 6.320203 5.255805 0.000000 15 H 4.320789 5.407027 4.078368 1.753517 0.000000 16 H 4.615170 5.395755 4.682831 3.689775 4.271365 17 H 5.377056 6.210729 5.569834 2.443006 3.662473 18 H 3.198515 3.422499 5.818041 4.211963 4.151843 19 H 4.533439 5.659934 3.289668 2.526356 2.490257 20 H 3.266783 4.371800 3.038874 3.415711 1.727558 21 H 2.326960 2.957381 4.497859 4.244102 3.117979 22 H 4.849902 5.329906 6.359412 3.525398 4.415947 23 H 3.801194 4.188892 5.436822 4.383456 4.767962 24 H 3.834802 4.537957 5.373173 2.867362 2.327791 25 H 4.846984 5.503857 6.233315 2.304494 2.944789 16 17 18 19 20 16 H 0.000000 17 H 1.773247 0.000000 18 H 4.150908 4.042970 0.000000 19 H 2.522776 2.623149 4.811292 0.000000 20 H 4.877772 4.832501 4.287995 3.166635 0.000000 21 H 5.212189 5.188061 2.646005 4.575395 2.348776 22 H 2.731959 2.157005 2.502369 4.168901 5.264335 23 H 2.144168 2.830650 2.554656 4.009476 5.103841 24 H 4.857641 4.201940 2.500669 4.192122 2.754931 25 H 4.219029 3.101080 2.526045 4.140222 4.031936 21 22 23 24 25 21 H 0.000000 22 H 4.603743 0.000000 23 H 4.424918 1.772901 0.000000 24 H 1.891387 3.722968 4.279665 0.000000 25 H 3.440521 2.490470 3.699515 1.767195 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 1.787596 -0.980059 1.030778 2 6 0 2.136377 -0.534233 -1.354635 3 6 0 1.296576 1.311396 0.046991 4 6 0 1.260503 -1.301839 -0.357305 5 6 0 -0.724322 -0.715751 0.896020 6 6 0 -0.701753 0.735555 0.921188 7 6 0 2.070179 0.830309 -1.201304 8 6 0 1.887298 0.560135 1.238164 9 6 0 -1.725283 -1.169898 -0.131090 10 8 0 -2.371876 0.035539 -0.342883 11 6 0 -1.666158 1.194218 -0.126923 12 8 0 -2.091524 2.296255 -0.359465 13 8 0 -2.173048 -2.252948 -0.405042 14 1 0 2.784597 -1.435926 1.136941 15 1 0 1.161255 -1.444402 1.799898 16 1 0 1.827137 -0.819087 -2.372648 17 1 0 3.167692 -0.894815 -1.214381 18 1 0 1.282647 2.387524 0.206346 19 1 0 1.112888 -2.366694 -0.512766 20 1 0 -0.532495 -1.115413 1.886106 21 1 0 -0.438865 1.231214 1.849722 22 1 0 3.081104 1.258266 -1.117353 23 1 0 1.593085 1.292163 -2.080591 24 1 0 1.384258 0.842886 2.170300 25 1 0 2.942204 0.854517 1.336244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1638687 0.7018800 0.5650999 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.7330588932 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.015455 0.001281 -0.003501 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.111810744003 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0023 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 0.011317038 0.015020053 -0.026076030 2 6 -0.060314659 -0.133925177 0.016665307 3 6 -0.003382825 -0.023751676 0.051504506 4 6 0.003093970 0.030555108 0.056709449 5 6 0.052536853 -0.006417813 -0.020366299 6 6 0.081019431 -0.014810443 -0.017043903 7 6 -0.045327602 0.147280950 -0.022702416 8 6 -0.003541460 -0.022034958 -0.025350815 9 6 0.009432440 0.057536514 0.080426293 10 8 -0.042634085 -0.028263066 -0.116784253 11 6 -0.008073659 -0.001237107 0.088745520 12 8 -0.000260149 0.013380595 -0.037150706 13 8 -0.005224178 -0.021477689 -0.024090513 14 1 0.013979193 -0.002682226 0.008294714 15 1 -0.005484440 -0.003610357 0.014916749 16 1 0.002304441 -0.014736806 -0.015035857 17 1 0.012440914 -0.012555142 0.013315520 18 1 -0.009738466 0.005459107 -0.011815008 19 1 -0.011935000 -0.004687273 -0.013505208 20 1 -0.006666089 -0.022483998 0.001328443 21 1 -0.005592064 0.012553136 -0.006923791 22 1 0.015504716 0.014196981 0.006312706 23 1 0.000546510 0.008961075 -0.018947653 24 1 -0.008073814 0.006601337 0.010373340 25 1 0.014072985 0.001128873 0.007199905 ------------------------------------------------------------------- Cartesian Forces: Max 0.147280950 RMS 0.037757558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133770040 RMS 0.016540349 Search for a saddle point. Step number 3 out of a maximum of 150 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 --- -0.03251 -0.00196 -0.00169 0.00012 0.00144 Eigenvalues --- 0.01156 0.01188 0.01277 0.01678 0.01778 Eigenvalues --- 0.01961 0.02323 0.02569 0.02928 0.03119 Eigenvalues --- 0.03256 0.03585 0.03608 0.03828 0.03921 Eigenvalues --- 0.03999 0.04101 0.04139 0.04253 0.04308 Eigenvalues --- 0.04598 0.04883 0.06594 0.06731 0.07072 Eigenvalues --- 0.07201 0.07897 0.08293 0.08417 0.09179 Eigenvalues --- 0.09422 0.10349 0.11298 0.11581 0.14713 Eigenvalues --- 0.15343 0.15762 0.18553 0.20975 0.22404 Eigenvalues --- 0.23889 0.29885 0.30708 0.31130 0.34470 Eigenvalues --- 0.36891 0.37586 0.37842 0.38044 0.38090 Eigenvalues --- 0.38284 0.38431 0.38650 0.39807 0.41547 Eigenvalues --- 0.41847 0.42084 0.42731 0.45297 0.50342 Eigenvalues --- 0.67019 0.97345 1.28938 1.31821 Eigenvectors required to have negative eigenvalues: R13 R9 D86 D78 D92 1 0.64107 0.46675 0.14144 0.13591 -0.13527 D67 A20 D80 D69 D87 1 0.13498 -0.12601 -0.12575 0.11402 0.11271 RFO step: Lambda0=4.490313792D-02 Lambda=-1.08667162D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.04781929 RMS(Int)= 0.00262666 Iteration 2 RMS(Cart)= 0.00390068 RMS(Int)= 0.00047412 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00047411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87098 0.00046 0.00000 -0.02454 -0.02387 2.84711 R2 2.94285 0.00641 0.00000 -0.00423 -0.00411 2.93874 R3 2.08136 0.01592 0.00000 0.01696 0.01696 2.09831 R4 2.06963 0.01271 0.00000 0.01111 0.01111 2.08074 R5 2.89754 -0.03760 0.00000 -0.04493 -0.04460 2.85294 R6 2.59785 0.13377 0.00000 0.06587 0.06605 2.66391 R7 2.08138 0.02047 0.00000 0.01401 0.01401 2.09538 R8 2.08153 0.02087 0.00000 0.01563 0.01563 2.09716 R9 4.26305 -0.04286 0.00000 -0.01848 -0.01888 4.24418 R10 2.92031 -0.04140 0.00000 -0.03238 -0.03251 2.88781 R11 2.88593 0.00209 0.00000 -0.01115 -0.01173 2.87419 R12 2.05593 0.00618 0.00000 0.00584 0.00584 2.06177 R13 4.57214 -0.03611 0.00000 0.23309 0.23322 4.80536 R14 2.05266 0.00618 0.00000 0.00350 0.00350 2.05615 R15 2.74331 -0.00441 0.00000 -0.03168 -0.03205 2.71127 R16 2.84285 -0.00202 0.00000 -0.02307 -0.02283 2.82002 R17 2.04998 0.00528 0.00000 0.00166 0.00166 2.05164 R18 2.82764 0.01360 0.00000 0.00280 0.00247 2.83011 R19 2.05013 0.00351 0.00000 0.00516 0.00516 2.05529 R20 2.08056 0.02084 0.00000 0.01542 0.01542 2.09597 R21 2.08219 0.02029 0.00000 0.01403 0.01403 2.09622 R22 2.07171 0.01420 0.00000 0.01233 0.01233 2.08404 R23 2.07793 0.01554 0.00000 0.01367 0.01367 2.09160 R24 2.61576 0.02705 0.00000 0.02048 0.02084 2.63661 R25 2.27439 0.02489 0.00000 0.01034 0.01034 2.28472 R26 2.59603 0.03268 0.00000 0.01770 0.01759 2.61362 R27 2.27514 0.03106 0.00000 0.00951 0.00951 2.28464 A1 1.93196 0.00694 0.00000 0.01030 0.01105 1.94301 A2 1.89068 -0.00178 0.00000 -0.00565 -0.00580 1.88488 A3 1.93202 0.00243 0.00000 0.00101 0.00058 1.93260 A4 1.91618 0.00351 0.00000 -0.00843 -0.00853 1.90765 A5 1.94166 -0.01061 0.00000 0.00808 0.00768 1.94934 A6 1.84888 -0.00060 0.00000 -0.00662 -0.00648 1.84240 A7 1.97889 -0.00606 0.00000 -0.01197 -0.01185 1.96704 A8 1.88739 0.00037 0.00000 0.00926 0.00890 1.89629 A9 1.86307 -0.00269 0.00000 0.00477 0.00502 1.86809 A10 1.92440 0.00548 0.00000 -0.00027 -0.00027 1.92413 A11 1.93458 0.00529 0.00000 0.00018 0.00016 1.93474 A12 1.87120 -0.00259 0.00000 -0.00113 -0.00115 1.87005 A13 2.31447 -0.00845 0.00000 0.00308 0.00263 2.31710 A14 1.48551 0.01263 0.00000 0.01408 0.01375 1.49926 A15 1.75624 0.00081 0.00000 -0.02312 -0.02290 1.73334 A16 1.85800 -0.00616 0.00000 0.00833 0.00817 1.86617 A17 2.01823 -0.00132 0.00000 -0.00519 -0.00558 2.01265 A18 1.95766 0.00922 0.00000 0.01607 0.01647 1.97413 A19 1.86509 -0.00931 0.00000 0.01672 0.01579 1.88089 A20 1.32845 0.01439 0.00000 -0.04322 -0.04304 1.28541 A21 1.96660 0.01166 0.00000 0.02605 0.02451 1.99110 A22 2.32441 -0.00756 0.00000 -0.02330 -0.02349 2.30092 A23 2.06611 -0.00190 0.00000 0.02860 0.02749 2.09360 A24 1.77228 0.00230 0.00000 -0.01518 -0.01428 1.75801 A25 1.81151 0.00918 0.00000 -0.02285 -0.02430 1.78721 A26 1.69011 -0.00280 0.00000 -0.05399 -0.05317 1.63694 A27 1.81159 -0.00557 0.00000 0.00415 0.00448 1.81608 A28 1.90073 -0.00486 0.00000 -0.00033 -0.00156 1.89918 A29 1.92810 0.00488 0.00000 0.02964 0.02936 1.95746 A30 2.25180 0.00054 0.00000 0.01767 0.01637 2.26817 A31 1.83614 0.01019 0.00000 0.01475 0.01352 1.84966 A32 1.79389 -0.00111 0.00000 0.00941 0.00919 1.80308 A33 1.57119 -0.00511 0.00000 -0.01512 -0.01431 1.55688 A34 1.85905 -0.00182 0.00000 -0.00031 0.00037 1.85942 A35 2.06617 0.00063 0.00000 0.01133 0.01088 2.07705 A36 2.23400 -0.00009 0.00000 -0.01453 -0.01464 2.21936 A37 2.00778 -0.01003 0.00000 0.01142 0.01119 2.01897 A38 1.92849 0.00583 0.00000 -0.00513 -0.00469 1.92380 A39 1.92613 0.00698 0.00000 -0.00095 -0.00128 1.92484 A40 1.85152 -0.00154 0.00000 -0.00603 -0.00626 1.84526 A41 1.87273 0.00184 0.00000 0.00086 0.00122 1.87395 A42 1.87077 -0.00320 0.00000 -0.00089 -0.00093 1.86984 A43 1.93681 0.01216 0.00000 0.00849 0.00788 1.94469 A44 1.91658 -0.01095 0.00000 -0.00880 -0.00877 1.90781 A45 1.91567 0.00117 0.00000 -0.00618 -0.00590 1.90977 A46 1.93781 0.00009 0.00000 0.00546 0.00573 1.94353 A47 1.88490 -0.00415 0.00000 -0.00046 -0.00031 1.88459 A48 1.87058 0.00146 0.00000 0.00123 0.00109 1.87167 A49 1.72377 0.03955 0.00000 0.03621 0.03654 1.76031 A50 2.31123 0.00964 0.00000 0.02228 0.02152 2.33275 A51 2.18346 -0.04200 0.00000 -0.04020 -0.04134 2.14211 A52 2.06064 -0.05252 0.00000 -0.05483 -0.05449 2.00615 A53 1.75450 0.03083 0.00000 0.02895 0.02839 1.78290 A54 2.26997 0.01858 0.00000 0.02590 0.02549 2.29546 A55 2.16540 -0.03915 0.00000 -0.03179 -0.03246 2.13294 D1 0.91267 0.01112 0.00000 -0.00468 -0.00484 0.90783 D2 -1.38110 0.01578 0.00000 0.02880 0.02899 -1.35211 D3 -3.07232 0.00993 0.00000 0.06759 0.06799 -3.00432 D4 -1.18910 0.00373 0.00000 0.00301 0.00267 -1.18643 D5 2.80031 0.00839 0.00000 0.03649 0.03651 2.83682 D6 1.10909 0.00254 0.00000 0.07529 0.07551 1.18461 D7 3.07405 0.00414 0.00000 0.01368 0.01346 3.08751 D8 0.78028 0.00880 0.00000 0.04716 0.04729 0.82757 D9 -0.91094 0.00296 0.00000 0.08596 0.08630 -0.82464 D10 0.10046 -0.00144 0.00000 0.00007 0.00001 0.10047 D11 2.24948 -0.00064 0.00000 0.00668 0.00652 2.25600 D12 -1.98159 -0.00466 0.00000 -0.00072 -0.00073 -1.98232 D13 2.18696 0.00295 0.00000 -0.00584 -0.00576 2.18120 D14 -1.94720 0.00374 0.00000 0.00076 0.00075 -1.94645 D15 0.10492 -0.00028 0.00000 -0.00663 -0.00651 0.09841 D16 -2.05537 -0.00199 0.00000 -0.01435 -0.01443 -2.06980 D17 0.09365 -0.00120 0.00000 -0.00774 -0.00792 0.08573 D18 2.14577 -0.00522 0.00000 -0.01514 -0.01517 2.13060 D19 -1.08448 0.00040 0.00000 0.01465 0.01468 -1.06981 D20 0.42682 0.01000 0.00000 -0.03595 -0.03599 0.39083 D21 2.95707 -0.00570 0.00000 -0.06068 -0.06115 2.89591 D22 3.05909 -0.00283 0.00000 0.01627 0.01654 3.07562 D23 -1.71279 0.00677 0.00000 -0.03433 -0.03413 -1.74692 D24 0.81745 -0.00893 0.00000 -0.05906 -0.05929 0.75816 D25 1.05072 0.00135 0.00000 0.01068 0.01093 1.06165 D26 2.56202 0.01095 0.00000 -0.03991 -0.03973 2.52229 D27 -1.19092 -0.00475 0.00000 -0.06464 -0.06490 -1.25582 D28 0.14024 0.00066 0.00000 0.00604 0.00665 0.14689 D29 2.23582 -0.00398 0.00000 0.00228 0.00273 2.23855 D30 -1.98140 0.00006 0.00000 -0.00262 -0.00212 -1.98352 D31 2.25923 0.00093 0.00000 0.00947 0.00970 2.26893 D32 -1.92837 -0.00372 0.00000 0.00572 0.00578 -1.92259 D33 0.13759 0.00032 0.00000 0.00082 0.00093 0.13852 D34 -1.95474 0.00450 0.00000 0.00802 0.00821 -1.94653 D35 0.14084 -0.00014 0.00000 0.00426 0.00429 0.14513 D36 2.20681 0.00390 0.00000 -0.00064 -0.00056 2.20625 D37 0.79968 0.01435 0.00000 0.10729 0.10768 0.90736 D38 -1.14338 0.01320 0.00000 0.09889 0.09882 -1.04456 D39 2.88568 0.01499 0.00000 0.11671 0.11661 3.00229 D40 -1.08384 0.01271 0.00000 0.08198 0.08280 -1.00103 D41 -3.02690 0.01155 0.00000 0.07358 0.07394 -2.95296 D42 1.00216 0.01335 0.00000 0.09140 0.09173 1.09389 D43 -3.03282 0.00122 0.00000 0.06286 0.06361 -2.96921 D44 1.30731 0.00006 0.00000 0.05446 0.05475 1.36205 D45 -0.94682 0.00186 0.00000 0.07228 0.07254 -0.87428 D46 -0.82190 -0.00999 0.00000 -0.05859 -0.05783 -0.87973 D47 -2.95939 -0.00989 0.00000 -0.05489 -0.05433 -3.01373 D48 1.32845 -0.00635 0.00000 -0.05141 -0.05088 1.27757 D49 0.90049 -0.00168 0.00000 -0.02900 -0.02884 0.87164 D50 -1.23701 -0.00157 0.00000 -0.02530 -0.02534 -1.26235 D51 3.05084 0.00197 0.00000 -0.02183 -0.02189 3.02895 D52 3.08769 0.00459 0.00000 -0.00491 -0.00452 3.08316 D53 0.95019 0.00469 0.00000 -0.00121 -0.00102 0.94917 D54 -1.04515 0.00823 0.00000 0.00226 0.00243 -1.04271 D55 1.32423 -0.01331 0.00000 0.03371 0.03336 1.35759 D56 -0.81251 -0.00787 0.00000 0.03522 0.03502 -0.77749 D57 -2.85854 -0.00720 0.00000 0.03092 0.03065 -2.82790 D58 -0.99874 -0.00751 0.00000 0.02456 0.02450 -0.97424 D59 -3.13549 -0.00207 0.00000 0.02607 0.02616 -3.10933 D60 1.10167 -0.00140 0.00000 0.02178 0.02179 1.12345 D61 3.06078 -0.00757 0.00000 0.01406 0.01395 3.07473 D62 0.92403 -0.00213 0.00000 0.01557 0.01561 0.93965 D63 -1.12199 -0.00146 0.00000 0.01127 0.01124 -1.11076 D64 1.38327 -0.01153 0.00000 0.06840 0.06815 1.45142 D65 -2.95504 -0.01546 0.00000 0.04612 0.04684 -2.90820 D66 -0.63325 -0.01831 0.00000 0.04305 0.04369 -0.58956 D67 -0.36626 -0.01244 0.00000 0.08281 0.08196 -0.28430 D68 1.57862 -0.01637 0.00000 0.06054 0.06065 1.63927 D69 -2.38278 -0.01921 0.00000 0.05747 0.05750 -2.32528 D70 -2.96636 0.00193 0.00000 0.09288 0.09219 -2.87417 D71 -1.02148 -0.00200 0.00000 0.07060 0.07087 -0.95060 D72 1.30031 -0.00485 0.00000 0.06753 0.06772 1.36803 D73 -0.13923 -0.00159 0.00000 -0.06834 -0.06738 -0.20661 D74 1.75699 0.00059 0.00000 -0.05201 -0.05142 1.70557 D75 -1.85786 -0.00172 0.00000 -0.06301 -0.06223 -1.92010 D76 -1.92531 -0.00062 0.00000 0.00074 0.00097 -1.92434 D77 -0.02909 0.00156 0.00000 0.01706 0.01693 -0.01216 D78 2.63925 -0.00074 0.00000 0.00606 0.00611 2.64536 D79 1.79314 -0.00146 0.00000 -0.06288 -0.06288 1.73027 D80 -2.59382 0.00072 0.00000 -0.04656 -0.04692 -2.64073 D81 0.07451 -0.00159 0.00000 -0.05756 -0.05773 0.01679 D82 -2.10160 -0.00478 0.00000 0.03513 0.03576 -2.06585 D83 1.41877 -0.01664 0.00000 -0.00694 -0.00697 1.41180 D84 -0.23151 0.00292 0.00000 -0.01102 -0.01095 -0.24246 D85 -2.99432 -0.00894 0.00000 -0.05309 -0.05367 -3.04799 D86 2.19239 0.00526 0.00000 0.07148 0.07193 2.26432 D87 -0.57042 -0.00660 0.00000 0.02942 0.02920 -0.54121 D88 2.20615 0.00487 0.00000 0.00528 0.00379 2.20994 D89 -1.38495 0.01754 0.00000 0.04815 0.04765 -1.33730 D90 0.28019 -0.00526 0.00000 -0.01461 -0.01499 0.26519 D91 2.97227 0.00741 0.00000 0.02825 0.02886 3.00114 D92 -2.32754 -0.00284 0.00000 -0.01225 -0.01285 -2.34039 D93 0.36455 0.00982 0.00000 0.03062 0.03101 0.39556 D94 0.47525 -0.02941 0.00000 -0.02167 -0.02032 0.45493 D95 -3.00652 -0.00530 0.00000 0.03294 0.03229 -2.97423 D96 -0.50054 0.03240 0.00000 0.03413 0.03296 -0.46757 D97 3.05418 0.00244 0.00000 -0.02380 -0.02346 3.03073 Item Value Threshold Converged? Maximum Force 0.133770 0.000450 NO RMS Force 0.016540 0.000300 NO Maximum Displacement 0.219457 0.001800 NO RMS Displacement 0.049146 0.001200 NO Predicted change in Energy=-2.293221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117920 -0.635134 2.081772 2 6 0 3.402614 -0.833510 0.020825 3 6 0 2.318302 1.351635 0.509492 4 6 0 2.151967 -1.296471 0.728479 5 6 0 -0.154242 -0.249581 0.955856 6 6 0 0.086098 1.111669 0.571513 7 6 0 3.427933 0.561166 -0.182720 8 6 0 2.297318 0.905046 1.963256 9 6 0 -0.713675 -0.988330 -0.213850 10 8 0 -1.051267 0.071009 -1.056763 11 6 0 -0.312952 1.225112 -0.867508 12 8 0 -0.416794 2.183432 -1.597219 13 8 0 -1.145135 -2.107524 -0.365457 14 1 0 2.946465 -1.055405 2.689909 15 1 0 1.193931 -0.896933 2.620366 16 1 0 3.477948 -1.364340 -0.949766 17 1 0 4.265087 -1.158220 0.639119 18 1 0 2.376299 2.435118 0.395153 19 1 0 1.896762 -2.354066 0.744609 20 1 0 -0.382741 -0.342222 2.013166 21 1 0 0.038722 1.889976 1.329729 22 1 0 4.380272 0.986508 0.194543 23 1 0 3.373092 0.792758 -1.266162 24 1 0 1.495205 1.410064 2.526990 25 1 0 3.258834 1.200213 2.425239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436656 0.000000 3 C 2.541548 2.487848 0.000000 4 C 1.506628 1.509710 2.662346 0.000000 5 C 2.564968 3.723772 2.979363 2.542888 0.000000 6 C 3.075794 3.884104 2.245922 3.176727 1.434742 7 C 2.876663 1.409678 1.528162 2.430881 3.845210 8 C 1.555116 2.831483 1.520957 2.528335 2.891049 9 C 3.662316 4.125879 3.897633 3.032300 1.492289 10 O 4.515838 4.670804 3.930287 3.913797 2.226672 11 C 4.250636 4.339642 2.972480 3.870579 2.350439 12 O 5.282429 5.129121 3.551178 4.910919 3.536477 13 O 4.336403 4.738601 4.972595 3.567266 2.485898 14 H 1.110380 2.716858 3.307967 2.129917 3.642894 15 H 1.101081 3.411732 3.282691 2.157939 2.237684 16 H 3.401712 1.108830 3.294045 2.139939 4.250516 17 H 2.639166 1.109767 3.179017 2.119522 4.522877 18 H 3.512533 3.446357 1.091042 3.753157 3.731706 19 H 2.188982 2.259102 3.737003 1.088070 2.946201 20 H 2.518693 4.305776 3.525028 2.997626 1.085679 21 H 3.356310 4.521767 2.481751 3.870498 2.180532 22 H 3.362973 2.073273 2.117600 3.234567 4.761232 23 H 3.850064 2.074116 2.139596 3.136019 4.297198 24 H 2.183764 3.866872 2.179725 3.315314 2.818432 25 H 2.188184 3.152445 2.139536 3.215210 3.988743 6 7 8 9 10 6 C 0.000000 7 C 3.469839 0.000000 8 C 2.620904 2.449848 0.000000 9 C 2.380426 4.422083 4.170221 0.000000 10 O 2.242288 4.589928 4.585756 1.395232 0.000000 11 C 1.497629 3.860567 3.863829 2.342472 1.383069 12 O 2.470824 4.406186 4.655926 3.473028 2.270898 13 O 3.571701 5.297947 5.133124 1.209023 2.287514 14 H 4.167195 3.331232 2.189243 4.672573 5.593588 15 H 3.075642 3.869639 2.212778 3.417615 4.415779 16 H 4.466493 2.073266 3.876815 4.272313 4.752417 17 H 4.756146 2.081474 3.143648 5.054156 5.714074 18 H 2.650970 2.225212 2.192328 4.651755 4.409681 19 H 3.914050 3.420964 3.502479 3.098106 4.220996 20 H 2.100470 4.489907 2.956499 2.342343 3.168935 21 H 1.087611 3.942079 2.544150 3.351624 3.192501 22 H 4.312506 1.109142 2.733803 5.478601 5.648498 23 H 3.779297 1.109274 3.405736 4.580535 4.487730 24 H 2.428686 3.434908 1.102826 4.259536 4.595745 25 H 3.675649 2.690432 1.106826 5.247413 5.654769 11 12 13 14 15 11 C 0.000000 12 O 1.208982 0.000000 13 O 3.471461 4.523274 0.000000 14 H 5.336644 6.338851 5.213770 0.000000 15 H 4.351900 5.465446 3.981444 1.761058 0.000000 16 H 4.591617 5.308002 4.718753 3.691226 4.263924 17 H 5.376676 6.171536 5.583982 2.440303 3.664098 18 H 3.207881 3.440096 5.797811 4.216010 4.177575 19 H 4.504694 5.605852 3.247486 2.563706 2.477029 20 H 3.280196 4.406241 3.058657 3.471343 1.778283 21 H 2.322406 2.976682 4.500575 4.356642 3.281328 22 H 4.817805 5.258791 6.357417 3.528748 4.425465 23 H 3.732663 4.050531 5.444012 4.387279 4.765386 24 H 3.850488 4.611175 5.264130 2.865525 2.328458 25 H 4.858030 5.536887 6.174467 2.292474 2.949563 16 17 18 19 20 16 H 0.000000 17 H 1.785113 0.000000 18 H 4.178316 4.066832 0.000000 19 H 2.520042 2.655209 4.825801 0.000000 20 H 4.972788 4.914893 4.236022 3.294373 0.000000 21 H 5.254993 5.256483 2.575826 4.669750 2.372219 22 H 2.765885 2.193348 2.480852 4.198789 5.268701 23 H 2.182699 2.869158 2.539864 4.015625 5.113556 24 H 4.869951 4.222841 2.524241 4.184113 2.619390 25 H 4.244479 3.124897 2.534779 4.160848 3.976176 21 22 23 24 25 21 H 0.000000 22 H 4.577550 0.000000 23 H 4.365840 1.784829 0.000000 24 H 1.945531 3.734076 4.277327 0.000000 25 H 3.470596 2.505853 3.715578 1.778982 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 1.795987 -1.052060 0.941756 2 6 0 2.142220 -0.449577 -1.393716 3 6 0 1.291518 1.308751 0.147055 4 6 0 1.297111 -1.283232 -0.460959 5 6 0 -0.746626 -0.714161 0.941031 6 6 0 -0.717851 0.720172 0.959568 7 6 0 2.046661 0.931287 -1.126742 8 6 0 1.871877 0.465670 1.272092 9 6 0 -1.711809 -1.162694 -0.104994 10 8 0 -2.388950 0.028927 -0.366125 11 6 0 -1.667556 1.179359 -0.103494 12 8 0 -2.082585 2.278969 -0.386769 13 8 0 -2.138359 -2.243664 -0.438603 14 1 0 2.810346 -1.496437 1.022688 15 1 0 1.175897 -1.596646 1.670655 16 1 0 1.832444 -0.660958 -2.437201 17 1 0 3.189210 -0.801304 -1.285629 18 1 0 1.270029 2.374829 0.378117 19 1 0 1.097920 -2.327003 -0.694967 20 1 0 -0.525539 -1.140704 1.914624 21 1 0 -0.474856 1.230831 1.888588 22 1 0 3.058766 1.371730 -1.017892 23 1 0 1.552346 1.453044 -1.971675 24 1 0 1.353366 0.657564 2.226318 25 1 0 2.930028 0.760123 1.408764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1615456 0.7014572 0.5671790 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.2881823009 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.018422 0.000934 -0.002804 Ang= -2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.887268142766E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007280954 0.012003781 -0.018518118 2 6 -0.044475486 -0.094278760 0.003044626 3 6 -0.002553133 -0.020835833 0.048387432 4 6 0.007005774 0.021921985 0.054497573 5 6 0.038501896 -0.002441999 -0.017783244 6 6 0.066749346 -0.011440539 -0.015994823 7 6 -0.037608270 0.106300756 -0.020388694 8 6 -0.003279379 -0.016860204 -0.019286654 9 6 -0.001216663 0.047393919 0.061853477 10 8 -0.021355985 -0.027660065 -0.089596149 11 6 -0.015447491 0.006120768 0.070028010 12 8 0.002923472 0.005058024 -0.027226010 13 8 -0.001135526 -0.015002287 -0.018156382 14 1 0.010293626 -0.000923312 0.005585844 15 1 -0.003709902 -0.003075714 0.011401261 16 1 0.002655321 -0.009607391 -0.010633389 17 1 0.009075767 -0.008446598 0.008813317 18 1 -0.010083531 0.003838771 -0.010076313 19 1 -0.012290854 -0.002070758 -0.013554984 20 1 -0.004346108 -0.021292791 0.001253019 21 1 -0.003236112 0.011050724 -0.007834508 22 1 0.011005111 0.009411377 0.004041595 23 1 0.000911046 0.005823211 -0.013068333 24 1 -0.005379191 0.004762078 0.007678099 25 1 0.009715316 0.000250855 0.005533347 ------------------------------------------------------------------- Cartesian Forces: Max 0.106300756 RMS 0.028891018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092071712 RMS 0.012179600 Search for a saddle point. Step number 4 out of a maximum of 150 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 --- -0.03475 -0.00181 -0.00033 0.00011 0.00200 Eigenvalues --- 0.01159 0.01193 0.01299 0.01682 0.01812 Eigenvalues --- 0.01961 0.02333 0.02566 0.02924 0.03114 Eigenvalues --- 0.03250 0.03581 0.03606 0.03814 0.03916 Eigenvalues --- 0.03999 0.04087 0.04134 0.04244 0.04299 Eigenvalues --- 0.04604 0.04873 0.06580 0.06729 0.07067 Eigenvalues --- 0.07190 0.07891 0.08291 0.08402 0.09160 Eigenvalues --- 0.09418 0.10216 0.11293 0.11541 0.14527 Eigenvalues --- 0.15303 0.15713 0.18448 0.20951 0.22379 Eigenvalues --- 0.23858 0.29880 0.30679 0.31093 0.34459 Eigenvalues --- 0.36881 0.37583 0.37833 0.38044 0.38078 Eigenvalues --- 0.38284 0.38431 0.38645 0.39767 0.41546 Eigenvalues --- 0.41846 0.42083 0.42679 0.45234 0.50249 Eigenvalues --- 0.66928 0.96981 1.28934 1.31814 Eigenvectors required to have negative eigenvalues: R13 R9 D86 D67 D78 1 0.65236 0.46083 0.13967 0.13382 0.13191 D92 A20 D80 D69 D68 1 -0.12716 -0.12584 -0.12042 0.11338 0.10755 RFO step: Lambda0=3.265472306D-02 Lambda=-8.01437378D-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)= 0.04079131 RMS(Int)= 0.00201576 Iteration 2 RMS(Cart)= 0.00242006 RMS(Int)= 0.00056852 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00056850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84711 0.00082 0.00000 -0.02497 -0.02515 2.82196 R2 2.93874 0.00412 0.00000 -0.00515 -0.00545 2.93330 R3 2.09831 0.01109 0.00000 0.01362 0.01362 2.11194 R4 2.08074 0.00942 0.00000 0.00842 0.00842 2.08917 R5 2.85294 -0.02566 0.00000 -0.03761 -0.03697 2.81597 R6 2.66391 0.09207 0.00000 0.04994 0.05038 2.71429 R7 2.09538 0.01409 0.00000 0.01056 0.01056 2.10594 R8 2.09716 0.01444 0.00000 0.01229 0.01229 2.10945 R9 4.24418 -0.03681 0.00000 0.06470 0.06469 4.30887 R10 2.88781 -0.02957 0.00000 -0.03529 -0.03550 2.85231 R11 2.87419 0.00195 0.00000 -0.01704 -0.01700 2.85719 R12 2.06177 0.00433 0.00000 0.00321 0.00321 2.06498 R13 4.80536 -0.02909 0.00000 0.21521 0.21513 5.02049 R14 2.05615 0.00469 0.00000 0.00248 0.00248 2.05863 R15 2.71127 -0.00394 0.00000 -0.04544 -0.04575 2.66552 R16 2.82002 -0.00347 0.00000 -0.02873 -0.02860 2.79142 R17 2.05164 0.00395 0.00000 0.00097 0.00097 2.05261 R18 2.83011 0.00753 0.00000 -0.01323 -0.01342 2.81669 R19 2.05529 0.00259 0.00000 0.00103 0.00103 2.05632 R20 2.09597 0.01443 0.00000 0.01242 0.01242 2.10840 R21 2.09622 0.01393 0.00000 0.01028 0.01028 2.10650 R22 2.08404 0.01002 0.00000 0.00974 0.00974 2.09378 R23 2.09160 0.01082 0.00000 0.01095 0.01095 2.10255 R24 2.63661 0.01976 0.00000 0.02032 0.02060 2.65720 R25 2.28472 0.01657 0.00000 0.00877 0.00877 2.29349 R26 2.61362 0.02386 0.00000 0.01783 0.01767 2.63130 R27 2.28464 0.02019 0.00000 0.00816 0.00816 2.29281 A1 1.94301 0.00447 0.00000 0.01535 0.01476 1.95776 A2 1.88488 -0.00084 0.00000 -0.00973 -0.00964 1.87524 A3 1.93260 0.00210 0.00000 0.01005 0.01032 1.94292 A4 1.90765 0.00218 0.00000 -0.01209 -0.01183 1.89582 A5 1.94934 -0.00746 0.00000 -0.00341 -0.00352 1.94582 A6 1.84240 -0.00050 0.00000 -0.00188 -0.00197 1.84043 A7 1.96704 -0.00358 0.00000 -0.00221 -0.00250 1.96453 A8 1.89629 0.00074 0.00000 0.00803 0.00801 1.90430 A9 1.86809 -0.00197 0.00000 0.00301 0.00320 1.87129 A10 1.92413 0.00346 0.00000 -0.00180 -0.00153 1.92260 A11 1.93474 0.00309 0.00000 -0.00454 -0.00465 1.93010 A12 1.87005 -0.00186 0.00000 -0.00216 -0.00224 1.86781 A13 2.31710 -0.00828 0.00000 -0.01715 -0.01796 2.29914 A14 1.49926 0.01036 0.00000 -0.00169 -0.00057 1.49869 A15 1.73334 -0.00015 0.00000 -0.02788 -0.02811 1.70523 A16 1.86617 -0.00339 0.00000 0.02293 0.02225 1.88841 A17 2.01265 -0.00057 0.00000 0.00985 0.00921 2.02186 A18 1.97413 0.00702 0.00000 0.02078 0.02020 1.99433 A19 1.88089 -0.00573 0.00000 0.02198 0.02075 1.90164 A20 1.28541 0.01102 0.00000 -0.02730 -0.02659 1.25883 A21 1.99110 0.00940 0.00000 0.02480 0.02340 2.01451 A22 2.30092 -0.00694 0.00000 -0.02744 -0.02758 2.27334 A23 2.09360 -0.00135 0.00000 0.02481 0.02311 2.11671 A24 1.75801 0.00120 0.00000 -0.02259 -0.02218 1.73583 A25 1.78721 0.00637 0.00000 -0.01600 -0.01651 1.77071 A26 1.63694 -0.00269 0.00000 -0.03980 -0.03964 1.59730 A27 1.81608 -0.00423 0.00000 -0.03058 -0.02980 1.78628 A28 1.89918 -0.00354 0.00000 -0.00386 -0.00493 1.89424 A29 1.95746 0.00495 0.00000 0.04553 0.04482 2.00227 A30 2.26817 -0.00046 0.00000 0.00964 0.00699 2.27516 A31 1.84966 0.00755 0.00000 0.02189 0.02180 1.87146 A32 1.80308 -0.00010 0.00000 -0.05633 -0.05599 1.74709 A33 1.55688 -0.00448 0.00000 -0.02293 -0.02289 1.53399 A34 1.85942 -0.00200 0.00000 0.00556 0.00539 1.86481 A35 2.07705 0.00142 0.00000 0.01848 0.01822 2.09527 A36 2.21936 -0.00038 0.00000 0.00893 0.00700 2.22636 A37 2.01897 -0.00721 0.00000 0.00609 0.00475 2.02371 A38 1.92380 0.00326 0.00000 -0.00984 -0.00945 1.91435 A39 1.92484 0.00493 0.00000 0.00141 0.00170 1.92655 A40 1.84526 -0.00061 0.00000 -0.00137 -0.00105 1.84421 A41 1.87395 0.00198 0.00000 0.00589 0.00639 1.88033 A42 1.86984 -0.00239 0.00000 -0.00261 -0.00280 1.86704 A43 1.94469 0.00905 0.00000 0.00559 0.00536 1.95005 A44 1.90781 -0.00790 0.00000 -0.00128 -0.00096 1.90685 A45 1.90977 0.00046 0.00000 -0.00673 -0.00694 1.90283 A46 1.94353 0.00013 0.00000 0.00132 0.00122 1.94476 A47 1.88459 -0.00285 0.00000 0.00240 0.00263 1.88722 A48 1.87167 0.00091 0.00000 -0.00172 -0.00178 1.86990 A49 1.76031 0.02974 0.00000 0.04790 0.04811 1.80842 A50 2.33275 0.00688 0.00000 0.00731 0.00628 2.33903 A51 2.14211 -0.03155 0.00000 -0.03772 -0.03865 2.10346 A52 2.00615 -0.03861 0.00000 -0.06109 -0.06151 1.94464 A53 1.78290 0.02387 0.00000 0.04014 0.03967 1.82257 A54 2.29546 0.01307 0.00000 0.01330 0.01221 2.30767 A55 2.13294 -0.02956 0.00000 -0.02799 -0.02878 2.10416 D1 0.90783 0.00682 0.00000 -0.05503 -0.05539 0.85244 D2 -1.35211 0.01158 0.00000 -0.01875 -0.01865 -1.37076 D3 -3.00432 0.00798 0.00000 0.02466 0.02493 -2.97939 D4 -1.18643 0.00199 0.00000 -0.04317 -0.04343 -1.22986 D5 2.83682 0.00675 0.00000 -0.00689 -0.00669 2.83012 D6 1.18461 0.00315 0.00000 0.03652 0.03688 1.22149 D7 3.08751 0.00195 0.00000 -0.04076 -0.04104 3.04647 D8 0.82757 0.00670 0.00000 -0.00448 -0.00430 0.82327 D9 -0.82464 0.00311 0.00000 0.03892 0.03928 -0.78537 D10 0.10047 -0.00117 0.00000 0.04886 0.04909 0.14955 D11 2.25600 -0.00040 0.00000 0.05344 0.05363 2.30963 D12 -1.98232 -0.00358 0.00000 0.04675 0.04698 -1.93534 D13 2.18120 0.00196 0.00000 0.03854 0.03855 2.21975 D14 -1.94645 0.00273 0.00000 0.04312 0.04309 -1.90336 D15 0.09841 -0.00045 0.00000 0.03643 0.03645 0.13486 D16 -2.06980 -0.00170 0.00000 0.02675 0.02691 -2.04289 D17 0.08573 -0.00094 0.00000 0.03133 0.03145 0.11718 D18 2.13060 -0.00412 0.00000 0.02465 0.02481 2.15541 D19 -1.06981 0.00087 0.00000 0.00301 0.00368 -1.06612 D20 0.39083 0.00935 0.00000 -0.02124 -0.02100 0.36984 D21 2.89591 -0.00580 0.00000 -0.08221 -0.08236 2.81355 D22 3.07562 -0.00168 0.00000 0.00106 0.00160 3.07723 D23 -1.74692 0.00681 0.00000 -0.02319 -0.02308 -1.77000 D24 0.75816 -0.00834 0.00000 -0.08416 -0.08445 0.67371 D25 1.06165 0.00115 0.00000 -0.00198 -0.00150 1.06015 D26 2.52229 0.00963 0.00000 -0.02624 -0.02618 2.49611 D27 -1.25582 -0.00552 0.00000 -0.08721 -0.08755 -1.34337 D28 0.14689 0.00050 0.00000 0.06167 0.06184 0.20873 D29 2.23855 -0.00286 0.00000 0.05660 0.05655 2.29510 D30 -1.98352 -0.00076 0.00000 0.04821 0.04837 -1.93515 D31 2.26893 0.00146 0.00000 0.06918 0.06931 2.33824 D32 -1.92259 -0.00189 0.00000 0.06411 0.06402 -1.85857 D33 0.13852 0.00021 0.00000 0.05571 0.05584 0.19436 D34 -1.94653 0.00328 0.00000 0.06251 0.06270 -1.88383 D35 0.14513 -0.00007 0.00000 0.05745 0.05740 0.20253 D36 2.20625 0.00203 0.00000 0.04905 0.04922 2.25547 D37 0.90736 0.01240 0.00000 0.02269 0.02198 0.92935 D38 -1.04456 0.01186 0.00000 0.03118 0.03118 -1.01339 D39 3.00229 0.01358 0.00000 0.03799 0.03678 3.03907 D40 -1.00103 0.00926 0.00000 -0.00317 -0.00348 -1.00452 D41 -2.95296 0.00872 0.00000 0.00531 0.00571 -2.94725 D42 1.09389 0.01044 0.00000 0.01212 0.01131 1.10520 D43 -2.96921 0.00061 0.00000 -0.02423 -0.02423 -2.99343 D44 1.36205 0.00007 0.00000 -0.01574 -0.01503 1.34702 D45 -0.87428 0.00179 0.00000 -0.00893 -0.00943 -0.88371 D46 -0.87973 -0.00957 0.00000 -0.08494 -0.08502 -0.96476 D47 -3.01373 -0.00869 0.00000 -0.07521 -0.07516 -3.08889 D48 1.27757 -0.00657 0.00000 -0.07424 -0.07435 1.20323 D49 0.87164 -0.00195 0.00000 -0.07275 -0.07281 0.79883 D50 -1.26235 -0.00108 0.00000 -0.06302 -0.06295 -1.32530 D51 3.02895 0.00105 0.00000 -0.06205 -0.06213 2.96682 D52 3.08316 0.00419 0.00000 -0.01925 -0.01912 3.06404 D53 0.94917 0.00506 0.00000 -0.00951 -0.00926 0.93991 D54 -1.04271 0.00718 0.00000 -0.00854 -0.00844 -1.05116 D55 1.35759 -0.01025 0.00000 -0.00606 -0.00588 1.35171 D56 -0.77749 -0.00660 0.00000 -0.00933 -0.00935 -0.78684 D57 -2.82790 -0.00605 0.00000 -0.00944 -0.00950 -2.83739 D58 -0.97424 -0.00445 0.00000 0.00838 0.00908 -0.96516 D59 -3.10933 -0.00080 0.00000 0.00511 0.00562 -3.10371 D60 1.12345 -0.00025 0.00000 0.00499 0.00547 1.12892 D61 3.07473 -0.00613 0.00000 -0.03729 -0.03713 3.03760 D62 0.93965 -0.00248 0.00000 -0.04055 -0.04060 0.89905 D63 -1.11076 -0.00193 0.00000 -0.04067 -0.04075 -1.15151 D64 1.45142 -0.00837 0.00000 -0.02180 -0.02172 1.42970 D65 -2.90820 -0.01176 0.00000 -0.03852 -0.03842 -2.94662 D66 -0.58956 -0.01471 0.00000 -0.05401 -0.05351 -0.64308 D67 -0.28430 -0.01112 0.00000 -0.03211 -0.03187 -0.31616 D68 1.63927 -0.01452 0.00000 -0.04883 -0.04857 1.59070 D69 -2.32528 -0.01747 0.00000 -0.06432 -0.06366 -2.38894 D70 -2.87417 0.00211 0.00000 0.00723 0.00689 -2.86728 D71 -0.95060 -0.00129 0.00000 -0.00949 -0.00981 -0.96041 D72 1.36803 -0.00424 0.00000 -0.02498 -0.02490 1.34313 D73 -0.20661 -0.00238 0.00000 0.02280 0.02274 -0.18388 D74 1.70557 -0.00016 0.00000 -0.02892 -0.02888 1.67669 D75 -1.92010 -0.00206 0.00000 0.03037 0.03014 -1.88995 D76 -1.92434 -0.00088 0.00000 0.07331 0.07308 -1.85126 D77 -0.01216 0.00134 0.00000 0.02159 0.02147 0.00931 D78 2.64536 -0.00055 0.00000 0.08088 0.08049 2.72585 D79 1.73027 -0.00198 0.00000 -0.00283 -0.00337 1.72689 D80 -2.64073 0.00023 0.00000 -0.05455 -0.05499 -2.69572 D81 0.01679 -0.00166 0.00000 0.00474 0.00403 0.02082 D82 -2.06585 -0.00141 0.00000 0.03698 0.03800 -2.02785 D83 1.41180 -0.01333 0.00000 -0.01673 -0.01645 1.39536 D84 -0.24246 0.00385 0.00000 0.00459 0.00558 -0.23688 D85 -3.04799 -0.00807 0.00000 -0.04911 -0.04887 -3.09686 D86 2.26432 0.00706 0.00000 0.11185 0.11215 2.37648 D87 -0.54121 -0.00485 0.00000 0.05814 0.05771 -0.48351 D88 2.20994 0.00123 0.00000 -0.03555 -0.03708 2.17286 D89 -1.33730 0.01423 0.00000 0.02734 0.02719 -1.31010 D90 0.26519 -0.00634 0.00000 -0.03865 -0.04024 0.22495 D91 3.00114 0.00665 0.00000 0.02424 0.02403 3.02517 D92 -2.34039 -0.00485 0.00000 -0.10769 -0.10918 -2.44956 D93 0.39556 0.00815 0.00000 -0.04481 -0.04490 0.35066 D94 0.45493 -0.02324 0.00000 -0.05770 -0.05606 0.39887 D95 -2.97423 -0.00521 0.00000 -0.00299 -0.00261 -2.97684 D96 -0.46757 0.02549 0.00000 0.07355 0.07185 -0.39573 D97 3.03073 0.00296 0.00000 0.00803 0.00720 3.03792 Item Value Threshold Converged? Maximum Force 0.092072 0.000450 NO RMS Force 0.012180 0.000300 NO Maximum Displacement 0.221832 0.001800 NO RMS Displacement 0.041240 0.001200 NO Predicted change in Energy=-1.941589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118962 -0.639564 2.083842 2 6 0 3.404919 -0.846814 0.034544 3 6 0 2.315331 1.347673 0.520017 4 6 0 2.192139 -1.322647 0.757929 5 6 0 -0.217000 -0.224468 0.977601 6 6 0 0.049267 1.110911 0.609551 7 6 0 3.378773 0.567613 -0.214021 8 6 0 2.309913 0.896130 1.962966 9 6 0 -0.700513 -0.952240 -0.213431 10 8 0 -0.991810 0.072109 -1.131612 11 6 0 -0.283886 1.234637 -0.837991 12 8 0 -0.327602 2.189026 -1.585876 13 8 0 -1.091197 -2.084562 -0.408864 14 1 0 2.940479 -1.052426 2.719184 15 1 0 1.181997 -0.890629 2.614199 16 1 0 3.498730 -1.403864 -0.926091 17 1 0 4.289770 -1.119467 0.658054 18 1 0 2.344212 2.432134 0.388906 19 1 0 1.909853 -2.374820 0.757699 20 1 0 -0.443086 -0.369124 2.030109 21 1 0 0.037239 1.896402 1.362508 22 1 0 4.350863 1.021142 0.092855 23 1 0 3.255703 0.768120 -1.303623 24 1 0 1.519028 1.409568 2.544778 25 1 0 3.285881 1.177129 2.417337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.428222 0.000000 3 C 2.536378 2.497730 0.000000 4 C 1.493319 1.490148 2.683726 0.000000 5 C 2.617784 3.794070 3.015577 2.656728 0.000000 6 C 3.085665 3.927304 2.280157 3.245939 1.410530 7 C 2.885233 1.436339 1.509375 2.434311 3.870005 8 C 1.552233 2.820586 1.511960 2.527639 2.934616 9 C 3.650297 4.114265 3.863012 3.073788 1.477157 10 O 4.530179 4.640642 3.910514 3.956417 2.266510 11 C 4.221779 4.324469 2.934773 3.900943 2.330200 12 O 5.239602 5.076790 3.482493 4.916743 3.522584 13 O 4.313551 4.684409 4.924173 3.566821 2.479204 14 H 1.117589 2.732266 3.314757 2.116496 3.699771 15 H 1.105539 3.405573 3.268033 2.157027 2.253757 16 H 3.398177 1.114416 3.326051 2.133002 4.338395 17 H 2.641133 1.116273 3.162948 2.109814 4.605878 18 H 3.515519 3.464415 1.092740 3.775935 3.736831 19 H 2.193968 2.256763 3.752047 1.089382 3.032470 20 H 2.576842 4.360918 3.582824 3.077670 1.086192 21 H 3.359318 4.542025 2.490100 3.920636 2.170456 22 H 3.421016 2.094628 2.105346 3.255113 4.816606 23 H 3.840400 2.102610 2.132099 3.122895 4.271871 24 H 2.184336 3.866409 2.176599 3.333303 2.853053 25 H 2.184786 3.128612 2.137960 3.193554 4.038253 6 7 8 9 10 6 C 0.000000 7 C 3.472614 0.000000 8 C 2.643554 2.447378 0.000000 9 C 2.344368 4.353220 4.149197 0.000000 10 O 2.279166 4.493271 4.599652 1.406130 0.000000 11 C 1.490529 3.774828 3.832459 2.312160 1.392422 12 O 2.474725 4.271789 4.606772 3.448220 2.264699 13 O 3.542439 5.201214 5.106628 1.213664 2.276724 14 H 4.182067 3.379396 2.183197 4.676226 5.617482 15 H 3.050878 3.866668 2.211064 3.397519 4.436598 16 H 4.536638 2.099561 3.879421 4.283164 4.731351 17 H 4.791534 2.106340 3.112115 5.068567 5.702441 18 H 2.657271 2.215914 2.199580 4.592075 4.360130 19 H 3.953991 3.429268 3.508822 3.127433 4.239882 20 H 2.109716 4.529922 3.030573 2.332330 3.239176 21 H 1.088157 3.926445 2.554631 3.338057 3.256935 22 H 4.333446 1.115715 2.770996 5.431800 5.562745 23 H 3.749529 1.114712 3.403162 4.449697 4.307596 24 H 2.448365 3.431983 1.107981 4.255845 4.648542 25 H 3.707848 2.702624 1.112621 5.229387 5.666987 11 12 13 14 15 11 C 0.000000 12 O 1.213302 0.000000 13 O 3.442815 4.497998 0.000000 14 H 5.317958 6.302453 5.206189 0.000000 15 H 4.310822 5.422527 3.966333 1.769028 0.000000 16 H 4.612769 5.290085 4.668865 3.704481 4.261961 17 H 5.357078 6.107493 5.569966 2.464414 3.679283 18 H 3.137862 3.331285 5.730533 4.234134 4.164544 19 H 4.515185 5.597074 3.232866 2.580376 2.485798 20 H 3.289892 4.430893 3.051452 3.519977 1.803891 21 H 2.320183 2.985248 4.501022 4.354878 3.262629 22 H 4.732119 5.105891 6.285947 3.631318 4.478142 23 H 3.600437 3.865063 5.275787 4.426820 4.732974 24 H 3.837215 4.591285 5.267468 2.848220 2.325794 25 H 4.831532 5.486976 6.146938 2.276253 2.956468 16 17 18 19 20 16 H 0.000000 17 H 1.793360 0.000000 18 H 4.216279 4.058510 0.000000 19 H 2.510465 2.692554 4.840608 0.000000 20 H 5.034651 4.984523 4.278975 3.343376 0.000000 21 H 5.302015 5.260774 2.560671 4.702746 2.410189 22 H 2.764966 2.214811 2.470868 4.234749 5.354226 23 H 2.217906 2.912122 2.542521 3.992297 5.107654 24 H 4.886875 4.199137 2.524748 4.203330 2.697873 25 H 4.229106 3.062225 2.564431 4.155020 4.055371 21 22 23 24 25 21 H 0.000000 22 H 4.580988 0.000000 23 H 4.328948 1.792637 0.000000 24 H 1.957158 3.765911 4.270560 0.000000 25 H 3.490515 2.561588 3.743493 1.786628 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 1.808644 -1.037456 0.934365 2 6 0 2.136355 -0.442784 -1.396993 3 6 0 1.266538 1.313395 0.151526 4 6 0 1.350671 -1.297678 -0.462971 5 6 0 -0.789182 -0.722127 1.002625 6 6 0 -0.748365 0.687746 1.016305 7 6 0 1.957892 0.959557 -1.142708 8 6 0 1.876084 0.479642 1.255759 9 6 0 -1.695855 -1.155086 -0.080189 10 8 0 -2.378679 0.022991 -0.431030 11 6 0 -1.655720 1.156700 -0.069267 12 8 0 -2.040276 2.261886 -0.389864 13 8 0 -2.090744 -2.235147 -0.468144 14 1 0 2.834073 -1.469890 1.036834 15 1 0 1.185569 -1.579752 1.669151 16 1 0 1.843917 -0.683273 -2.445120 17 1 0 3.209351 -0.728854 -1.283374 18 1 0 1.198844 2.379987 0.379297 19 1 0 1.132321 -2.338913 -0.697288 20 1 0 -0.553317 -1.192646 1.952780 21 1 0 -0.475969 1.216172 1.927706 22 1 0 2.952470 1.463397 -1.100518 23 1 0 1.387107 1.435257 -1.973670 24 1 0 1.379239 0.669656 2.227696 25 1 0 2.941616 0.779562 1.368082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1552830 0.7072171 0.5750015 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4448480686 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001286 -0.000494 -0.003916 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.695156232441E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0014 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 0.004568283 0.009437945 -0.011450942 2 6 -0.029909130 -0.069806810 -0.002651863 3 6 0.003612893 -0.016829343 0.045371952 4 6 0.011074967 0.015161816 0.048575274 5 6 0.024854662 0.002644678 -0.009162887 6 6 0.049099297 -0.006335586 -0.010844817 7 6 -0.030369710 0.078379631 -0.020498890 8 6 -0.004301930 -0.011805551 -0.016060781 9 6 -0.013481832 0.028076555 0.040282625 10 8 0.000607096 -0.021034581 -0.059029202 11 6 -0.021693528 0.009591575 0.045443059 12 8 0.004761969 0.001976854 -0.019484506 13 8 0.001458435 -0.010241382 -0.013974278 14 1 0.007283649 -0.000034057 0.004021433 15 1 -0.002174783 -0.002544216 0.008668287 16 1 0.002802747 -0.006295401 -0.007117778 17 1 0.006807338 -0.005100710 0.006015150 18 1 -0.011230808 0.002065065 -0.008878116 19 1 -0.012206443 -0.000445250 -0.013268075 20 1 -0.002618541 -0.019837177 -0.000109993 21 1 -0.001437692 0.010676775 -0.007949074 22 1 0.008184200 0.006107735 0.001609092 23 1 0.000449150 0.003251342 -0.009158718 24 1 -0.003009569 0.003441567 0.005869690 25 1 0.006869283 -0.000501474 0.003783355 ------------------------------------------------------------------- Cartesian Forces: Max 0.078379631 RMS 0.021264286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065682305 RMS 0.008668484 Search for a saddle point. Step number 5 out of a maximum of 150 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 --- -0.04578 -0.00230 -0.00030 0.00094 0.00206 Eigenvalues --- 0.01172 0.01191 0.01350 0.01679 0.01857 Eigenvalues --- 0.01952 0.02335 0.02560 0.02917 0.03084 Eigenvalues --- 0.03245 0.03579 0.03604 0.03800 0.03908 Eigenvalues --- 0.03994 0.04086 0.04137 0.04246 0.04504 Eigenvalues --- 0.04615 0.04898 0.06560 0.06727 0.07064 Eigenvalues --- 0.07180 0.07888 0.08293 0.08445 0.09156 Eigenvalues --- 0.09415 0.10007 0.11289 0.11485 0.14231 Eigenvalues --- 0.15232 0.15634 0.18844 0.21289 0.22354 Eigenvalues --- 0.23878 0.29880 0.30672 0.31056 0.34447 Eigenvalues --- 0.36866 0.37578 0.37820 0.38044 0.38070 Eigenvalues --- 0.38282 0.38427 0.38632 0.39712 0.41542 Eigenvalues --- 0.41846 0.42081 0.42617 0.45172 0.50094 Eigenvalues --- 0.66812 0.96752 1.28928 1.31804 Eigenvectors required to have negative eigenvalues: R13 R9 D86 D92 D78 1 0.66262 0.45535 0.14260 -0.13671 0.13528 A20 D80 D87 D93 D76 1 -0.11977 -0.11565 0.10950 -0.10222 0.09831 RFO step: Lambda0=1.488539232D-02 Lambda=-5.59561931D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.04471660 RMS(Int)= 0.00208505 Iteration 2 RMS(Cart)= 0.00318920 RMS(Int)= 0.00056179 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00056178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82196 0.00238 0.00000 -0.02420 -0.02438 2.79759 R2 2.93330 0.00385 0.00000 -0.00346 -0.00396 2.92933 R3 2.11194 0.00765 0.00000 0.01238 0.01238 2.12431 R4 2.08917 0.00658 0.00000 0.00830 0.00830 2.09746 R5 2.81597 -0.01517 0.00000 -0.02432 -0.02349 2.79248 R6 2.71429 0.06568 0.00000 0.05110 0.05154 2.76583 R7 2.10594 0.00952 0.00000 0.00764 0.00764 2.11358 R8 2.10945 0.01000 0.00000 0.01025 0.01025 2.11971 R9 4.30887 -0.02696 0.00000 -0.11992 -0.11979 4.18908 R10 2.85231 -0.01884 0.00000 -0.01221 -0.01265 2.83965 R11 2.85719 0.00117 0.00000 -0.00859 -0.00867 2.84852 R12 2.06498 0.00282 0.00000 0.00424 0.00424 2.06922 R13 5.02049 -0.01904 0.00000 0.22364 0.22357 5.24406 R14 2.05863 0.00360 0.00000 0.00197 0.00197 2.06060 R15 2.66552 0.00083 0.00000 -0.00157 -0.00131 2.66420 R16 2.79142 0.00174 0.00000 0.00367 0.00381 2.79523 R17 2.05261 0.00308 0.00000 0.00065 0.00065 2.05325 R18 2.81669 0.00696 0.00000 0.01446 0.01449 2.83118 R19 2.05632 0.00222 0.00000 0.00564 0.00564 2.06195 R20 2.10840 0.01006 0.00000 0.01061 0.01061 2.11901 R21 2.10650 0.00949 0.00000 0.00720 0.00720 2.11370 R22 2.09378 0.00683 0.00000 0.00889 0.00889 2.10267 R23 2.10255 0.00744 0.00000 0.00840 0.00840 2.11095 R24 2.65720 0.01321 0.00000 0.00670 0.00660 2.66380 R25 2.29349 0.01134 0.00000 0.00472 0.00472 2.29822 R26 2.63130 0.01695 0.00000 0.00360 0.00317 2.63447 R27 2.29281 0.01339 0.00000 0.00360 0.00360 2.29641 A1 1.95776 0.00261 0.00000 0.00828 0.00771 1.96547 A2 1.87524 -0.00039 0.00000 -0.00669 -0.00657 1.86867 A3 1.94292 0.00196 0.00000 0.00506 0.00521 1.94813 A4 1.89582 0.00161 0.00000 -0.01080 -0.01056 1.88526 A5 1.94582 -0.00517 0.00000 0.00503 0.00504 1.95086 A6 1.84043 -0.00063 0.00000 -0.00263 -0.00269 1.83774 A7 1.96453 -0.00249 0.00000 -0.01569 -0.01558 1.94895 A8 1.90430 0.00094 0.00000 0.01326 0.01328 1.91758 A9 1.87129 -0.00105 0.00000 0.00904 0.00881 1.88010 A10 1.92260 0.00245 0.00000 0.00042 0.00052 1.92312 A11 1.93010 0.00150 0.00000 -0.00572 -0.00578 1.92431 A12 1.86781 -0.00140 0.00000 -0.00017 -0.00025 1.86756 A13 2.29914 -0.00752 0.00000 -0.00640 -0.00842 2.29072 A14 1.49869 0.00849 0.00000 0.03775 0.03910 1.53779 A15 1.70523 -0.00131 0.00000 -0.03412 -0.03504 1.67018 A16 1.88841 -0.00142 0.00000 0.01461 0.01385 1.90226 A17 2.02186 -0.00030 0.00000 -0.01077 -0.01081 2.01105 A18 1.99433 0.00554 0.00000 0.01506 0.01537 2.00970 A19 1.90164 -0.00355 0.00000 0.02879 0.02734 1.92898 A20 1.25883 0.00876 0.00000 -0.03036 -0.02951 1.22932 A21 2.01451 0.00781 0.00000 0.03156 0.02957 2.04407 A22 2.27334 -0.00574 0.00000 -0.04328 -0.04305 2.23030 A23 2.11671 -0.00150 0.00000 0.02006 0.01663 2.13334 A24 1.73583 0.00007 0.00000 -0.01788 -0.01771 1.71812 A25 1.77071 0.00389 0.00000 -0.03394 -0.03456 1.73614 A26 1.59730 -0.00158 0.00000 -0.01643 -0.01663 1.58066 A27 1.78628 -0.00334 0.00000 -0.01105 -0.01040 1.77588 A28 1.89424 -0.00220 0.00000 -0.00022 -0.00069 1.89355 A29 2.00227 0.00477 0.00000 0.04470 0.04473 2.04700 A30 2.27516 -0.00179 0.00000 -0.01638 -0.01762 2.25754 A31 1.87146 0.00544 0.00000 0.02872 0.02818 1.89964 A32 1.74709 -0.00001 0.00000 -0.00787 -0.00794 1.73915 A33 1.53399 -0.00322 0.00000 0.00725 0.00687 1.54086 A34 1.86481 -0.00146 0.00000 -0.00127 -0.00132 1.86349 A35 2.09527 0.00186 0.00000 0.01636 0.01619 2.11146 A36 2.22636 -0.00109 0.00000 -0.02839 -0.02842 2.19794 A37 2.02371 -0.00517 0.00000 0.00491 0.00345 2.02716 A38 1.91435 0.00158 0.00000 -0.01624 -0.01595 1.89839 A39 1.92655 0.00335 0.00000 0.00481 0.00527 1.93182 A40 1.84421 0.00012 0.00000 -0.00030 0.00021 1.84442 A41 1.88033 0.00192 0.00000 0.00695 0.00727 1.88760 A42 1.86704 -0.00178 0.00000 -0.00052 -0.00072 1.86632 A43 1.95005 0.00750 0.00000 0.00218 0.00186 1.95190 A44 1.90685 -0.00596 0.00000 -0.00504 -0.00471 1.90214 A45 1.90283 -0.00029 0.00000 -0.00719 -0.00734 1.89550 A46 1.94476 -0.00002 0.00000 0.00089 0.00093 1.94568 A47 1.88722 -0.00214 0.00000 0.00727 0.00742 1.89464 A48 1.86990 0.00070 0.00000 0.00180 0.00171 1.87160 A49 1.80842 0.01737 0.00000 0.00703 0.00687 1.81530 A50 2.33903 0.00674 0.00000 0.02905 0.02865 2.36769 A51 2.10346 -0.02075 0.00000 -0.02421 -0.02498 2.07848 A52 1.94464 -0.02096 0.00000 -0.00544 -0.00529 1.93934 A53 1.82257 0.01410 0.00000 0.00809 0.00765 1.83022 A54 2.30767 0.01032 0.00000 0.02580 0.02522 2.33289 A55 2.10416 -0.01960 0.00000 -0.01550 -0.01633 2.08783 D1 0.85244 0.00447 0.00000 -0.05312 -0.05356 0.79888 D2 -1.37076 0.00846 0.00000 0.00284 0.00289 -1.36787 D3 -2.97939 0.00669 0.00000 0.04707 0.04770 -2.93169 D4 -1.22986 0.00121 0.00000 -0.04041 -0.04085 -1.27071 D5 2.83012 0.00520 0.00000 0.01555 0.01560 2.84572 D6 1.22149 0.00343 0.00000 0.05978 0.06041 1.28190 D7 3.04647 0.00115 0.00000 -0.03607 -0.03658 3.00989 D8 0.82327 0.00514 0.00000 0.01989 0.01988 0.84315 D9 -0.78537 0.00337 0.00000 0.06412 0.06469 -0.72068 D10 0.14955 -0.00074 0.00000 0.06557 0.06558 0.21513 D11 2.30963 0.00013 0.00000 0.06461 0.06468 2.37431 D12 -1.93534 -0.00255 0.00000 0.05987 0.06000 -1.87533 D13 2.21975 0.00140 0.00000 0.05531 0.05524 2.27499 D14 -1.90336 0.00227 0.00000 0.05435 0.05434 -1.84903 D15 0.13486 -0.00041 0.00000 0.04961 0.04966 0.18452 D16 -2.04289 -0.00132 0.00000 0.04847 0.04847 -1.99442 D17 0.11718 -0.00045 0.00000 0.04751 0.04757 0.16475 D18 2.15541 -0.00313 0.00000 0.04277 0.04289 2.19830 D19 -1.06612 0.00136 0.00000 -0.00486 -0.00412 -1.07024 D20 0.36984 0.00882 0.00000 -0.03204 -0.03223 0.33761 D21 2.81355 -0.00530 0.00000 -0.11778 -0.11791 2.69564 D22 3.07723 -0.00075 0.00000 -0.00425 -0.00360 3.07363 D23 -1.77000 0.00671 0.00000 -0.03143 -0.03171 -1.80171 D24 0.67371 -0.00741 0.00000 -0.11717 -0.11739 0.55633 D25 1.06015 0.00097 0.00000 -0.01561 -0.01505 1.04510 D26 2.49611 0.00843 0.00000 -0.04279 -0.04316 2.45295 D27 -1.34337 -0.00569 0.00000 -0.12853 -0.12884 -1.47220 D28 0.20873 0.00040 0.00000 0.06201 0.06184 0.27057 D29 2.29510 -0.00180 0.00000 0.05262 0.05237 2.34747 D30 -1.93515 -0.00101 0.00000 0.04501 0.04497 -1.89018 D31 2.33824 0.00165 0.00000 0.06849 0.06847 2.40671 D32 -1.85857 -0.00055 0.00000 0.05910 0.05900 -1.79957 D33 0.19436 0.00023 0.00000 0.05149 0.05160 0.24596 D34 -1.88383 0.00237 0.00000 0.06501 0.06493 -1.81890 D35 0.20253 0.00017 0.00000 0.05562 0.05547 0.25800 D36 2.25547 0.00095 0.00000 0.04801 0.04806 2.30354 D37 0.92935 0.01078 0.00000 0.07681 0.07580 1.00515 D38 -1.01339 0.01069 0.00000 0.07240 0.07170 -0.94169 D39 3.03907 0.01243 0.00000 0.10065 0.10005 3.13912 D40 -1.00452 0.00682 0.00000 0.02354 0.02285 -0.98166 D41 -2.94725 0.00672 0.00000 0.01913 0.01875 -2.92850 D42 1.10520 0.00847 0.00000 0.04738 0.04710 1.15230 D43 -2.99343 0.00022 0.00000 0.00332 0.00312 -2.99031 D44 1.34702 0.00013 0.00000 -0.00109 -0.00098 1.34604 D45 -0.88371 0.00187 0.00000 0.02716 0.02737 -0.85634 D46 -0.96476 -0.00885 0.00000 -0.13207 -0.13239 -1.09715 D47 -3.08889 -0.00769 0.00000 -0.11419 -0.11434 3.07995 D48 1.20323 -0.00659 0.00000 -0.11658 -0.11691 1.08632 D49 0.79883 -0.00189 0.00000 -0.06699 -0.06694 0.73190 D50 -1.32530 -0.00073 0.00000 -0.04911 -0.04888 -1.37418 D51 2.96682 0.00038 0.00000 -0.05150 -0.05145 2.91537 D52 3.06404 0.00426 0.00000 -0.04184 -0.04198 3.02206 D53 0.93991 0.00542 0.00000 -0.02396 -0.02393 0.91598 D54 -1.05116 0.00653 0.00000 -0.02635 -0.02650 -1.07765 D55 1.35171 -0.00742 0.00000 0.00490 0.00513 1.35684 D56 -0.78684 -0.00507 0.00000 0.00921 0.00922 -0.77762 D57 -2.83739 -0.00460 0.00000 0.00206 0.00201 -2.83538 D58 -0.96516 -0.00229 0.00000 -0.00562 -0.00519 -0.97035 D59 -3.10371 0.00005 0.00000 -0.00131 -0.00109 -3.10481 D60 1.12892 0.00052 0.00000 -0.00846 -0.00830 1.12062 D61 3.03760 -0.00518 0.00000 -0.01603 -0.01565 3.02195 D62 0.89905 -0.00284 0.00000 -0.01172 -0.01155 0.88749 D63 -1.15151 -0.00237 0.00000 -0.01887 -0.01876 -1.17027 D64 1.42970 -0.00655 0.00000 0.00676 0.00722 1.43692 D65 -2.94662 -0.00878 0.00000 -0.00049 0.00029 -2.94632 D66 -0.64308 -0.01195 0.00000 -0.02549 -0.02529 -0.66837 D67 -0.31616 -0.00991 0.00000 -0.01463 -0.01422 -0.33038 D68 1.59070 -0.01214 0.00000 -0.02188 -0.02114 1.56956 D69 -2.38894 -0.01531 0.00000 -0.04687 -0.04673 -2.43567 D70 -2.86728 0.00199 0.00000 0.04373 0.04329 -2.82399 D71 -0.96041 -0.00024 0.00000 0.03648 0.03636 -0.92405 D72 1.34313 -0.00341 0.00000 0.01149 0.01077 1.35391 D73 -0.18388 -0.00140 0.00000 -0.00021 -0.00019 -0.18406 D74 1.67669 0.00020 0.00000 0.00215 0.00190 1.67859 D75 -1.88995 -0.00160 0.00000 -0.03344 -0.03367 -1.92362 D76 -1.85126 -0.00056 0.00000 0.02970 0.02999 -1.82127 D77 0.00931 0.00105 0.00000 0.03205 0.03208 0.04139 D78 2.72585 -0.00076 0.00000 -0.00354 -0.00349 2.72236 D79 1.72689 -0.00131 0.00000 -0.01519 -0.01614 1.71076 D80 -2.69572 0.00029 0.00000 -0.01284 -0.01405 -2.70977 D81 0.02082 -0.00151 0.00000 -0.04842 -0.04962 -0.02880 D82 -2.02785 0.00172 0.00000 0.02555 0.02583 -2.00202 D83 1.39536 -0.00954 0.00000 -0.01970 -0.01937 1.37599 D84 -0.23688 0.00506 0.00000 -0.01618 -0.01655 -0.25342 D85 -3.09686 -0.00620 0.00000 -0.06143 -0.06174 3.12459 D86 2.37648 0.00817 0.00000 0.06009 0.05900 2.43547 D87 -0.48351 -0.00308 0.00000 0.01484 0.01380 -0.46971 D88 2.17286 -0.00198 0.00000 -0.00773 -0.00831 2.16455 D89 -1.31010 0.01046 0.00000 0.05018 0.05026 -1.25984 D90 0.22495 -0.00745 0.00000 -0.03553 -0.03546 0.18949 D91 3.02517 0.00499 0.00000 0.02238 0.02312 3.04828 D92 -2.44956 -0.00640 0.00000 -0.01166 -0.01249 -2.46205 D93 0.35066 0.00604 0.00000 0.04625 0.04609 0.39674 D94 0.39887 -0.01668 0.00000 -0.00938 -0.00880 0.39008 D95 -2.97684 -0.00293 0.00000 0.03803 0.03688 -2.93996 D96 -0.39573 0.01807 0.00000 0.02904 0.02855 -0.36717 D97 3.03792 0.00125 0.00000 -0.02975 -0.02916 3.00876 Item Value Threshold Converged? Maximum Force 0.065682 0.000450 NO RMS Force 0.008668 0.000300 NO Maximum Displacement 0.262015 0.001800 NO RMS Displacement 0.045876 0.001200 NO Predicted change in Energy=-1.747948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.130881 -0.665032 2.096552 2 6 0 3.424936 -0.854586 0.047490 3 6 0 2.275037 1.329659 0.542931 4 6 0 2.251051 -1.355295 0.792428 5 6 0 -0.257563 -0.186721 0.997668 6 6 0 0.068433 1.131021 0.616986 7 6 0 3.311907 0.575836 -0.241096 8 6 0 2.314632 0.869590 1.977831 9 6 0 -0.714406 -0.922138 -0.201670 10 8 0 -0.956304 0.090900 -1.151555 11 6 0 -0.243367 1.248678 -0.843676 12 8 0 -0.227855 2.172359 -1.633171 13 8 0 -1.088870 -2.055013 -0.437095 14 1 0 2.948751 -1.063073 2.757111 15 1 0 1.183917 -0.927654 2.612528 16 1 0 3.546495 -1.431628 -0.902875 17 1 0 4.335654 -1.054135 0.671175 18 1 0 2.281711 2.415528 0.402096 19 1 0 1.938528 -2.399190 0.751945 20 1 0 -0.496688 -0.358294 2.043585 21 1 0 0.052276 1.945569 1.342820 22 1 0 4.289975 1.070200 -0.003673 23 1 0 3.117050 0.745130 -1.329427 24 1 0 1.535269 1.375868 2.589671 25 1 0 3.306510 1.144389 2.411991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.430877 0.000000 3 C 2.532452 2.517668 0.000000 4 C 1.480420 1.477717 2.696628 0.000000 5 C 2.672263 3.861305 2.986680 2.775037 0.000000 6 C 3.109439 3.941202 2.216764 3.313060 1.409835 7 C 2.898133 1.463613 1.502680 2.433691 3.854497 8 C 1.550137 2.816340 1.507372 2.521773 2.948338 9 C 3.666549 4.147384 3.815991 3.157497 1.479174 10 O 4.544484 4.639710 3.853229 4.019661 2.276944 11 C 4.236069 4.321381 2.876038 3.959752 2.334764 12 O 5.246452 5.032881 3.421993 4.947004 3.533759 13 O 4.326455 4.695774 4.871584 3.627176 2.498026 14 H 1.124138 2.759033 3.328912 2.105270 3.760862 15 H 1.109929 3.406893 3.251037 2.152769 2.287929 16 H 3.404143 1.118457 3.366254 2.134960 4.430882 17 H 2.654076 1.121700 3.153579 2.109732 4.685791 18 H 3.519059 3.482291 1.094984 3.791095 3.684334 19 H 2.202787 2.256428 3.749832 1.090425 3.127014 20 H 2.645942 4.428299 3.575417 3.179540 1.086535 21 H 3.421103 4.570950 2.441278 4.004154 2.182153 22 H 3.476156 2.110855 2.103823 3.267111 4.823135 23 H 3.833852 2.133023 2.134569 3.108699 4.203776 24 H 2.182474 3.874074 2.176818 3.346891 2.861888 25 H 2.180736 3.098514 2.142813 3.159968 4.058914 6 7 8 9 10 6 C 0.000000 7 C 3.400686 0.000000 8 C 2.639252 2.450406 0.000000 9 C 2.344887 4.296123 4.139515 0.000000 10 O 2.293398 4.391096 4.593303 1.409624 0.000000 11 C 1.498198 3.668214 3.827266 2.312248 1.394102 12 O 2.497074 4.125128 4.604431 3.444101 2.257224 13 O 3.549824 5.130948 5.095979 1.216164 2.265605 14 H 4.205998 3.436153 2.178204 4.710941 5.644358 15 H 3.076465 3.864194 2.216178 3.394609 4.448181 16 H 4.579745 2.126709 3.887359 4.348166 4.759740 17 H 4.794477 2.130047 3.081006 5.126634 5.712990 18 H 2.568022 2.204420 2.207702 4.525622 4.278138 19 H 3.997232 3.423899 3.511293 3.182628 4.266604 20 H 2.138364 4.538476 3.068475 2.325186 3.259131 21 H 1.091139 3.874294 2.584419 3.346191 3.267864 22 H 4.267357 1.121330 2.805100 5.390031 5.458947 23 H 3.637514 1.118524 3.405484 4.328010 4.129391 24 H 2.470434 3.436530 1.112686 4.258339 4.675024 25 H 3.702346 2.713329 1.117064 5.222023 5.655111 11 12 13 14 15 11 C 0.000000 12 O 1.215207 0.000000 13 O 3.434320 4.476898 0.000000 14 H 5.338490 6.311373 5.243023 0.000000 15 H 4.326536 5.443266 3.966952 1.775917 0.000000 16 H 4.642262 5.269514 4.700231 3.726745 4.265421 17 H 5.344637 6.045319 5.626320 2.504936 3.703821 18 H 3.047869 3.240273 5.661342 4.253434 4.155481 19 H 4.540222 5.592947 3.270691 2.612748 2.489302 20 H 3.314032 4.471577 3.063219 3.588437 1.863411 21 H 2.313834 2.997737 4.524928 4.409276 3.338890 22 H 4.613962 4.927556 6.235927 3.737869 4.525873 23 H 3.432480 3.649334 5.130967 4.471881 4.698322 24 H 3.868798 4.644933 5.274312 2.823898 2.330276 25 H 4.817870 5.469168 6.137820 2.262739 2.973042 16 17 18 19 20 16 H 0.000000 17 H 1.800807 0.000000 18 H 4.254790 4.040995 0.000000 19 H 2.502032 2.749892 4.839595 0.000000 20 H 5.116737 5.071412 4.255358 3.429849 0.000000 21 H 5.353333 5.272253 2.464995 4.773261 2.469862 22 H 2.760519 2.229418 2.451058 4.258747 5.398518 23 H 2.259346 2.953771 2.546801 3.950668 5.064964 24 H 4.911714 4.174649 2.534472 4.217928 2.726606 25 H 4.204972 2.987153 2.589534 4.145369 4.105861 21 22 23 24 25 21 H 0.000000 22 H 4.531822 0.000000 23 H 4.239670 1.799735 0.000000 24 H 2.019521 3.795691 4.273078 0.000000 25 H 3.517820 2.609241 3.767428 1.795118 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 1.847621 -1.051186 0.895380 2 6 0 2.147920 -0.377501 -1.420896 3 6 0 1.207225 1.299493 0.204355 4 6 0 1.434205 -1.292084 -0.505583 5 6 0 -0.802896 -0.744369 1.042390 6 6 0 -0.741354 0.664107 1.048967 7 6 0 1.846854 1.024394 -1.127277 8 6 0 1.881521 0.456028 1.256050 9 6 0 -1.689643 -1.170087 -0.062327 10 8 0 -2.368028 0.009792 -0.429369 11 6 0 -1.654174 1.141769 -0.038781 12 8 0 -2.026946 2.240890 -0.398924 13 8 0 -2.068430 -2.234368 -0.512750 14 1 0 2.889301 -1.458857 1.006714 15 1 0 1.228040 -1.631791 1.610193 16 1 0 1.881220 -0.615769 -2.480635 17 1 0 3.247096 -0.570531 -1.307928 18 1 0 1.095603 2.358709 0.458502 19 1 0 1.190056 -2.318164 -0.782310 20 1 0 -0.561817 -1.257787 1.969127 21 1 0 -0.488226 1.210957 1.958619 22 1 0 2.804784 1.607271 -1.129492 23 1 0 1.196204 1.463985 -1.923838 24 1 0 1.413575 0.599718 2.255275 25 1 0 2.947731 0.778372 1.340454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1497894 0.7094360 0.5791135 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.3405941286 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.009795 -0.002213 -0.006725 Ang= -1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.525289790031E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0011 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 0.003709324 0.007794116 -0.004094095 2 6 -0.019916058 -0.045822575 -0.006906191 3 6 0.001276197 -0.014482349 0.039602672 4 6 0.009615855 0.009889074 0.039997124 5 6 0.018931694 -0.000572941 -0.011080086 6 6 0.041511113 -0.004524722 -0.013278731 7 6 -0.024884442 0.053765993 -0.017835826 8 6 -0.003644826 -0.008481934 -0.011377455 9 6 -0.012776255 0.027744651 0.035914340 10 8 0.004241878 -0.018108343 -0.050404164 11 6 -0.020235108 0.006463469 0.039929468 12 8 0.005002588 0.000009042 -0.012886714 13 8 0.002879503 -0.006271195 -0.009082261 14 1 0.004666768 0.000587430 0.002672848 15 1 -0.001513358 -0.001418882 0.005743617 16 1 0.002363732 -0.003382337 -0.004174959 17 1 0.004015445 -0.002738402 0.003661387 18 1 -0.009565775 0.001206109 -0.006487301 19 1 -0.011131976 0.000740440 -0.011809414 20 1 -0.000963732 -0.016286327 -0.001399233 21 1 -0.001408616 0.007511861 -0.007087854 22 1 0.004830191 0.003711590 -0.000071610 23 1 0.000055566 0.000995338 -0.005571973 24 1 -0.001326926 0.002328343 0.003753798 25 1 0.004267217 -0.000657448 0.002272612 ------------------------------------------------------------------- Cartesian Forces: Max 0.053765993 RMS 0.016794257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041268908 RMS 0.006548065 Search for a saddle point. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03828 -0.00154 -0.00075 0.00096 0.00339 Eigenvalues --- 0.01168 0.01190 0.01352 0.01666 0.01821 Eigenvalues --- 0.01983 0.02347 0.02552 0.02913 0.03111 Eigenvalues --- 0.03236 0.03572 0.03597 0.03791 0.03890 Eigenvalues --- 0.03996 0.04068 0.04150 0.04222 0.04341 Eigenvalues --- 0.04573 0.04850 0.06536 0.06725 0.07057 Eigenvalues --- 0.07170 0.07880 0.08286 0.08382 0.09139 Eigenvalues --- 0.09407 0.09792 0.11282 0.11418 0.13904 Eigenvalues --- 0.15155 0.15536 0.18738 0.21216 0.22307 Eigenvalues --- 0.23821 0.29839 0.30631 0.31014 0.34363 Eigenvalues --- 0.36842 0.37574 0.37811 0.38042 0.38055 Eigenvalues --- 0.38277 0.38417 0.38619 0.39661 0.41539 Eigenvalues --- 0.41844 0.42074 0.42503 0.45046 0.50039 Eigenvalues --- 0.66782 0.96513 1.28928 1.31801 Eigenvectors required to have negative eigenvalues: R13 R9 D92 D78 D86 1 0.59328 0.54539 -0.15797 0.15522 0.14335 D93 D80 D67 A20 D87 1 -0.12865 -0.12605 0.11370 -0.10984 0.10797 RFO step: Lambda0=1.741296239D-02 Lambda=-4.53268239D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.04982297 RMS(Int)= 0.00266818 Iteration 2 RMS(Cart)= 0.00324968 RMS(Int)= 0.00087071 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00087069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79759 0.00459 0.00000 -0.00558 -0.00584 2.79175 R2 2.92933 0.00206 0.00000 -0.00415 -0.00474 2.92460 R3 2.12431 0.00476 0.00000 0.00585 0.00585 2.13016 R4 2.09746 0.00430 0.00000 0.00624 0.00624 2.10370 R5 2.79248 -0.00947 0.00000 -0.01112 -0.01118 2.78130 R6 2.76583 0.04127 0.00000 0.03020 0.03093 2.79676 R7 2.11358 0.00555 0.00000 0.00432 0.00432 2.11790 R8 2.11971 0.00578 0.00000 0.00722 0.00722 2.12693 R9 4.18908 -0.02413 0.00000 0.22311 0.22269 4.41177 R10 2.83965 -0.01288 0.00000 -0.03960 -0.03878 2.80088 R11 2.84852 0.00089 0.00000 -0.04003 -0.04029 2.80823 R12 2.06922 0.00197 0.00000 -0.00109 -0.00109 2.06813 R13 5.24406 -0.01672 0.00000 0.02990 0.03011 5.27417 R14 2.06060 0.00292 0.00000 0.00368 0.00368 2.06429 R15 2.66420 -0.00206 0.00000 -0.03705 -0.03655 2.62766 R16 2.79523 -0.00522 0.00000 -0.00853 -0.00850 2.78673 R17 2.05325 0.00144 0.00000 0.00017 0.00017 2.05342 R18 2.83118 0.00072 0.00000 -0.01956 -0.01922 2.81196 R19 2.06195 0.00091 0.00000 -0.00411 -0.00411 2.05784 R20 2.11901 0.00583 0.00000 0.00747 0.00747 2.12647 R21 2.11370 0.00556 0.00000 0.00578 0.00578 2.11949 R22 2.10267 0.00405 0.00000 0.00556 0.00556 2.10823 R23 2.11095 0.00451 0.00000 0.00893 0.00893 2.11987 R24 2.66380 0.01023 0.00000 0.00828 0.00768 2.67148 R25 2.29822 0.00671 0.00000 0.00470 0.00470 2.30291 R26 2.63447 0.01228 0.00000 0.01520 0.01480 2.64927 R27 2.29641 0.00844 0.00000 0.00468 0.00468 2.30108 A1 1.96547 0.00083 0.00000 0.00776 0.00704 1.97251 A2 1.86867 0.00025 0.00000 0.00028 0.00039 1.86906 A3 1.94813 0.00174 0.00000 0.00002 0.00036 1.94849 A4 1.88526 0.00138 0.00000 -0.00688 -0.00679 1.87846 A5 1.95086 -0.00361 0.00000 -0.00441 -0.00409 1.94677 A6 1.83774 -0.00049 0.00000 0.00278 0.00265 1.84039 A7 1.94895 -0.00114 0.00000 0.01323 0.01189 1.96084 A8 1.91758 0.00076 0.00000 0.00494 0.00514 1.92272 A9 1.88010 -0.00079 0.00000 -0.00680 -0.00623 1.87387 A10 1.92312 0.00147 0.00000 0.00113 0.00168 1.92480 A11 1.92431 0.00050 0.00000 -0.00978 -0.00965 1.91466 A12 1.86756 -0.00083 0.00000 -0.00362 -0.00382 1.86374 A13 2.29072 -0.00824 0.00000 -0.06749 -0.06761 2.22312 A14 1.53779 0.00762 0.00000 -0.01988 -0.01807 1.51972 A15 1.67018 -0.00111 0.00000 -0.03215 -0.03227 1.63792 A16 1.90226 0.00033 0.00000 0.05581 0.05454 1.95681 A17 2.01105 -0.00018 0.00000 0.02397 0.01875 2.02979 A18 2.00970 0.00357 0.00000 0.03002 0.02732 2.03702 A19 1.92898 -0.00196 0.00000 0.03029 0.02926 1.95825 A20 1.22932 0.00739 0.00000 0.01898 0.02106 1.25038 A21 2.04407 0.00597 0.00000 0.01235 0.01237 2.05645 A22 2.23030 -0.00599 0.00000 -0.01643 -0.01869 2.21160 A23 2.13334 -0.00136 0.00000 -0.01263 -0.01315 2.12019 A24 1.71812 -0.00025 0.00000 -0.02193 -0.02297 1.69515 A25 1.73614 0.00276 0.00000 0.01123 0.01036 1.74651 A26 1.58066 -0.00150 0.00000 -0.05585 -0.05540 1.52526 A27 1.77588 -0.00271 0.00000 -0.02427 -0.02476 1.75112 A28 1.89355 -0.00162 0.00000 -0.00439 -0.00469 1.88887 A29 2.04700 0.00403 0.00000 0.03948 0.03964 2.08664 A30 2.25754 -0.00165 0.00000 -0.00406 -0.00684 2.25070 A31 1.89964 0.00418 0.00000 -0.01138 -0.01193 1.88770 A32 1.73915 -0.00008 0.00000 -0.04548 -0.04549 1.69366 A33 1.54086 -0.00263 0.00000 -0.05969 -0.05798 1.48289 A34 1.86349 -0.00142 0.00000 0.01009 0.00905 1.87254 A35 2.11146 0.00149 0.00000 0.03251 0.02994 2.14140 A36 2.19794 -0.00055 0.00000 0.01729 0.01255 2.21049 A37 2.02716 -0.00344 0.00000 -0.00413 -0.00459 2.02257 A38 1.89839 0.00065 0.00000 -0.00781 -0.00751 1.89088 A39 1.93182 0.00187 0.00000 -0.00151 -0.00152 1.93029 A40 1.84442 0.00021 0.00000 0.01079 0.01079 1.85521 A41 1.88760 0.00190 0.00000 0.00830 0.00857 1.89617 A42 1.86632 -0.00118 0.00000 -0.00547 -0.00561 1.86071 A43 1.95190 0.00535 0.00000 0.01458 0.01387 1.96578 A44 1.90214 -0.00416 0.00000 -0.00070 -0.00053 1.90160 A45 1.89550 -0.00019 0.00000 -0.01053 -0.01038 1.88512 A46 1.94568 -0.00017 0.00000 0.00382 0.00386 1.94954 A47 1.89464 -0.00144 0.00000 -0.00348 -0.00313 1.89151 A48 1.87160 0.00044 0.00000 -0.00493 -0.00505 1.86655 A49 1.81530 0.01579 0.00000 0.03063 0.03044 1.84574 A50 2.36769 0.00195 0.00000 -0.00454 -0.00525 2.36243 A51 2.07848 -0.01562 0.00000 -0.01496 -0.01549 2.06299 A52 1.93934 -0.02011 0.00000 -0.03364 -0.03445 1.90489 A53 1.83022 0.01277 0.00000 0.02255 0.02286 1.85307 A54 2.33289 0.00510 0.00000 0.01048 0.00957 2.34246 A55 2.08783 -0.01489 0.00000 -0.01974 -0.02055 2.06728 D1 0.79888 0.00229 0.00000 -0.01566 -0.01622 0.78266 D2 -1.36787 0.00687 0.00000 0.00342 0.00345 -1.36442 D3 -2.93169 0.00551 0.00000 0.02395 0.02386 -2.90783 D4 -1.27071 -0.00003 0.00000 -0.01187 -0.01219 -1.28290 D5 2.84572 0.00454 0.00000 0.00721 0.00748 2.85320 D6 1.28190 0.00318 0.00000 0.02774 0.02789 1.30979 D7 3.00989 -0.00049 0.00000 -0.01536 -0.01578 2.99412 D8 0.84315 0.00408 0.00000 0.00372 0.00389 0.84704 D9 -0.72068 0.00272 0.00000 0.02425 0.02430 -0.69637 D10 0.21513 -0.00059 0.00000 -0.05304 -0.05279 0.16235 D11 2.37431 -0.00012 0.00000 -0.03876 -0.03862 2.33568 D12 -1.87533 -0.00198 0.00000 -0.05082 -0.05057 -1.92590 D13 2.27499 0.00110 0.00000 -0.05256 -0.05256 2.22243 D14 -1.84903 0.00157 0.00000 -0.03827 -0.03840 -1.88743 D15 0.18452 -0.00029 0.00000 -0.05034 -0.05034 0.13418 D16 -1.99442 -0.00066 0.00000 -0.05573 -0.05560 -2.05002 D17 0.16475 -0.00019 0.00000 -0.04144 -0.04144 0.12331 D18 2.19830 -0.00205 0.00000 -0.05351 -0.05338 2.14491 D19 -1.07024 0.00145 0.00000 0.06520 0.06534 -1.00491 D20 0.33761 0.00805 0.00000 0.10749 0.10797 0.44558 D21 2.69564 -0.00484 0.00000 0.01219 0.01271 2.70835 D22 3.07363 -0.00019 0.00000 0.05126 0.05121 3.12484 D23 -1.80171 0.00641 0.00000 0.09354 0.09385 -1.70786 D24 0.55633 -0.00647 0.00000 -0.00175 -0.00142 0.55491 D25 1.04510 0.00084 0.00000 0.05674 0.05652 1.10162 D26 2.45295 0.00744 0.00000 0.09902 0.09916 2.55211 D27 -1.47220 -0.00544 0.00000 0.00373 0.00389 -1.46831 D28 0.27057 0.00045 0.00000 -0.03019 -0.03009 0.24048 D29 2.34747 -0.00107 0.00000 -0.02479 -0.02477 2.32270 D30 -1.89018 -0.00103 0.00000 -0.03698 -0.03687 -1.92705 D31 2.40671 0.00168 0.00000 -0.01399 -0.01396 2.39276 D32 -1.79957 0.00016 0.00000 -0.00859 -0.00864 -1.80821 D33 0.24596 0.00020 0.00000 -0.02078 -0.02074 0.22523 D34 -1.81890 0.00186 0.00000 -0.02372 -0.02347 -1.84237 D35 0.25800 0.00034 0.00000 -0.01832 -0.01815 0.23984 D36 2.30354 0.00038 0.00000 -0.03051 -0.03025 2.27328 D37 1.00515 0.00919 0.00000 0.05613 0.05563 1.06078 D38 -0.94169 0.00947 0.00000 0.06834 0.06807 -0.87361 D39 3.13912 0.01053 0.00000 0.06596 0.06497 -3.07910 D40 -0.98166 0.00444 0.00000 0.02183 0.02123 -0.96043 D41 -2.92850 0.00472 0.00000 0.03404 0.03368 -2.89482 D42 1.15230 0.00577 0.00000 0.03166 0.03057 1.18287 D43 -2.99031 0.00014 0.00000 -0.00613 -0.00508 -2.99539 D44 1.34604 0.00042 0.00000 0.00609 0.00736 1.35340 D45 -0.85634 0.00148 0.00000 0.00371 0.00425 -0.85209 D46 -1.09715 -0.00804 0.00000 -0.01501 -0.01418 -1.11133 D47 3.07995 -0.00690 0.00000 -0.01047 -0.00969 3.07026 D48 1.08632 -0.00652 0.00000 -0.01322 -0.01255 1.07377 D49 0.73190 -0.00147 0.00000 -0.02787 -0.02895 0.70295 D50 -1.37418 -0.00032 0.00000 -0.02333 -0.02446 -1.39865 D51 2.91537 0.00005 0.00000 -0.02608 -0.02732 2.88805 D52 3.02206 0.00370 0.00000 0.08699 0.08784 3.10990 D53 0.91598 0.00485 0.00000 0.09153 0.09233 1.00831 D54 -1.07765 0.00523 0.00000 0.08878 0.08947 -0.98818 D55 1.35684 -0.00636 0.00000 0.00118 0.00104 1.35788 D56 -0.77762 -0.00469 0.00000 -0.01114 -0.01127 -0.78889 D57 -2.83538 -0.00424 0.00000 -0.00518 -0.00539 -2.84077 D58 -0.97035 -0.00081 0.00000 0.06820 0.06900 -0.90135 D59 -3.10481 0.00086 0.00000 0.05587 0.05669 -3.04811 D60 1.12062 0.00131 0.00000 0.06183 0.06257 1.18319 D61 3.02195 -0.00397 0.00000 -0.04331 -0.04380 2.97815 D62 0.88749 -0.00231 0.00000 -0.05563 -0.05611 0.83138 D63 -1.17027 -0.00185 0.00000 -0.04967 -0.05023 -1.22050 D64 1.43692 -0.00469 0.00000 -0.00191 -0.00168 1.43524 D65 -2.94632 -0.00642 0.00000 -0.01565 -0.01577 -2.96210 D66 -0.66837 -0.00907 0.00000 -0.04026 -0.03953 -0.70790 D67 -0.33038 -0.00873 0.00000 -0.05783 -0.05695 -0.38732 D68 1.56956 -0.01046 0.00000 -0.07157 -0.07104 1.49852 D69 -2.43567 -0.01312 0.00000 -0.09618 -0.09480 -2.53046 D70 -2.82399 0.00168 0.00000 0.01814 0.01827 -2.80572 D71 -0.92405 -0.00005 0.00000 0.00440 0.00418 -0.91987 D72 1.35391 -0.00271 0.00000 -0.02021 -0.01958 1.33433 D73 -0.18406 -0.00141 0.00000 -0.02033 -0.01965 -0.20371 D74 1.67859 -0.00040 0.00000 -0.07224 -0.07207 1.60652 D75 -1.92362 -0.00159 0.00000 0.04727 0.04825 -1.87538 D76 -1.82127 -0.00045 0.00000 0.03645 0.03697 -1.78429 D77 0.04139 0.00056 0.00000 -0.01545 -0.01545 0.02594 D78 2.72236 -0.00062 0.00000 0.10406 0.10487 2.82723 D79 1.71076 -0.00154 0.00000 -0.02840 -0.02840 1.68235 D80 -2.70977 -0.00053 0.00000 -0.08030 -0.08083 -2.79060 D81 -0.02880 -0.00171 0.00000 0.03920 0.03949 0.01069 D82 -2.00202 0.00188 0.00000 0.04776 0.04875 -1.95327 D83 1.37599 -0.00786 0.00000 -0.01134 -0.01072 1.36526 D84 -0.25342 0.00417 0.00000 0.04024 0.04099 -0.21243 D85 3.12459 -0.00557 0.00000 -0.01887 -0.01848 3.10611 D86 2.43547 0.00713 0.00000 0.12841 0.12838 2.56385 D87 -0.46971 -0.00262 0.00000 0.06930 0.06891 -0.40080 D88 2.16455 -0.00186 0.00000 -0.04474 -0.04586 2.11869 D89 -1.25984 0.00872 0.00000 0.00943 0.00895 -1.25089 D90 0.18949 -0.00594 0.00000 -0.01728 -0.01769 0.17180 D91 3.04828 0.00464 0.00000 0.03690 0.03712 3.08541 D92 -2.46205 -0.00535 0.00000 -0.14948 -0.15003 -2.61209 D93 0.39674 0.00523 0.00000 -0.09530 -0.09523 0.30152 D94 0.39008 -0.01404 0.00000 -0.06442 -0.06368 0.32639 D95 -2.93996 -0.00428 0.00000 -0.01693 -0.01605 -2.95601 D96 -0.36717 0.01519 0.00000 0.05673 0.05577 -0.31140 D97 3.00876 0.00331 0.00000 0.00715 0.00673 3.01549 Item Value Threshold Converged? Maximum Force 0.041269 0.000450 NO RMS Force 0.006548 0.000300 NO Maximum Displacement 0.262054 0.001800 NO RMS Displacement 0.050175 0.001200 NO Predicted change in Energy=-1.334416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137474 -0.650311 2.115525 2 6 0 3.360550 -0.859153 0.005498 3 6 0 2.331098 1.353946 0.592731 4 6 0 2.228389 -1.341302 0.812924 5 6 0 -0.297162 -0.170275 1.012408 6 6 0 0.007425 1.131221 0.629247 7 6 0 3.294343 0.598357 -0.242758 8 6 0 2.322243 0.882038 2.001837 9 6 0 -0.670949 -0.930820 -0.194456 10 8 0 -0.846772 0.031247 -1.215255 11 6 0 -0.207527 1.221321 -0.840412 12 8 0 -0.137695 2.123677 -1.655044 13 8 0 -0.987620 -2.083961 -0.429172 14 1 0 2.972197 -1.047891 2.760367 15 1 0 1.197968 -0.909955 2.653291 16 1 0 3.407822 -1.416889 -0.965463 17 1 0 4.303587 -1.105762 0.568228 18 1 0 2.298611 2.436628 0.436303 19 1 0 1.892680 -2.379562 0.761959 20 1 0 -0.528752 -0.382478 2.052643 21 1 0 0.035055 1.960717 1.334239 22 1 0 4.308068 1.039618 -0.033214 23 1 0 3.071653 0.805004 -1.322415 24 1 0 1.529115 1.388129 2.601378 25 1 0 3.306163 1.148427 2.470183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.447804 0.000000 3 C 2.524567 2.510462 0.000000 4 C 1.477330 1.471799 2.706177 0.000000 5 C 2.715650 3.855811 3.067104 2.790969 0.000000 6 C 3.149602 3.948937 2.334609 3.328633 1.390496 7 C 2.908439 1.479983 1.482160 2.452142 3.881385 8 C 1.547630 2.845206 1.486054 2.523007 2.991256 9 C 3.647183 4.037091 3.853843 3.096688 1.474675 10 O 4.523753 4.470415 3.888085 3.931160 2.303295 11 C 4.211841 4.216054 2.918237 3.903108 2.318948 12 O 5.204671 4.887985 3.426356 4.867783 3.521782 13 O 4.277505 4.538246 4.886448 3.526622 2.493407 14 H 1.127232 2.788502 3.298253 2.105201 3.809760 15 H 1.113229 3.419086 3.264221 2.152853 2.339879 16 H 3.419637 1.120746 3.356312 2.135284 4.380974 17 H 2.700668 1.125521 3.153010 2.102808 4.715858 18 H 3.517804 3.489338 1.094406 3.797306 3.723691 19 H 2.209609 2.244665 3.762968 1.092374 3.120750 20 H 2.680383 4.420938 3.650377 3.171447 1.086624 21 H 3.442098 4.558084 2.487935 3.998226 2.180612 22 H 3.490619 2.122409 2.097384 3.272582 4.874968 23 H 3.848385 2.148542 2.125451 3.142833 4.213251 24 H 2.182061 3.891403 2.163102 3.337266 2.879016 25 H 2.174184 3.179309 2.125516 3.179128 4.104636 6 7 8 9 10 6 C 0.000000 7 C 3.442117 0.000000 8 C 2.702680 2.462450 0.000000 9 C 2.321786 4.250207 4.131508 0.000000 10 O 2.311230 4.291410 4.595235 1.413689 0.000000 11 C 1.488026 3.606712 3.820109 2.294282 1.401934 12 O 2.494798 4.012485 4.578836 3.427482 2.252659 13 O 3.528139 5.056163 5.065782 1.218649 2.260944 14 H 4.252067 3.439865 2.173116 4.692249 5.617351 15 H 3.111358 3.880321 2.213510 3.406310 4.475765 16 H 4.538576 2.143921 3.907483 4.179365 4.501230 17 H 4.844050 2.140161 3.151556 5.035703 5.567746 18 H 2.644021 2.198146 2.206401 4.533856 4.290331 19 H 3.987154 3.441238 3.515659 3.096091 4.150419 20 H 2.145886 4.565847 3.119256 2.317403 3.309300 21 H 1.088963 3.868579 2.615428 3.346092 3.316684 22 H 4.352330 1.125282 2.847765 5.357167 5.383903 23 H 3.647588 1.121585 3.408548 4.276967 3.995528 24 H 2.504165 3.439314 1.115630 4.246704 4.696026 25 H 3.777700 2.768170 1.121789 5.219291 5.663693 11 12 13 14 15 11 C 0.000000 12 O 1.217682 0.000000 13 O 3.420899 4.464231 0.000000 14 H 5.312775 6.263076 5.189099 0.000000 15 H 4.327091 5.435869 3.956850 1.782801 0.000000 16 H 4.477337 5.057848 4.478002 3.769316 4.270342 17 H 5.267801 5.924289 5.472527 2.565428 3.745757 18 H 3.063935 3.226028 5.655447 4.242270 4.162459 19 H 4.465963 5.499408 3.130863 2.632933 2.493893 20 H 3.323421 4.492292 3.043848 3.633220 1.902780 21 H 2.309688 2.998702 4.529338 4.439860 3.366455 22 H 4.590772 4.854928 6.160993 3.734479 4.548721 23 H 3.340460 3.485607 5.061788 4.484665 4.717840 24 H 3.858714 4.629948 5.251057 2.835834 2.322400 25 H 4.828186 5.461572 6.106650 2.240436 2.952110 16 17 18 19 20 16 H 0.000000 17 H 1.803165 0.000000 18 H 4.247928 4.072573 0.000000 19 H 2.491261 2.733600 4.844225 0.000000 20 H 5.067109 5.106675 4.307423 3.393751 0.000000 21 H 5.298340 5.311349 2.481223 4.755659 2.514865 22 H 2.777402 2.228094 2.491987 4.261125 5.456005 23 H 2.275354 2.956893 2.520492 3.984477 5.075830 24 H 4.911214 4.248633 2.525673 4.208460 2.769652 25 H 4.288922 3.113463 2.609845 4.166854 4.150252 21 22 23 24 25 21 H 0.000000 22 H 4.580064 0.000000 23 H 4.196953 1.801612 0.000000 24 H 2.041008 3.845141 4.256244 0.000000 25 H 3.556731 2.698638 3.815329 1.797935 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 1.850671 -1.069957 0.872822 2 6 0 2.014456 -0.397932 -1.475220 3 6 0 1.283770 1.302268 0.221199 4 6 0 1.375008 -1.302681 -0.506341 5 6 0 -0.834401 -0.733883 1.101295 6 6 0 -0.773214 0.655189 1.115905 7 6 0 1.798708 1.027639 -1.141231 8 6 0 1.917047 0.430821 1.244867 9 6 0 -1.681337 -1.146299 -0.033289 10 8 0 -2.322884 0.031107 -0.481227 11 6 0 -1.621679 1.147010 -0.003219 12 8 0 -1.949784 2.251104 -0.398278 13 8 0 -2.032648 -2.210933 -0.511035 14 1 0 2.897135 -1.484077 0.936606 15 1 0 1.256804 -1.649226 1.615148 16 1 0 1.642897 -0.615059 -2.510049 17 1 0 3.116615 -0.626025 -1.471089 18 1 0 1.150889 2.355783 0.486101 19 1 0 1.084682 -2.319361 -0.780849 20 1 0 -0.572691 -1.291371 1.996542 21 1 0 -0.461410 1.221027 1.992516 22 1 0 2.785405 1.562926 -1.219693 23 1 0 1.112960 1.508294 -1.887336 24 1 0 1.457440 0.575377 2.251095 25 1 0 2.997620 0.718433 1.334606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1353799 0.7226345 0.5926798 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.9502751113 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.001976 -0.006089 0.005517 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.394899101628E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0008 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 0.003061052 0.003128729 -0.005184119 2 6 -0.017091142 -0.035161536 -0.005609216 3 6 0.004618455 -0.008782289 0.028997343 4 6 0.012707037 0.007629274 0.034021485 5 6 0.011357240 0.004064101 -0.005498378 6 6 0.028693214 -0.002504139 -0.004138933 7 6 -0.014655620 0.038731349 -0.014834962 8 6 -0.003019178 -0.006955079 -0.005220911 9 6 -0.015438081 0.013155330 0.018798402 10 8 0.012132401 -0.014098381 -0.029200046 11 6 -0.020283938 0.008582776 0.020373945 12 8 0.004845593 -0.001380306 -0.007818942 13 8 0.003035644 -0.002595914 -0.006094404 14 1 0.002953811 0.000971457 0.001509051 15 1 -0.000633482 -0.000943150 0.003996054 16 1 0.001237667 -0.001785379 -0.002680935 17 1 0.002799232 -0.001549927 0.001823107 18 1 -0.011535604 0.000400345 -0.005936156 19 1 -0.011232022 0.002595500 -0.009918114 20 1 0.000429684 -0.014432912 -0.001230683 21 1 0.000142569 0.007171980 -0.006494467 22 1 0.003584226 0.001894606 -0.000460303 23 1 0.000112477 0.000636101 -0.003635876 24 1 -0.000674851 0.002132126 0.002644248 25 1 0.002853614 -0.000904663 0.001792811 ------------------------------------------------------------------- Cartesian Forces: Max 0.038731349 RMS 0.011989019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029589487 RMS 0.004659446 Search for a saddle point. Step number 7 out of a maximum of 150 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 --- -0.03995 -0.00337 -0.00086 0.00111 0.00647 Eigenvalues --- 0.01171 0.01189 0.01353 0.01646 0.01836 Eigenvalues --- 0.01935 0.02327 0.02537 0.02902 0.03059 Eigenvalues --- 0.03222 0.03557 0.03595 0.03757 0.03865 Eigenvalues --- 0.03970 0.04062 0.04124 0.04241 0.04442 Eigenvalues --- 0.04523 0.04798 0.06503 0.06723 0.07048 Eigenvalues --- 0.07151 0.07876 0.08284 0.08406 0.09138 Eigenvalues --- 0.09404 0.09535 0.11281 0.11385 0.13562 Eigenvalues --- 0.15083 0.15499 0.18782 0.21246 0.22238 Eigenvalues --- 0.23799 0.29895 0.30624 0.30979 0.34331 Eigenvalues --- 0.36832 0.37569 0.37799 0.38036 0.38048 Eigenvalues --- 0.38273 0.38408 0.38616 0.39626 0.41538 Eigenvalues --- 0.41844 0.42085 0.42452 0.45039 0.49885 Eigenvalues --- 0.66703 0.96494 1.28925 1.31797 Eigenvectors required to have negative eigenvalues: R13 R9 D92 D78 D86 1 -0.56412 -0.55699 0.16939 -0.16298 -0.14455 D93 D80 D87 A14 D67 1 0.13875 0.12857 -0.11255 0.11001 -0.10938 RFO step: Lambda0=8.565911890D-03 Lambda=-3.30054828D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.05196015 RMS(Int)= 0.00219828 Iteration 2 RMS(Cart)= 0.00220428 RMS(Int)= 0.00102317 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00102316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79175 0.00137 0.00000 -0.00970 -0.00987 2.78188 R2 2.92460 0.00239 0.00000 -0.00048 -0.00094 2.92366 R3 2.13016 0.00271 0.00000 0.00235 0.00235 2.13251 R4 2.10370 0.00268 0.00000 0.00556 0.00556 2.10926 R5 2.78130 -0.00692 0.00000 -0.00870 -0.00855 2.77275 R6 2.79676 0.02959 0.00000 0.02818 0.02837 2.82513 R7 2.11790 0.00326 0.00000 0.00267 0.00267 2.12057 R8 2.12693 0.00360 0.00000 0.00478 0.00478 2.13170 R9 4.41177 -0.01658 0.00000 0.21102 0.21040 4.62217 R10 2.80088 -0.00573 0.00000 -0.02199 -0.02169 2.77918 R11 2.80823 0.00327 0.00000 -0.02435 -0.02454 2.78370 R12 2.06813 0.00159 0.00000 -0.00293 -0.00293 2.06519 R13 5.27417 -0.01132 0.00000 -0.06742 -0.06685 5.20731 R14 2.06429 0.00145 0.00000 0.00200 0.00200 2.06628 R15 2.62766 0.00037 0.00000 -0.01978 -0.01900 2.60865 R16 2.78673 0.00056 0.00000 0.01947 0.01931 2.80605 R17 2.05342 0.00155 0.00000 0.00181 0.00181 2.05523 R18 2.81196 0.00338 0.00000 -0.00419 -0.00366 2.80830 R19 2.05784 0.00126 0.00000 -0.00385 -0.00385 2.05400 R20 2.12647 0.00389 0.00000 0.00487 0.00487 2.13134 R21 2.11949 0.00359 0.00000 0.00336 0.00336 2.12285 R22 2.10823 0.00287 0.00000 0.00470 0.00470 2.11293 R23 2.11987 0.00304 0.00000 0.00697 0.00697 2.12685 R24 2.67148 0.00583 0.00000 -0.00498 -0.00572 2.66576 R25 2.30291 0.00284 0.00000 0.00044 0.00044 2.30335 R26 2.64927 0.00841 0.00000 0.00845 0.00822 2.65749 R27 2.30108 0.00449 0.00000 0.00141 0.00141 2.30250 A1 1.97251 0.00140 0.00000 -0.00483 -0.00497 1.96754 A2 1.86906 0.00012 0.00000 0.00798 0.00764 1.87669 A3 1.94849 0.00102 0.00000 0.01220 0.01252 1.96101 A4 1.87846 0.00081 0.00000 -0.00282 -0.00272 1.87574 A5 1.94677 -0.00308 0.00000 -0.01394 -0.01393 1.93284 A6 1.84039 -0.00023 0.00000 0.00236 0.00222 1.84261 A7 1.96084 -0.00004 0.00000 0.01233 0.01162 1.97246 A8 1.92272 0.00034 0.00000 0.00261 0.00252 1.92523 A9 1.87387 -0.00039 0.00000 0.00016 0.00071 1.87458 A10 1.92480 0.00041 0.00000 -0.00201 -0.00192 1.92287 A11 1.91466 0.00003 0.00000 -0.01198 -0.01173 1.90294 A12 1.86374 -0.00040 0.00000 -0.00192 -0.00206 1.86168 A13 2.22312 -0.00665 0.00000 -0.06594 -0.06583 2.15729 A14 1.51972 0.00643 0.00000 -0.01458 -0.01346 1.50626 A15 1.63792 -0.00247 0.00000 -0.05805 -0.05755 1.58037 A16 1.95681 0.00010 0.00000 0.04682 0.04554 2.00234 A17 2.02979 0.00004 0.00000 0.03179 0.02487 2.05466 A18 2.03702 0.00318 0.00000 0.02918 0.02544 2.06246 A19 1.95825 -0.00072 0.00000 0.00719 0.00639 1.96464 A20 1.25038 0.00625 0.00000 0.04613 0.04719 1.29758 A21 2.05645 0.00416 0.00000 0.01763 0.01836 2.07480 A22 2.21160 -0.00513 0.00000 -0.00116 -0.00277 2.20883 A23 2.12019 -0.00109 0.00000 -0.00832 -0.00891 2.11128 A24 1.69515 -0.00134 0.00000 -0.04518 -0.04606 1.64909 A25 1.74651 0.00206 0.00000 0.02483 0.02441 1.77092 A26 1.52526 -0.00132 0.00000 -0.03783 -0.03804 1.48722 A27 1.75112 -0.00246 0.00000 -0.04122 -0.04279 1.70833 A28 1.88887 -0.00078 0.00000 -0.00161 -0.00115 1.88771 A29 2.08664 0.00357 0.00000 0.05393 0.05430 2.14094 A30 2.25070 -0.00216 0.00000 -0.03256 -0.03507 2.21563 A31 1.88770 0.00252 0.00000 -0.01970 -0.02043 1.86727 A32 1.69366 0.00000 0.00000 -0.05816 -0.05877 1.63489 A33 1.48289 -0.00182 0.00000 -0.04935 -0.04779 1.43510 A34 1.87254 -0.00101 0.00000 0.00662 0.00527 1.87781 A35 2.14140 0.00192 0.00000 0.04331 0.04035 2.18175 A36 2.21049 -0.00108 0.00000 -0.00292 -0.00812 2.20237 A37 2.02257 -0.00352 0.00000 -0.02245 -0.02234 2.00024 A38 1.89088 0.00044 0.00000 -0.00587 -0.00503 1.88585 A39 1.93029 0.00156 0.00000 0.00403 0.00335 1.93364 A40 1.85521 0.00099 0.00000 0.01822 0.01777 1.87297 A41 1.89617 0.00167 0.00000 0.01131 0.01155 1.90771 A42 1.86071 -0.00104 0.00000 -0.00370 -0.00383 1.85688 A43 1.96578 0.00296 0.00000 0.01348 0.01336 1.97913 A44 1.90160 -0.00252 0.00000 0.00254 0.00278 1.90438 A45 1.88512 -0.00001 0.00000 -0.01030 -0.01050 1.87462 A46 1.94954 -0.00013 0.00000 -0.00274 -0.00311 1.94643 A47 1.89151 -0.00049 0.00000 -0.00068 -0.00027 1.89125 A48 1.86655 0.00009 0.00000 -0.00353 -0.00356 1.86299 A49 1.84574 0.00831 0.00000 0.00872 0.00809 1.85383 A50 2.36243 0.00261 0.00000 0.00534 0.00519 2.36762 A51 2.06299 -0.00972 0.00000 -0.00727 -0.00747 2.05552 A52 1.90489 -0.00959 0.00000 -0.00336 -0.00366 1.90124 A53 1.85307 0.00663 0.00000 0.00839 0.00867 1.86174 A54 2.34246 0.00410 0.00000 0.01474 0.01399 2.35645 A55 2.06728 -0.00888 0.00000 -0.01267 -0.01364 2.05363 D1 0.78266 0.00148 0.00000 0.00336 0.00328 0.78594 D2 -1.36442 0.00527 0.00000 -0.00695 -0.00687 -1.37129 D3 -2.90783 0.00494 0.00000 0.02781 0.02757 -2.88026 D4 -1.28290 -0.00040 0.00000 0.00445 0.00458 -1.27833 D5 2.85320 0.00339 0.00000 -0.00586 -0.00557 2.84763 D6 1.30979 0.00305 0.00000 0.02890 0.02886 1.33866 D7 2.99412 -0.00073 0.00000 -0.00940 -0.00935 2.98477 D8 0.84704 0.00306 0.00000 -0.01970 -0.01950 0.82754 D9 -0.69637 0.00272 0.00000 0.01506 0.01494 -0.68144 D10 0.16235 -0.00037 0.00000 -0.03938 -0.03867 0.12368 D11 2.33568 -0.00033 0.00000 -0.03155 -0.03107 2.30461 D12 -1.92590 -0.00156 0.00000 -0.03993 -0.03944 -1.96534 D13 2.22243 0.00113 0.00000 -0.03419 -0.03392 2.18850 D14 -1.88743 0.00117 0.00000 -0.02637 -0.02632 -1.91375 D15 0.13418 -0.00006 0.00000 -0.03474 -0.03469 0.09948 D16 -2.05002 -0.00033 0.00000 -0.04050 -0.04021 -2.09023 D17 0.12331 -0.00029 0.00000 -0.03267 -0.03261 0.09070 D18 2.14491 -0.00152 0.00000 -0.04105 -0.04098 2.10394 D19 -1.00491 0.00057 0.00000 -0.00462 -0.00513 -1.01004 D20 0.44558 0.00647 0.00000 0.05947 0.05951 0.50509 D21 2.70835 -0.00491 0.00000 -0.03960 -0.03987 2.66849 D22 3.12484 -0.00019 0.00000 -0.01270 -0.01288 3.11195 D23 -1.70786 0.00572 0.00000 0.05139 0.05176 -1.65610 D24 0.55491 -0.00566 0.00000 -0.04768 -0.04762 0.50730 D25 1.10162 0.00033 0.00000 -0.01188 -0.01216 1.08946 D26 2.55211 0.00623 0.00000 0.05221 0.05249 2.60459 D27 -1.46831 -0.00515 0.00000 -0.04686 -0.04689 -1.51520 D28 0.24048 0.00029 0.00000 0.03368 0.03406 0.27454 D29 2.32270 -0.00041 0.00000 0.03815 0.03875 2.36145 D30 -1.92705 -0.00053 0.00000 0.03250 0.03305 -1.89400 D31 2.39276 0.00101 0.00000 0.04436 0.04427 2.43702 D32 -1.80821 0.00031 0.00000 0.04884 0.04896 -1.75925 D33 0.22523 0.00019 0.00000 0.04319 0.04326 0.26849 D34 -1.84237 0.00078 0.00000 0.03363 0.03368 -1.80869 D35 0.23984 0.00008 0.00000 0.03810 0.03838 0.27822 D36 2.27328 -0.00004 0.00000 0.03246 0.03268 2.30596 D37 1.06078 0.00691 0.00000 0.00608 0.00604 1.06682 D38 -0.87361 0.00735 0.00000 0.02711 0.02669 -0.84692 D39 -3.07910 0.00860 0.00000 0.03334 0.03236 -3.04675 D40 -0.96043 0.00356 0.00000 -0.02201 -0.02189 -0.98232 D41 -2.89482 0.00400 0.00000 -0.00097 -0.00124 -2.89606 D42 1.18287 0.00525 0.00000 0.00526 0.00443 1.18730 D43 -2.99539 -0.00001 0.00000 -0.05190 -0.04982 -3.04522 D44 1.35340 0.00043 0.00000 -0.03087 -0.02917 1.32423 D45 -0.85209 0.00168 0.00000 -0.02464 -0.02351 -0.87560 D46 -1.11133 -0.00637 0.00000 -0.03841 -0.03684 -1.14816 D47 3.07026 -0.00546 0.00000 -0.03030 -0.02933 3.04093 D48 1.07377 -0.00555 0.00000 -0.04054 -0.03971 1.03406 D49 0.70295 -0.00134 0.00000 -0.05734 -0.05774 0.64521 D50 -1.39865 -0.00043 0.00000 -0.04923 -0.05023 -1.44888 D51 2.88805 -0.00052 0.00000 -0.05947 -0.06061 2.82744 D52 3.10990 0.00394 0.00000 0.08173 0.08370 -3.08959 D53 1.00831 0.00485 0.00000 0.08984 0.09120 1.09951 D54 -0.98818 0.00476 0.00000 0.07960 0.08082 -0.90736 D55 1.35788 -0.00446 0.00000 -0.01656 -0.01658 1.34129 D56 -0.78889 -0.00325 0.00000 -0.02787 -0.02793 -0.81682 D57 -2.84077 -0.00298 0.00000 -0.02153 -0.02162 -2.86239 D58 -0.90135 -0.00021 0.00000 0.05129 0.05211 -0.84923 D59 -3.04811 0.00100 0.00000 0.03997 0.04076 -3.00735 D60 1.18319 0.00128 0.00000 0.04631 0.04708 1.23027 D61 2.97815 -0.00409 0.00000 -0.08963 -0.08978 2.88836 D62 0.83138 -0.00287 0.00000 -0.10095 -0.10113 0.73025 D63 -1.22050 -0.00260 0.00000 -0.09461 -0.09482 -1.31532 D64 1.43524 -0.00330 0.00000 -0.03500 -0.03488 1.40036 D65 -2.96210 -0.00431 0.00000 -0.04289 -0.04303 -3.00513 D66 -0.70790 -0.00699 0.00000 -0.08730 -0.08627 -0.79417 D67 -0.38732 -0.00745 0.00000 -0.07579 -0.07560 -0.46293 D68 1.49852 -0.00845 0.00000 -0.08368 -0.08375 1.41477 D69 -2.53046 -0.01114 0.00000 -0.12809 -0.12700 -2.65746 D70 -2.80572 0.00132 0.00000 -0.00381 -0.00441 -2.81013 D71 -0.91987 0.00031 0.00000 -0.01169 -0.01256 -0.93243 D72 1.33433 -0.00238 0.00000 -0.05610 -0.05580 1.27853 D73 -0.20371 -0.00090 0.00000 0.02162 0.02206 -0.18165 D74 1.60652 -0.00030 0.00000 -0.04902 -0.04948 1.55704 D75 -1.87538 -0.00108 0.00000 0.07969 0.08168 -1.79370 D76 -1.78429 -0.00002 0.00000 0.05410 0.05497 -1.72932 D77 0.02594 0.00058 0.00000 -0.01654 -0.01658 0.00936 D78 2.82723 -0.00020 0.00000 0.11217 0.11458 2.94181 D79 1.68235 -0.00119 0.00000 0.00812 0.00754 1.68989 D80 -2.79060 -0.00059 0.00000 -0.06252 -0.06400 -2.85460 D81 0.01069 -0.00137 0.00000 0.06619 0.06715 0.07784 D82 -1.95327 0.00237 0.00000 0.02775 0.02843 -1.92484 D83 1.36526 -0.00558 0.00000 -0.02113 -0.02049 1.34477 D84 -0.21243 0.00410 0.00000 0.04153 0.04188 -0.17055 D85 3.10611 -0.00385 0.00000 -0.00735 -0.00704 3.09907 D86 2.56385 0.00687 0.00000 0.11548 0.11434 2.67819 D87 -0.40080 -0.00108 0.00000 0.06661 0.06541 -0.33538 D88 2.11869 -0.00308 0.00000 -0.05767 -0.05830 2.06038 D89 -1.25089 0.00599 0.00000 -0.00195 -0.00263 -1.25353 D90 0.17180 -0.00554 0.00000 -0.01582 -0.01583 0.15597 D91 3.08541 0.00352 0.00000 0.03990 0.03984 3.12524 D92 -2.61209 -0.00548 0.00000 -0.16290 -0.16123 -2.77331 D93 0.30152 0.00359 0.00000 -0.10718 -0.10556 0.19596 D94 0.32639 -0.00999 0.00000 -0.05475 -0.05476 0.27163 D95 -2.95601 -0.00258 0.00000 -0.01468 -0.01498 -2.97099 D96 -0.31140 0.01067 0.00000 0.04430 0.04427 -0.26713 D97 3.01549 0.00170 0.00000 -0.00470 -0.00374 3.01175 Item Value Threshold Converged? Maximum Force 0.029589 0.000450 NO RMS Force 0.004659 0.000300 NO Maximum Displacement 0.232608 0.001800 NO RMS Displacement 0.052453 0.001200 NO Predicted change in Energy=-1.211748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.145460 -0.629195 2.145953 2 6 0 3.296560 -0.864366 0.001798 3 6 0 2.380237 1.371926 0.624809 4 6 0 2.185239 -1.318097 0.845593 5 6 0 -0.320526 -0.183396 1.009550 6 6 0 -0.052939 1.124635 0.658739 7 6 0 3.263862 0.605905 -0.266997 8 6 0 2.352272 0.898834 2.019560 9 6 0 -0.610442 -0.945317 -0.231555 10 8 0 -0.723681 0.010252 -1.263071 11 6 0 -0.179766 1.228431 -0.818286 12 8 0 -0.068528 2.128799 -1.631632 13 8 0 -0.864611 -2.106232 -0.502386 14 1 0 2.992342 -1.035116 2.771633 15 1 0 1.214488 -0.856121 2.718350 16 1 0 3.309545 -1.434271 -0.964785 17 1 0 4.254676 -1.118635 0.540182 18 1 0 2.279184 2.444585 0.441725 19 1 0 1.810731 -2.343259 0.779441 20 1 0 -0.552953 -0.481900 2.029209 21 1 0 0.020232 1.954827 1.356478 22 1 0 4.308455 1.009193 -0.131909 23 1 0 2.980962 0.809810 -1.334862 24 1 0 1.566216 1.425210 2.615569 25 1 0 3.340947 1.145470 2.497466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.444942 0.000000 3 C 2.524576 2.495754 0.000000 4 C 1.472109 1.467275 2.706103 0.000000 5 C 2.751588 3.816097 3.140251 2.755592 0.000000 6 C 3.181302 3.950549 2.445945 3.318327 1.380441 7 C 2.932341 1.494996 1.470680 2.470438 3.885924 8 C 1.547132 2.841112 1.473068 2.514136 3.055354 9 C 3.653419 3.914802 3.879064 3.019113 1.484896 10 O 4.501368 4.304322 3.879762 3.830509 2.316213 11 C 4.200495 4.139707 2.942232 3.853121 2.313883 12 O 5.174787 4.790715 3.414796 4.805955 3.519317 13 O 4.272689 4.371702 4.888475 3.426338 2.505849 14 H 1.128475 2.791718 3.282892 2.107397 3.847786 15 H 1.116172 3.422681 3.272014 2.159397 2.393496 16 H 3.417592 1.122160 3.356361 2.134251 4.317418 17 H 2.695709 1.128050 3.118264 2.101340 4.693341 18 H 3.517158 3.489663 1.092854 3.785461 3.739947 19 H 2.217524 2.235966 3.761761 1.093430 3.043060 20 H 2.704950 4.367543 3.743343 3.098043 1.087580 21 H 3.437591 4.529606 2.538649 3.957309 2.192824 22 H 3.542812 2.133548 2.102907 3.298459 4.914535 23 H 3.858092 2.165439 2.125360 3.148896 4.169239 24 H 2.185553 3.881758 2.151418 3.322911 2.954100 25 H 2.168453 3.204648 2.116859 3.183317 4.169672 6 7 8 9 10 6 C 0.000000 7 C 3.482419 0.000000 8 C 2.772699 2.478941 0.000000 9 C 2.321236 4.173461 4.152841 0.000000 10 O 2.320582 4.153007 4.585492 1.410660 0.000000 11 C 1.486090 3.542603 3.817489 2.292360 1.406284 12 O 2.500878 3.909765 4.550197 3.421122 2.247955 13 O 3.527822 4.945239 5.073359 1.218883 2.253444 14 H 4.289823 3.464094 2.171512 4.691189 5.583947 15 H 3.125982 3.905093 2.205159 3.469908 4.512074 16 H 4.526602 2.156690 3.907181 4.017835 4.294477 17 H 4.858174 2.146459 3.142909 4.928994 5.413885 18 H 2.688524 2.202867 2.210035 4.504962 4.224868 19 H 3.938797 3.450245 3.513165 2.972950 4.016730 20 H 2.170059 4.585189 3.216652 2.308487 3.333237 21 H 1.086928 3.869935 2.644468 3.366071 3.346164 22 H 4.433983 1.127858 2.909923 5.293919 5.253552 23 H 3.643915 1.123363 3.413990 4.146799 3.790624 24 H 2.557575 3.444191 1.118115 4.296900 4.721185 25 H 3.860028 2.817682 1.125479 5.237597 5.652572 11 12 13 14 15 11 C 0.000000 12 O 1.218429 0.000000 13 O 3.418886 4.454709 0.000000 14 H 5.298437 6.226398 5.171323 0.000000 15 H 4.335561 5.429385 4.032192 1.787636 0.000000 16 H 4.391666 4.954950 4.253107 3.771042 4.276564 17 H 5.197925 5.826894 5.316897 2.565119 3.749142 18 H 3.018791 3.148061 5.611126 4.247986 4.148646 19 H 4.389963 5.417028 2.976024 2.660126 2.515243 20 H 3.342563 4.522408 3.023997 3.664200 1.933599 21 H 2.301575 2.994486 4.553079 4.447006 3.344006 22 H 4.545691 4.760322 6.050102 3.787071 4.601739 23 H 3.229907 3.335745 4.897423 4.501909 4.724858 24 H 3.857271 4.605013 5.301099 2.848051 2.310573 25 H 4.836995 5.444347 6.104048 2.225230 2.928649 16 17 18 19 20 16 H 0.000000 17 H 1.804944 0.000000 18 H 4.252698 4.075389 0.000000 19 H 2.472858 2.744051 4.822546 0.000000 20 H 4.978945 5.073059 4.370975 3.257848 0.000000 21 H 5.262492 5.295566 2.485860 4.691738 2.592055 22 H 2.768035 2.232095 2.550950 4.278798 5.525131 23 H 2.298004 2.976077 2.514208 3.972602 5.047182 24 H 4.902526 4.243370 2.504606 4.199108 2.910630 25 H 4.317781 3.129222 2.653510 4.179043 4.246182 21 22 23 24 25 21 H 0.000000 22 H 4.636634 0.000000 23 H 4.161766 1.802522 0.000000 24 H 2.062977 3.904046 4.241006 0.000000 25 H 3.603341 2.805041 3.863806 1.800520 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 1.878545 -1.044153 0.881531 2 6 0 1.894080 -0.453856 -1.491031 3 6 0 1.331748 1.317110 0.175177 4 6 0 1.317794 -1.315194 -0.452336 5 6 0 -0.840865 -0.727013 1.156242 6 6 0 -0.795713 0.652439 1.182537 7 6 0 1.709261 1.003020 -1.211087 8 6 0 1.970817 0.468023 1.195262 9 6 0 -1.663450 -1.140967 -0.008624 10 8 0 -2.266644 0.034649 -0.502633 11 6 0 -1.602539 1.150108 0.038063 12 8 0 -1.904084 2.250310 -0.389949 13 8 0 -1.991298 -2.201893 -0.511244 14 1 0 2.928006 -1.458592 0.899616 15 1 0 1.329602 -1.582938 1.690366 16 1 0 1.463795 -0.712710 -2.494571 17 1 0 2.997732 -0.681140 -1.543853 18 1 0 1.134854 2.362894 0.423973 19 1 0 0.976927 -2.327489 -0.686125 20 1 0 -0.561797 -1.339873 2.010265 21 1 0 -0.420735 1.248341 2.010610 22 1 0 2.686757 1.525680 -1.419397 23 1 0 0.954493 1.451130 -1.912135 24 1 0 1.545594 0.657636 2.211832 25 1 0 3.062907 0.735431 1.245612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1248520 0.7367539 0.6056068 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.8151257599 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.007537 -0.008802 0.001336 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.279285047529E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0006 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 0.000613912 0.001729052 -0.003407533 2 6 -0.012315007 -0.027499088 -0.007077503 3 6 0.006784455 -0.005136564 0.021290500 4 6 0.012517233 0.004850196 0.028368554 5 6 0.006088138 0.002037664 -0.006611073 6 6 0.022126682 -0.004822829 -0.002017568 7 6 -0.010530670 0.026828023 -0.010232999 8 6 -0.001878414 -0.003728189 -0.001954149 9 6 -0.011399771 0.011580003 0.015196296 10 8 0.012279465 -0.009230293 -0.021771787 11 6 -0.017710680 0.004785305 0.012939336 12 8 0.004038813 -0.001043123 -0.004305586 13 8 0.002481766 -0.000980970 -0.003137243 14 1 0.002015642 0.001381139 0.000834676 15 1 0.000163264 -0.001236007 0.002171586 16 1 0.000739605 -0.000570475 -0.001683554 17 1 0.001726171 -0.000451379 0.000840473 18 1 -0.011463309 -0.000084739 -0.005103005 19 1 -0.010871572 0.004252510 -0.008009038 20 1 0.001817322 -0.010319273 -0.001956124 21 1 -0.000527449 0.005852798 -0.004551475 22 1 0.001899845 0.000634910 -0.000535404 23 1 -0.000135051 0.000451757 -0.002040637 24 1 -0.000091712 0.001679562 0.001763195 25 1 0.001631324 -0.000959990 0.000990062 ------------------------------------------------------------------- Cartesian Forces: Max 0.028368554 RMS 0.009216203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020430995 RMS 0.003525197 Search for a saddle point. Step number 8 out of a maximum of 150 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 --- -0.03683 -0.00188 -0.00027 0.00110 0.00770 Eigenvalues --- 0.01176 0.01182 0.01340 0.01620 0.01724 Eigenvalues --- 0.01940 0.02311 0.02512 0.02897 0.03023 Eigenvalues --- 0.03205 0.03546 0.03593 0.03708 0.03833 Eigenvalues --- 0.03923 0.04051 0.04093 0.04231 0.04355 Eigenvalues --- 0.04454 0.04750 0.06450 0.06720 0.07039 Eigenvalues --- 0.07134 0.07874 0.08283 0.08406 0.09130 Eigenvalues --- 0.09289 0.09403 0.11279 0.11345 0.13230 Eigenvalues --- 0.14970 0.15414 0.18706 0.21200 0.22148 Eigenvalues --- 0.23744 0.29888 0.30614 0.30961 0.34271 Eigenvalues --- 0.36811 0.37563 0.37788 0.38027 0.38046 Eigenvalues --- 0.38268 0.38398 0.38612 0.39581 0.41535 Eigenvalues --- 0.41841 0.42085 0.42356 0.44999 0.49777 Eigenvalues --- 0.66649 0.96459 1.28924 1.31793 Eigenvectors required to have negative eigenvalues: R13 R9 D78 D92 D86 1 -0.60788 -0.51748 -0.14500 0.14286 -0.12967 D67 D80 A20 D69 D68 1 -0.12801 0.12411 0.11882 -0.11437 -0.11369 RFO step: Lambda0=6.549975312D-03 Lambda=-2.58247206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.04929304 RMS(Int)= 0.00236622 Iteration 2 RMS(Cart)= 0.00270051 RMS(Int)= 0.00086328 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00086327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78188 0.00134 0.00000 -0.01075 -0.01096 2.77092 R2 2.92366 0.00246 0.00000 0.00855 0.00831 2.93196 R3 2.13251 0.00148 0.00000 0.00120 0.00120 2.13371 R4 2.10926 0.00123 0.00000 0.00286 0.00286 2.11212 R5 2.77275 -0.00390 0.00000 -0.01084 -0.01115 2.76160 R6 2.82513 0.02043 0.00000 0.02786 0.02806 2.85320 R7 2.12057 0.00175 0.00000 0.00018 0.00018 2.12075 R8 2.13170 0.00197 0.00000 0.00295 0.00295 2.13466 R9 4.62217 -0.01257 0.00000 0.21825 0.21796 4.84013 R10 2.77918 -0.00339 0.00000 -0.01374 -0.01320 2.76598 R11 2.78370 0.00292 0.00000 -0.01991 -0.01991 2.76379 R12 2.06519 0.00183 0.00000 -0.00201 -0.00201 2.06318 R13 5.20731 -0.00895 0.00000 -0.05129 -0.05103 5.15629 R14 2.06628 0.00022 0.00000 -0.00222 -0.00222 2.06407 R15 2.60865 -0.00252 0.00000 -0.04088 -0.04032 2.56834 R16 2.80605 -0.00318 0.00000 0.00150 0.00135 2.80740 R17 2.05523 0.00061 0.00000 0.00123 0.00123 2.05646 R18 2.80830 0.00228 0.00000 -0.00018 0.00026 2.80856 R19 2.05400 0.00151 0.00000 -0.00003 -0.00003 2.05397 R20 2.13134 0.00192 0.00000 0.00215 0.00215 2.13350 R21 2.12285 0.00206 0.00000 0.00283 0.00283 2.12568 R22 2.11293 0.00180 0.00000 0.00300 0.00300 2.11594 R23 2.12685 0.00164 0.00000 0.00468 0.00468 2.13152 R24 2.66576 0.00490 0.00000 0.00215 0.00154 2.66730 R25 2.30335 0.00111 0.00000 0.00043 0.00043 2.30378 R26 2.65749 0.00506 0.00000 0.00817 0.00800 2.66549 R27 2.30250 0.00247 0.00000 0.00107 0.00107 2.30357 A1 1.96754 0.00139 0.00000 0.00402 0.00380 1.97133 A2 1.87669 0.00014 0.00000 0.01051 0.01054 1.88723 A3 1.96101 0.00022 0.00000 -0.00109 -0.00096 1.96005 A4 1.87574 0.00044 0.00000 -0.01201 -0.01194 1.86381 A5 1.93284 -0.00214 0.00000 -0.00383 -0.00379 1.92905 A6 1.84261 -0.00006 0.00000 0.00220 0.00211 1.84473 A7 1.97246 -0.00128 0.00000 0.00467 0.00413 1.97659 A8 1.92523 0.00076 0.00000 0.00839 0.00854 1.93377 A9 1.87458 0.00053 0.00000 0.00294 0.00310 1.87769 A10 1.92287 0.00055 0.00000 -0.00196 -0.00191 1.92096 A11 1.90294 -0.00018 0.00000 -0.01558 -0.01538 1.88756 A12 1.86168 -0.00034 0.00000 0.00108 0.00093 1.86261 A13 2.15729 -0.00609 0.00000 -0.04184 -0.04150 2.11579 A14 1.50626 0.00531 0.00000 -0.02174 -0.02126 1.48500 A15 1.58037 -0.00242 0.00000 -0.07322 -0.07206 1.50831 A16 2.00234 0.00064 0.00000 0.02527 0.02339 2.02573 A17 2.05466 -0.00027 0.00000 0.03020 0.02453 2.07919 A18 2.06246 0.00219 0.00000 0.03030 0.02617 2.08863 A19 1.96464 0.00034 0.00000 0.01108 0.01017 1.97480 A20 1.29758 0.00484 0.00000 0.04024 0.04093 1.33851 A21 2.07480 0.00273 0.00000 0.01118 0.01174 2.08655 A22 2.20883 -0.00455 0.00000 0.00156 0.00018 2.20901 A23 2.11128 -0.00081 0.00000 0.00482 0.00364 2.11492 A24 1.64909 -0.00187 0.00000 -0.07032 -0.07081 1.57828 A25 1.77092 0.00194 0.00000 0.02752 0.02717 1.79809 A26 1.48722 -0.00150 0.00000 -0.05160 -0.05189 1.43533 A27 1.70833 -0.00217 0.00000 -0.04361 -0.04465 1.66368 A28 1.88771 -0.00049 0.00000 0.00106 0.00137 1.88909 A29 2.14094 0.00253 0.00000 0.04508 0.04522 2.18616 A30 2.21563 -0.00156 0.00000 -0.02656 -0.02954 2.18609 A31 1.86727 0.00179 0.00000 -0.02243 -0.02257 1.84471 A32 1.63489 -0.00015 0.00000 -0.04953 -0.04999 1.58490 A33 1.43510 -0.00112 0.00000 -0.03896 -0.03812 1.39698 A34 1.87781 -0.00043 0.00000 0.00641 0.00514 1.88296 A35 2.18175 0.00143 0.00000 0.03663 0.03440 2.21614 A36 2.20237 -0.00110 0.00000 -0.01886 -0.02230 2.18008 A37 2.00024 -0.00150 0.00000 -0.00298 -0.00244 1.99779 A38 1.88585 0.00000 0.00000 -0.00586 -0.00583 1.88002 A39 1.93364 0.00078 0.00000 -0.00110 -0.00146 1.93217 A40 1.87297 0.00056 0.00000 0.01435 0.01418 1.88715 A41 1.90771 0.00073 0.00000 -0.00211 -0.00228 1.90543 A42 1.85688 -0.00052 0.00000 -0.00175 -0.00169 1.85519 A43 1.97913 0.00104 0.00000 0.00451 0.00445 1.98359 A44 1.90438 -0.00138 0.00000 0.00443 0.00427 1.90865 A45 1.87462 0.00033 0.00000 -0.00900 -0.00883 1.86579 A46 1.94643 -0.00008 0.00000 0.00248 0.00241 1.94884 A47 1.89125 0.00019 0.00000 -0.00012 -0.00006 1.89119 A48 1.86299 -0.00012 0.00000 -0.00331 -0.00331 1.85968 A49 1.85383 0.00710 0.00000 0.01766 0.01705 1.87088 A50 2.36762 0.00001 0.00000 -0.00647 -0.00663 2.36100 A51 2.05552 -0.00652 0.00000 -0.00643 -0.00657 2.04895 A52 1.90124 -0.00863 0.00000 -0.01877 -0.01938 1.88185 A53 1.86174 0.00472 0.00000 0.01263 0.01274 1.87448 A54 2.35645 0.00184 0.00000 -0.00099 -0.00170 2.35475 A55 2.05363 -0.00558 0.00000 -0.00402 -0.00473 2.04890 D1 0.78594 0.00087 0.00000 0.02129 0.02135 0.80729 D2 -1.37129 0.00431 0.00000 0.00769 0.00775 -1.36354 D3 -2.88026 0.00463 0.00000 0.07158 0.07153 -2.80873 D4 -1.27833 -0.00058 0.00000 0.02695 0.02701 -1.25131 D5 2.84763 0.00286 0.00000 0.01334 0.01342 2.86104 D6 1.33866 0.00318 0.00000 0.07723 0.07720 1.41585 D7 2.98477 -0.00071 0.00000 0.01848 0.01851 3.00328 D8 0.82754 0.00273 0.00000 0.00488 0.00491 0.83245 D9 -0.68144 0.00305 0.00000 0.06876 0.06869 -0.61274 D10 0.12368 0.00000 0.00000 -0.06036 -0.06019 0.06349 D11 2.30461 -0.00042 0.00000 -0.05044 -0.05042 2.25419 D12 -1.96534 -0.00110 0.00000 -0.05686 -0.05683 -2.02217 D13 2.18850 0.00127 0.00000 -0.05283 -0.05274 2.13576 D14 -1.91375 0.00085 0.00000 -0.04291 -0.04297 -1.95673 D15 0.09948 0.00017 0.00000 -0.04932 -0.04939 0.05010 D16 -2.09023 0.00033 0.00000 -0.05897 -0.05882 -2.14905 D17 0.09070 -0.00009 0.00000 -0.04905 -0.04905 0.04166 D18 2.10394 -0.00076 0.00000 -0.05547 -0.05546 2.04848 D19 -1.01004 0.00083 0.00000 0.03474 0.03465 -0.97540 D20 0.50509 0.00566 0.00000 0.09561 0.09572 0.60080 D21 2.66849 -0.00422 0.00000 -0.01893 -0.01923 2.64925 D22 3.11195 0.00047 0.00000 0.02752 0.02754 3.13949 D23 -1.65610 0.00530 0.00000 0.08839 0.08861 -1.56749 D24 0.50730 -0.00459 0.00000 -0.02615 -0.02634 0.48095 D25 1.08946 0.00018 0.00000 0.02016 0.02009 1.10955 D26 2.60459 0.00501 0.00000 0.08102 0.08116 2.68575 D27 -1.51520 -0.00487 0.00000 -0.03351 -0.03379 -1.54899 D28 0.27454 0.00018 0.00000 -0.03797 -0.03800 0.23654 D29 2.36145 -0.00007 0.00000 -0.02581 -0.02569 2.33576 D30 -1.89400 -0.00027 0.00000 -0.03193 -0.03189 -1.92589 D31 2.43702 0.00065 0.00000 -0.02508 -0.02522 2.41180 D32 -1.75925 0.00041 0.00000 -0.01292 -0.01292 -1.77217 D33 0.26849 0.00020 0.00000 -0.01904 -0.01911 0.24937 D34 -1.80869 0.00045 0.00000 -0.03401 -0.03404 -1.84273 D35 0.27822 0.00020 0.00000 -0.02186 -0.02174 0.25649 D36 2.30596 0.00000 0.00000 -0.02798 -0.02793 2.27803 D37 1.06682 0.00529 0.00000 -0.00692 -0.00709 1.05972 D38 -0.84692 0.00548 0.00000 0.00745 0.00695 -0.83997 D39 -3.04675 0.00655 0.00000 0.01967 0.01895 -3.02780 D40 -0.98232 0.00236 0.00000 -0.01111 -0.01081 -0.99313 D41 -2.89606 0.00255 0.00000 0.00327 0.00323 -2.89283 D42 1.18730 0.00362 0.00000 0.01548 0.01523 1.20253 D43 -3.04522 0.00013 0.00000 -0.04699 -0.04599 -3.09120 D44 1.32423 0.00032 0.00000 -0.03262 -0.03194 1.29228 D45 -0.87560 0.00139 0.00000 -0.02041 -0.01994 -0.89554 D46 -1.14816 -0.00487 0.00000 0.03628 0.03677 -1.11139 D47 3.04093 -0.00432 0.00000 0.03539 0.03561 3.07655 D48 1.03406 -0.00437 0.00000 0.03088 0.03119 1.06525 D49 0.64521 -0.00098 0.00000 0.00068 0.00026 0.64547 D50 -1.44888 -0.00043 0.00000 -0.00022 -0.00090 -1.44978 D51 2.82744 -0.00048 0.00000 -0.00472 -0.00533 2.82212 D52 -3.08959 0.00391 0.00000 0.14953 0.15035 -2.93924 D53 1.09951 0.00446 0.00000 0.14863 0.14919 1.24870 D54 -0.90736 0.00441 0.00000 0.14413 0.14477 -0.76259 D55 1.34129 -0.00369 0.00000 -0.00084 -0.00110 1.34019 D56 -0.81682 -0.00257 0.00000 -0.01210 -0.01214 -0.82896 D57 -2.86239 -0.00250 0.00000 -0.00941 -0.00946 -2.87185 D58 -0.84923 0.00027 0.00000 0.05139 0.05155 -0.79769 D59 -3.00735 0.00139 0.00000 0.04013 0.04051 -2.96684 D60 1.23027 0.00146 0.00000 0.04282 0.04319 1.27346 D61 2.88836 -0.00376 0.00000 -0.09812 -0.09881 2.78955 D62 0.73025 -0.00264 0.00000 -0.10938 -0.10985 0.62040 D63 -1.31532 -0.00257 0.00000 -0.10669 -0.10716 -1.42248 D64 1.40036 -0.00208 0.00000 -0.01907 -0.01884 1.38152 D65 -3.00513 -0.00290 0.00000 -0.02825 -0.02874 -3.03387 D66 -0.79417 -0.00465 0.00000 -0.06070 -0.05952 -0.85369 D67 -0.46293 -0.00616 0.00000 -0.06054 -0.05999 -0.52291 D68 1.41477 -0.00698 0.00000 -0.06972 -0.06989 1.34488 D69 -2.65746 -0.00872 0.00000 -0.10216 -0.10067 -2.75813 D70 -2.81013 0.00096 0.00000 0.00942 0.00869 -2.80144 D71 -0.93243 0.00014 0.00000 0.00024 -0.00122 -0.93365 D72 1.27853 -0.00160 0.00000 -0.03220 -0.03200 1.24653 D73 -0.18165 -0.00079 0.00000 0.00558 0.00567 -0.17598 D74 1.55704 -0.00045 0.00000 -0.05545 -0.05596 1.50108 D75 -1.79370 -0.00113 0.00000 0.05865 0.06025 -1.73345 D76 -1.72932 0.00028 0.00000 0.05171 0.05235 -1.67698 D77 0.00936 0.00062 0.00000 -0.00933 -0.00928 0.00009 D78 2.94181 -0.00006 0.00000 0.10477 0.10693 3.04874 D79 1.68989 -0.00105 0.00000 -0.01050 -0.01119 1.67871 D80 -2.85460 -0.00071 0.00000 -0.07153 -0.07281 -2.92741 D81 0.07784 -0.00139 0.00000 0.04257 0.04339 0.12123 D82 -1.92484 0.00151 0.00000 0.02909 0.03010 -1.89474 D83 1.34477 -0.00426 0.00000 -0.01980 -0.01899 1.32578 D84 -0.17055 0.00309 0.00000 0.04163 0.04239 -0.12816 D85 3.09907 -0.00268 0.00000 -0.00727 -0.00670 3.09237 D86 2.67819 0.00534 0.00000 0.12218 0.12117 2.79936 D87 -0.33538 -0.00043 0.00000 0.07329 0.07208 -0.26330 D88 2.06038 -0.00253 0.00000 -0.06758 -0.06836 1.99203 D89 -1.25353 0.00436 0.00000 -0.01026 -0.01121 -1.26473 D90 0.15597 -0.00430 0.00000 -0.02712 -0.02773 0.12824 D91 3.12524 0.00258 0.00000 0.03019 0.02942 -3.12852 D92 -2.77331 -0.00399 0.00000 -0.15150 -0.14950 -2.92281 D93 0.19596 0.00289 0.00000 -0.09419 -0.09235 0.10361 D94 0.27163 -0.00742 0.00000 -0.06391 -0.06399 0.20764 D95 -2.97099 -0.00252 0.00000 -0.02574 -0.02550 -2.99649 D96 -0.26713 0.00823 0.00000 0.05916 0.05909 -0.20804 D97 3.01175 0.00211 0.00000 0.01351 0.01357 3.02533 Item Value Threshold Converged? Maximum Force 0.020431 0.000450 NO RMS Force 0.003525 0.000300 NO Maximum Displacement 0.249966 0.001800 NO RMS Displacement 0.049570 0.001200 NO Predicted change in Energy=-9.596255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157324 -0.610808 2.158505 2 6 0 3.231647 -0.878684 -0.019678 3 6 0 2.427029 1.392608 0.648391 4 6 0 2.143139 -1.295371 0.861881 5 6 0 -0.343722 -0.182625 1.011946 6 6 0 -0.119051 1.115523 0.678021 7 6 0 3.264802 0.611130 -0.262556 8 6 0 2.368373 0.921048 2.031573 9 6 0 -0.545402 -0.956512 -0.240040 10 8 0 -0.598377 -0.027160 -1.301055 11 6 0 -0.168850 1.220891 -0.803630 12 8 0 -0.027345 2.126395 -1.607364 13 8 0 -0.732335 -2.130026 -0.512347 14 1 0 3.026511 -1.011220 2.757734 15 1 0 1.244757 -0.831781 2.764818 16 1 0 3.184599 -1.427235 -0.997599 17 1 0 4.203265 -1.176493 0.473567 18 1 0 2.241273 2.445681 0.428090 19 1 0 1.701711 -2.291365 0.783370 20 1 0 -0.556193 -0.545336 2.015712 21 1 0 -0.013579 1.956691 1.358234 22 1 0 4.332980 0.955533 -0.140000 23 1 0 2.976761 0.847573 -1.323896 24 1 0 1.576806 1.454514 2.616873 25 1 0 3.351841 1.158999 2.530018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.443442 0.000000 3 C 2.523264 2.500498 0.000000 4 C 1.466308 1.461377 2.711347 0.000000 5 C 2.784451 3.785764 3.207895 2.728589 0.000000 6 C 3.217753 3.961164 2.561284 3.311150 1.359106 7 C 2.929365 1.509846 1.463693 2.481378 3.908433 8 C 1.551527 2.862151 1.462532 2.516232 3.100515 9 C 3.630049 3.784272 3.891403 2.925287 1.485613 10 O 4.461288 4.127481 3.869000 3.715180 2.332165 11 C 4.188132 4.072613 2.979335 3.801420 2.301467 12 O 5.142648 4.708745 3.413331 4.745172 3.506059 13 O 4.218009 4.185897 4.872149 3.294465 2.503370 14 H 1.129111 2.788129 3.253781 2.110769 3.884948 15 H 1.117686 3.421016 3.290127 2.154803 2.453005 16 H 3.418017 1.122253 3.351821 2.135344 4.246925 17 H 2.710146 1.129613 3.128236 2.099772 4.685373 18 H 3.513333 3.497534 1.091788 3.767396 3.732436 19 H 2.218749 2.231873 3.757121 1.092257 2.946663 20 H 2.718059 4.312964 3.811142 3.029895 1.088232 21 H 3.456198 4.524322 2.603581 3.933663 2.192164 22 H 3.531293 2.142841 2.108375 3.296322 4.949133 23 H 3.863349 2.178512 2.118770 3.172500 4.188445 24 H 2.193777 3.890207 2.145141 3.310981 2.990726 25 H 2.167282 3.266121 2.109591 3.204306 4.214462 6 7 8 9 10 6 C 0.000000 7 C 3.548178 0.000000 8 C 2.838521 2.482471 0.000000 9 C 2.306066 4.120154 4.144339 0.000000 10 O 2.334999 4.050932 4.561482 1.411473 0.000000 11 C 1.486228 3.529099 3.816514 2.280463 1.410517 12 O 2.500652 3.865588 4.520419 3.412078 2.248933 13 O 3.510937 4.853189 5.039342 1.219110 2.249900 14 H 4.329296 3.436707 2.166591 4.663497 5.530096 15 H 3.163335 3.915044 2.207390 3.499915 4.536065 16 H 4.493042 2.168330 3.918742 3.835150 4.045145 17 H 4.896689 2.148997 3.192787 4.807023 5.246525 18 H 2.720830 2.211376 2.216262 4.448244 4.143489 19 H 3.864344 3.458569 3.510277 2.806905 3.842116 20 H 2.176916 4.596512 3.271639 2.292946 3.357265 21 H 1.086912 3.896830 2.683214 3.365126 3.368898 22 H 4.529386 1.128998 2.928583 5.240662 5.160622 23 H 3.696421 1.124862 3.410968 4.103060 3.680665 24 H 2.598075 3.442635 1.119705 4.298693 4.719845 25 H 3.934321 2.847140 1.127953 5.228491 5.629238 11 12 13 14 15 11 C 0.000000 12 O 1.218995 0.000000 13 O 3.410426 4.451201 0.000000 14 H 5.279769 6.182617 5.106279 0.000000 15 H 4.352651 5.430012 4.041553 1.790781 0.000000 16 H 4.277360 4.828735 4.008959 3.781611 4.274732 17 H 5.147240 5.756511 5.122637 2.574778 3.757849 18 H 2.970848 3.064579 5.537496 4.241934 4.146697 19 H 4.284099 5.312424 2.762154 2.700366 2.503064 20 H 3.349370 4.532605 2.988871 3.688281 1.971454 21 H 2.288923 2.970481 4.551587 4.473170 3.367116 22 H 4.558211 4.747264 5.942788 3.737892 4.601041 23 H 3.210127 3.277254 4.825153 4.485230 4.747384 24 H 3.847302 4.568249 5.288958 2.863796 2.315013 25 H 4.848949 5.428876 6.062522 2.206251 2.908288 16 17 18 19 20 16 H 0.000000 17 H 1.806899 0.000000 18 H 4.233430 4.119664 0.000000 19 H 2.473364 2.756210 4.780895 0.000000 20 H 4.883780 5.042719 4.392327 3.108924 0.000000 21 H 5.218165 5.327406 2.487697 4.617214 2.643265 22 H 2.780619 2.222347 2.630305 4.280016 5.550109 23 H 2.307470 2.971873 2.482811 3.989894 5.057167 24 H 4.894270 4.291182 2.492930 4.172402 2.985042 25 H 4.377289 3.226211 2.703149 4.204607 4.294415 21 22 23 24 25 21 H 0.000000 22 H 4.705273 0.000000 23 H 4.167265 1.803495 0.000000 24 H 2.089421 3.930117 4.225862 0.000000 25 H 3.651773 2.851846 3.884627 1.801561 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 1.890493 -1.013881 0.887768 2 6 0 1.778877 -0.512385 -1.501050 3 6 0 1.372275 1.337082 0.131935 4 6 0 1.258161 -1.319229 -0.399469 5 6 0 -0.857718 -0.701943 1.209013 6 6 0 -0.837752 0.656798 1.233376 7 6 0 1.673167 0.973278 -1.253528 8 6 0 1.996076 0.509255 1.163717 9 6 0 -1.631450 -1.134230 0.016741 10 8 0 -2.202194 0.024272 -0.552801 11 6 0 -1.599906 1.145696 0.054830 12 8 0 -1.875658 2.243891 -0.396699 13 8 0 -1.913353 -2.206153 -0.490942 14 1 0 2.945676 -1.415075 0.864832 15 1 0 1.388192 -1.532815 1.740776 16 1 0 1.270537 -0.779157 -2.465349 17 1 0 2.871183 -0.771266 -1.627044 18 1 0 1.090990 2.366628 0.361968 19 1 0 0.845392 -2.315306 -0.574046 20 1 0 -0.553443 -1.349471 2.028997 21 1 0 -0.425802 1.290669 2.014327 22 1 0 2.663092 1.439274 -1.531974 23 1 0 0.904571 1.435847 -1.932207 24 1 0 1.580792 0.732090 2.179406 25 1 0 3.095109 0.759845 1.203856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1159631 0.7519368 0.6192611 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.9453047341 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.009263 -0.004632 0.000040 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.189697980866E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-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 -0.000476510 0.001107481 -0.001463143 2 6 -0.009274508 -0.019686125 -0.006952774 3 6 0.009584717 -0.005406436 0.015718026 4 6 0.013415631 0.003379764 0.023919981 5 6 -0.000266873 -0.010978541 0.000451619 6 6 0.019146849 0.009886553 -0.003809507 7 6 -0.007976242 0.021008138 -0.008507250 8 6 -0.001218405 -0.001907660 0.000220634 9 6 -0.009070643 0.004069118 0.005940041 10 8 0.011650245 -0.003933747 -0.009924858 11 6 -0.013665160 0.003744252 0.003753142 12 8 0.002568538 -0.001284063 -0.002351834 13 8 0.001089829 -0.000808330 -0.002048093 14 1 0.001449904 0.001414080 0.000171904 15 1 0.000127236 -0.000559447 0.001365586 16 1 0.000205110 -0.000084457 -0.001051002 17 1 0.001061817 0.000137874 0.000072122 18 1 -0.010565058 -0.001157778 -0.004430612 19 1 -0.010419658 0.004371798 -0.007069564 20 1 0.002031140 -0.007382422 -0.001315882 21 1 -0.001437946 0.004818240 -0.003038630 22 1 0.000813720 -0.000299317 -0.000078805 23 1 0.000368889 -0.000086960 -0.001181265 24 1 0.000148199 0.001088184 0.000974516 25 1 0.000709179 -0.001450199 0.000635648 ------------------------------------------------------------------- Cartesian Forces: Max 0.023919981 RMS 0.007191739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013636877 RMS 0.002637684 Search for a saddle point. Step number 9 out of a maximum of 150 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 --- -0.03441 -0.00325 -0.00028 0.00160 0.00745 Eigenvalues --- 0.01166 0.01177 0.01278 0.01516 0.01676 Eigenvalues --- 0.01890 0.02297 0.02475 0.02875 0.02993 Eigenvalues --- 0.03186 0.03500 0.03583 0.03638 0.03841 Eigenvalues --- 0.03866 0.04047 0.04069 0.04233 0.04360 Eigenvalues --- 0.04459 0.04675 0.06380 0.06715 0.07020 Eigenvalues --- 0.07117 0.07865 0.08282 0.08405 0.09002 Eigenvalues --- 0.09165 0.09397 0.11264 0.11294 0.12872 Eigenvalues --- 0.14816 0.15375 0.18618 0.21281 0.22045 Eigenvalues --- 0.23743 0.29858 0.30593 0.30939 0.34193 Eigenvalues --- 0.36779 0.37555 0.37772 0.38029 0.38045 Eigenvalues --- 0.38257 0.38388 0.38604 0.39518 0.41528 Eigenvalues --- 0.41835 0.42085 0.42216 0.44944 0.49600 Eigenvalues --- 0.66606 0.96406 1.28920 1.31787 Eigenvectors required to have negative eigenvalues: R13 R9 D67 D78 D69 1 -0.63495 -0.49003 -0.14024 -0.13458 -0.13325 A20 D68 D80 D92 D86 1 0.12896 -0.12546 0.12061 0.11996 -0.11271 RFO step: Lambda0=4.603233639D-03 Lambda=-1.94083833D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.04228409 RMS(Int)= 0.00240975 Iteration 2 RMS(Cart)= 0.00322930 RMS(Int)= 0.00079399 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00079399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77092 0.00186 0.00000 -0.00846 -0.00864 2.76229 R2 2.93196 0.00249 0.00000 0.00553 0.00494 2.93690 R3 2.13371 0.00071 0.00000 0.00020 0.00020 2.13391 R4 2.11212 0.00075 0.00000 0.00171 0.00171 2.11383 R5 2.76160 -0.00155 0.00000 -0.00213 -0.00217 2.75944 R6 2.85320 0.01364 0.00000 0.02840 0.02858 2.88177 R7 2.12075 0.00095 0.00000 -0.00085 -0.00085 2.11990 R8 2.13466 0.00091 0.00000 0.00084 0.00084 2.13550 R9 4.84013 -0.00838 0.00000 0.22661 0.22619 5.06631 R10 2.76598 -0.00312 0.00000 -0.02491 -0.02462 2.74136 R11 2.76379 0.00361 0.00000 -0.02038 -0.02067 2.74311 R12 2.06318 0.00157 0.00000 -0.00022 -0.00022 2.06296 R13 5.15629 -0.00656 0.00000 -0.03454 -0.03399 5.12229 R14 2.06407 0.00073 0.00000 -0.00049 -0.00049 2.06358 R15 2.56834 0.01023 0.00000 0.03277 0.03378 2.60212 R16 2.80740 0.00029 0.00000 0.01477 0.01477 2.82217 R17 2.05646 0.00085 0.00000 -0.00088 -0.00088 2.05559 R18 2.80856 0.00267 0.00000 0.00459 0.00493 2.81349 R19 2.05397 0.00169 0.00000 -0.00090 -0.00090 2.05307 R20 2.13350 0.00067 0.00000 0.00112 0.00112 2.13461 R21 2.12568 0.00100 0.00000 0.00115 0.00115 2.12683 R22 2.11594 0.00092 0.00000 0.00191 0.00191 2.11785 R23 2.13152 0.00059 0.00000 0.00262 0.00262 2.13414 R24 2.66730 0.00422 0.00000 -0.00965 -0.01021 2.65709 R25 2.30378 0.00107 0.00000 -0.00023 -0.00023 2.30355 R26 2.66549 0.00315 0.00000 -0.00391 -0.00426 2.66123 R27 2.30357 0.00089 0.00000 -0.00032 -0.00032 2.30324 A1 1.97133 0.00058 0.00000 -0.00317 -0.00304 1.96829 A2 1.88723 0.00038 0.00000 0.00792 0.00765 1.89488 A3 1.96005 0.00026 0.00000 0.00711 0.00723 1.96728 A4 1.86381 -0.00018 0.00000 -0.01002 -0.00992 1.85389 A5 1.92905 -0.00114 0.00000 -0.00819 -0.00835 1.92071 A6 1.84473 0.00007 0.00000 0.00658 0.00649 1.85122 A7 1.97659 -0.00051 0.00000 -0.00081 -0.00092 1.97567 A8 1.93377 0.00049 0.00000 0.00624 0.00610 1.93987 A9 1.87769 0.00048 0.00000 0.00721 0.00736 1.88505 A10 1.92096 0.00018 0.00000 -0.00088 -0.00079 1.92017 A11 1.88756 -0.00054 0.00000 -0.01584 -0.01585 1.87171 A12 1.86261 -0.00010 0.00000 0.00395 0.00386 1.86647 A13 2.11579 -0.00385 0.00000 -0.04401 -0.04354 2.07225 A14 1.48500 0.00403 0.00000 -0.01643 -0.01563 1.46937 A15 1.50831 -0.00293 0.00000 -0.08448 -0.08438 1.42392 A16 2.02573 0.00078 0.00000 0.03840 0.03677 2.06250 A17 2.07919 -0.00100 0.00000 0.01225 0.00548 2.08467 A18 2.08863 0.00179 0.00000 0.01670 0.01202 2.10065 A19 1.97480 0.00046 0.00000 0.00705 0.00573 1.98053 A20 1.33851 0.00378 0.00000 0.03982 0.04059 1.37909 A21 2.08655 0.00228 0.00000 0.01727 0.01749 2.10404 A22 2.20901 -0.00307 0.00000 0.01484 0.01362 2.22263 A23 2.11492 -0.00080 0.00000 0.00435 0.00334 2.11826 A24 1.57828 -0.00277 0.00000 -0.09154 -0.09188 1.48640 A25 1.79809 0.00002 0.00000 0.00873 0.00865 1.80674 A26 1.43533 0.00008 0.00000 -0.04626 -0.04655 1.38878 A27 1.66368 -0.00144 0.00000 -0.02507 -0.02534 1.63834 A28 1.88909 -0.00135 0.00000 -0.00690 -0.00682 1.88226 A29 2.18616 0.00225 0.00000 0.02968 0.02953 2.21569 A30 2.18609 -0.00065 0.00000 -0.00976 -0.01163 2.17446 A31 1.84471 0.00032 0.00000 -0.02624 -0.02650 1.81820 A32 1.58490 0.00083 0.00000 -0.04207 -0.04270 1.54221 A33 1.39698 -0.00013 0.00000 -0.02390 -0.02332 1.37366 A34 1.88296 -0.00101 0.00000 0.00009 -0.00083 1.88213 A35 2.21614 0.00115 0.00000 0.01651 0.01478 2.23092 A36 2.18008 -0.00023 0.00000 -0.00779 -0.00998 2.17010 A37 1.99779 -0.00093 0.00000 -0.01054 -0.01011 1.98768 A38 1.88002 -0.00058 0.00000 -0.01117 -0.01096 1.86906 A39 1.93217 0.00049 0.00000 -0.00137 -0.00174 1.93043 A40 1.88715 0.00059 0.00000 0.01523 0.01486 1.90202 A41 1.90543 0.00071 0.00000 0.00915 0.00913 1.91456 A42 1.85519 -0.00026 0.00000 -0.00050 -0.00058 1.85461 A43 1.98359 0.00075 0.00000 0.00315 0.00313 1.98671 A44 1.90865 -0.00079 0.00000 0.00454 0.00449 1.91314 A45 1.86579 -0.00032 0.00000 -0.01243 -0.01235 1.85344 A46 1.94884 -0.00008 0.00000 -0.00194 -0.00213 1.94671 A47 1.89119 0.00040 0.00000 0.00652 0.00673 1.89792 A48 1.85968 0.00000 0.00000 -0.00056 -0.00056 1.85912 A49 1.87088 0.00259 0.00000 -0.00216 -0.00218 1.86870 A50 2.36100 0.00093 0.00000 0.01019 0.01008 2.37107 A51 2.04895 -0.00327 0.00000 -0.00643 -0.00659 2.04236 A52 1.88185 -0.00071 0.00000 0.02010 0.02001 1.90187 A53 1.87448 0.00169 0.00000 -0.00383 -0.00342 1.87107 A54 2.35475 0.00195 0.00000 0.01756 0.01712 2.37187 A55 2.04890 -0.00319 0.00000 -0.01048 -0.01101 2.03790 D1 0.80729 -0.00019 0.00000 0.02159 0.02169 0.82899 D2 -1.36354 0.00179 0.00000 -0.00878 -0.00864 -1.37217 D3 -2.80873 0.00352 0.00000 0.08162 0.08171 -2.72702 D4 -1.25131 -0.00057 0.00000 0.03071 0.03081 -1.22051 D5 2.86104 0.00141 0.00000 0.00034 0.00048 2.86152 D6 1.41585 0.00314 0.00000 0.09074 0.09082 1.50668 D7 3.00328 -0.00105 0.00000 0.01374 0.01381 3.01709 D8 0.83245 0.00094 0.00000 -0.01662 -0.01652 0.81593 D9 -0.61274 0.00267 0.00000 0.07377 0.07383 -0.53892 D10 0.06349 -0.00004 0.00000 -0.05420 -0.05375 0.00974 D11 2.25419 -0.00022 0.00000 -0.05083 -0.05066 2.20353 D12 -2.02217 -0.00078 0.00000 -0.05580 -0.05563 -2.07780 D13 2.13576 0.00065 0.00000 -0.05278 -0.05249 2.08327 D14 -1.95673 0.00047 0.00000 -0.04941 -0.04940 -2.00613 D15 0.05010 -0.00008 0.00000 -0.05438 -0.05437 -0.00427 D16 -2.14905 0.00007 0.00000 -0.05463 -0.05434 -2.20339 D17 0.04166 -0.00011 0.00000 -0.05126 -0.05125 -0.00960 D18 2.04848 -0.00067 0.00000 -0.05623 -0.05622 1.99226 D19 -0.97540 0.00082 0.00000 0.00494 0.00467 -0.97072 D20 0.60080 0.00481 0.00000 0.06906 0.06945 0.67026 D21 2.64925 -0.00391 0.00000 -0.06013 -0.06020 2.58905 D22 3.13949 0.00058 0.00000 0.00186 0.00166 3.14115 D23 -1.56749 0.00458 0.00000 0.06598 0.06644 -1.50106 D24 0.48095 -0.00414 0.00000 -0.06321 -0.06322 0.41774 D25 1.10955 0.00016 0.00000 -0.01043 -0.01070 1.09885 D26 2.68575 0.00416 0.00000 0.05369 0.05408 2.73983 D27 -1.54899 -0.00456 0.00000 -0.07550 -0.07557 -1.62456 D28 0.23654 0.00010 0.00000 0.00367 0.00390 0.24044 D29 2.33576 -0.00016 0.00000 0.00832 0.00862 2.34437 D30 -1.92589 -0.00053 0.00000 0.00056 0.00078 -1.92510 D31 2.41180 0.00050 0.00000 0.01059 0.01064 2.42244 D32 -1.77217 0.00025 0.00000 0.01525 0.01535 -1.75682 D33 0.24937 -0.00013 0.00000 0.00749 0.00752 0.25689 D34 -1.84273 0.00017 0.00000 0.00583 0.00589 -1.83684 D35 0.25649 -0.00008 0.00000 0.01049 0.01061 0.26709 D36 2.27803 -0.00046 0.00000 0.00273 0.00277 2.28080 D37 1.05972 0.00424 0.00000 0.02019 0.01979 1.07952 D38 -0.83997 0.00501 0.00000 0.03569 0.03471 -0.80527 D39 -3.02780 0.00540 0.00000 0.03245 0.03159 -2.99621 D40 -0.99313 0.00159 0.00000 -0.00532 -0.00497 -0.99810 D41 -2.89283 0.00235 0.00000 0.01019 0.00994 -2.88289 D42 1.20253 0.00274 0.00000 0.00694 0.00682 1.20936 D43 -3.09120 -0.00012 0.00000 -0.03571 -0.03465 -3.12585 D44 1.29228 0.00065 0.00000 -0.02020 -0.01974 1.27255 D45 -0.89554 0.00103 0.00000 -0.02344 -0.02285 -0.91839 D46 -1.11139 -0.00454 0.00000 -0.00799 -0.00697 -1.11836 D47 3.07655 -0.00362 0.00000 0.00210 0.00293 3.07947 D48 1.06525 -0.00401 0.00000 -0.01032 -0.00953 1.05572 D49 0.64547 -0.00102 0.00000 -0.02938 -0.02970 0.61577 D50 -1.44978 -0.00010 0.00000 -0.01929 -0.01981 -1.46958 D51 2.82212 -0.00049 0.00000 -0.03171 -0.03226 2.78985 D52 -2.93924 0.00311 0.00000 0.13162 0.13202 -2.80721 D53 1.24870 0.00402 0.00000 0.14171 0.14192 1.39062 D54 -0.76259 0.00364 0.00000 0.12929 0.12946 -0.63314 D55 1.34019 -0.00170 0.00000 0.00170 0.00149 1.34168 D56 -0.82896 -0.00116 0.00000 -0.00529 -0.00527 -0.83423 D57 -2.87185 -0.00136 0.00000 -0.00751 -0.00750 -2.87934 D58 -0.79769 0.00038 0.00000 0.05213 0.05234 -0.74535 D59 -2.96684 0.00093 0.00000 0.04515 0.04558 -2.92126 D60 1.27346 0.00072 0.00000 0.04293 0.04335 1.31681 D61 2.78955 -0.00302 0.00000 -0.10864 -0.10925 2.68030 D62 0.62040 -0.00247 0.00000 -0.11563 -0.11601 0.50440 D63 -1.42248 -0.00268 0.00000 -0.11784 -0.11824 -1.54072 D64 1.38152 -0.00157 0.00000 -0.00891 -0.00832 1.37320 D65 -3.03387 -0.00295 0.00000 -0.02589 -0.02545 -3.05932 D66 -0.85369 -0.00345 0.00000 -0.03407 -0.03310 -0.88680 D67 -0.52291 -0.00477 0.00000 -0.04578 -0.04547 -0.56838 D68 1.34488 -0.00615 0.00000 -0.06277 -0.06260 1.28228 D69 -2.75813 -0.00666 0.00000 -0.07094 -0.07025 -2.82838 D70 -2.80144 0.00104 0.00000 0.02850 0.02803 -2.77340 D71 -0.93365 -0.00033 0.00000 0.01152 0.01091 -0.92274 D72 1.24653 -0.00084 0.00000 0.00334 0.00326 1.24979 D73 -0.17598 -0.00024 0.00000 0.00032 0.00046 -0.17552 D74 1.50108 0.00046 0.00000 -0.05513 -0.05548 1.44561 D75 -1.73345 -0.00061 0.00000 0.04612 0.04684 -1.68661 D76 -1.67698 -0.00005 0.00000 0.04868 0.04912 -1.62786 D77 0.00009 0.00065 0.00000 -0.00677 -0.00682 -0.00673 D78 3.04874 -0.00042 0.00000 0.09448 0.09550 -3.13895 D79 1.67871 -0.00109 0.00000 -0.01206 -0.01242 1.66629 D80 -2.92741 -0.00039 0.00000 -0.06752 -0.06836 -2.99577 D81 0.12123 -0.00147 0.00000 0.03373 0.03396 0.15520 D82 -1.89474 0.00229 0.00000 0.02926 0.02884 -1.86591 D83 1.32578 -0.00172 0.00000 0.00306 0.00287 1.32865 D84 -0.12816 0.00244 0.00000 0.02470 0.02467 -0.10349 D85 3.09237 -0.00157 0.00000 -0.00150 -0.00131 3.09106 D86 2.79936 0.00392 0.00000 0.09150 0.09069 2.89005 D87 -0.26330 -0.00008 0.00000 0.06530 0.06472 -0.19858 D88 1.99203 -0.00301 0.00000 -0.05588 -0.05585 1.93618 D89 -1.26473 0.00191 0.00000 -0.02008 -0.02016 -1.28490 D90 0.12824 -0.00351 0.00000 -0.01380 -0.01364 0.11460 D91 -3.12852 0.00141 0.00000 0.02200 0.02205 -3.10647 D92 -2.92281 -0.00256 0.00000 -0.11403 -0.11315 -3.03596 D93 0.10361 0.00237 0.00000 -0.07823 -0.07746 0.02615 D94 0.20764 -0.00462 0.00000 -0.03026 -0.03055 0.17709 D95 -2.99649 -0.00128 0.00000 -0.00867 -0.00942 -3.00590 D96 -0.20804 0.00516 0.00000 0.02640 0.02656 -0.18148 D97 3.02533 0.00091 0.00000 -0.00419 -0.00329 3.02204 Item Value Threshold Converged? Maximum Force 0.013637 0.000450 NO RMS Force 0.002638 0.000300 NO Maximum Displacement 0.211853 0.001800 NO RMS Displacement 0.042684 0.001200 NO Predicted change in Energy=-7.552815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169217 -0.598061 2.171808 2 6 0 3.185389 -0.883629 -0.031690 3 6 0 2.485090 1.403530 0.675381 4 6 0 2.107374 -1.269147 0.874696 5 6 0 -0.378877 -0.199441 1.021804 6 6 0 -0.181021 1.121897 0.688630 7 6 0 3.264275 0.621238 -0.265530 8 6 0 2.393631 0.934647 2.046113 9 6 0 -0.494584 -0.978933 -0.246793 10 8 0 -0.495425 -0.050699 -1.302925 11 6 0 -0.155845 1.218849 -0.796832 12 8 0 0.011758 2.108247 -1.613174 13 8 0 -0.626790 -2.154138 -0.542331 14 1 0 3.056022 -1.000881 2.743162 15 1 0 1.272091 -0.803395 2.807617 16 1 0 3.100692 -1.420788 -1.012879 17 1 0 4.164353 -1.201918 0.434521 18 1 0 2.214654 2.430992 0.424514 19 1 0 1.589603 -2.224675 0.768196 20 1 0 -0.573293 -0.601656 2.013604 21 1 0 -0.052900 1.966304 1.360125 22 1 0 4.351383 0.914612 -0.175547 23 1 0 2.955302 0.875353 -1.317503 24 1 0 1.596453 1.479500 2.615011 25 1 0 3.369409 1.154159 2.570592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.443268 0.000000 3 C 2.519015 2.494287 0.000000 4 C 1.461739 1.460231 2.706584 0.000000 5 C 2.823860 3.779148 3.300277 2.710601 0.000000 6 C 3.268285 3.984183 2.680977 3.314885 1.376984 7 C 2.937083 1.524969 1.450664 2.492406 3.950101 8 C 1.554141 2.872329 1.451593 2.512144 3.165780 9 C 3.618083 3.687486 3.924919 2.848183 1.493431 10 O 4.412900 3.982236 3.861599 3.605719 2.332396 11 C 4.185677 4.021157 3.029201 3.755834 2.317051 12 O 5.128822 4.639434 3.442598 4.689125 3.524362 13 O 4.195900 4.050636 4.880945 3.204189 2.515715 14 H 1.129218 2.780340 3.222247 2.112597 3.924782 15 H 1.118593 3.424736 3.299745 2.156573 2.505910 16 H 3.418590 1.121804 3.347531 2.138367 4.211772 17 H 2.713554 1.130058 3.109067 2.104623 4.689435 18 H 3.497179 3.483843 1.091672 3.728967 3.741969 19 H 2.225297 2.232656 3.738233 1.091999 2.835631 20 H 2.747071 4.288406 3.894267 2.988081 1.087769 21 H 3.488925 4.532746 2.688305 3.920531 2.216116 22 H 3.544024 2.148001 2.108595 3.302634 5.005010 23 H 3.868355 2.190953 2.114630 3.181760 4.212397 24 H 2.200170 3.887690 2.134857 3.293145 3.042874 25 H 2.160964 3.310336 2.106189 3.215775 4.275585 6 7 8 9 10 6 C 0.000000 7 C 3.609868 0.000000 8 C 2.916617 2.489968 0.000000 9 C 2.320953 4.085329 4.154635 0.000000 10 O 2.332407 3.957655 4.531402 1.406070 0.000000 11 C 1.488836 3.512356 3.829221 2.290749 1.408260 12 O 2.511644 3.821807 4.521176 3.413803 2.239316 13 O 3.527943 4.787454 5.036226 1.218987 2.240584 14 H 4.382435 3.424451 2.161228 4.641887 5.466850 15 H 3.210668 3.929709 2.204207 3.532900 4.537315 16 H 4.486649 2.180632 3.924976 3.702449 3.859187 17 H 4.934264 2.150374 3.208986 4.713768 5.104660 18 H 2.742762 2.202970 2.213744 4.406609 4.060463 19 H 3.786949 3.460106 3.501549 2.631713 3.655551 20 H 2.209087 4.627834 3.341245 2.293018 3.362883 21 H 1.086435 3.931362 2.742337 3.384034 3.369861 22 H 4.618707 1.129588 2.961244 5.203266 5.068960 23 H 3.731203 1.125472 3.410704 4.060358 3.572856 24 H 2.645418 3.437407 1.120716 4.313497 4.697626 25 H 4.018504 2.887672 1.129339 5.236237 5.602924 11 12 13 14 15 11 C 0.000000 12 O 1.218825 0.000000 13 O 3.415202 4.440988 0.000000 14 H 5.270185 6.157263 5.068291 0.000000 15 H 4.372703 5.441461 4.080736 1.795986 0.000000 16 H 4.197546 4.728208 3.827968 3.779704 4.280321 17 H 5.102985 5.691598 4.981568 2.568781 3.762391 18 H 2.929205 3.018126 5.480147 4.226320 4.126604 19 H 4.165784 5.189868 2.575821 2.747462 2.506010 20 H 3.374470 4.565016 2.990964 3.723381 2.019058 21 H 2.285115 2.977387 4.574574 4.514685 3.394417 22 H 4.560007 4.724815 5.859519 3.723699 4.618751 23 H 3.173062 3.204980 4.755007 4.474305 4.761094 24 H 3.844368 4.558962 5.302353 2.880808 2.313853 25 H 4.875566 5.448670 6.050184 2.184534 2.878705 16 17 18 19 20 16 H 0.000000 17 H 1.809488 0.000000 18 H 4.205635 4.123040 0.000000 19 H 2.470193 2.790468 4.709993 0.000000 20 H 4.829983 5.029822 4.415292 2.977137 0.000000 21 H 5.200834 5.355334 2.496619 4.540099 2.700418 22 H 2.778389 2.210625 2.687953 4.286397 5.598561 23 H 2.320818 2.974298 2.450142 3.978121 5.072357 24 H 4.882212 4.305654 2.466939 4.139044 3.066055 25 H 4.420840 3.278084 2.751257 4.222897 4.351783 21 22 23 24 25 21 H 0.000000 22 H 4.781428 0.000000 23 H 4.172427 1.804064 0.000000 24 H 2.128869 3.961812 4.204300 0.000000 25 H 3.719813 2.926250 3.920013 1.803107 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 1.897939 -1.010764 0.883412 2 6 0 1.687302 -0.550965 -1.506938 3 6 0 1.434541 1.338573 0.101547 4 6 0 1.199700 -1.317373 -0.363637 5 6 0 -0.884240 -0.705327 1.258075 6 6 0 -0.874816 0.671285 1.288660 7 6 0 1.643047 0.956724 -1.282339 8 6 0 2.033743 0.516512 1.137063 9 6 0 -1.615348 -1.130769 0.027297 10 8 0 -2.137756 0.032424 -0.565245 11 6 0 -1.589250 1.159291 0.077022 12 8 0 -1.846569 2.247191 -0.408565 13 8 0 -1.879171 -2.192511 -0.510319 14 1 0 2.950499 -1.413912 0.814687 15 1 0 1.433654 -1.507234 1.771785 16 1 0 1.126135 -0.816657 -2.441252 17 1 0 2.767943 -0.832143 -1.680679 18 1 0 1.077474 2.343932 0.332855 19 1 0 0.695231 -2.276783 -0.495948 20 1 0 -0.562185 -1.379150 2.048950 21 1 0 -0.428838 1.317956 2.039168 22 1 0 2.632358 1.373815 -1.633435 23 1 0 0.853687 1.430617 -1.929658 24 1 0 1.624664 0.767526 2.149807 25 1 0 3.141642 0.732075 1.175789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1068977 0.7601571 0.6281378 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 481.4746691635 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.003465 -0.004028 0.003208 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.129670640304E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0003 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 -0.001481122 -0.000819933 -0.000970838 2 6 -0.008580201 -0.014909104 -0.005175324 3 6 0.005335938 0.000251626 0.010903274 4 6 0.015041410 0.001943206 0.018844496 5 6 0.003254939 0.012721257 -0.010104361 6 6 0.013511920 -0.016328257 0.001186738 7 6 -0.002481613 0.011167213 -0.008755094 8 6 0.000574086 -0.000100278 0.003834095 9 6 -0.006453904 0.008930766 0.009601554 10 8 0.008417636 -0.003726942 -0.014579974 11 6 -0.011797589 -0.001051439 0.007796488 12 8 0.002044341 0.000218327 -0.000244250 13 8 0.000083998 -0.001056855 -0.000166996 14 1 0.000927859 0.001227783 -0.000069461 15 1 0.000065515 -0.000773586 0.000389760 16 1 -0.000098967 0.000429546 -0.000598691 17 1 0.000294881 0.000425573 -0.000215770 18 1 -0.009555428 -0.000945610 -0.003290832 19 1 -0.008663460 0.004819296 -0.005552133 20 1 0.001652788 -0.004152399 -0.001402260 21 1 -0.003056094 0.003137307 -0.001900718 22 1 0.000298315 -0.000827209 0.000022512 23 1 0.000332239 -0.000067702 -0.000566526 24 1 0.000157126 0.000748901 0.000676326 25 1 0.000175389 -0.001261486 0.000337986 ------------------------------------------------------------------- Cartesian Forces: Max 0.018844496 RMS 0.006334047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015153736 RMS 0.002460243 Search for a saddle point. Step number 10 out of a maximum of 150 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 --- -0.03382 -0.00482 -0.00101 0.00163 0.00626 Eigenvalues --- 0.01052 0.01173 0.01206 0.01515 0.01666 Eigenvalues --- 0.02188 0.02267 0.02452 0.02846 0.02934 Eigenvalues --- 0.03157 0.03442 0.03548 0.03605 0.03751 Eigenvalues --- 0.03861 0.04048 0.04069 0.04223 0.04314 Eigenvalues --- 0.04457 0.04621 0.06296 0.06712 0.06999 Eigenvalues --- 0.07103 0.07854 0.08271 0.08372 0.08823 Eigenvalues --- 0.09165 0.09387 0.11206 0.11283 0.12709 Eigenvalues --- 0.14676 0.15277 0.18622 0.21678 0.22067 Eigenvalues --- 0.24153 0.29798 0.30595 0.31035 0.34054 Eigenvalues --- 0.36731 0.37548 0.37756 0.38043 0.38076 Eigenvalues --- 0.38239 0.38373 0.38602 0.39462 0.41508 Eigenvalues --- 0.41811 0.42020 0.42091 0.44830 0.49557 Eigenvalues --- 0.66693 0.96261 1.28918 1.31785 Eigenvectors required to have negative eigenvalues: R13 R9 D67 A20 D69 1 0.65127 0.48875 0.13368 -0.13266 0.12837 D68 D78 D92 D80 D20 1 0.12715 0.12160 -0.11263 -0.11169 -0.11097 RFO step: Lambda0=1.868581208D-03 Lambda=-2.03696302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.04980265 RMS(Int)= 0.00243626 Iteration 2 RMS(Cart)= 0.00236513 RMS(Int)= 0.00117863 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00117862 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76229 0.00047 0.00000 -0.01628 -0.01658 2.74570 R2 2.93690 0.00090 0.00000 0.01668 0.01673 2.95363 R3 2.13391 0.00026 0.00000 0.00017 0.00017 2.13408 R4 2.11383 0.00031 0.00000 0.00010 0.00010 2.11393 R5 2.75944 -0.00240 0.00000 -0.01057 -0.01038 2.74906 R6 2.88177 0.00855 0.00000 0.03213 0.03195 2.91373 R7 2.11990 0.00033 0.00000 -0.00208 -0.00208 2.11782 R8 2.13550 0.00005 0.00000 -0.00015 -0.00015 2.13536 R9 5.06631 -0.00567 0.00000 0.16458 0.16433 5.23065 R10 2.74136 0.00251 0.00000 0.00209 0.00182 2.74317 R11 2.74311 0.00420 0.00000 -0.00985 -0.00951 2.73360 R12 2.06296 0.00223 0.00000 0.00158 0.00158 2.06454 R13 5.12229 -0.00284 0.00000 0.06266 0.06298 5.18528 R14 2.06358 0.00043 0.00000 -0.00119 -0.00119 2.06239 R15 2.60212 -0.01515 0.00000 -0.09533 -0.09568 2.50644 R16 2.82217 -0.00369 0.00000 -0.02168 -0.02181 2.80037 R17 2.05559 -0.00004 0.00000 0.00458 0.00458 2.06017 R18 2.81349 -0.00074 0.00000 -0.00782 -0.00795 2.80555 R19 2.05307 0.00090 0.00000 0.00497 0.00497 2.05804 R20 2.13461 0.00007 0.00000 -0.00171 -0.00171 2.13291 R21 2.12683 0.00042 0.00000 -0.00151 -0.00151 2.12532 R22 2.11785 0.00060 0.00000 0.00142 0.00142 2.11927 R23 2.13414 0.00006 0.00000 -0.00058 -0.00058 2.13356 R24 2.65709 0.00346 0.00000 0.02562 0.02595 2.68304 R25 2.30355 0.00105 0.00000 0.00363 0.00363 2.30718 R26 2.66123 0.00171 0.00000 0.02198 0.02230 2.68352 R27 2.30324 0.00060 0.00000 0.00335 0.00335 2.30660 A1 1.96829 0.00099 0.00000 -0.00063 -0.00136 1.96693 A2 1.89488 -0.00014 0.00000 0.00102 0.00099 1.89587 A3 1.96728 -0.00006 0.00000 0.00546 0.00586 1.97314 A4 1.85389 0.00056 0.00000 -0.00977 -0.00917 1.84472 A5 1.92071 -0.00155 0.00000 -0.00754 -0.00767 1.91304 A6 1.85122 0.00023 0.00000 0.01150 0.01134 1.86256 A7 1.97567 -0.00076 0.00000 -0.00409 -0.00493 1.97073 A8 1.93987 0.00055 0.00000 0.01200 0.01253 1.95241 A9 1.88505 0.00053 0.00000 0.00673 0.00655 1.89160 A10 1.92017 -0.00018 0.00000 -0.00564 -0.00590 1.91427 A11 1.87171 -0.00010 0.00000 -0.01704 -0.01623 1.85548 A12 1.86647 -0.00001 0.00000 0.00793 0.00765 1.87411 A13 2.07225 -0.00435 0.00000 -0.06051 -0.06169 2.01056 A14 1.46937 0.00316 0.00000 0.00310 0.00475 1.47412 A15 1.42392 -0.00180 0.00000 -0.08914 -0.08977 1.33415 A16 2.06250 0.00123 0.00000 0.03782 0.03652 2.09902 A17 2.08467 -0.00073 0.00000 -0.00344 -0.01157 2.07310 A18 2.10065 0.00035 0.00000 0.00817 0.00466 2.10531 A19 1.98053 0.00215 0.00000 0.02490 0.02466 2.00519 A20 1.37909 0.00278 0.00000 0.03227 0.03307 1.41216 A21 2.10404 0.00042 0.00000 0.02344 0.02269 2.12673 A22 2.22263 -0.00410 0.00000 -0.03009 -0.03161 2.19102 A23 2.11826 -0.00111 0.00000 -0.00270 -0.00843 2.10982 A24 1.48640 -0.00145 0.00000 -0.08749 -0.08825 1.39815 A25 1.80674 0.00222 0.00000 0.01822 0.01745 1.82419 A26 1.38878 -0.00063 0.00000 0.02508 0.02595 1.41472 A27 1.63834 -0.00179 0.00000 -0.05540 -0.05474 1.58361 A28 1.88226 0.00104 0.00000 0.01158 0.01074 1.89300 A29 2.21569 0.00048 0.00000 0.03096 0.03088 2.24657 A30 2.17446 -0.00148 0.00000 -0.04057 -0.03989 2.13458 A31 1.81820 0.00170 0.00000 -0.00125 -0.00212 1.81609 A32 1.54221 -0.00008 0.00000 -0.01475 -0.01361 1.52859 A33 1.37366 -0.00036 0.00000 -0.00723 -0.00674 1.36692 A34 1.88213 0.00080 0.00000 0.00497 0.00436 1.88649 A35 2.23092 0.00034 0.00000 0.01705 0.01703 2.24795 A36 2.17010 -0.00113 0.00000 -0.02221 -0.02177 2.14833 A37 1.98768 -0.00178 0.00000 -0.01301 -0.01355 1.97413 A38 1.86906 -0.00002 0.00000 -0.01350 -0.01281 1.85625 A39 1.93043 0.00038 0.00000 0.00189 0.00165 1.93209 A40 1.90202 0.00101 0.00000 0.01726 0.01757 1.91959 A41 1.91456 0.00079 0.00000 0.00312 0.00298 1.91754 A42 1.85461 -0.00030 0.00000 0.00549 0.00531 1.85992 A43 1.98671 -0.00123 0.00000 -0.00066 -0.00072 1.98599 A44 1.91314 -0.00050 0.00000 0.00422 0.00400 1.91714 A45 1.85344 0.00075 0.00000 -0.01082 -0.01058 1.84286 A46 1.94671 0.00010 0.00000 -0.01111 -0.01124 1.93547 A47 1.89792 0.00126 0.00000 0.01485 0.01506 1.91298 A48 1.85912 -0.00027 0.00000 0.00411 0.00413 1.86325 A49 1.86870 0.00496 0.00000 0.03398 0.03287 1.90158 A50 2.37107 -0.00245 0.00000 -0.03437 -0.03419 2.33688 A51 2.04236 -0.00242 0.00000 0.00213 0.00234 2.04470 A52 1.90187 -0.01024 0.00000 -0.06391 -0.06514 1.83673 A53 1.87107 0.00430 0.00000 0.03304 0.03170 1.90276 A54 2.37187 -0.00217 0.00000 -0.03696 -0.03704 2.33483 A55 2.03790 -0.00196 0.00000 0.00761 0.00760 2.04550 D1 0.82899 0.00038 0.00000 -0.02661 -0.02629 0.80269 D2 -1.37217 0.00360 0.00000 -0.00841 -0.00811 -1.38028 D3 -2.72702 0.00369 0.00000 0.08399 0.08506 -2.64196 D4 -1.22051 -0.00081 0.00000 -0.01480 -0.01479 -1.23530 D5 2.86152 0.00241 0.00000 0.00340 0.00340 2.86492 D6 1.50668 0.00250 0.00000 0.09580 0.09656 1.60323 D7 3.01709 -0.00097 0.00000 -0.03291 -0.03304 2.98405 D8 0.81593 0.00225 0.00000 -0.01470 -0.01485 0.80108 D9 -0.53892 0.00234 0.00000 0.07769 0.07831 -0.46060 D10 0.00974 0.00070 0.00000 0.01547 0.01582 0.02557 D11 2.20353 -0.00049 0.00000 0.00358 0.00355 2.20708 D12 -2.07780 -0.00065 0.00000 0.00472 0.00471 -2.07308 D13 2.08327 0.00145 0.00000 0.01012 0.01046 2.09373 D14 -2.00613 0.00025 0.00000 -0.00177 -0.00181 -2.00794 D15 -0.00427 0.00009 0.00000 -0.00063 -0.00065 -0.00492 D16 -2.20339 0.00126 0.00000 0.01471 0.01518 -2.18821 D17 -0.00960 0.00007 0.00000 0.00283 0.00291 -0.00669 D18 1.99226 -0.00010 0.00000 0.00397 0.00407 1.99633 D19 -0.97072 0.00007 0.00000 -0.01214 -0.01262 -0.98335 D20 0.67026 0.00353 0.00000 0.03650 0.03484 0.70509 D21 2.58905 -0.00368 0.00000 -0.13075 -0.13095 2.45810 D22 3.14115 0.00045 0.00000 -0.01095 -0.01082 3.13032 D23 -1.50106 0.00391 0.00000 0.03769 0.03664 -1.46442 D24 0.41774 -0.00330 0.00000 -0.12956 -0.12915 0.28859 D25 1.09885 -0.00017 0.00000 -0.03133 -0.03142 1.06743 D26 2.73983 0.00329 0.00000 0.01731 0.01604 2.75587 D27 -1.62456 -0.00392 0.00000 -0.14995 -0.14975 -1.77431 D28 0.24044 -0.00007 0.00000 0.05856 0.05791 0.29835 D29 2.34437 0.00008 0.00000 0.06282 0.06285 2.40722 D30 -1.92510 -0.00008 0.00000 0.06273 0.06281 -1.86229 D31 2.42244 -0.00005 0.00000 0.06696 0.06617 2.48860 D32 -1.75682 0.00011 0.00000 0.07121 0.07111 -1.68571 D33 0.25689 -0.00005 0.00000 0.07113 0.07107 0.32796 D34 -1.83684 -0.00021 0.00000 0.06393 0.06329 -1.77355 D35 0.26709 -0.00005 0.00000 0.06819 0.06823 0.33532 D36 2.28080 -0.00022 0.00000 0.06810 0.06819 2.34899 D37 1.07952 0.00304 0.00000 -0.01270 -0.01386 1.06566 D38 -0.80527 0.00215 0.00000 -0.01399 -0.01482 -0.82009 D39 -2.99621 0.00323 0.00000 0.00379 0.00278 -2.99342 D40 -0.99810 0.00062 0.00000 -0.04681 -0.04685 -1.04496 D41 -2.88289 -0.00027 0.00000 -0.04810 -0.04782 -2.93071 D42 1.20936 0.00081 0.00000 -0.03032 -0.03021 1.17915 D43 -3.12585 0.00063 0.00000 -0.07342 -0.07211 3.08522 D44 1.27255 -0.00026 0.00000 -0.07471 -0.07307 1.19947 D45 -0.91839 0.00082 0.00000 -0.05693 -0.05546 -0.97386 D46 -1.11836 -0.00250 0.00000 -0.06451 -0.06259 -1.18095 D47 3.07947 -0.00204 0.00000 -0.05111 -0.04978 3.02970 D48 1.05572 -0.00269 0.00000 -0.06919 -0.06806 0.98766 D49 0.61577 -0.00033 0.00000 -0.07442 -0.07431 0.54147 D50 -1.46958 0.00013 0.00000 -0.06102 -0.06149 -1.53108 D51 2.78985 -0.00052 0.00000 -0.07910 -0.07977 2.71008 D52 -2.80721 0.00306 0.00000 0.09224 0.09265 -2.71456 D53 1.39062 0.00351 0.00000 0.10564 0.10546 1.49608 D54 -0.63314 0.00286 0.00000 0.08756 0.08718 -0.54595 D55 1.34168 -0.00309 0.00000 -0.02740 -0.02840 1.31328 D56 -0.83423 -0.00154 0.00000 -0.02357 -0.02418 -0.85841 D57 -2.87934 -0.00205 0.00000 -0.03128 -0.03188 -2.91123 D58 -0.74535 -0.00009 0.00000 0.03336 0.03376 -0.71159 D59 -2.92126 0.00146 0.00000 0.03719 0.03798 -2.88328 D60 1.31681 0.00095 0.00000 0.02948 0.03028 1.34709 D61 2.68030 -0.00333 0.00000 -0.13300 -0.13374 2.54657 D62 0.50440 -0.00178 0.00000 -0.12917 -0.12952 0.37488 D63 -1.54072 -0.00229 0.00000 -0.13688 -0.13722 -1.67794 D64 1.37320 -0.00018 0.00000 -0.05067 -0.05139 1.32181 D65 -3.05932 0.00049 0.00000 -0.03596 -0.03663 -3.09595 D66 -0.88680 -0.00067 0.00000 -0.06857 -0.06912 -0.95592 D67 -0.56838 -0.00460 0.00000 -0.10339 -0.10251 -0.67089 D68 1.28228 -0.00393 0.00000 -0.08869 -0.08775 1.19453 D69 -2.82838 -0.00509 0.00000 -0.12130 -0.12024 -2.94862 D70 -2.77340 0.00004 0.00000 -0.00862 -0.01017 -2.78357 D71 -0.92274 0.00072 0.00000 0.00609 0.00459 -0.91815 D72 1.24979 -0.00044 0.00000 -0.02652 -0.02790 1.22188 D73 -0.17552 -0.00020 0.00000 0.04986 0.04989 -0.12563 D74 1.44561 0.00049 0.00000 0.03478 0.03558 1.48118 D75 -1.68661 -0.00111 0.00000 0.05656 0.05678 -1.62983 D76 -1.62786 -0.00039 0.00000 0.01527 0.01436 -1.61350 D77 -0.00673 0.00030 0.00000 0.00020 0.00004 -0.00669 D78 -3.13895 -0.00131 0.00000 0.02198 0.02125 -3.11770 D79 1.66629 -0.00049 0.00000 0.00566 0.00538 1.67167 D80 -2.99577 0.00021 0.00000 -0.00942 -0.00894 -3.00471 D81 0.15520 -0.00140 0.00000 0.01236 0.01227 0.16746 D82 -1.86591 -0.00025 0.00000 0.02860 0.03087 -1.83503 D83 1.32865 -0.00235 0.00000 -0.01605 -0.01462 1.31403 D84 -0.10349 0.00178 0.00000 0.05376 0.05596 -0.04753 D85 3.09106 -0.00032 0.00000 0.00911 0.01047 3.10153 D86 2.89005 0.00208 0.00000 0.07073 0.07155 2.96160 D87 -0.19858 -0.00002 0.00000 0.02608 0.02606 -0.17253 D88 1.93618 -0.00039 0.00000 -0.05958 -0.06220 1.87397 D89 -1.28490 0.00247 0.00000 0.00398 0.00204 -1.28286 D90 0.11460 -0.00220 0.00000 -0.05373 -0.05574 0.05886 D91 -3.10647 0.00066 0.00000 0.00983 0.00850 -3.09797 D92 -3.03596 -0.00065 0.00000 -0.07431 -0.07522 -3.11118 D93 0.02615 0.00221 0.00000 -0.01075 -0.01098 0.01518 D94 0.17709 -0.00450 0.00000 -0.09728 -0.09583 0.08126 D95 -3.00590 -0.00291 0.00000 -0.06390 -0.06048 -3.06639 D96 -0.18148 0.00479 0.00000 0.09781 0.09620 -0.08528 D97 3.02204 0.00265 0.00000 0.05094 0.04664 3.06868 Item Value Threshold Converged? Maximum Force 0.015154 0.000450 NO RMS Force 0.002460 0.000300 NO Maximum Displacement 0.225263 0.001800 NO RMS Displacement 0.050148 0.001200 NO Predicted change in Energy=-1.142939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.190958 -0.585773 2.210839 2 6 0 3.185156 -0.906576 -0.006174 3 6 0 2.529072 1.400163 0.693861 4 6 0 2.130987 -1.267449 0.929113 5 6 0 -0.396989 -0.201301 0.971733 6 6 0 -0.220702 1.083576 0.693848 7 6 0 3.242396 0.607651 -0.291181 8 6 0 2.440298 0.950376 2.065846 9 6 0 -0.484119 -0.949726 -0.304303 10 8 0 -0.412836 -0.030372 -1.383910 11 6 0 -0.174941 1.233834 -0.782451 12 8 0 0.003424 2.182420 -1.529601 13 8 0 -0.604898 -2.131556 -0.585923 14 1 0 3.073832 -0.985161 2.790802 15 1 0 1.284842 -0.761009 2.842986 16 1 0 3.097349 -1.469235 -0.971408 17 1 0 4.179740 -1.180536 0.454918 18 1 0 2.157682 2.386581 0.406418 19 1 0 1.542220 -2.175260 0.786571 20 1 0 -0.593402 -0.669646 1.936410 21 1 0 -0.094968 1.919296 1.380747 22 1 0 4.335371 0.889295 -0.294751 23 1 0 2.849684 0.833558 -1.320564 24 1 0 1.649878 1.518580 2.622689 25 1 0 3.417928 1.150241 2.594057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.450815 0.000000 3 C 2.521802 2.498308 0.000000 4 C 1.452963 1.454739 2.707392 0.000000 5 C 2.894940 3.779615 3.347199 2.743930 0.000000 6 C 3.302135 4.006321 2.767939 3.333634 1.326351 7 C 2.964774 1.541878 1.451625 2.498069 3.936304 8 C 1.562993 2.880340 1.446559 2.511292 3.251714 9 C 3.689775 3.681620 3.949384 2.908787 1.481891 10 O 4.473303 3.951131 3.875356 3.653966 2.361890 11 C 4.227083 4.058844 3.085263 3.808303 2.277297 12 O 5.141895 4.688939 3.454650 4.740611 3.478380 13 O 4.245956 4.025071 4.892102 3.244547 2.489057 14 H 1.129307 2.800294 3.222374 2.105833 3.996254 15 H 1.118644 3.427841 3.292037 2.152987 2.577483 16 H 3.424725 1.120701 3.365932 2.141623 4.194503 17 H 2.718870 1.129981 3.072752 2.104710 4.708764 18 H 3.477345 3.474308 1.092508 3.691322 3.680090 19 H 2.230666 2.221991 3.710273 1.091369 2.773325 20 H 2.799109 4.255265 3.946883 2.965521 1.090195 21 H 3.491402 4.546243 2.761684 3.913336 2.180698 22 H 3.612798 2.152074 2.121569 3.317936 5.018827 23 H 3.862542 2.206406 2.117013 3.160981 4.106879 24 H 2.211491 3.892222 2.123060 3.295699 3.142183 25 H 2.160105 3.323534 2.112645 3.205227 4.360297 6 7 8 9 10 6 C 0.000000 7 C 3.631782 0.000000 8 C 2.996839 2.513245 0.000000 9 C 2.280354 4.038875 4.216659 0.000000 10 O 2.365348 3.868055 4.582909 1.419805 0.000000 11 C 1.484631 3.508795 3.877192 2.256580 1.420058 12 O 2.490263 3.808480 4.514812 3.398439 2.256312 13 O 3.481738 4.731998 5.079706 1.220909 2.255803 14 H 4.419372 3.473339 2.161766 4.715925 5.522382 15 H 3.207484 3.940590 2.206323 3.615283 4.613306 16 H 4.505483 2.190251 3.938419 3.679922 3.816003 17 H 4.954512 2.152415 3.187717 4.730885 5.078969 18 H 2.727113 2.197235 2.212749 4.314531 3.956576 19 H 3.706280 3.434639 3.494666 2.607296 3.624056 20 H 2.180975 4.615951 3.441593 2.260793 3.386119 21 H 1.089068 3.956483 2.799239 3.349944 3.397878 22 H 4.666142 1.128685 3.027781 5.158447 4.957572 23 H 3.680712 1.124672 3.413066 3.914988 3.375563 24 H 2.721898 3.443334 1.121469 4.383351 4.765174 25 H 4.105468 2.941056 1.129031 5.294934 5.647372 11 12 13 14 15 11 C 0.000000 12 O 1.220599 0.000000 13 O 3.398432 4.457687 0.000000 14 H 5.314753 6.174695 5.123432 0.000000 15 H 4.387955 5.424511 4.148125 1.803733 0.000000 16 H 4.248548 4.818561 3.780728 3.793297 4.282098 17 H 5.130645 5.717465 4.988041 2.591825 3.776149 18 H 2.860657 2.903563 5.387963 4.230043 4.075050 19 H 4.127032 5.169325 2.548680 2.789106 2.509022 20 H 3.345228 4.528102 2.915387 3.778643 2.087590 21 H 2.270612 2.923874 4.531802 4.523872 3.350530 22 H 4.549667 4.686448 5.797981 3.824357 4.677031 23 H 3.098087 3.156632 4.611479 4.501257 4.725095 24 H 3.873761 4.515862 5.357491 2.885243 2.319118 25 H 4.931175 5.452410 6.088152 2.171877 2.874872 16 17 18 19 20 16 H 0.000000 17 H 1.813649 0.000000 18 H 4.201034 4.100658 0.000000 19 H 2.450997 2.838307 4.618842 0.000000 20 H 4.766171 5.023815 4.387466 2.854801 0.000000 21 H 5.215904 5.360900 2.498420 4.449587 2.694405 22 H 2.748313 2.206904 2.734197 4.285143 5.630380 23 H 2.342243 2.996325 2.423471 3.899034 4.972157 24 H 4.892826 4.287734 2.433752 4.126424 3.208055 25 H 4.435871 3.254043 2.811142 4.224244 4.453679 21 22 23 24 25 21 H 0.000000 22 H 4.847278 0.000000 23 H 4.140880 1.806285 0.000000 24 H 2.178872 4.014889 4.178282 0.000000 25 H 3.795260 3.042204 3.968305 1.806237 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 1.957215 -0.948229 0.922569 2 6 0 1.688501 -0.601800 -1.488711 3 6 0 1.447934 1.358858 0.040828 4 6 0 1.262587 -1.320848 -0.297983 5 6 0 -0.906167 -0.685565 1.258319 6 6 0 -0.913985 0.640324 1.292441 7 6 0 1.571389 0.928416 -1.340002 8 6 0 2.076397 0.600082 1.099990 9 6 0 -1.620332 -1.127780 0.037493 10 8 0 -2.121577 0.013426 -0.642396 11 6 0 -1.628369 1.128266 0.085919 12 8 0 -1.868604 2.237931 -0.362178 13 8 0 -1.851064 -2.218650 -0.459885 14 1 0 3.017880 -1.331702 0.865358 15 1 0 1.501762 -1.397311 1.840311 16 1 0 1.129389 -0.936261 -2.400577 17 1 0 2.783015 -0.820703 -1.664716 18 1 0 0.968128 2.317363 0.252085 19 1 0 0.696086 -2.250281 -0.377463 20 1 0 -0.577453 -1.385556 2.026749 21 1 0 -0.467782 1.306615 2.029345 22 1 0 2.506191 1.364713 -1.797952 23 1 0 0.706154 1.321244 -1.941618 24 1 0 1.671729 0.900745 2.101758 25 1 0 3.183842 0.819130 1.117204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1067352 0.7524022 0.6239449 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.8973132389 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.010904 -0.002921 -0.006829 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.768979314881E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0002 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 -0.000744502 0.000018739 -0.000556457 2 6 -0.004917418 -0.008314118 -0.002701090 3 6 0.005959177 -0.002254615 0.003403403 4 6 0.013885417 -0.000062300 0.010892901 5 6 -0.010315923 -0.038772633 0.014020866 6 6 0.014921978 0.040185891 -0.004435771 7 6 -0.002992655 0.007014420 -0.000540596 8 6 0.002564291 0.001300007 0.001377496 9 6 -0.003868193 -0.011689468 -0.013237572 10 8 0.005142543 0.003651526 0.015565892 11 6 -0.002717262 0.006362867 -0.015181556 12 8 -0.000582395 -0.004078774 -0.000160214 13 8 -0.000568039 0.003487214 -0.002022678 14 1 0.000339757 0.001795924 0.000279705 15 1 -0.000193849 -0.001120588 -0.000103971 16 1 -0.000443534 0.000457853 -0.000229040 17 1 0.000090881 0.000698428 -0.000662364 18 1 -0.008105473 -0.001117214 -0.001718189 19 1 -0.007937901 0.004766168 -0.003456094 20 1 0.002784161 -0.003683961 0.000223111 21 1 -0.002423260 0.003835065 -0.001624506 22 1 -0.000382960 -0.001204071 0.000299521 23 1 0.000356201 0.000102391 -0.000226944 24 1 0.000384581 -0.000013554 0.000980790 25 1 -0.000235623 -0.001365197 -0.000186644 ------------------------------------------------------------------- Cartesian Forces: Max 0.040185891 RMS 0.008439074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040463517 RMS 0.003945821 Search for a saddle point. Step number 11 out of a maximum of 150 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 --- -0.03356 -0.01701 -0.00096 0.00154 0.00533 Eigenvalues --- 0.00994 0.01168 0.01198 0.01501 0.01642 Eigenvalues --- 0.02130 0.02220 0.02393 0.02839 0.02890 Eigenvalues --- 0.03121 0.03374 0.03502 0.03589 0.03698 Eigenvalues --- 0.03863 0.04039 0.04084 0.04217 0.04283 Eigenvalues --- 0.04519 0.05034 0.06224 0.06709 0.06978 Eigenvalues --- 0.07092 0.07843 0.08256 0.08340 0.08601 Eigenvalues --- 0.09176 0.09373 0.11125 0.11272 0.12467 Eigenvalues --- 0.14596 0.15102 0.18656 0.21700 0.22590 Eigenvalues --- 0.26510 0.29766 0.30612 0.32149 0.33862 Eigenvalues --- 0.36668 0.37549 0.37752 0.38043 0.38177 Eigenvalues --- 0.38315 0.38453 0.38606 0.39431 0.41444 Eigenvalues --- 0.41737 0.41894 0.42091 0.44787 0.49192 Eigenvalues --- 0.66943 0.96076 1.28905 1.31778 Eigenvectors required to have negative eigenvalues: R13 R9 A20 D78 D67 1 0.65714 0.48206 -0.13482 0.12521 0.11946 D80 D69 D26 D92 D20 1 -0.11820 0.11496 -0.11008 -0.10961 -0.10880 RFO step: Lambda0=5.501519237D-04 Lambda=-3.02190161D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.05042424 RMS(Int)= 0.00210411 Iteration 2 RMS(Cart)= 0.00210647 RMS(Int)= 0.00087273 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00087272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74570 0.00185 0.00000 -0.01561 -0.01580 2.72990 R2 2.95363 0.00483 0.00000 0.01256 0.01203 2.96566 R3 2.13408 -0.00023 0.00000 -0.00098 -0.00098 2.13310 R4 2.11393 0.00027 0.00000 -0.00044 -0.00044 2.11349 R5 2.74906 -0.00254 0.00000 -0.03241 -0.03265 2.71641 R6 2.91373 0.00332 0.00000 0.01331 0.01317 2.92690 R7 2.11782 0.00000 0.00000 -0.00158 -0.00158 2.11623 R8 2.13536 -0.00036 0.00000 -0.00024 -0.00024 2.13512 R9 5.23065 -0.00398 0.00000 0.11334 0.11380 5.34445 R10 2.74317 -0.00247 0.00000 -0.02109 -0.02102 2.72216 R11 2.73360 0.00384 0.00000 -0.00405 -0.00427 2.72933 R12 2.06454 0.00220 0.00000 0.00470 0.00470 2.06925 R13 5.18528 -0.00161 0.00000 0.00124 0.00110 5.18638 R14 2.06239 0.00077 0.00000 -0.00038 -0.00038 2.06201 R15 2.50644 0.04046 0.00000 0.12372 0.12401 2.63045 R16 2.80037 0.00872 0.00000 0.02923 0.02908 2.82945 R17 2.06017 0.00128 0.00000 -0.00327 -0.00327 2.05690 R18 2.80555 0.00652 0.00000 0.01902 0.01892 2.82447 R19 2.05804 0.00164 0.00000 -0.00058 -0.00058 2.05746 R20 2.13291 -0.00067 0.00000 -0.00247 -0.00247 2.13043 R21 2.12532 0.00010 0.00000 -0.00009 -0.00009 2.12523 R22 2.11927 0.00021 0.00000 0.00015 0.00015 2.11942 R23 2.13356 -0.00053 0.00000 -0.00306 -0.00306 2.13050 R24 2.68304 -0.00143 0.00000 -0.02697 -0.02666 2.65638 R25 2.30718 -0.00285 0.00000 -0.00429 -0.00429 2.30289 R26 2.68352 -0.00237 0.00000 -0.02371 -0.02337 2.66015 R27 2.30660 -0.00316 0.00000 -0.00420 -0.00420 2.30240 A1 1.96693 0.00049 0.00000 0.00059 0.00057 1.96750 A2 1.89587 0.00061 0.00000 0.00806 0.00783 1.90370 A3 1.97314 -0.00057 0.00000 0.00007 0.00025 1.97339 A4 1.84472 -0.00151 0.00000 -0.02062 -0.02015 1.82457 A5 1.91304 0.00075 0.00000 0.00184 0.00142 1.91446 A6 1.86256 0.00014 0.00000 0.00924 0.00919 1.87176 A7 1.97073 0.00110 0.00000 -0.00301 -0.00363 1.96710 A8 1.95241 -0.00032 0.00000 0.01572 0.01590 1.96831 A9 1.89160 0.00031 0.00000 0.00672 0.00676 1.89836 A10 1.91427 -0.00023 0.00000 -0.00645 -0.00659 1.90768 A11 1.85548 -0.00122 0.00000 -0.01819 -0.01764 1.83783 A12 1.87411 0.00029 0.00000 0.00402 0.00372 1.87784 A13 2.01056 -0.00046 0.00000 -0.03602 -0.03593 1.97463 A14 1.47412 0.00360 0.00000 0.01398 0.01405 1.48817 A15 1.33415 -0.00411 0.00000 -0.11889 -0.11944 1.21471 A16 2.09902 -0.00186 0.00000 0.01993 0.01906 2.11808 A17 2.07310 0.00029 0.00000 -0.00359 -0.01018 2.06292 A18 2.10531 0.00175 0.00000 -0.00003 -0.00406 2.10125 A19 2.00519 -0.00095 0.00000 0.02481 0.02455 2.02974 A20 1.41216 0.00245 0.00000 0.04320 0.04412 1.45629 A21 2.12673 0.00164 0.00000 0.01161 0.01005 2.13678 A22 2.19102 0.00013 0.00000 -0.01809 -0.02057 2.17044 A23 2.10982 0.00007 0.00000 -0.00141 -0.00714 2.10268 A24 1.39815 -0.00400 0.00000 -0.12429 -0.12494 1.27321 A25 1.82419 -0.00329 0.00000 -0.00273 -0.00328 1.82091 A26 1.41472 0.00343 0.00000 0.03522 0.03529 1.45001 A27 1.58361 -0.00031 0.00000 -0.04691 -0.04629 1.53731 A28 1.89300 -0.00412 0.00000 -0.01008 -0.01047 1.88254 A29 2.24657 0.00220 0.00000 0.01885 0.01845 2.26501 A30 2.13458 0.00198 0.00000 -0.00576 -0.00518 2.12940 A31 1.81609 -0.00279 0.00000 -0.02401 -0.02457 1.79151 A32 1.52859 0.00312 0.00000 -0.00935 -0.00921 1.51938 A33 1.36692 0.00097 0.00000 0.00626 0.00652 1.37344 A34 1.88649 -0.00289 0.00000 -0.00971 -0.01029 1.87620 A35 2.24795 0.00161 0.00000 0.01812 0.01817 2.26613 A36 2.14833 0.00131 0.00000 -0.00916 -0.00899 2.13934 A37 1.97413 0.00175 0.00000 0.00075 0.00104 1.97516 A38 1.85625 -0.00155 0.00000 -0.01645 -0.01623 1.84001 A39 1.93209 -0.00016 0.00000 -0.00113 -0.00153 1.93056 A40 1.91959 0.00015 0.00000 0.01778 0.01772 1.93731 A41 1.91754 -0.00060 0.00000 -0.00398 -0.00406 1.91348 A42 1.85992 0.00032 0.00000 0.00325 0.00322 1.86315 A43 1.98599 -0.00003 0.00000 -0.00754 -0.00764 1.97835 A44 1.91714 0.00019 0.00000 -0.00194 -0.00218 1.91497 A45 1.84286 -0.00115 0.00000 -0.01077 -0.01041 1.83245 A46 1.93547 0.00020 0.00000 0.00078 0.00060 1.93608 A47 1.91298 0.00077 0.00000 0.01678 0.01694 1.92992 A48 1.86325 -0.00003 0.00000 0.00309 0.00299 1.86624 A49 1.90158 -0.00583 0.00000 -0.02947 -0.02956 1.87202 A50 2.33688 0.00611 0.00000 0.04719 0.04717 2.38406 A51 2.04470 -0.00027 0.00000 -0.01781 -0.01782 2.02689 A52 1.83673 0.01818 0.00000 0.07767 0.07832 1.91504 A53 1.90276 -0.00525 0.00000 -0.02603 -0.02599 1.87677 A54 2.33483 0.00568 0.00000 0.04087 0.04086 2.37569 A55 2.04550 -0.00042 0.00000 -0.01483 -0.01485 2.03065 D1 0.80269 -0.00098 0.00000 -0.01781 -0.01735 0.78534 D2 -1.38028 -0.00212 0.00000 -0.02059 -0.02000 -1.40028 D3 -2.64196 0.00169 0.00000 0.10652 0.10736 -2.53461 D4 -1.23530 0.00021 0.00000 0.00213 0.00218 -1.23312 D5 2.86492 -0.00093 0.00000 -0.00065 -0.00046 2.86445 D6 1.60323 0.00288 0.00000 0.12646 0.12689 1.73012 D7 2.98405 -0.00002 0.00000 -0.01479 -0.01476 2.96929 D8 0.80108 -0.00116 0.00000 -0.01757 -0.01741 0.78367 D9 -0.46060 0.00264 0.00000 0.10955 0.10994 -0.35066 D10 0.02557 0.00036 0.00000 0.00267 0.00302 0.02859 D11 2.20708 0.00075 0.00000 -0.00348 -0.00354 2.20354 D12 -2.07308 0.00021 0.00000 -0.00647 -0.00652 -2.07961 D13 2.09373 0.00042 0.00000 -0.00018 0.00026 2.09399 D14 -2.00794 0.00081 0.00000 -0.00633 -0.00631 -2.01425 D15 -0.00492 0.00026 0.00000 -0.00932 -0.00929 -0.01421 D16 -2.18821 0.00015 0.00000 0.00068 0.00114 -2.18707 D17 -0.00669 0.00054 0.00000 -0.00547 -0.00543 -0.01213 D18 1.99633 0.00000 0.00000 -0.00846 -0.00841 1.98792 D19 -0.98335 0.00074 0.00000 0.01570 0.01524 -0.96811 D20 0.70509 0.00337 0.00000 0.08311 0.08206 0.78715 D21 2.45810 -0.00220 0.00000 -0.10973 -0.10998 2.34812 D22 3.13032 0.00045 0.00000 0.01428 0.01436 -3.13850 D23 -1.46442 0.00308 0.00000 0.08169 0.08118 -1.38325 D24 0.28859 -0.00249 0.00000 -0.11115 -0.11087 0.17772 D25 1.06743 0.00008 0.00000 -0.00424 -0.00435 1.06308 D26 2.75587 0.00271 0.00000 0.06318 0.06247 2.81834 D27 -1.77431 -0.00286 0.00000 -0.12966 -0.12957 -1.90388 D28 0.29835 -0.00008 0.00000 0.00461 0.00466 0.30301 D29 2.40722 0.00011 0.00000 0.01605 0.01630 2.42352 D30 -1.86229 -0.00046 0.00000 0.01015 0.01040 -1.85189 D31 2.48860 0.00014 0.00000 0.01805 0.01775 2.50636 D32 -1.68571 0.00032 0.00000 0.02949 0.02939 -1.65632 D33 0.32796 -0.00024 0.00000 0.02359 0.02349 0.35145 D34 -1.77355 -0.00029 0.00000 0.00976 0.00960 -1.76395 D35 0.33532 -0.00011 0.00000 0.02120 0.02124 0.35656 D36 2.34899 -0.00067 0.00000 0.01530 0.01534 2.36433 D37 1.06566 0.00059 0.00000 -0.02735 -0.02848 1.03718 D38 -0.82009 0.00290 0.00000 -0.01411 -0.01509 -0.83518 D39 -2.99342 0.00260 0.00000 -0.00599 -0.00705 -3.00047 D40 -1.04496 0.00098 0.00000 -0.05040 -0.05014 -1.09509 D41 -2.93071 0.00330 0.00000 -0.03716 -0.03675 -2.96745 D42 1.17915 0.00300 0.00000 -0.02905 -0.02870 1.15045 D43 3.08522 -0.00074 0.00000 -0.07812 -0.07740 3.00782 D44 1.19947 0.00157 0.00000 -0.06488 -0.06401 1.13546 D45 -0.97386 0.00127 0.00000 -0.05677 -0.05596 -1.02982 D46 -1.18095 -0.00333 0.00000 -0.03103 -0.02971 -1.21065 D47 3.02970 -0.00260 0.00000 -0.02289 -0.02197 3.00772 D48 0.98766 -0.00273 0.00000 -0.03500 -0.03404 0.95362 D49 0.54147 -0.00005 0.00000 -0.02561 -0.02541 0.51606 D50 -1.53108 0.00068 0.00000 -0.01748 -0.01767 -1.54875 D51 2.71008 0.00055 0.00000 -0.02958 -0.02974 2.68034 D52 -2.71456 0.00183 0.00000 0.13559 0.13555 -2.57901 D53 1.49608 0.00256 0.00000 0.14372 0.14328 1.63936 D54 -0.54595 0.00243 0.00000 0.13162 0.13121 -0.41474 D55 1.31328 0.00199 0.00000 -0.00522 -0.00569 1.30758 D56 -0.85841 0.00160 0.00000 0.00251 0.00252 -0.85589 D57 -2.91123 0.00104 0.00000 -0.01210 -0.01218 -2.92341 D58 -0.71159 0.00069 0.00000 0.02502 0.02454 -0.68705 D59 -2.88328 0.00030 0.00000 0.03276 0.03276 -2.85053 D60 1.34709 -0.00026 0.00000 0.01814 0.01806 1.36515 D61 2.54657 -0.00112 0.00000 -0.13898 -0.13956 2.40701 D62 0.37488 -0.00151 0.00000 -0.13124 -0.13134 0.24354 D63 -1.67794 -0.00207 0.00000 -0.14586 -0.14604 -1.82398 D64 1.32181 -0.00113 0.00000 -0.05616 -0.05587 1.26594 D65 -3.09595 -0.00435 0.00000 -0.05853 -0.05848 3.12876 D66 -0.95592 -0.00257 0.00000 -0.05901 -0.05935 -1.01526 D67 -0.67089 -0.00171 0.00000 -0.11496 -0.11368 -0.78458 D68 1.19453 -0.00493 0.00000 -0.11732 -0.11630 1.07824 D69 -2.94862 -0.00316 0.00000 -0.11780 -0.11716 -3.06578 D70 -2.78357 0.00108 0.00000 -0.01853 -0.01953 -2.80311 D71 -0.91815 -0.00214 0.00000 -0.02090 -0.02214 -0.94029 D72 1.22188 -0.00036 0.00000 -0.02137 -0.02301 1.19887 D73 -0.12563 0.00010 0.00000 0.04963 0.04920 -0.07642 D74 1.48118 0.00178 0.00000 0.02888 0.02870 1.50988 D75 -1.62983 0.00072 0.00000 0.05687 0.05719 -1.57264 D76 -1.61350 -0.00163 0.00000 0.01481 0.01463 -1.59887 D77 -0.00669 0.00006 0.00000 -0.00594 -0.00587 -0.01256 D78 -3.11770 -0.00100 0.00000 0.02205 0.02262 -3.09508 D79 1.67167 -0.00224 0.00000 -0.00802 -0.00880 1.66287 D80 -3.00471 -0.00056 0.00000 -0.02877 -0.02930 -3.03401 D81 0.16746 -0.00162 0.00000 -0.00078 -0.00081 0.16665 D82 -1.83503 0.00295 0.00000 0.01319 0.01337 -1.82167 D83 1.31403 0.00181 0.00000 0.03019 0.03071 1.34474 D84 -0.04753 0.00089 0.00000 0.02200 0.02139 -0.02614 D85 3.10153 -0.00026 0.00000 0.03900 0.03874 3.14027 D86 2.96160 0.00153 0.00000 0.04554 0.04501 3.00661 D87 -0.17253 0.00038 0.00000 0.06254 0.06236 -0.11017 D88 1.87397 -0.00303 0.00000 -0.04083 -0.04083 1.83315 D89 -1.28286 -0.00180 0.00000 -0.03992 -0.04003 -1.32289 D90 0.05886 -0.00100 0.00000 -0.01214 -0.01180 0.04706 D91 -3.09797 0.00024 0.00000 -0.01123 -0.01100 -3.10898 D92 -3.11118 0.00000 0.00000 -0.03759 -0.03717 3.13483 D93 0.01518 0.00123 0.00000 -0.03668 -0.03638 -0.02120 D94 0.08126 -0.00041 0.00000 -0.02413 -0.02452 0.05674 D95 -3.06639 0.00056 0.00000 -0.03757 -0.03747 -3.10385 D96 -0.08528 0.00038 0.00000 0.02033 0.02075 -0.06453 D97 3.06868 -0.00069 0.00000 0.01902 0.01955 3.08823 Item Value Threshold Converged? Maximum Force 0.040464 0.000450 NO RMS Force 0.003946 0.000300 NO Maximum Displacement 0.318565 0.001800 NO RMS Displacement 0.050646 0.001200 NO Predicted change in Energy=-1.625079D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.225039 -0.563834 2.251306 2 6 0 3.162969 -0.927192 0.019434 3 6 0 2.567218 1.396929 0.707278 4 6 0 2.150999 -1.256492 0.985755 5 6 0 -0.407062 -0.262833 0.949511 6 6 0 -0.244977 1.096934 0.699792 7 6 0 3.225239 0.589592 -0.287843 8 6 0 2.488742 0.974371 2.086149 9 6 0 -0.468696 -0.967919 -0.369924 10 8 0 -0.374343 0.013378 -1.371988 11 6 0 -0.183023 1.277358 -0.782629 12 8 0 -0.027241 2.212709 -1.547671 13 8 0 -0.595376 -2.117323 -0.754501 14 1 0 3.117642 -0.944041 2.828246 15 1 0 1.322847 -0.724798 2.892387 16 1 0 3.048099 -1.494665 -0.939144 17 1 0 4.174911 -1.185900 0.450266 18 1 0 2.085133 2.325468 0.384124 19 1 0 1.481623 -2.102092 0.819807 20 1 0 -0.582977 -0.782051 1.889842 21 1 0 -0.120375 1.924093 1.396705 22 1 0 4.323136 0.838414 -0.348558 23 1 0 2.787205 0.806688 -1.300649 24 1 0 1.703888 1.554358 2.638858 25 1 0 3.467341 1.160821 2.614016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.448059 0.000000 3 C 2.519067 2.495914 0.000000 4 C 1.444602 1.437462 2.700265 0.000000 5 C 2.951818 3.748538 3.414650 2.744513 0.000000 6 C 3.356535 4.021700 2.828161 3.370622 1.391977 7 C 2.962780 1.548848 1.440503 2.486778 3.930812 8 C 1.569360 2.888223 1.444299 2.510315 3.347880 9 C 3.780257 3.652705 3.996204 2.963773 1.497282 10 O 4.496467 3.915776 3.858801 3.680880 2.338102 11 C 4.288765 4.086442 3.130167 3.872368 2.328667 12 O 5.216721 4.742598 3.532918 4.816465 3.536734 13 O 4.404877 4.017530 4.948613 3.363346 2.525520 14 H 1.128786 2.809228 3.206495 2.103995 4.051819 15 H 1.118411 3.417729 3.290119 2.145641 2.642114 16 H 3.423864 1.119863 3.362033 2.136996 4.125841 17 H 2.726301 1.129855 3.053152 2.094744 4.700615 18 H 3.442965 3.445943 1.094998 3.632731 3.637307 19 H 2.228922 2.201798 3.665287 1.091166 2.639475 20 H 2.839582 4.189463 4.008758 2.918406 1.088465 21 H 3.524356 4.561474 2.824247 3.929903 2.250515 22 H 3.623203 2.144474 2.123670 3.299575 5.027176 23 H 3.848473 2.211370 2.104412 3.144696 4.050980 24 H 2.215521 3.892094 2.121586 3.291434 3.257636 25 H 2.156225 3.344293 2.121701 3.198029 4.450659 6 7 8 9 10 6 C 0.000000 7 C 3.643517 0.000000 8 C 3.067609 2.515217 0.000000 9 C 2.336229 4.009705 4.307113 0.000000 10 O 2.341603 3.803207 4.591239 1.405695 0.000000 11 C 1.494645 3.511991 3.931922 2.300696 1.407691 12 O 2.518621 3.847116 4.590021 3.420287 2.233473 13 O 3.545307 4.705556 5.209572 1.218637 2.229357 14 H 4.472483 3.474710 2.150936 4.805277 5.545500 15 H 3.253345 3.931994 2.212805 3.729800 4.648683 16 H 4.499650 2.190821 3.944796 3.601295 3.764924 17 H 4.980865 2.144540 3.191559 4.720521 5.045254 18 H 2.652990 2.182807 2.210260 4.235214 3.805091 19 H 3.637214 3.392970 3.475994 2.550599 3.567042 20 H 2.249678 4.596327 3.543870 2.270275 3.363892 21 H 1.088763 3.976396 2.860908 3.406764 3.373573 22 H 4.693988 1.127376 3.051439 5.121030 4.877950 23 H 3.644192 1.124625 3.404056 3.823136 3.260339 24 H 2.786986 3.436693 1.121548 4.487179 4.772898 25 H 4.177277 2.967440 1.127414 5.378459 5.653617 11 12 13 14 15 11 C 0.000000 12 O 1.218376 0.000000 13 O 3.419749 4.438589 0.000000 14 H 5.372841 6.245319 5.291424 0.000000 15 H 4.447698 5.492340 4.349540 1.809274 0.000000 16 H 4.260136 4.855167 3.700906 3.808050 4.271980 17 H 5.155508 5.761977 5.007459 2.613638 3.782967 18 H 2.757604 2.864729 5.312249 4.210640 4.022013 19 H 4.093841 5.147731 2.606262 2.837511 2.493538 20 H 3.397532 4.592812 2.962373 3.821181 2.154191 21 H 2.274135 2.959953 4.602864 4.556342 3.366984 22 H 4.548247 4.717238 5.752645 3.836983 4.684985 23 H 3.051578 3.155791 4.504439 4.496889 4.698014 24 H 3.917108 4.577910 5.502976 2.876902 2.324655 25 H 4.987578 5.535179 6.212793 2.144440 2.869129 16 17 18 19 20 16 H 0.000000 17 H 1.815351 0.000000 18 H 4.155930 4.086717 0.000000 19 H 2.432432 2.868758 4.489692 0.000000 20 H 4.657863 4.987281 4.363791 2.673958 0.000000 21 H 5.213763 5.386770 2.459814 4.371427 2.789337 22 H 2.723558 2.181270 2.785105 4.252746 5.630833 23 H 2.344137 2.993633 2.374459 3.829084 4.905247 24 H 4.889330 4.290095 2.413252 4.089985 3.354040 25 H 4.455593 3.269491 2.870421 4.220055 4.550193 21 22 23 24 25 21 H 0.000000 22 H 4.895858 0.000000 23 H 4.120477 1.807365 0.000000 24 H 2.237763 4.037040 4.153589 0.000000 25 H 3.864729 3.100512 3.989060 1.807002 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040500 -0.876671 0.942416 2 6 0 1.654674 -0.681804 -1.467182 3 6 0 1.472036 1.366557 -0.052811 4 6 0 1.317950 -1.323747 -0.225882 5 6 0 -0.885996 -0.706936 1.288885 6 6 0 -0.907296 0.684623 1.315489 7 6 0 1.515283 0.859310 -1.400356 8 6 0 2.146827 0.686733 1.028159 9 6 0 -1.626461 -1.154287 0.066820 10 8 0 -2.098014 0.000574 -0.581185 11 6 0 -1.646556 1.146064 0.101187 12 8 0 -1.939189 2.220454 -0.393274 13 8 0 -1.916462 -2.217675 -0.452969 14 1 0 3.110244 -1.230039 0.872159 15 1 0 1.620584 -1.278780 1.897833 16 1 0 1.058421 -1.070269 -2.331861 17 1 0 2.745465 -0.873069 -1.691161 18 1 0 0.874443 2.262817 0.143710 19 1 0 0.678966 -2.208190 -0.215762 20 1 0 -0.525074 -1.412271 2.035206 21 1 0 -0.446863 1.375925 2.019412 22 1 0 2.407853 1.265518 -1.956494 23 1 0 0.601722 1.198920 -1.961475 24 1 0 1.765237 1.038015 2.022573 25 1 0 3.252558 0.905550 1.004936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1057091 0.7367040 0.6130406 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5724011016 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.015992 -0.009115 -0.003032 Ang= 2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = 0.276184572778E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0001 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 0.000606754 -0.000164559 0.002998802 2 6 0.005224682 -0.006485607 -0.006814433 3 6 -0.002730956 0.000728001 0.005934692 4 6 0.001235385 -0.004843378 0.010330034 5 6 0.001827479 0.034756916 -0.013000913 6 6 0.004896763 -0.039701809 0.001295354 7 6 0.002094903 0.006447201 -0.004859523 8 6 0.003181980 0.003551243 0.000164767 9 6 -0.002512781 0.012889299 0.006346800 10 8 0.002633405 -0.000723687 -0.013060398 11 6 -0.004630972 -0.007757856 0.009532143 12 8 0.000503978 0.000986445 0.001352209 13 8 0.000232063 -0.000658568 0.002738631 14 1 -0.000051849 0.000843995 0.000601592 15 1 -0.000387847 -0.000697856 -0.000122070 16 1 -0.000752250 -0.000150533 -0.000390056 17 1 0.000679334 0.000195920 -0.000787954 18 1 -0.005570486 -0.000740724 0.000057180 19 1 -0.006961309 0.003354495 -0.001435170 20 1 0.002561205 0.000856893 -0.000083305 21 1 -0.003485283 -0.001092852 -0.000256085 22 1 0.000109338 -0.000644998 0.000393406 23 1 0.000812326 -0.000144404 -0.000984128 24 1 0.000431697 -0.000002133 0.000699775 25 1 0.000052441 -0.000801441 -0.000651349 ------------------------------------------------------------------- Cartesian Forces: Max 0.039701809 RMS 0.007367176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039053987 RMS 0.003767112 Search for a saddle point. Step number 12 out of a maximum of 150 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 --- -0.03424 -0.01678 -0.00117 0.00169 0.00652 Eigenvalues --- 0.00971 0.01162 0.01194 0.01505 0.01619 Eigenvalues --- 0.02038 0.02209 0.02331 0.02821 0.02845 Eigenvalues --- 0.03098 0.03376 0.03455 0.03569 0.03658 Eigenvalues --- 0.03845 0.04034 0.04072 0.04202 0.04272 Eigenvalues --- 0.04464 0.05084 0.06150 0.06703 0.06967 Eigenvalues --- 0.07086 0.07830 0.08228 0.08290 0.08539 Eigenvalues --- 0.09172 0.09359 0.11073 0.11260 0.12521 Eigenvalues --- 0.14578 0.14979 0.18703 0.21549 0.22572 Eigenvalues --- 0.28447 0.29765 0.30607 0.33572 0.35158 Eigenvalues --- 0.36588 0.37561 0.37755 0.38042 0.38146 Eigenvalues --- 0.38341 0.38581 0.39418 0.40352 0.41282 Eigenvalues --- 0.41844 0.41935 0.42093 0.44879 0.49360 Eigenvalues --- 0.68296 0.95872 1.28908 1.31779 Eigenvectors required to have negative eigenvalues: R13 R9 D78 A20 D80 1 -0.62634 -0.51098 -0.12444 0.12356 0.12124 D9 D92 D86 D6 A14 1 -0.11939 0.11317 -0.11292 -0.11282 0.10298 RFO step: Lambda0=1.037647236D-07 Lambda=-2.38701914D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.06360936 RMS(Int)= 0.00268752 Iteration 2 RMS(Cart)= 0.00295587 RMS(Int)= 0.00097518 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00097515 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72990 0.00234 0.00000 0.00430 0.00442 2.73432 R2 2.96566 -0.00060 0.00000 0.02279 0.02304 2.98870 R3 2.13310 -0.00002 0.00000 -0.00497 -0.00497 2.12813 R4 2.11349 0.00034 0.00000 0.00076 0.00076 2.11425 R5 2.71641 0.00902 0.00000 0.04068 0.04048 2.75689 R6 2.92690 0.00574 0.00000 0.01482 0.01453 2.94143 R7 2.11623 0.00049 0.00000 -0.00435 -0.00435 2.11188 R8 2.13512 0.00026 0.00000 -0.00446 -0.00446 2.13065 R9 5.34445 -0.00119 0.00000 0.04437 0.04433 5.38878 R10 2.72216 0.00490 0.00000 0.00435 0.00435 2.72651 R11 2.72933 -0.00058 0.00000 -0.00851 -0.00843 2.72090 R12 2.06925 0.00181 0.00000 0.00671 0.00671 2.07595 R13 5.18638 0.00066 0.00000 -0.11484 -0.11480 5.07158 R14 2.06201 0.00189 0.00000 0.00247 0.00247 2.06448 R15 2.63045 -0.03905 0.00000 -0.10087 -0.10108 2.52937 R16 2.82945 -0.00536 0.00000 -0.00341 -0.00334 2.82611 R17 2.05690 -0.00089 0.00000 0.00250 0.00250 2.05940 R18 2.82447 -0.00402 0.00000 -0.01032 -0.01053 2.81394 R19 2.05746 -0.00139 0.00000 0.00279 0.00279 2.06025 R20 2.13043 -0.00006 0.00000 -0.00354 -0.00354 2.12689 R21 2.12523 0.00054 0.00000 -0.00089 -0.00089 2.12435 R22 2.11942 0.00004 0.00000 0.00027 0.00027 2.11969 R23 2.13050 -0.00039 0.00000 -0.00473 -0.00473 2.12578 R24 2.65638 -0.00019 0.00000 0.01516 0.01543 2.67181 R25 2.30289 -0.00027 0.00000 0.00038 0.00038 2.30327 R26 2.66015 -0.00245 0.00000 0.01651 0.01660 2.67675 R27 2.30240 -0.00003 0.00000 0.00106 0.00106 2.30345 A1 1.96750 -0.00052 0.00000 -0.01151 -0.01190 1.95559 A2 1.90370 0.00049 0.00000 0.01487 0.01489 1.91860 A3 1.97339 0.00008 0.00000 -0.00225 -0.00223 1.97116 A4 1.82457 0.00182 0.00000 -0.00535 -0.00503 1.81953 A5 1.91446 -0.00149 0.00000 -0.00447 -0.00454 1.90991 A6 1.87176 -0.00020 0.00000 0.00993 0.00983 1.88159 A7 1.96710 -0.00367 0.00000 -0.02120 -0.02229 1.94481 A8 1.96831 0.00116 0.00000 0.00622 0.00669 1.97500 A9 1.89836 0.00123 0.00000 0.00907 0.00895 1.90731 A10 1.90768 0.00057 0.00000 0.00006 -0.00032 1.90737 A11 1.83783 0.00143 0.00000 -0.00375 -0.00264 1.83520 A12 1.87784 -0.00056 0.00000 0.01051 0.01026 1.88809 A13 1.97463 -0.00291 0.00000 -0.04737 -0.04755 1.92707 A14 1.48817 0.00165 0.00000 0.02571 0.02552 1.51368 A15 1.21471 -0.00034 0.00000 -0.10855 -0.10869 1.10602 A16 2.11808 0.00223 0.00000 0.01861 0.01838 2.13646 A17 2.06292 -0.00066 0.00000 0.00101 -0.00576 2.05715 A18 2.10125 -0.00159 0.00000 -0.02524 -0.02652 2.07472 A19 2.02974 0.00145 0.00000 0.00207 0.00240 2.03214 A20 1.45629 0.00165 0.00000 0.07130 0.07064 1.52693 A21 2.13678 -0.00114 0.00000 0.00050 0.00123 2.13801 A22 2.17044 -0.00358 0.00000 -0.02845 -0.02882 2.14163 A23 2.10268 0.00001 0.00000 0.01290 0.00756 2.11025 A24 1.27321 -0.00069 0.00000 -0.12576 -0.12589 1.14732 A25 1.82091 0.00369 0.00000 0.02521 0.02375 1.84466 A26 1.45001 -0.00115 0.00000 0.06356 0.06462 1.51464 A27 1.53731 -0.00201 0.00000 -0.07308 -0.07260 1.46471 A28 1.88254 0.00216 0.00000 0.00088 -0.00028 1.88226 A29 2.26501 -0.00182 0.00000 0.00396 0.00355 2.26856 A30 2.12940 -0.00036 0.00000 -0.00491 -0.00337 2.12604 A31 1.79151 0.00374 0.00000 -0.00189 -0.00311 1.78841 A32 1.51938 -0.00132 0.00000 0.00229 0.00281 1.52219 A33 1.37344 -0.00108 0.00000 0.00736 0.00835 1.38179 A34 1.87620 0.00302 0.00000 0.01309 0.01335 1.88955 A35 2.26613 -0.00162 0.00000 0.00220 0.00155 2.26767 A36 2.13934 -0.00131 0.00000 -0.01458 -0.01426 2.12508 A37 1.97516 -0.00134 0.00000 -0.00651 -0.00606 1.96910 A38 1.84001 0.00061 0.00000 -0.00921 -0.00871 1.83130 A39 1.93056 -0.00041 0.00000 -0.00632 -0.00705 1.92350 A40 1.93731 0.00093 0.00000 0.01575 0.01582 1.95313 A41 1.91348 0.00061 0.00000 0.00487 0.00448 1.91796 A42 1.86315 -0.00035 0.00000 0.00152 0.00145 1.86459 A43 1.97835 0.00001 0.00000 -0.00584 -0.00629 1.97206 A44 1.91497 -0.00217 0.00000 -0.00989 -0.00989 1.90507 A45 1.83245 0.00181 0.00000 -0.00584 -0.00557 1.82687 A46 1.93608 0.00018 0.00000 -0.00081 -0.00082 1.93526 A47 1.92992 0.00023 0.00000 0.01681 0.01693 1.94685 A48 1.86624 0.00000 0.00000 0.00611 0.00596 1.87220 A49 1.87202 0.00618 0.00000 0.02790 0.02762 1.89964 A50 2.38406 -0.00627 0.00000 -0.04200 -0.04189 2.34216 A51 2.02689 0.00010 0.00000 0.01432 0.01445 2.04134 A52 1.91504 -0.01686 0.00000 -0.06091 -0.06124 1.85381 A53 1.87677 0.00564 0.00000 0.02324 0.02258 1.89935 A54 2.37569 -0.00476 0.00000 -0.02178 -0.02146 2.35423 A55 2.03065 -0.00088 0.00000 -0.00139 -0.00106 2.02959 D1 0.78534 0.00183 0.00000 0.01288 0.01354 0.79888 D2 -1.40028 0.00472 0.00000 0.00740 0.00696 -1.39331 D3 -2.53461 0.00385 0.00000 0.11202 0.11229 -2.42232 D4 -1.23312 -0.00042 0.00000 0.01682 0.01744 -1.21568 D5 2.86445 0.00247 0.00000 0.01133 0.01086 2.87531 D6 1.73012 0.00160 0.00000 0.11596 0.11619 1.84631 D7 2.96929 -0.00055 0.00000 -0.00439 -0.00387 2.96541 D8 0.78367 0.00234 0.00000 -0.00987 -0.01045 0.77322 D9 -0.35066 0.00148 0.00000 0.09475 0.09487 -0.25579 D10 0.02859 0.00045 0.00000 0.00870 0.00875 0.03734 D11 2.20354 -0.00098 0.00000 -0.00428 -0.00433 2.19920 D12 -2.07961 -0.00104 0.00000 -0.00477 -0.00477 -2.08438 D13 2.09399 0.00189 0.00000 0.01730 0.01738 2.11137 D14 -2.01425 0.00046 0.00000 0.00432 0.00430 -2.00995 D15 -0.01421 0.00040 0.00000 0.00383 0.00386 -0.01035 D16 -2.18707 0.00193 0.00000 0.02400 0.02410 -2.16297 D17 -0.01213 0.00050 0.00000 0.01102 0.01102 -0.00111 D18 1.98792 0.00044 0.00000 0.01053 0.01058 1.99849 D19 -0.96811 -0.00090 0.00000 -0.03724 -0.03765 -1.00575 D20 0.78715 0.00024 0.00000 0.04381 0.04196 0.82912 D21 2.34812 -0.00275 0.00000 -0.13299 -0.13403 2.21409 D22 -3.13850 0.00033 0.00000 -0.02541 -0.02492 3.11976 D23 -1.38325 0.00148 0.00000 0.05564 0.05469 -1.32855 D24 0.17772 -0.00152 0.00000 -0.12116 -0.12130 0.05642 D25 1.06308 -0.00051 0.00000 -0.04854 -0.04831 1.01477 D26 2.81834 0.00063 0.00000 0.03251 0.03130 2.84964 D27 -1.90388 -0.00236 0.00000 -0.14429 -0.14469 -2.04857 D28 0.30301 -0.00053 0.00000 0.03541 0.03490 0.33792 D29 2.42352 0.00023 0.00000 0.04487 0.04506 2.46858 D30 -1.85189 -0.00004 0.00000 0.03861 0.03876 -1.81313 D31 2.50636 -0.00129 0.00000 0.02792 0.02715 2.53351 D32 -1.65632 -0.00052 0.00000 0.03738 0.03731 -1.61901 D33 0.35145 -0.00080 0.00000 0.03111 0.03101 0.38246 D34 -1.76395 -0.00094 0.00000 0.03817 0.03752 -1.72643 D35 0.35656 -0.00017 0.00000 0.04764 0.04769 0.40424 D36 2.36433 -0.00045 0.00000 0.04137 0.04138 2.40571 D37 1.03718 0.00259 0.00000 -0.04751 -0.04782 0.98935 D38 -0.83518 -0.00028 0.00000 -0.06140 -0.06206 -0.89725 D39 -3.00047 0.00051 0.00000 -0.04417 -0.04494 -3.04541 D40 -1.09509 -0.00011 0.00000 -0.07154 -0.07057 -1.16566 D41 -2.96745 -0.00298 0.00000 -0.08543 -0.08481 -3.05226 D42 1.15045 -0.00220 0.00000 -0.06820 -0.06768 1.08276 D43 3.00782 0.00240 0.00000 -0.06912 -0.06726 2.94056 D44 1.13546 -0.00046 0.00000 -0.08300 -0.08150 1.05396 D45 -1.02982 0.00032 0.00000 -0.06577 -0.06438 -1.09420 D46 -1.21065 0.00010 0.00000 -0.02518 -0.02337 -1.23402 D47 3.00772 -0.00042 0.00000 -0.02000 -0.01911 2.98862 D48 0.95362 -0.00094 0.00000 -0.03441 -0.03352 0.92010 D49 0.51606 0.00141 0.00000 -0.01471 -0.01441 0.50165 D50 -1.54875 0.00088 0.00000 -0.00953 -0.01015 -1.55890 D51 2.68034 0.00037 0.00000 -0.02395 -0.02456 2.65577 D52 -2.57901 0.00206 0.00000 0.12442 0.12561 -2.45340 D53 1.63936 0.00153 0.00000 0.12960 0.12987 1.76924 D54 -0.41474 0.00102 0.00000 0.11519 0.11546 -0.29928 D55 1.30758 -0.00470 0.00000 -0.04961 -0.05013 1.25745 D56 -0.85589 -0.00198 0.00000 -0.03150 -0.03183 -0.88772 D57 -2.92341 -0.00224 0.00000 -0.04932 -0.04977 -2.97318 D58 -0.68705 -0.00270 0.00000 -0.01311 -0.01341 -0.70046 D59 -2.85053 0.00002 0.00000 0.00500 0.00489 -2.84563 D60 1.36515 -0.00024 0.00000 -0.01282 -0.01305 1.35209 D61 2.40701 -0.00334 0.00000 -0.15454 -0.15422 2.25280 D62 0.24354 -0.00062 0.00000 -0.13643 -0.13592 0.10762 D63 -1.82398 -0.00088 0.00000 -0.15425 -0.15386 -1.97784 D64 1.26594 -0.00028 0.00000 -0.07496 -0.07586 1.19008 D65 3.12876 0.00149 0.00000 -0.06068 -0.06001 3.06874 D66 -1.01526 0.00159 0.00000 -0.06102 -0.06156 -1.07682 D67 -0.78458 -0.00244 0.00000 -0.12176 -0.12129 -0.90587 D68 1.07824 -0.00066 0.00000 -0.10748 -0.10544 0.97280 D69 -3.06578 -0.00056 0.00000 -0.10782 -0.10699 3.11041 D70 -2.80311 -0.00207 0.00000 -0.06088 -0.06352 -2.86663 D71 -0.94029 -0.00029 0.00000 -0.04660 -0.04767 -0.98796 D72 1.19887 -0.00019 0.00000 -0.04694 -0.04922 1.14966 D73 -0.07642 -0.00001 0.00000 0.06673 0.06761 -0.00881 D74 1.50988 0.00045 0.00000 0.07158 0.07267 1.58255 D75 -1.57264 -0.00140 0.00000 0.05825 0.05894 -1.51370 D76 -1.59887 -0.00044 0.00000 -0.00981 -0.00994 -1.60881 D77 -0.01256 0.00003 0.00000 -0.00495 -0.00488 -0.01744 D78 -3.09508 -0.00182 0.00000 -0.01828 -0.01861 -3.11370 D79 1.66287 -0.00020 0.00000 -0.00879 -0.00875 1.65412 D80 -3.03401 0.00026 0.00000 -0.00394 -0.00368 -3.03769 D81 0.16665 -0.00159 0.00000 -0.01727 -0.01742 0.14923 D82 -1.82167 -0.00253 0.00000 -0.00566 -0.00395 -1.82561 D83 1.34474 -0.00286 0.00000 -0.01877 -0.01762 1.32713 D84 -0.02614 0.00090 0.00000 0.04006 0.04106 0.01492 D85 3.14027 0.00056 0.00000 0.02695 0.02739 -3.11553 D86 3.00661 0.00055 0.00000 0.03984 0.04053 3.04714 D87 -0.11017 0.00021 0.00000 0.02673 0.02686 -0.08330 D88 1.83315 0.00274 0.00000 -0.03258 -0.03455 1.79859 D89 -1.32289 0.00264 0.00000 -0.02545 -0.02673 -1.34962 D90 0.04706 -0.00082 0.00000 -0.03153 -0.03244 0.01462 D91 -3.10898 -0.00091 0.00000 -0.02440 -0.02461 -3.13359 D92 3.13483 0.00084 0.00000 -0.01878 -0.01950 3.11533 D93 -0.02120 0.00074 0.00000 -0.01165 -0.01168 -0.03288 D94 0.05674 -0.00215 0.00000 -0.06337 -0.06220 -0.00547 D95 -3.10385 -0.00202 0.00000 -0.05432 -0.05217 3.12716 D96 -0.06453 0.00226 0.00000 0.06088 0.05964 -0.00489 D97 3.08823 0.00238 0.00000 0.05561 0.05369 -3.14126 Item Value Threshold Converged? Maximum Force 0.039054 0.000450 NO RMS Force 0.003767 0.000300 NO Maximum Displacement 0.203597 0.001800 NO RMS Displacement 0.063377 0.001200 NO Predicted change in Energy=-1.266583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248751 -0.535075 2.306226 2 6 0 3.154854 -0.953397 0.046733 3 6 0 2.584118 1.387455 0.711011 4 6 0 2.133584 -1.240549 1.048180 5 6 0 -0.370480 -0.289835 0.879657 6 6 0 -0.244987 1.030099 0.696444 7 6 0 3.200662 0.563316 -0.300105 8 6 0 2.542436 1.005028 2.098507 9 6 0 -0.434966 -0.935483 -0.467763 10 8 0 -0.321578 0.065634 -1.459682 11 6 0 -0.198057 1.295576 -0.768021 12 8 0 -0.087786 2.294279 -1.458120 13 8 0 -0.568189 -2.083723 -0.854239 14 1 0 3.142384 -0.913085 2.877855 15 1 0 1.348303 -0.657537 2.958868 16 1 0 3.026408 -1.543341 -0.893696 17 1 0 4.171495 -1.188865 0.473627 18 1 0 1.981378 2.243539 0.378398 19 1 0 1.373884 -2.005514 0.871590 20 1 0 -0.524221 -0.857943 1.796857 21 1 0 -0.143536 1.831639 1.428471 22 1 0 4.294056 0.799262 -0.424896 23 1 0 2.711904 0.749030 -1.295270 24 1 0 1.775196 1.604380 2.655562 25 1 0 3.532348 1.177080 2.604377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470086 0.000000 3 C 2.520576 2.499319 0.000000 4 C 1.446941 1.458885 2.687577 0.000000 5 C 2.992593 3.682670 3.401675 2.683764 0.000000 6 C 3.355577 3.989399 2.851622 3.307138 1.338485 7 C 2.984218 1.556539 1.442806 2.492079 3.856522 8 C 1.581554 2.901769 1.439838 2.512561 3.412821 9 C 3.880422 3.626546 3.987532 2.998099 1.495513 10 O 4.598859 3.923428 3.860335 3.744770 2.366698 11 C 4.334645 4.118703 3.152217 3.894491 2.293055 12 O 5.256896 4.829772 3.559007 4.869398 3.496107 13 O 4.507993 3.993800 4.943291 3.410237 2.502702 14 H 1.126158 2.831437 3.209261 2.114858 4.089186 15 H 1.118814 3.439722 3.280562 2.146461 2.722597 16 H 3.443959 1.117559 3.370500 2.158634 4.031737 17 H 2.735472 1.127494 3.035382 2.117986 4.647865 18 H 3.392448 3.421615 1.098547 3.551147 3.492919 19 H 2.232882 2.226925 3.605924 1.092474 2.446717 20 H 2.837794 4.075247 3.985303 2.787621 1.089789 21 H 3.477761 4.532660 2.855196 3.842946 2.203033 22 H 3.663708 2.142902 2.135450 3.316387 4.964463 23 H 3.851521 2.212563 2.109285 3.128040 3.912881 24 H 2.218909 3.905339 2.117236 3.287208 3.368355 25 H 2.160553 3.350072 2.127964 3.197377 4.512046 6 7 8 9 10 6 C 0.000000 7 C 3.617111 0.000000 8 C 3.120279 2.526205 0.000000 9 C 2.292375 3.936025 4.383634 0.000000 10 O 2.363247 3.741454 4.663234 1.413859 0.000000 11 C 1.489073 3.508053 3.976394 2.263604 1.416477 12 O 2.503000 3.892444 4.607585 3.395983 2.240874 13 O 3.493561 4.638762 5.285365 1.218839 2.246579 14 H 4.473120 3.504652 2.155568 4.898070 5.636590 15 H 3.241180 3.942413 2.220427 3.872867 4.778604 16 H 4.455689 2.195613 3.960011 3.540059 3.757412 17 H 4.947602 2.147398 3.179188 4.708492 5.049668 18 H 2.555443 2.184071 2.192595 4.081775 3.664070 19 H 3.444759 3.362867 3.454591 2.492142 3.549518 20 H 2.203085 4.504662 3.600839 2.267704 3.391034 21 H 1.090240 3.972440 2.889062 3.367135 3.389971 22 H 4.681197 1.125502 3.078648 5.037343 4.786760 23 H 3.576189 1.124156 3.407636 3.664034 3.113852 24 H 2.872122 3.442635 1.121691 4.592480 4.868206 25 H 4.234392 2.987095 1.124914 5.444313 5.710046 11 12 13 14 15 11 C 0.000000 12 O 1.218936 0.000000 13 O 3.400602 4.445488 0.000000 14 H 5.415638 6.286642 5.391407 0.000000 15 H 4.482809 5.503213 4.499637 1.813999 0.000000 16 H 4.297954 4.974345 3.635203 3.825607 4.294523 17 H 5.177559 5.831416 5.002859 2.629722 3.798571 18 H 2.638721 2.767095 5.171545 4.190405 3.933936 19 H 4.007059 5.104141 2.599279 2.888960 2.484839 20 H 3.364912 4.552127 2.921093 3.823034 2.212866 21 H 2.261618 2.923962 4.552049 4.520120 3.280807 22 H 4.532454 4.743751 5.668983 3.894438 4.716946 23 H 3.007420 3.201965 4.356375 4.512529 4.683538 24 H 3.963586 4.568265 5.604664 2.873368 2.321745 25 H 5.030212 5.554943 6.277680 2.143747 2.874289 16 17 18 19 20 16 H 0.000000 17 H 1.818364 0.000000 18 H 4.129257 4.072724 0.000000 19 H 2.461844 2.941414 4.320502 0.000000 20 H 4.507307 4.889805 4.231932 2.403298 0.000000 21 H 5.179912 5.353005 2.405738 4.163703 2.741255 22 H 2.704532 2.185180 2.842481 4.251476 5.558625 23 H 2.348433 3.002472 2.359744 3.751412 4.755641 24 H 4.906211 4.278470 2.374134 4.046596 3.476741 25 H 4.460177 3.247507 2.915103 4.217869 4.609681 21 22 23 24 25 21 H 0.000000 22 H 4.918638 0.000000 23 H 4.091986 1.806455 0.000000 24 H 2.288871 4.059814 4.149473 0.000000 25 H 3.914502 3.146338 4.007943 1.809084 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127715 -0.771753 0.984621 2 6 0 1.641718 -0.773939 -1.437182 3 6 0 1.457769 1.369238 -0.164567 4 6 0 1.357645 -1.315975 -0.112854 5 6 0 -0.849363 -0.675507 1.273331 6 6 0 -0.890566 0.662234 1.290500 7 6 0 1.436961 0.768579 -1.476231 8 6 0 2.205432 0.806944 0.929947 9 6 0 -1.628860 -1.142837 0.085667 10 8 0 -2.118078 -0.014671 -0.612117 11 6 0 -1.672665 1.120223 0.109015 12 8 0 -1.996987 2.206257 -0.339479 13 8 0 -1.915783 -2.238416 -0.364833 14 1 0 3.200329 -1.105109 0.903352 15 1 0 1.745145 -1.091078 1.986327 16 1 0 1.032934 -1.247654 -2.245832 17 1 0 2.731580 -0.932704 -1.678506 18 1 0 0.743673 2.178305 0.041067 19 1 0 0.653527 -2.141187 0.016539 20 1 0 -0.449546 -1.373218 2.008848 21 1 0 -0.426859 1.367794 1.980269 22 1 0 2.268952 1.155040 -2.128300 23 1 0 0.472442 1.019234 -1.996427 24 1 0 1.856577 1.226730 1.909880 25 1 0 3.303316 1.035247 0.840737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1185947 0.7285486 0.6074519 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5833426005 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 0.020490 -0.009439 -0.006453 Ang= 2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.218603833002E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0000 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 -0.000126617 -0.003120618 -0.005349405 2 6 -0.009276497 -0.007861637 0.010563229 3 6 -0.005910725 -0.000726749 0.001642625 4 6 0.014520859 0.000101343 0.000525420 5 6 -0.007726318 -0.021459035 0.000423823 6 6 0.008721286 0.022888384 -0.001416995 7 6 0.001772474 0.006478567 -0.001326790 8 6 0.003656717 0.002871791 -0.000081373 9 6 -0.001972878 -0.002886410 -0.005356001 10 8 -0.000051310 0.000832030 0.010837815 11 6 -0.001131915 0.001663526 -0.009002479 12 8 0.000309937 -0.000330050 0.000713551 13 8 0.000259335 0.000637850 -0.000643394 14 1 0.000179463 0.000890288 0.000182895 15 1 0.000130465 -0.000568566 -0.000442654 16 1 -0.001405932 -0.000390561 0.000082274 17 1 -0.000305315 -0.000254779 -0.000432984 18 1 -0.001635835 -0.000270856 -0.000311184 19 1 -0.001804905 0.002478057 -0.001084565 20 1 0.002042802 -0.001368679 0.000325955 21 1 -0.002533100 0.001045485 -0.000123626 22 1 0.000375109 -0.000069449 0.000971426 23 1 0.000572118 0.000399710 -0.000729625 24 1 0.000789956 0.000082578 0.000787788 25 1 0.000550826 -0.001062217 -0.000755726 ------------------------------------------------------------------- Cartesian Forces: Max 0.022888384 RMS 0.005189764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021648478 RMS 0.002379356 Search for a saddle point. Step number 13 out of a maximum of 150 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 --- -0.03401 -0.00863 0.00007 0.00255 0.00695 Eigenvalues --- 0.00959 0.01158 0.01193 0.01526 0.01626 Eigenvalues --- 0.01945 0.02197 0.02274 0.02783 0.02829 Eigenvalues --- 0.03078 0.03351 0.03428 0.03556 0.03658 Eigenvalues --- 0.03844 0.04031 0.04065 0.04185 0.04251 Eigenvalues --- 0.04419 0.05110 0.06088 0.06699 0.06953 Eigenvalues --- 0.07078 0.07819 0.08178 0.08265 0.08546 Eigenvalues --- 0.09161 0.09348 0.11026 0.11242 0.12513 Eigenvalues --- 0.14550 0.14853 0.18613 0.21536 0.22457 Eigenvalues --- 0.28474 0.29813 0.30549 0.33374 0.35907 Eigenvalues --- 0.36512 0.37564 0.37755 0.38042 0.38111 Eigenvalues --- 0.38338 0.38577 0.39420 0.40809 0.41330 Eigenvalues --- 0.41853 0.42085 0.43247 0.45102 0.49067 Eigenvalues --- 0.68922 0.95769 1.28895 1.31773 Eigenvectors required to have negative eigenvalues: R13 R9 A20 D78 D80 1 0.62981 0.50792 -0.12879 0.12540 -0.12179 D9 D92 D86 D6 A13 1 0.11376 -0.11280 0.11221 0.10641 0.10259 RFO step: Lambda0=1.668965905D-05 Lambda=-1.01467033D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.07792508 RMS(Int)= 0.00270732 Iteration 2 RMS(Cart)= 0.00335421 RMS(Int)= 0.00097426 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00097425 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73432 -0.00378 0.00000 -0.02738 -0.02808 2.70624 R2 2.98870 0.00380 0.00000 0.01945 0.01838 3.00708 R3 2.12813 -0.00006 0.00000 0.00141 0.00141 2.12954 R4 2.11425 -0.00030 0.00000 -0.00205 -0.00205 2.11220 R5 2.75689 -0.01252 0.00000 -0.06384 -0.06299 2.69391 R6 2.94143 0.00633 0.00000 0.01648 0.01777 2.95920 R7 2.11188 0.00030 0.00000 0.00213 0.00213 2.11401 R8 2.13065 -0.00039 0.00000 0.00112 0.00112 2.13178 R9 5.38878 -0.00162 0.00000 -0.11613 -0.11585 5.27293 R10 2.72651 -0.00090 0.00000 0.00598 0.00606 2.73256 R11 2.72090 -0.00020 0.00000 -0.00460 -0.00468 2.71622 R12 2.07595 0.00078 0.00000 0.00523 0.00523 2.08118 R13 5.07158 0.00296 0.00000 0.13290 0.13250 5.20408 R14 2.06448 -0.00030 0.00000 0.00039 0.00039 2.06487 R15 2.52937 0.02165 0.00000 0.06646 0.06648 2.59586 R16 2.82611 0.00093 0.00000 -0.01354 -0.01366 2.81245 R17 2.05940 0.00070 0.00000 -0.00371 -0.00371 2.05569 R18 2.81394 0.00218 0.00000 0.00998 0.01019 2.82413 R19 2.06025 0.00045 0.00000 -0.00051 -0.00051 2.05974 R20 2.12689 0.00024 0.00000 -0.00166 -0.00166 2.12523 R21 2.12435 0.00046 0.00000 -0.00151 -0.00151 2.12284 R22 2.11969 -0.00010 0.00000 -0.00135 -0.00135 2.11834 R23 2.12578 -0.00002 0.00000 -0.00305 -0.00305 2.12273 R24 2.67181 -0.00157 0.00000 -0.00448 -0.00470 2.66710 R25 2.30327 -0.00043 0.00000 -0.00040 -0.00040 2.30287 R26 2.67675 -0.00136 0.00000 -0.01425 -0.01427 2.66249 R27 2.30345 -0.00065 0.00000 -0.00084 -0.00084 2.30262 A1 1.95559 0.00194 0.00000 0.00391 0.00220 1.95780 A2 1.91860 -0.00068 0.00000 -0.00153 -0.00105 1.91755 A3 1.97116 -0.00029 0.00000 0.00614 0.00651 1.97768 A4 1.81953 -0.00080 0.00000 -0.01878 -0.01810 1.80143 A5 1.90991 -0.00060 0.00000 -0.00067 -0.00029 1.90962 A6 1.88159 0.00034 0.00000 0.00924 0.00895 1.89054 A7 1.94481 0.00283 0.00000 -0.00382 -0.00483 1.93997 A8 1.97500 -0.00159 0.00000 0.01218 0.01249 1.98749 A9 1.90731 -0.00062 0.00000 0.00514 0.00530 1.91261 A10 1.90737 -0.00050 0.00000 -0.01042 -0.01036 1.89701 A11 1.83520 -0.00074 0.00000 -0.00680 -0.00617 1.82903 A12 1.88809 0.00062 0.00000 0.00260 0.00231 1.89041 A13 1.92707 -0.00008 0.00000 -0.01604 -0.01760 1.90947 A14 1.51368 0.00295 0.00000 0.06231 0.06310 1.57678 A15 1.10602 -0.00151 0.00000 -0.08591 -0.08597 1.02004 A16 2.13646 -0.00285 0.00000 -0.00274 -0.00340 2.13306 A17 2.05715 0.00061 0.00000 -0.01754 -0.01876 2.03839 A18 2.07472 0.00231 0.00000 0.01330 0.01432 2.08905 A19 2.03214 -0.00131 0.00000 0.02674 0.02607 2.05821 A20 1.52693 0.00173 0.00000 0.01797 0.01874 1.54567 A21 2.13801 0.00147 0.00000 -0.00506 -0.00781 2.13021 A22 2.14163 -0.00008 0.00000 -0.05884 -0.05966 2.08197 A23 2.11025 -0.00012 0.00000 -0.01110 -0.01767 2.09257 A24 1.14732 -0.00136 0.00000 -0.09246 -0.09354 1.05378 A25 1.84466 -0.00150 0.00000 -0.02442 -0.02729 1.81737 A26 1.51464 0.00233 0.00000 0.08686 0.08709 1.60173 A27 1.46471 -0.00056 0.00000 -0.07108 -0.06980 1.39490 A28 1.88226 -0.00143 0.00000 -0.00252 -0.00206 1.88020 A29 2.26856 0.00040 0.00000 0.00055 -0.00182 2.26674 A30 2.12604 0.00105 0.00000 0.00521 0.00676 2.13280 A31 1.78841 -0.00165 0.00000 0.00892 0.00635 1.79475 A32 1.52219 0.00220 0.00000 0.00730 0.00902 1.53121 A33 1.38179 0.00061 0.00000 0.03425 0.03468 1.41647 A34 1.88955 -0.00177 0.00000 -0.01087 -0.01180 1.87775 A35 2.26767 0.00046 0.00000 -0.00409 -0.00418 2.26349 A36 2.12508 0.00135 0.00000 0.01727 0.01678 2.14186 A37 1.96910 -0.00092 0.00000 -0.01176 -0.01297 1.95614 A38 1.83130 0.00035 0.00000 -0.01161 -0.01085 1.82045 A39 1.92350 0.00033 0.00000 0.00644 0.00651 1.93001 A40 1.95313 0.00003 0.00000 0.00950 0.00971 1.96284 A41 1.91796 0.00035 0.00000 0.00271 0.00305 1.92101 A42 1.86459 -0.00010 0.00000 0.00522 0.00501 1.86960 A43 1.97206 -0.00059 0.00000 -0.01699 -0.01810 1.95396 A44 1.90507 0.00058 0.00000 -0.00368 -0.00351 1.90156 A45 1.82687 -0.00060 0.00000 -0.00874 -0.00811 1.81877 A46 1.93526 0.00007 0.00000 0.00384 0.00413 1.93939 A47 1.94685 0.00054 0.00000 0.01573 0.01573 1.96257 A48 1.87220 0.00001 0.00000 0.01033 0.01003 1.88223 A49 1.89964 -0.00328 0.00000 -0.00549 -0.00579 1.89385 A50 2.34216 0.00258 0.00000 0.00414 0.00418 2.34634 A51 2.04134 0.00070 0.00000 0.00156 0.00159 2.04293 A52 1.85381 0.01019 0.00000 0.02737 0.02722 1.88103 A53 1.89935 -0.00371 0.00000 -0.00816 -0.00794 1.89141 A54 2.35423 0.00138 0.00000 -0.01014 -0.01036 2.34387 A55 2.02959 0.00234 0.00000 0.01842 0.01819 2.04778 D1 0.79888 0.00021 0.00000 -0.06573 -0.06582 0.73306 D2 -1.39331 -0.00030 0.00000 -0.01615 -0.01548 -1.40880 D3 -2.42232 0.00072 0.00000 0.08457 0.08511 -2.33721 D4 -1.21568 0.00047 0.00000 -0.04397 -0.04423 -1.25990 D5 2.87531 -0.00005 0.00000 0.00561 0.00611 2.88142 D6 1.84631 0.00097 0.00000 0.10633 0.10670 1.95301 D7 2.96541 0.00070 0.00000 -0.05879 -0.05935 2.90606 D8 0.77322 0.00018 0.00000 -0.00921 -0.00902 0.76420 D9 -0.25579 0.00121 0.00000 0.09151 0.09158 -0.16421 D10 0.03734 0.00094 0.00000 0.10650 0.10617 0.14351 D11 2.19920 0.00105 0.00000 0.09679 0.09644 2.29564 D12 -2.08438 0.00102 0.00000 0.10263 0.10234 -1.98204 D13 2.11137 0.00065 0.00000 0.09537 0.09524 2.20661 D14 -2.00995 0.00075 0.00000 0.08566 0.08551 -1.92444 D15 -0.01035 0.00072 0.00000 0.09149 0.09142 0.08107 D16 -2.16297 0.00037 0.00000 0.09615 0.09625 -2.06672 D17 -0.00111 0.00047 0.00000 0.08643 0.08652 0.08541 D18 1.99849 0.00044 0.00000 0.09227 0.09243 2.09092 D19 -1.00575 -0.00013 0.00000 -0.01900 -0.01896 -1.02471 D20 0.82912 0.00115 0.00000 -0.01346 -0.01513 0.81399 D21 2.21409 -0.00070 0.00000 -0.16700 -0.16693 2.04716 D22 3.11976 -0.00046 0.00000 -0.01145 -0.01088 3.10888 D23 -1.32855 0.00082 0.00000 -0.00590 -0.00705 -1.33561 D24 0.05642 -0.00104 0.00000 -0.15944 -0.15886 -0.10244 D25 1.01477 0.00023 0.00000 -0.02640 -0.02608 0.98869 D26 2.84964 0.00151 0.00000 -0.02085 -0.02225 2.82739 D27 -2.04857 -0.00034 0.00000 -0.17440 -0.17406 -2.22263 D28 0.33792 0.00003 0.00000 0.05831 0.05816 0.39608 D29 2.46858 -0.00023 0.00000 0.05549 0.05563 2.52421 D30 -1.81313 -0.00001 0.00000 0.05841 0.05868 -1.75445 D31 2.53351 -0.00036 0.00000 0.06363 0.06323 2.59674 D32 -1.61901 -0.00063 0.00000 0.06080 0.06070 -1.55831 D33 0.38246 -0.00040 0.00000 0.06373 0.06375 0.44621 D34 -1.72643 -0.00025 0.00000 0.05819 0.05796 -1.66847 D35 0.40424 -0.00052 0.00000 0.05536 0.05542 0.45966 D36 2.40571 -0.00030 0.00000 0.05829 0.05847 2.46418 D37 0.98935 -0.00070 0.00000 -0.06783 -0.06979 0.91956 D38 -0.89725 0.00068 0.00000 -0.05847 -0.05985 -0.95710 D39 -3.04541 -0.00003 0.00000 -0.06817 -0.06919 -3.11460 D40 -1.16566 0.00120 0.00000 -0.08746 -0.08883 -1.25449 D41 -3.05226 0.00257 0.00000 -0.07810 -0.07889 -3.13116 D42 1.08276 0.00186 0.00000 -0.08781 -0.08823 0.99453 D43 2.94056 -0.00028 0.00000 -0.09870 -0.09852 2.84204 D44 1.05396 0.00110 0.00000 -0.08934 -0.08858 0.96538 D45 -1.09420 0.00039 0.00000 -0.09905 -0.09792 -1.19211 D46 -1.23402 -0.00108 0.00000 -0.09418 -0.09322 -1.32724 D47 2.98862 -0.00092 0.00000 -0.07789 -0.07721 2.91141 D48 0.92010 -0.00104 0.00000 -0.09217 -0.09175 0.82835 D49 0.50165 0.00126 0.00000 -0.02712 -0.02657 0.47508 D50 -1.55890 0.00142 0.00000 -0.01082 -0.01056 -1.56946 D51 2.65577 0.00130 0.00000 -0.02511 -0.02510 2.63067 D52 -2.45340 0.00057 0.00000 0.01494 0.01509 -2.43831 D53 1.76924 0.00073 0.00000 0.03123 0.03110 1.80034 D54 -0.29928 0.00061 0.00000 0.01695 0.01656 -0.28272 D55 1.25745 0.00114 0.00000 -0.03119 -0.03176 1.22570 D56 -0.88772 0.00076 0.00000 -0.01688 -0.01722 -0.90495 D57 -2.97318 0.00035 0.00000 -0.04289 -0.04356 -3.01674 D58 -0.70046 -0.00015 0.00000 -0.05266 -0.05232 -0.75278 D59 -2.84563 -0.00053 0.00000 -0.03835 -0.03779 -2.88342 D60 1.35209 -0.00094 0.00000 -0.06436 -0.06412 1.28798 D61 2.25280 0.00036 0.00000 -0.09829 -0.09860 2.15420 D62 0.10762 -0.00002 0.00000 -0.08399 -0.08406 0.02355 D63 -1.97784 -0.00043 0.00000 -0.11000 -0.11040 -2.08823 D64 1.19008 -0.00128 0.00000 -0.10302 -0.10190 1.08818 D65 3.06874 -0.00217 0.00000 -0.08232 -0.08200 2.98674 D66 -1.07682 -0.00140 0.00000 -0.08155 -0.08314 -1.15996 D67 -0.90587 -0.00088 0.00000 -0.12991 -0.12718 -1.03304 D68 0.97280 -0.00177 0.00000 -0.10922 -0.10728 0.86551 D69 3.11041 -0.00100 0.00000 -0.10845 -0.10842 3.00199 D70 -2.86663 -0.00006 0.00000 -0.08257 -0.08250 -2.94912 D71 -0.98796 -0.00095 0.00000 -0.06188 -0.06260 -1.05056 D72 1.14966 -0.00018 0.00000 -0.06111 -0.06374 1.08591 D73 -0.00881 0.00014 0.00000 0.09581 0.09425 0.08544 D74 1.58255 0.00155 0.00000 0.10418 0.10331 1.68586 D75 -1.51370 0.00063 0.00000 0.04411 0.04418 -1.46952 D76 -1.60881 -0.00148 0.00000 0.00994 0.00926 -1.59955 D77 -0.01744 -0.00007 0.00000 0.01831 0.01832 0.00088 D78 -3.11370 -0.00100 0.00000 -0.04176 -0.04081 3.12868 D79 1.65412 -0.00177 0.00000 -0.02140 -0.02275 1.63137 D80 -3.03769 -0.00036 0.00000 -0.01303 -0.01369 -3.05139 D81 0.14923 -0.00128 0.00000 -0.07310 -0.07282 0.07641 D82 -1.82561 0.00081 0.00000 0.00178 0.00340 -1.82222 D83 1.32713 0.00051 0.00000 -0.02163 -0.02025 1.30688 D84 0.01492 -0.00007 0.00000 0.00370 0.00318 0.01810 D85 -3.11553 -0.00037 0.00000 -0.01971 -0.02046 -3.13599 D86 3.04714 0.00016 0.00000 0.03161 0.03155 3.07869 D87 -0.08330 -0.00014 0.00000 0.00821 0.00791 -0.07539 D88 1.79859 -0.00095 0.00000 -0.02331 -0.02495 1.77365 D89 -1.34962 -0.00086 0.00000 0.00164 0.00001 -1.34961 D90 0.01462 0.00011 0.00000 -0.03485 -0.03421 -0.01959 D91 -3.13359 0.00020 0.00000 -0.00990 -0.00926 3.14034 D92 3.11533 0.00093 0.00000 0.01874 0.01929 3.13461 D93 -0.03288 0.00102 0.00000 0.04369 0.04424 0.01136 D94 -0.00547 0.00010 0.00000 -0.02507 -0.02477 -0.03024 D95 3.12716 0.00036 0.00000 -0.00621 -0.00578 3.12138 D96 -0.00489 -0.00019 0.00000 0.03575 0.03560 0.03071 D97 -3.14126 -0.00026 0.00000 0.01614 0.01560 -3.12566 Item Value Threshold Converged? Maximum Force 0.021648 0.000450 NO RMS Force 0.002379 0.000300 NO Maximum Displacement 0.343437 0.001800 NO RMS Displacement 0.078304 0.001200 NO Predicted change in Energy=-6.973283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.277164 -0.513980 2.351411 2 6 0 3.174531 -0.988998 0.123317 3 6 0 2.542012 1.359111 0.699212 4 6 0 2.203443 -1.259939 1.131178 5 6 0 -0.370809 -0.337886 0.804238 6 6 0 -0.228135 1.024227 0.698147 7 6 0 3.128580 0.513247 -0.316365 8 6 0 2.590515 1.025159 2.096400 9 6 0 -0.444387 -0.894542 -0.574061 10 8 0 -0.317688 0.168369 -1.493915 11 6 0 -0.209116 1.364292 -0.756991 12 8 0 -0.107868 2.402352 -1.386996 13 8 0 -0.572540 -2.014925 -1.035978 14 1 0 3.161198 -0.859657 2.958781 15 1 0 1.359405 -0.606646 2.982639 16 1 0 3.074291 -1.632065 -0.786562 17 1 0 4.209904 -1.133561 0.547209 18 1 0 1.865319 2.155545 0.351830 19 1 0 1.396573 -1.969687 0.933268 20 1 0 -0.501755 -0.958675 1.687886 21 1 0 -0.150925 1.779061 1.480641 22 1 0 4.202235 0.774481 -0.525643 23 1 0 2.566677 0.624887 -1.282665 24 1 0 1.866974 1.646463 2.685522 25 1 0 3.612366 1.175337 2.538067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.448532 0.000000 3 C 2.511648 2.499070 0.000000 4 C 1.432082 1.425554 2.675939 0.000000 5 C 3.071891 3.668383 3.372737 2.753878 0.000000 6 C 3.372815 3.995202 2.790316 3.364149 1.373667 7 C 2.982806 1.565942 1.446010 2.468896 3.771724 8 C 1.591279 2.879403 1.437363 2.510608 3.506710 9 C 4.013732 3.686708 3.952056 3.170545 1.488283 10 O 4.688857 4.018772 3.795465 3.909895 2.353853 11 C 4.401324 4.214497 3.112758 4.033883 2.315381 12 O 5.307453 4.955446 3.530224 5.009565 3.518458 13 O 4.674190 4.054261 4.908710 3.601757 2.497909 14 H 1.126902 2.838444 3.226759 2.101821 4.170057 15 H 1.117728 3.408313 3.236788 2.137077 2.794871 16 H 3.425259 1.118687 3.382008 2.138827 4.009271 17 H 2.715605 1.128087 3.003062 2.093532 4.656404 18 H 3.360699 3.413855 1.101315 3.519551 3.379665 19 H 2.214871 2.186071 3.528131 1.092680 2.408955 20 H 2.891437 3.995481 3.951471 2.778269 1.087824 21 H 3.451361 4.534659 2.835295 3.860142 2.233234 22 H 3.693706 2.141771 2.144389 3.298347 4.890672 23 H 3.819338 2.225061 2.113653 3.084014 3.729734 24 H 2.224275 3.901314 2.117469 3.313060 3.533347 25 H 2.161341 3.272165 2.135607 3.145627 4.600184 6 7 8 9 10 6 C 0.000000 7 C 3.543708 0.000000 8 C 3.146410 2.524481 0.000000 9 C 2.312348 3.848944 4.475181 0.000000 10 O 2.354920 3.658186 4.699159 1.411369 0.000000 11 C 1.494468 3.472556 4.011831 2.278408 1.408927 12 O 2.502303 3.897379 4.616490 3.412274 2.246360 13 O 3.515999 4.539580 5.390623 1.218626 2.245312 14 H 4.488548 3.551410 2.149863 5.048012 5.743343 15 H 3.224737 3.907373 2.227967 3.998332 4.842811 16 H 4.490686 2.196906 3.950487 3.601415 3.904795 17 H 4.937106 2.151046 3.111670 4.793412 5.134227 18 H 2.404655 2.177029 2.201637 3.936374 3.481545 19 H 3.414452 3.275117 3.427460 2.610960 3.660764 20 H 2.233014 4.400330 3.696568 2.263583 3.380528 21 H 1.089969 3.947995 2.909127 3.384682 3.386757 22 H 4.603066 1.124623 3.087975 4.937517 4.662041 23 H 3.448777 1.123358 3.402773 3.446344 2.927899 24 H 2.954034 3.447775 1.120979 4.735396 4.942186 25 H 4.261172 2.969881 1.123300 5.516066 5.719806 11 12 13 14 15 11 C 0.000000 12 O 1.218494 0.000000 13 O 3.410134 4.455498 0.000000 14 H 5.487434 6.341394 5.588698 0.000000 15 H 4.508845 5.504604 4.675996 1.819627 0.000000 16 H 4.445198 5.173314 3.675346 3.825148 4.266051 17 H 5.240987 5.906520 5.114201 2.643953 3.786067 18 H 2.481702 2.641571 5.026130 4.191293 3.847960 19 H 4.068247 5.173171 2.785208 2.906677 2.461541 20 H 3.385149 4.572368 2.922347 3.878428 2.294389 21 H 2.276493 2.934909 4.572249 4.485297 3.198232 22 H 4.456616 4.687098 5.553351 3.986900 4.721994 23 H 2.920288 3.213014 4.109032 4.532901 4.600760 24 H 4.029971 4.588766 5.762512 2.833782 2.328605 25 H 5.049440 5.545433 6.361211 2.126441 2.906706 16 17 18 19 20 16 H 0.000000 17 H 1.821281 0.000000 18 H 4.135642 4.043942 0.000000 19 H 2.426219 2.960233 4.192294 0.000000 20 H 4.400506 4.850924 4.133576 2.279308 0.000000 21 H 5.213253 5.326490 2.341195 4.092369 2.767893 22 H 2.670543 2.188993 2.852801 4.186958 5.480060 23 H 2.365929 3.023370 2.346570 3.607120 4.554900 24 H 4.925619 4.217847 2.388574 4.045765 3.659630 25 H 4.384539 3.106698 2.965234 4.168488 4.711985 21 22 23 24 25 21 H 0.000000 22 H 4.897383 0.000000 23 H 4.043926 1.808456 0.000000 24 H 2.353983 4.065141 4.156887 0.000000 25 H 3.955375 3.145623 3.999306 1.813863 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.228430 -0.615521 1.020856 2 6 0 1.713247 -0.865627 -1.359762 3 6 0 1.366259 1.357508 -0.272278 4 6 0 1.518796 -1.301815 -0.016582 5 6 0 -0.832262 -0.679015 1.275118 6 6 0 -0.870735 0.694006 1.257912 7 6 0 1.319638 0.640753 -1.527281 8 6 0 2.231421 0.961033 0.804901 9 6 0 -1.645626 -1.169546 0.129341 10 8 0 -2.143947 -0.053649 -0.576644 11 6 0 -1.714533 1.107574 0.095844 12 8 0 -2.065404 2.181022 -0.361678 13 8 0 -1.938250 -2.272221 -0.299058 14 1 0 3.322211 -0.883401 0.978545 15 1 0 1.848840 -0.849383 2.045813 16 1 0 1.153164 -1.468884 -2.117292 17 1 0 2.811209 -0.906644 -1.615453 18 1 0 0.559864 2.083887 -0.085212 19 1 0 0.795919 -2.092016 0.200169 20 1 0 -0.388682 -1.355209 2.002689 21 1 0 -0.410315 1.411813 1.936733 22 1 0 2.057141 1.038917 -2.277168 23 1 0 0.298560 0.733416 -1.986354 24 1 0 1.936837 1.460464 1.764267 25 1 0 3.308245 1.209729 0.603892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1294060 0.7146706 0.5939771 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.7491790499 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999526 0.027201 -0.007586 -0.012270 Ang= 3.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.420925942223E-02 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 0.002980276 0.000764549 0.006823394 2 6 0.012215365 -0.004111639 -0.007802180 3 6 -0.004710827 -0.001729257 -0.002855679 4 6 -0.009909716 -0.008037639 0.005441598 5 6 -0.001950657 0.024732254 -0.001604295 6 6 -0.002215312 -0.022423506 0.000084361 7 6 0.001870291 0.009575089 0.001969364 8 6 0.002090545 0.004182921 -0.002754315 9 6 0.001248810 -0.000031127 -0.001518437 10 8 -0.002059047 -0.000116830 -0.001528829 11 6 0.001395949 -0.001721142 0.003604563 12 8 -0.000709600 -0.001092593 -0.001124549 13 8 -0.000125670 0.001262493 -0.000941761 14 1 -0.000640461 0.000894478 0.001204655 15 1 -0.000307415 -0.000679882 -0.000055038 16 1 -0.000848601 -0.000293962 -0.000093449 17 1 0.000883995 0.000178106 -0.001512969 18 1 0.001441712 0.000321247 0.002041028 19 1 -0.002991307 -0.000336675 0.000072377 20 1 0.001183777 -0.000089443 0.001147240 21 1 -0.001082410 -0.000591253 -0.000763543 22 1 0.000171104 -0.000100483 0.001164529 23 1 0.000470861 0.000091077 -0.000629494 24 1 0.001067118 -0.000118616 0.000897988 25 1 0.000531223 -0.000528166 -0.001266558 ------------------------------------------------------------------- Cartesian Forces: Max 0.024732254 RMS 0.004940210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018805610 RMS 0.002260689 Search for a saddle point. Step number 14 out of a maximum of 150 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 --- -0.03435 -0.00431 0.00046 0.00228 0.00825 Eigenvalues --- 0.00954 0.01153 0.01186 0.01512 0.01617 Eigenvalues --- 0.01907 0.02131 0.02242 0.02728 0.02828 Eigenvalues --- 0.03123 0.03327 0.03428 0.03581 0.03683 Eigenvalues --- 0.03838 0.04035 0.04050 0.04164 0.04236 Eigenvalues --- 0.04393 0.05106 0.06045 0.06692 0.06935 Eigenvalues --- 0.07071 0.07813 0.08127 0.08250 0.08418 Eigenvalues --- 0.09155 0.09332 0.10987 0.11226 0.12366 Eigenvalues --- 0.14537 0.14781 0.18556 0.21588 0.22521 Eigenvalues --- 0.28354 0.29900 0.30568 0.33114 0.36023 Eigenvalues --- 0.36463 0.37569 0.37766 0.38041 0.38078 Eigenvalues --- 0.38336 0.38602 0.39435 0.40723 0.41359 Eigenvalues --- 0.41851 0.42083 0.43908 0.45305 0.49087 Eigenvalues --- 0.69314 0.95412 1.28894 1.31772 Eigenvectors required to have negative eigenvalues: R13 R9 A20 D80 D9 1 0.64048 0.48786 -0.12669 -0.12144 0.12136 D78 D6 D86 D92 A13 1 0.11766 0.11632 0.11469 -0.11034 0.10155 RFO step: Lambda0=3.368557835D-04 Lambda=-5.00221769D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.09309751 RMS(Int)= 0.00374286 Iteration 2 RMS(Cart)= 0.00471351 RMS(Int)= 0.00104775 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00104771 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70624 0.00614 0.00000 0.02966 0.02978 2.73602 R2 3.00708 0.00224 0.00000 0.01886 0.01906 3.02614 R3 2.12954 -0.00013 0.00000 -0.00506 -0.00506 2.12448 R4 2.11220 0.00028 0.00000 -0.00081 -0.00081 2.11139 R5 2.69391 0.01453 0.00000 0.11102 0.11044 2.80435 R6 2.95920 0.00629 0.00000 0.00304 0.00368 2.96288 R7 2.11401 0.00032 0.00000 -0.00639 -0.00639 2.10763 R8 2.13178 0.00022 0.00000 -0.00858 -0.00858 2.12319 R9 5.27293 0.00350 0.00000 -0.17320 -0.17333 5.09960 R10 2.73256 -0.00181 0.00000 -0.03819 -0.03745 2.69511 R11 2.71622 -0.00084 0.00000 0.00405 0.00385 2.72007 R12 2.08118 -0.00130 0.00000 -0.00080 -0.00080 2.08038 R13 5.20408 0.00243 0.00000 -0.03252 -0.03262 5.17145 R14 2.06487 0.00241 0.00000 0.00234 0.00234 2.06720 R15 2.59586 -0.01881 0.00000 -0.03701 -0.03702 2.55884 R16 2.81245 0.00314 0.00000 0.01935 0.01944 2.83189 R17 2.05569 0.00084 0.00000 0.00332 0.00332 2.05901 R18 2.82413 -0.00066 0.00000 -0.00405 -0.00382 2.82032 R19 2.05974 -0.00103 0.00000 0.00006 0.00006 2.05980 R20 2.12523 -0.00008 0.00000 0.00151 0.00151 2.12674 R21 2.12284 0.00032 0.00000 0.00192 0.00192 2.12476 R22 2.11834 -0.00028 0.00000 -0.00324 -0.00324 2.11510 R23 2.12273 -0.00009 0.00000 -0.00034 -0.00034 2.12239 R24 2.66710 -0.00299 0.00000 -0.00271 -0.00319 2.66391 R25 2.30287 -0.00079 0.00000 -0.00217 -0.00217 2.30070 R26 2.66249 -0.00217 0.00000 -0.00009 -0.00046 2.66202 R27 2.30262 -0.00041 0.00000 -0.00041 -0.00041 2.30221 A1 1.95780 -0.00172 0.00000 -0.02093 -0.02254 1.93526 A2 1.91755 0.00133 0.00000 0.02256 0.02345 1.94099 A3 1.97768 0.00010 0.00000 -0.00375 -0.00381 1.97387 A4 1.80143 0.00123 0.00000 0.00141 0.00262 1.80405 A5 1.90962 -0.00016 0.00000 0.00513 0.00503 1.91465 A6 1.89054 -0.00064 0.00000 -0.00330 -0.00360 1.88694 A7 1.93997 -0.00395 0.00000 -0.04475 -0.04717 1.89281 A8 1.98749 0.00106 0.00000 -0.01007 -0.00904 1.97845 A9 1.91261 0.00158 0.00000 0.01358 0.01367 1.92628 A10 1.89701 0.00126 0.00000 0.01476 0.01538 1.91239 A11 1.82903 0.00086 0.00000 0.01152 0.01161 1.84064 A12 1.89041 -0.00076 0.00000 0.01824 0.01772 1.90813 A13 1.90947 -0.00058 0.00000 0.00183 0.00086 1.91033 A14 1.57678 0.00062 0.00000 0.04598 0.04673 1.62351 A15 1.02004 0.00099 0.00000 0.00779 0.00939 1.02943 A16 2.13306 0.00096 0.00000 -0.01172 -0.01349 2.11957 A17 2.03839 0.00004 0.00000 0.04444 0.04488 2.08327 A18 2.08905 -0.00063 0.00000 -0.01810 -0.01919 2.06986 A19 2.05821 -0.00142 0.00000 -0.03138 -0.03253 2.02568 A20 1.54567 0.00113 0.00000 0.02304 0.02293 1.56859 A21 2.13021 0.00050 0.00000 0.01370 0.01364 2.14385 A22 2.08197 -0.00130 0.00000 -0.01978 -0.02035 2.06162 A23 2.09257 0.00091 0.00000 0.01467 0.01473 2.10730 A24 1.05378 0.00027 0.00000 -0.03214 -0.03160 1.02218 A25 1.81737 0.00170 0.00000 -0.01189 -0.01525 1.80212 A26 1.60173 -0.00032 0.00000 0.09931 0.10067 1.70240 A27 1.39490 -0.00135 0.00000 -0.07895 -0.07642 1.31849 A28 1.88020 0.00108 0.00000 0.00259 0.00239 1.88259 A29 2.26674 -0.00079 0.00000 0.01949 0.01769 2.28443 A30 2.13280 -0.00030 0.00000 -0.02158 -0.01956 2.11324 A31 1.79475 0.00268 0.00000 0.01903 0.01589 1.81064 A32 1.53121 -0.00071 0.00000 0.01592 0.01676 1.54797 A33 1.41647 -0.00104 0.00000 0.01875 0.02030 1.43677 A34 1.87775 0.00147 0.00000 0.00826 0.00778 1.88553 A35 2.26349 -0.00080 0.00000 0.00305 0.00254 2.26603 A36 2.14186 -0.00068 0.00000 -0.01211 -0.01298 2.12888 A37 1.95614 0.00164 0.00000 0.00871 0.00589 1.96203 A38 1.82045 -0.00029 0.00000 -0.00689 -0.00695 1.81350 A39 1.93001 -0.00084 0.00000 -0.00873 -0.00693 1.92308 A40 1.96284 -0.00017 0.00000 -0.00345 -0.00217 1.96068 A41 1.92101 -0.00076 0.00000 0.01028 0.01057 1.93158 A42 1.86960 0.00038 0.00000 -0.00152 -0.00196 1.86764 A43 1.95396 0.00209 0.00000 -0.00030 -0.00348 1.95048 A44 1.90156 -0.00236 0.00000 -0.00164 -0.00182 1.89974 A45 1.81877 0.00094 0.00000 -0.01289 -0.01085 1.80792 A46 1.93939 0.00020 0.00000 0.01404 0.01546 1.95484 A47 1.96257 -0.00127 0.00000 -0.01391 -0.01377 1.94880 A48 1.88223 0.00032 0.00000 0.01375 0.01331 1.89554 A49 1.89385 0.00037 0.00000 -0.00807 -0.00791 1.88594 A50 2.34634 0.00137 0.00000 0.02999 0.02977 2.37611 A51 2.04293 -0.00172 0.00000 -0.02166 -0.02187 2.02106 A52 1.88103 -0.00449 0.00000 -0.00059 -0.00080 1.88023 A53 1.89141 0.00157 0.00000 -0.00217 -0.00188 1.88953 A54 2.34387 0.00102 0.00000 0.03819 0.03777 2.38164 A55 2.04778 -0.00258 0.00000 -0.03550 -0.03587 2.01190 D1 0.73306 0.00152 0.00000 -0.03545 -0.03500 0.69807 D2 -1.40880 0.00279 0.00000 -0.01663 -0.01504 -1.42384 D3 -2.33721 0.00179 0.00000 0.01295 0.01397 -2.32324 D4 -1.25990 0.00020 0.00000 -0.03880 -0.03904 -1.29894 D5 2.88142 0.00148 0.00000 -0.01998 -0.01909 2.86234 D6 1.95301 0.00047 0.00000 0.00960 0.00992 1.96293 D7 2.90606 0.00000 0.00000 -0.04833 -0.04891 2.85715 D8 0.76420 0.00127 0.00000 -0.02950 -0.02895 0.73525 D9 -0.16421 0.00027 0.00000 0.00008 0.00006 -0.16415 D10 0.14351 -0.00052 0.00000 0.10829 0.10744 0.25094 D11 2.29564 -0.00052 0.00000 0.12478 0.12347 2.41911 D12 -1.98204 -0.00072 0.00000 0.13341 0.13252 -1.84951 D13 2.20661 0.00094 0.00000 0.12567 0.12567 2.33228 D14 -1.92444 0.00094 0.00000 0.14217 0.14170 -1.78274 D15 0.08107 0.00073 0.00000 0.15080 0.15075 0.23182 D16 -2.06672 0.00075 0.00000 0.12479 0.12503 -1.94170 D17 0.08541 0.00075 0.00000 0.14129 0.14106 0.22647 D18 2.09092 0.00055 0.00000 0.14992 0.15011 2.24103 D19 -1.02471 -0.00013 0.00000 -0.08561 -0.08387 -1.10857 D20 0.81399 -0.00056 0.00000 -0.09135 -0.09018 0.72381 D21 2.04716 -0.00040 0.00000 -0.13291 -0.13172 1.91544 D22 3.10888 0.00049 0.00000 -0.06266 -0.06218 3.04671 D23 -1.33561 0.00006 0.00000 -0.06840 -0.06849 -1.40410 D24 -0.10244 0.00021 0.00000 -0.10996 -0.11003 -0.21247 D25 0.98869 -0.00042 0.00000 -0.08930 -0.08903 0.89966 D26 2.82739 -0.00084 0.00000 -0.09504 -0.09534 2.73205 D27 -2.22263 -0.00069 0.00000 -0.13661 -0.13688 -2.35951 D28 0.39608 -0.00072 0.00000 0.11345 0.11230 0.50838 D29 2.52421 -0.00021 0.00000 0.10970 0.10848 2.63270 D30 -1.75445 -0.00030 0.00000 0.10030 0.09948 -1.65497 D31 2.59674 -0.00122 0.00000 0.07991 0.07946 2.67619 D32 -1.55831 -0.00070 0.00000 0.07616 0.07563 -1.48268 D33 0.44621 -0.00080 0.00000 0.06676 0.06663 0.51284 D34 -1.66847 -0.00109 0.00000 0.11338 0.11342 -1.55505 D35 0.45966 -0.00057 0.00000 0.10963 0.10960 0.56926 D36 2.46418 -0.00067 0.00000 0.10023 0.10059 2.56478 D37 0.91956 0.00127 0.00000 -0.09463 -0.09586 0.82370 D38 -0.95710 -0.00016 0.00000 -0.10729 -0.10855 -1.06565 D39 -3.11460 0.00023 0.00000 -0.08868 -0.08940 3.07919 D40 -1.25449 0.00010 0.00000 -0.10218 -0.10232 -1.35681 D41 -3.13116 -0.00133 0.00000 -0.11484 -0.11500 3.03703 D42 0.99453 -0.00094 0.00000 -0.09623 -0.09586 0.89868 D43 2.84204 0.00177 0.00000 -0.04185 -0.04213 2.79991 D44 0.96538 0.00035 0.00000 -0.05451 -0.05482 0.91057 D45 -1.19211 0.00073 0.00000 -0.03589 -0.03567 -1.22779 D46 -1.32724 0.00082 0.00000 -0.08567 -0.08636 -1.41360 D47 2.91141 0.00020 0.00000 -0.08047 -0.08001 2.83140 D48 0.82835 0.00034 0.00000 -0.08329 -0.08332 0.74503 D49 0.47508 0.00169 0.00000 -0.03112 -0.03256 0.44252 D50 -1.56946 0.00107 0.00000 -0.02592 -0.02621 -1.59567 D51 2.63067 0.00121 0.00000 -0.02874 -0.02952 2.60115 D52 -2.43831 -0.00008 0.00000 -0.10154 -0.10343 -2.54174 D53 1.80034 -0.00070 0.00000 -0.09634 -0.09708 1.70326 D54 -0.28272 -0.00055 0.00000 -0.09916 -0.10039 -0.38311 D55 1.22570 -0.00307 0.00000 -0.06911 -0.07113 1.15457 D56 -0.90495 -0.00165 0.00000 -0.07685 -0.07745 -0.98240 D57 -3.01674 -0.00132 0.00000 -0.09487 -0.09594 -3.11268 D58 -0.75278 -0.00306 0.00000 -0.09974 -0.10040 -0.85318 D59 -2.88342 -0.00164 0.00000 -0.10749 -0.10672 -2.99014 D60 1.28798 -0.00131 0.00000 -0.12550 -0.12521 1.16276 D61 2.15420 -0.00115 0.00000 -0.01943 -0.02195 2.13225 D62 0.02355 0.00027 0.00000 -0.02718 -0.02827 -0.00471 D63 -2.08823 0.00060 0.00000 -0.04520 -0.04676 -2.13499 D64 1.08818 -0.00108 0.00000 -0.11193 -0.11081 0.97737 D65 2.98674 0.00015 0.00000 -0.08321 -0.08198 2.90476 D66 -1.15996 0.00002 0.00000 -0.11813 -0.11987 -1.27983 D67 -1.03304 0.00029 0.00000 -0.08321 -0.08051 -1.11356 D68 0.86551 0.00153 0.00000 -0.05448 -0.05168 0.81383 D69 3.00199 0.00139 0.00000 -0.08940 -0.08957 2.91242 D70 -2.94912 -0.00144 0.00000 -0.09641 -0.09555 -3.04468 D71 -1.05056 -0.00020 0.00000 -0.06768 -0.06672 -1.11729 D72 1.08591 -0.00034 0.00000 -0.10260 -0.10461 0.98130 D73 0.08544 0.00041 0.00000 0.10810 0.10832 0.19376 D74 1.68586 0.00087 0.00000 0.13335 0.13362 1.81949 D75 -1.46952 -0.00027 0.00000 0.06703 0.06762 -1.40190 D76 -1.59955 -0.00015 0.00000 0.00336 0.00319 -1.59636 D77 0.00088 0.00031 0.00000 0.02860 0.02850 0.02938 D78 3.12868 -0.00083 0.00000 -0.03771 -0.03751 3.09117 D79 1.63137 -0.00014 0.00000 -0.00174 -0.00254 1.62883 D80 -3.05139 0.00032 0.00000 0.02351 0.02277 -3.02862 D81 0.07641 -0.00082 0.00000 -0.04281 -0.04324 0.03317 D82 -1.82222 -0.00211 0.00000 -0.04642 -0.04513 -1.86734 D83 1.30688 -0.00119 0.00000 -0.01947 -0.01832 1.28856 D84 0.01810 -0.00029 0.00000 -0.02489 -0.02496 -0.00687 D85 -3.13599 0.00063 0.00000 0.00206 0.00184 -3.13415 D86 3.07869 -0.00034 0.00000 -0.01785 -0.01774 3.06096 D87 -0.07539 0.00059 0.00000 0.00910 0.00907 -0.06633 D88 1.77365 0.00241 0.00000 0.00198 -0.00056 1.77309 D89 -1.34961 0.00131 0.00000 -0.03419 -0.03637 -1.38598 D90 -0.01959 -0.00023 0.00000 -0.02328 -0.02302 -0.04261 D91 3.14034 -0.00132 0.00000 -0.05945 -0.05883 3.08151 D92 3.13461 0.00081 0.00000 0.03725 0.03659 -3.11198 D93 0.01136 -0.00028 0.00000 0.00107 0.00078 0.01214 D94 -0.03024 0.00026 0.00000 0.01005 0.01024 -0.01999 D95 3.12138 -0.00050 0.00000 -0.01196 -0.01079 3.11059 D96 0.03071 -0.00005 0.00000 0.00739 0.00685 0.03755 D97 -3.12566 0.00087 0.00000 0.03735 0.03493 -3.09073 Item Value Threshold Converged? Maximum Force 0.018806 0.000450 NO RMS Force 0.002261 0.000300 NO Maximum Displacement 0.397283 0.001800 NO RMS Displacement 0.093220 0.001200 NO Predicted change in Energy=-4.090037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.263480 -0.480556 2.410686 2 6 0 3.246631 -1.010943 0.188391 3 6 0 2.494037 1.314922 0.659138 4 6 0 2.203421 -1.284185 1.207850 5 6 0 -0.333404 -0.373881 0.733589 6 6 0 -0.182040 0.971583 0.715095 7 6 0 3.062355 0.457652 -0.328850 8 6 0 2.635429 1.038068 2.064565 9 6 0 -0.448700 -0.843055 -0.684964 10 8 0 -0.367283 0.285100 -1.526293 11 6 0 -0.235333 1.423004 -0.706445 12 8 0 -0.208584 2.488697 -1.296171 13 8 0 -0.600627 -1.912715 -1.246211 14 1 0 3.106738 -0.809091 3.077670 15 1 0 1.318156 -0.510640 3.005513 16 1 0 3.217633 -1.717283 -0.674252 17 1 0 4.267566 -1.037655 0.656720 18 1 0 1.812052 2.120739 0.346859 19 1 0 1.380609 -1.972957 0.995180 20 1 0 -0.444627 -1.067709 1.566304 21 1 0 -0.108412 1.677359 1.542477 22 1 0 4.101914 0.773472 -0.622367 23 1 0 2.440006 0.463942 -1.265257 24 1 0 2.003711 1.716916 2.691338 25 1 0 3.703233 1.131187 2.400006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.487265 0.000000 3 C 2.518892 2.489508 0.000000 4 C 1.447840 1.483996 2.672246 0.000000 5 C 3.093193 3.676920 3.294240 2.736615 0.000000 6 C 3.311239 3.995449 2.698592 3.319898 1.354077 7 C 3.003913 1.567886 1.426190 2.476532 3.653957 8 C 1.601363 2.844651 1.439398 2.512658 3.546698 9 C 4.131631 3.800843 3.888853 3.288022 1.498569 10 O 4.796555 4.204788 3.744835 4.067765 2.354244 11 C 4.425395 4.341533 3.053843 4.115935 2.304802 12 O 5.354284 5.137112 3.536260 5.130549 3.511389 13 O 4.860770 4.203888 4.860549 3.778909 2.521711 14 H 1.124227 2.899698 3.276603 2.130240 4.185535 15 H 1.117302 3.450434 3.197006 2.147943 2.812115 16 H 3.457852 1.115307 3.390544 2.181400 4.049272 17 H 2.720866 1.123545 2.946189 2.150631 4.649239 18 H 3.351105 3.448269 1.100891 3.533834 3.312954 19 H 2.238388 2.249092 3.487520 1.093917 2.358668 20 H 2.896822 3.940464 3.890454 2.680954 1.089580 21 H 3.322087 4.507420 2.772073 3.771909 2.216417 22 H 3.761892 2.138452 2.126191 3.344835 4.777769 23 H 3.799447 2.222391 2.104847 3.037792 3.519820 24 H 2.230500 3.905228 2.128816 3.353689 3.696799 25 H 2.161185 3.112627 2.127566 3.082969 4.619158 6 7 8 9 10 6 C 0.000000 7 C 3.446744 0.000000 8 C 3.124679 2.499517 0.000000 9 C 2.307419 3.761139 4.539867 0.000000 10 O 2.351466 3.636765 4.741044 1.409679 0.000000 11 C 1.492447 3.456766 4.008485 2.276183 1.408682 12 O 2.519430 3.969874 4.635437 3.395851 2.221257 13 O 3.512991 4.458433 5.490029 1.217477 2.227843 14 H 4.423643 3.634692 2.158821 5.176843 5.870481 15 H 3.113453 3.885589 2.240332 4.105107 4.900119 16 H 4.551709 2.207659 3.928363 3.769136 4.193701 17 H 4.882564 2.158663 2.992411 4.907255 5.291223 18 H 2.330785 2.187624 2.191036 3.867782 3.409951 19 H 3.345241 3.238701 3.432846 2.728724 3.809432 20 H 2.225359 4.268169 3.764215 2.262453 3.376422 21 H 1.090001 3.878571 2.865298 3.380795 3.379755 22 H 4.492250 1.125423 3.072489 4.829614 4.585772 23 H 3.324848 1.124374 3.384601 3.223291 2.825065 24 H 3.039501 3.439187 1.119262 4.895630 5.045802 25 H 4.237894 2.882886 1.123120 5.536536 5.718460 11 12 13 14 15 11 C 0.000000 12 O 1.218275 0.000000 13 O 3.398795 4.419120 0.000000 14 H 5.520074 6.402909 5.801594 0.000000 15 H 4.464408 5.461817 4.870800 1.814747 0.000000 16 H 4.667485 5.460404 3.865804 3.861869 4.313313 17 H 5.309347 6.023691 5.299639 2.694580 3.807045 18 H 2.405841 2.630192 4.962624 4.209209 3.773133 19 H 4.127875 5.261386 2.992116 2.944634 2.486707 20 H 3.378291 4.571379 2.940852 3.868243 2.342873 21 H 2.266816 2.954018 4.572492 4.344702 2.993812 22 H 4.386419 4.687899 5.451483 4.145498 4.749712 23 H 2.896465 3.334009 3.859314 4.574512 4.521928 24 H 4.079784 4.624946 5.954922 2.783277 2.351744 25 H 5.024690 5.550394 6.409638 2.140027 2.958181 16 17 18 19 20 16 H 0.000000 17 H 1.826401 0.000000 18 H 4.212925 4.012607 0.000000 19 H 2.495401 3.053500 4.167110 0.000000 20 H 4.342141 4.799272 4.092169 2.115926 0.000000 21 H 5.244049 5.225423 2.305270 3.980141 2.765684 22 H 2.643579 2.223440 2.828072 4.191042 5.371337 23 H 2.389923 3.047748 2.395458 3.488606 4.322592 24 H 4.959287 4.105164 2.386711 4.108573 3.874817 25 H 4.219082 2.839260 2.961620 4.123571 4.768119 21 22 23 24 25 21 H 0.000000 22 H 4.819793 0.000000 23 H 3.981229 1.808606 0.000000 24 H 2.404686 4.034003 4.173122 0.000000 25 H 3.944909 3.069470 3.933842 1.821079 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295330 -0.456280 1.090908 2 6 0 1.837576 -0.942266 -1.305082 3 6 0 1.280284 1.306707 -0.394481 4 6 0 1.621364 -1.293164 0.120528 5 6 0 -0.786950 -0.657949 1.254363 6 6 0 -0.807326 0.694978 1.202413 7 6 0 1.243082 0.485931 -1.560225 8 6 0 2.243807 1.082648 0.651124 9 6 0 -1.664306 -1.173498 0.154288 10 8 0 -2.201418 -0.065394 -0.531869 11 6 0 -1.726418 1.101164 0.098927 12 8 0 -2.154153 2.148207 -0.353772 13 8 0 -2.010673 -2.267425 -0.252658 14 1 0 3.396551 -0.679853 1.125758 15 1 0 1.885596 -0.566573 2.124501 16 1 0 1.378247 -1.670309 -2.014222 17 1 0 2.936046 -0.852856 -1.523538 18 1 0 0.469894 2.030623 -0.217911 19 1 0 0.901875 -2.067278 0.402907 20 1 0 -0.321280 -1.337376 1.967605 21 1 0 -0.332662 1.426066 1.856863 22 1 0 1.877138 0.897868 -2.393807 23 1 0 0.193419 0.404395 -1.954910 24 1 0 2.035961 1.710062 1.554395 25 1 0 3.290512 1.292499 0.302169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1531147 0.6962755 0.5811079 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.9997555947 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 0.026738 -0.006203 -0.007874 Ang= 3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.247718738251E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 0.000676309 -0.004775613 -0.010586440 2 6 -0.024617139 -0.006764738 0.024431189 3 6 -0.011370386 0.012975267 0.016899945 4 6 0.025265277 0.008109352 -0.011211929 5 6 -0.002608322 -0.006391553 -0.005011661 6 6 -0.003104026 0.003901705 0.000504270 7 6 0.008186171 -0.008694915 -0.012403438 8 6 0.001890713 0.000091464 -0.002948970 9 6 -0.000542817 0.003909658 0.000592812 10 8 -0.000641658 -0.001619476 -0.000473398 11 6 -0.000938366 -0.002109512 -0.004472377 12 8 0.000999807 0.003522313 0.003012156 13 8 0.000454480 -0.002861330 0.002420464 14 1 -0.000069915 0.000545470 -0.000494459 15 1 -0.000450792 -0.000613216 -0.000664670 16 1 -0.001287978 0.000045662 0.000505284 17 1 -0.001118454 -0.001488485 -0.000142875 18 1 0.003419002 0.000382410 -0.000787427 19 1 0.003197911 0.000659406 -0.000429381 20 1 0.000215089 0.001339649 0.001289224 21 1 0.000173611 -0.000168651 0.000364835 22 1 0.000965871 0.000077179 0.000546567 23 1 0.000220089 0.000779078 -0.000976592 24 1 0.000864067 -0.000618953 0.000418330 25 1 0.000221457 -0.000232171 -0.000381460 ------------------------------------------------------------------- Cartesian Forces: Max 0.025265277 RMS 0.006656611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030470514 RMS 0.003099476 Search for a saddle point. Step number 15 out of a maximum of 150 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 --- -0.03416 -0.00535 -0.00072 0.00215 0.00827 Eigenvalues --- 0.00991 0.01153 0.01184 0.01532 0.01627 Eigenvalues --- 0.01998 0.02101 0.02267 0.02721 0.02871 Eigenvalues --- 0.03099 0.03328 0.03449 0.03624 0.03725 Eigenvalues --- 0.03870 0.04039 0.04051 0.04173 0.04243 Eigenvalues --- 0.04405 0.05126 0.06040 0.06692 0.06931 Eigenvalues --- 0.07071 0.07817 0.08121 0.08296 0.08511 Eigenvalues --- 0.09157 0.09322 0.10998 0.11216 0.12625 Eigenvalues --- 0.14542 0.14752 0.18550 0.22084 0.23508 Eigenvalues --- 0.28294 0.29973 0.30634 0.33181 0.36068 Eigenvalues --- 0.36480 0.37572 0.37772 0.38040 0.38092 Eigenvalues --- 0.38338 0.38617 0.39496 0.40775 0.41351 Eigenvalues --- 0.41856 0.42101 0.44231 0.45297 0.49125 Eigenvalues --- 0.69314 0.94926 1.28897 1.31776 Eigenvectors required to have negative eigenvalues: R13 R9 A20 D80 D9 1 0.63600 0.48349 -0.12613 -0.12282 0.12040 D78 D6 D86 D92 D27 1 0.11740 0.11622 0.11264 -0.11028 -0.10541 RFO step: Lambda0=6.927066801D-05 Lambda=-1.01496872D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.06917198 RMS(Int)= 0.00261378 Iteration 2 RMS(Cart)= 0.00326096 RMS(Int)= 0.00075828 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00075827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73602 -0.00937 0.00000 -0.02859 -0.02904 2.70698 R2 3.02614 -0.00031 0.00000 0.00844 0.00765 3.03379 R3 2.12448 -0.00051 0.00000 -0.00060 -0.00060 2.12388 R4 2.11139 0.00004 0.00000 -0.00068 -0.00068 2.11072 R5 2.80435 -0.03047 0.00000 -0.14019 -0.13961 2.66474 R6 2.96288 0.00275 0.00000 0.00169 0.00267 2.96555 R7 2.10763 -0.00039 0.00000 0.00626 0.00626 2.11388 R8 2.12319 -0.00104 0.00000 0.00575 0.00575 2.12894 R9 5.09960 0.00173 0.00000 -0.11212 -0.11146 4.98814 R10 2.69511 0.01352 0.00000 0.09225 0.09241 2.78752 R11 2.72007 -0.00504 0.00000 -0.01344 -0.01334 2.70673 R12 2.08038 -0.00161 0.00000 -0.00887 -0.00887 2.07151 R13 5.17145 0.00455 0.00000 0.06173 0.06087 5.23232 R14 2.06720 -0.00274 0.00000 -0.00111 -0.00111 2.06609 R15 2.55884 0.00296 0.00000 -0.01173 -0.01193 2.54690 R16 2.83189 -0.00338 0.00000 -0.01367 -0.01379 2.81809 R17 2.05901 0.00011 0.00000 0.00100 0.00100 2.06000 R18 2.82032 0.00079 0.00000 0.00460 0.00468 2.82499 R19 2.05980 0.00018 0.00000 -0.00029 -0.00029 2.05951 R20 2.12674 0.00077 0.00000 -0.00511 -0.00511 2.12163 R21 2.12476 0.00070 0.00000 -0.00401 -0.00401 2.12075 R22 2.11510 -0.00063 0.00000 -0.00410 -0.00410 2.11100 R23 2.12239 0.00008 0.00000 0.00067 0.00067 2.12306 R24 2.66391 0.00183 0.00000 0.00795 0.00795 2.67186 R25 2.30070 0.00134 0.00000 0.00089 0.00089 2.30158 R26 2.66202 0.00299 0.00000 0.00773 0.00785 2.66987 R27 2.30221 0.00165 0.00000 0.00119 0.00119 2.30340 A1 1.93526 0.00421 0.00000 0.00841 0.00615 1.94141 A2 1.94099 -0.00209 0.00000 0.01701 0.01751 1.95850 A3 1.97387 -0.00060 0.00000 -0.00940 -0.00869 1.96518 A4 1.80405 -0.00104 0.00000 -0.01694 -0.01613 1.78792 A5 1.91465 -0.00153 0.00000 0.00624 0.00688 1.92153 A6 1.88694 0.00092 0.00000 -0.00607 -0.00639 1.88055 A7 1.89281 0.00662 0.00000 0.03938 0.03818 1.93099 A8 1.97845 -0.00268 0.00000 0.01078 0.01150 1.98995 A9 1.92628 -0.00194 0.00000 -0.00549 -0.00541 1.92087 A10 1.91239 -0.00192 0.00000 -0.02018 -0.02067 1.89173 A11 1.84064 -0.00112 0.00000 -0.01168 -0.01113 1.82950 A12 1.90813 0.00117 0.00000 -0.01424 -0.01466 1.89347 A13 1.91033 -0.00289 0.00000 -0.00849 -0.00894 1.90140 A14 1.62351 0.00310 0.00000 0.04917 0.05025 1.67377 A15 1.02943 0.00166 0.00000 0.05678 0.05567 1.08510 A16 2.11957 -0.00384 0.00000 -0.04409 -0.04525 2.07432 A17 2.08327 -0.00002 0.00000 0.00065 0.00034 2.08361 A18 2.06986 0.00386 0.00000 0.05551 0.05356 2.12342 A19 2.02568 0.00117 0.00000 0.04189 0.04130 2.06698 A20 1.56859 -0.00023 0.00000 0.00444 0.00480 1.57339 A21 2.14385 0.00017 0.00000 -0.02469 -0.02519 2.11865 A22 2.06162 0.00100 0.00000 -0.06678 -0.06660 1.99502 A23 2.10730 -0.00120 0.00000 -0.02715 -0.02984 2.07746 A24 1.02218 0.00013 0.00000 -0.03841 -0.03904 0.98314 A25 1.80212 0.00084 0.00000 -0.01828 -0.02137 1.78075 A26 1.70240 -0.00076 0.00000 0.07611 0.07675 1.77915 A27 1.31849 0.00012 0.00000 -0.04641 -0.04608 1.27241 A28 1.88259 0.00074 0.00000 0.00785 0.00819 1.89077 A29 2.28443 -0.00143 0.00000 -0.02582 -0.02703 2.25740 A30 2.11324 0.00065 0.00000 0.01797 0.01885 2.13209 A31 1.81064 -0.00147 0.00000 0.00754 0.00589 1.81653 A32 1.54797 0.00163 0.00000 0.00970 0.01065 1.55862 A33 1.43677 -0.00028 0.00000 0.00147 0.00192 1.43869 A34 1.88553 -0.00040 0.00000 -0.00825 -0.00866 1.87687 A35 2.26603 -0.00028 0.00000 0.00144 0.00167 2.26770 A36 2.12888 0.00071 0.00000 0.00545 0.00549 2.13438 A37 1.96203 -0.00531 0.00000 -0.02038 -0.02120 1.94083 A38 1.81350 0.00272 0.00000 0.01032 0.01076 1.82425 A39 1.92308 0.00101 0.00000 0.01434 0.01403 1.93711 A40 1.96068 0.00104 0.00000 0.00200 0.00257 1.96325 A41 1.93158 0.00164 0.00000 -0.01460 -0.01457 1.91701 A42 1.86764 -0.00086 0.00000 0.01174 0.01147 1.87910 A43 1.95048 -0.00232 0.00000 -0.01603 -0.01771 1.93277 A44 1.89974 0.00202 0.00000 -0.00106 -0.00015 1.89959 A45 1.80792 -0.00083 0.00000 -0.00801 -0.00812 1.79980 A46 1.95484 0.00001 0.00000 0.02613 0.02657 1.98141 A47 1.94880 0.00152 0.00000 -0.01314 -0.01303 1.93577 A48 1.89554 -0.00039 0.00000 0.01012 0.00993 1.90547 A49 1.88594 0.00084 0.00000 0.00780 0.00757 1.89351 A50 2.37611 -0.00440 0.00000 -0.03098 -0.03087 2.34523 A51 2.02106 0.00356 0.00000 0.02324 0.02336 2.04442 A52 1.88023 -0.00052 0.00000 -0.01732 -0.01730 1.86293 A53 1.88953 -0.00064 0.00000 0.00914 0.00917 1.89870 A54 2.38164 -0.00475 0.00000 -0.03655 -0.03658 2.34507 A55 2.01190 0.00539 0.00000 0.02733 0.02731 2.03921 D1 0.69807 0.00111 0.00000 -0.08205 -0.08212 0.61595 D2 -1.42384 -0.00026 0.00000 -0.02013 -0.01969 -1.44353 D3 -2.32324 -0.00014 0.00000 0.01329 0.01372 -2.30952 D4 -1.29894 0.00110 0.00000 -0.07643 -0.07651 -1.37546 D5 2.86234 -0.00027 0.00000 -0.01451 -0.01409 2.84825 D6 1.96293 -0.00015 0.00000 0.01891 0.01932 1.98226 D7 2.85715 0.00188 0.00000 -0.07437 -0.07483 2.78232 D8 0.73525 0.00052 0.00000 -0.01244 -0.01240 0.72284 D9 -0.16415 0.00063 0.00000 0.02098 0.02101 -0.14314 D10 0.25094 0.00193 0.00000 0.11362 0.11361 0.36455 D11 2.41911 0.00179 0.00000 0.13523 0.13519 2.55430 D12 -1.84951 0.00181 0.00000 0.14237 0.14244 -1.70707 D13 2.33228 0.00093 0.00000 0.12804 0.12791 2.46019 D14 -1.78274 0.00079 0.00000 0.14964 0.14949 -1.63325 D15 0.23182 0.00081 0.00000 0.15678 0.15674 0.38857 D16 -1.94170 0.00080 0.00000 0.11517 0.11536 -1.82634 D17 0.22647 0.00066 0.00000 0.13678 0.13693 0.36340 D18 2.24103 0.00068 0.00000 0.14392 0.14419 2.38522 D19 -1.10857 -0.00074 0.00000 0.04675 0.04726 -1.06131 D20 0.72381 0.00040 0.00000 0.03785 0.03602 0.75983 D21 1.91544 0.00058 0.00000 -0.04640 -0.04608 1.86935 D22 3.04671 -0.00127 0.00000 0.03711 0.03769 3.08440 D23 -1.40410 -0.00013 0.00000 0.02822 0.02646 -1.37764 D24 -0.21247 0.00005 0.00000 -0.05604 -0.05565 -0.26812 D25 0.89966 0.00061 0.00000 0.05209 0.05269 0.95235 D26 2.73205 0.00175 0.00000 0.04319 0.04145 2.77350 D27 -2.35951 0.00193 0.00000 -0.04106 -0.04065 -2.40016 D28 0.50838 -0.00021 0.00000 -0.03519 -0.03580 0.47258 D29 2.63270 -0.00011 0.00000 -0.03731 -0.03750 2.59519 D30 -1.65497 0.00075 0.00000 -0.01219 -0.01207 -1.66704 D31 2.67619 -0.00042 0.00000 -0.00895 -0.00980 2.66640 D32 -1.48268 -0.00032 0.00000 -0.01107 -0.01150 -1.49418 D33 0.51284 0.00053 0.00000 0.01405 0.01394 0.52678 D34 -1.55505 -0.00062 0.00000 -0.04205 -0.04241 -1.59747 D35 0.56926 -0.00052 0.00000 -0.04418 -0.04411 0.52514 D36 2.56478 0.00033 0.00000 -0.01905 -0.01868 2.54610 D37 0.82370 -0.00131 0.00000 -0.10768 -0.10828 0.71541 D38 -1.06565 -0.00122 0.00000 -0.10202 -0.10242 -1.16807 D39 3.07919 -0.00170 0.00000 -0.10570 -0.10598 2.97320 D40 -1.35681 0.00239 0.00000 -0.07931 -0.07893 -1.43574 D41 3.03703 0.00248 0.00000 -0.07365 -0.07307 2.96396 D42 0.89868 0.00201 0.00000 -0.07732 -0.07663 0.82205 D43 2.79991 0.00034 0.00000 -0.09548 -0.09630 2.70361 D44 0.91057 0.00042 0.00000 -0.08982 -0.09044 0.82013 D45 -1.22779 -0.00005 0.00000 -0.09350 -0.09399 -1.32178 D46 -1.41360 0.00214 0.00000 0.01983 0.01981 -1.39379 D47 2.83140 0.00153 0.00000 0.01899 0.01859 2.84999 D48 0.74503 0.00081 0.00000 0.01277 0.01235 0.75739 D49 0.44252 0.00190 0.00000 0.05301 0.05298 0.49550 D50 -1.59567 0.00129 0.00000 0.05218 0.05176 -1.54391 D51 2.60115 0.00056 0.00000 0.04596 0.04553 2.64667 D52 -2.54174 0.00154 0.00000 -0.04191 -0.04042 -2.58216 D53 1.70326 0.00093 0.00000 -0.04275 -0.04164 1.66162 D54 -0.38311 0.00021 0.00000 -0.04897 -0.04788 -0.43099 D55 1.15457 0.00017 0.00000 -0.06002 -0.06137 1.09320 D56 -0.98240 -0.00077 0.00000 -0.06597 -0.06734 -1.04974 D57 -3.11268 -0.00137 0.00000 -0.08842 -0.09004 3.08047 D58 -0.85318 0.00286 0.00000 -0.06889 -0.06837 -0.92155 D59 -2.99014 0.00193 0.00000 -0.07483 -0.07434 -3.06448 D60 1.16276 0.00132 0.00000 -0.09729 -0.09704 1.06572 D61 2.13225 0.00287 0.00000 0.02061 0.02234 2.15459 D62 -0.00471 0.00194 0.00000 0.01467 0.01637 0.01166 D63 -2.13499 0.00134 0.00000 -0.00779 -0.00633 -2.14132 D64 0.97737 -0.00065 0.00000 -0.10498 -0.10423 0.87314 D65 2.90476 0.00010 0.00000 -0.07803 -0.07775 2.82701 D66 -1.27983 0.00094 0.00000 -0.07645 -0.07713 -1.35696 D67 -1.11356 -0.00217 0.00000 -0.13661 -0.13512 -1.24867 D68 0.81383 -0.00143 0.00000 -0.10966 -0.10864 0.70519 D69 2.91242 -0.00059 0.00000 -0.10808 -0.10802 2.80441 D70 -3.04468 -0.00031 0.00000 -0.12055 -0.12056 3.11795 D71 -1.11729 0.00044 0.00000 -0.09359 -0.09408 -1.21137 D72 0.98130 0.00128 0.00000 -0.09201 -0.09346 0.88784 D73 0.19376 -0.00187 0.00000 0.08920 0.08845 0.28220 D74 1.81949 -0.00070 0.00000 0.10010 0.09965 1.91914 D75 -1.40190 -0.00019 0.00000 0.08053 0.08047 -1.32143 D76 -1.59636 -0.00159 0.00000 0.01030 0.00996 -1.58639 D77 0.02938 -0.00042 0.00000 0.02120 0.02117 0.05054 D78 3.09117 0.00009 0.00000 0.00163 0.00199 3.09316 D79 1.62883 -0.00117 0.00000 0.00908 0.00852 1.63735 D80 -3.02862 0.00000 0.00000 0.01998 0.01972 -3.00890 D81 0.03317 0.00051 0.00000 0.00041 0.00054 0.03372 D82 -1.86734 -0.00053 0.00000 -0.02672 -0.02552 -1.89286 D83 1.28856 -0.00069 0.00000 -0.03295 -0.03180 1.25675 D84 -0.00687 0.00026 0.00000 -0.01596 -0.01630 -0.02316 D85 -3.13415 0.00010 0.00000 -0.02219 -0.02258 3.12645 D86 3.06096 -0.00023 0.00000 -0.01734 -0.01756 3.04340 D87 -0.06633 -0.00039 0.00000 -0.02357 -0.02385 -0.09018 D88 1.77309 -0.00053 0.00000 -0.00929 -0.01059 1.76249 D89 -1.38598 -0.00033 0.00000 -0.01553 -0.01653 -1.40251 D90 -0.04261 0.00050 0.00000 -0.01995 -0.01971 -0.06232 D91 3.08151 0.00070 0.00000 -0.02619 -0.02565 3.05586 D92 -3.11198 0.00009 0.00000 -0.00209 -0.00218 -3.11416 D93 0.01214 0.00028 0.00000 -0.00833 -0.00812 0.00402 D94 -0.01999 0.00005 0.00000 0.00332 0.00366 -0.01633 D95 3.11059 0.00010 0.00000 0.00764 0.00823 3.11882 D96 0.03755 -0.00032 0.00000 0.00937 0.00903 0.04659 D97 -3.09073 -0.00037 0.00000 0.01481 0.01448 -3.07625 Item Value Threshold Converged? Maximum Force 0.030471 0.000450 NO RMS Force 0.003099 0.000300 NO Maximum Displacement 0.275971 0.001800 NO RMS Displacement 0.069734 0.001200 NO Predicted change in Energy=-7.485980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.267388 -0.437086 2.426611 2 6 0 3.209498 -1.040884 0.255995 3 6 0 2.437456 1.317179 0.651460 4 6 0 2.257764 -1.280224 1.268594 5 6 0 -0.301074 -0.419297 0.654149 6 6 0 -0.171136 0.920353 0.724306 7 6 0 3.033750 0.400701 -0.338689 8 6 0 2.662749 1.071212 2.044418 9 6 0 -0.419704 -0.804512 -0.781617 10 8 0 -0.385428 0.371536 -1.565718 11 6 0 -0.273117 1.456302 -0.667511 12 8 0 -0.298637 2.575299 -1.150133 13 8 0 -0.539824 -1.862775 -1.372415 14 1 0 3.075808 -0.722543 3.153349 15 1 0 1.295037 -0.451463 2.976054 16 1 0 3.173428 -1.776669 -0.585803 17 1 0 4.248095 -1.047984 0.692417 18 1 0 1.786456 2.129739 0.308544 19 1 0 1.423560 -1.956546 1.063512 20 1 0 -0.392889 -1.147805 1.459866 21 1 0 -0.100626 1.571655 1.595284 22 1 0 4.070372 0.709341 -0.639772 23 1 0 2.402118 0.378712 -1.266056 24 1 0 2.108287 1.770694 2.716125 25 1 0 3.758633 1.117033 2.287599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.442072 0.000000 3 C 2.501506 2.512549 0.000000 4 C 1.432472 1.410120 2.675751 0.000000 5 C 3.120727 3.587340 3.242669 2.768825 0.000000 6 C 3.269080 3.936299 2.639608 3.322400 1.347764 7 C 2.989328 1.569300 1.475091 2.451738 3.574797 8 C 1.605411 2.821053 1.432337 2.509017 3.597042 9 C 4.200976 3.782013 3.836489 3.405658 1.491271 10 O 4.861070 4.270487 3.711980 4.212850 2.358038 11 C 4.428621 4.383767 3.017656 4.200290 2.294654 12 O 5.334046 5.230773 3.509246 5.220200 3.496147 13 O 4.934129 4.169489 4.803372 3.891118 2.499519 14 H 1.123911 2.917854 3.290502 2.128968 4.212041 15 H 1.116943 3.378061 3.136392 2.128170 2.817773 16 H 3.419069 1.118618 3.412385 2.126897 3.930917 17 H 2.702560 1.126587 2.978941 2.085026 4.592565 18 H 3.362454 3.475725 1.096197 3.573748 3.312824 19 H 2.208810 2.163352 3.451818 1.093329 2.346289 20 H 2.918354 3.799727 3.839339 2.660842 1.090107 21 H 3.214598 4.424475 2.719821 3.715097 2.211290 22 H 3.737345 2.146344 2.168677 3.299360 4.696551 23 H 3.784107 2.232433 2.135143 3.032714 3.410462 24 H 2.232358 3.894853 2.139362 3.380205 3.853936 25 H 2.158338 3.014228 2.112467 3.006296 4.637853 6 7 8 9 10 6 C 0.000000 7 C 3.416327 0.000000 8 C 3.129914 2.503283 0.000000 9 C 2.303204 3.684436 4.583267 0.000000 10 O 2.364599 3.632799 4.776402 1.413888 0.000000 11 C 1.494923 3.486802 4.015242 2.268433 1.412837 12 O 2.503722 4.061049 4.608389 3.401997 2.244285 13 O 3.503994 4.354578 5.526256 1.217946 2.247966 14 H 4.375157 3.668484 2.148930 5.263961 5.953718 15 H 3.016938 3.838857 2.248804 4.145488 4.912126 16 H 4.491818 2.195795 3.910152 3.727470 4.270887 17 H 4.837869 2.153253 2.971905 4.901062 5.346377 18 H 2.338298 2.228054 2.213963 3.829546 3.364701 19 H 3.306760 3.180486 3.415418 2.851194 3.950348 20 H 2.206241 4.168276 3.821343 2.267777 3.385648 21 H 1.089848 3.864673 2.844013 3.376039 3.393130 22 H 4.460451 1.122717 3.052413 4.740533 4.563512 23 H 3.297961 1.122253 3.392156 3.097964 2.803616 24 H 3.144232 3.473507 1.117092 5.025597 5.148829 25 H 4.233870 2.817086 1.123475 5.529098 5.707632 11 12 13 14 15 11 C 0.000000 12 O 1.218905 0.000000 13 O 3.403571 4.450178 0.000000 14 H 5.528258 6.386125 5.903852 0.000000 15 H 4.401618 5.359711 4.926226 1.809990 0.000000 16 H 4.726252 5.595832 3.796632 3.886126 4.239263 17 H 5.344363 6.098848 5.277461 2.745243 3.780396 18 H 2.376561 2.583384 4.917049 4.229758 3.744290 19 H 4.186010 5.329522 3.130081 2.936002 2.437131 20 H 3.364736 4.547799 2.924822 3.883374 2.373355 21 H 2.272289 2.929816 4.560202 4.216710 2.819115 22 H 4.407337 4.778127 5.329771 4.174591 4.703631 23 H 2.945563 3.483175 3.700082 4.604102 4.462097 24 H 4.149569 4.624784 6.077068 2.709887 2.380529 25 H 5.010268 5.514162 6.383705 2.144717 3.000576 16 17 18 19 20 16 H 0.000000 17 H 1.822015 0.000000 18 H 4.240705 4.037939 0.000000 19 H 2.411356 2.990184 4.171258 0.000000 20 H 4.159189 4.705069 4.100900 2.027472 0.000000 21 H 5.166029 5.156458 2.351220 3.879965 2.738470 22 H 2.643420 2.212352 2.851860 4.124772 5.270499 23 H 2.388165 3.046097 2.434029 3.440624 4.192012 24 H 4.961960 4.076656 2.455389 4.134283 4.043724 25 H 4.119760 2.733401 2.971820 4.049425 4.801017 21 22 23 24 25 21 H 0.000000 22 H 4.810019 0.000000 23 H 3.984232 1.812351 0.000000 24 H 2.484995 4.029676 4.228677 0.000000 25 H 3.947133 2.972019 3.874753 1.826075 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328101 -0.279323 1.110253 2 6 0 1.865579 -1.054349 -1.158916 3 6 0 1.204178 1.276589 -0.493950 4 6 0 1.734966 -1.243409 0.232355 5 6 0 -0.770700 -0.626504 1.236078 6 6 0 -0.784766 0.718385 1.149230 7 6 0 1.202106 0.298325 -1.597983 8 6 0 2.237727 1.200671 0.494787 9 6 0 -1.669582 -1.174196 0.179701 10 8 0 -2.246252 -0.091782 -0.523798 11 6 0 -1.753807 1.090177 0.073346 12 8 0 -2.192858 2.145190 -0.350813 13 8 0 -1.989388 -2.296599 -0.168620 14 1 0 3.436675 -0.429032 1.219006 15 1 0 1.880097 -0.297550 2.133248 16 1 0 1.425837 -1.878964 -1.773686 17 1 0 2.952654 -0.944676 -1.433577 18 1 0 0.385704 2.001653 -0.416293 19 1 0 1.028981 -1.991899 0.602106 20 1 0 -0.280270 -1.266510 1.969702 21 1 0 -0.290258 1.464703 1.770713 22 1 0 1.813425 0.639937 -2.475528 23 1 0 0.152185 0.132781 -1.958139 24 1 0 2.110380 1.931500 1.329991 25 1 0 3.249760 1.345379 0.028906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1661130 0.6940089 0.5735563 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.1071956764 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999423 0.032870 -0.004304 -0.007388 Ang= 3.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.246602058263E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 0.001620149 0.002750558 0.007981934 2 6 0.025180265 0.000817830 -0.020636560 3 6 0.011409217 -0.010234225 -0.015071214 4 6 -0.022903416 -0.005823504 0.016291982 5 6 -0.003311462 -0.011366061 0.001977749 6 6 -0.003432370 0.010177434 -0.001734346 7 6 -0.011252907 0.019510224 0.013168971 8 6 0.000584144 -0.001524191 -0.002717817 9 6 -0.001033688 -0.000432841 -0.002126063 10 8 -0.000383805 -0.000448980 0.006219984 11 6 -0.000445566 0.001927209 -0.004348857 12 8 0.000615288 -0.000984943 -0.000460363 13 8 0.000352581 0.000776795 -0.001167745 14 1 0.000370365 -0.000147312 -0.000104815 15 1 -0.001250696 0.000201360 0.000329081 16 1 -0.000304469 -0.000510239 -0.000760409 17 1 0.002080512 -0.000387727 -0.001637494 18 1 0.002186014 -0.000668221 0.000224906 19 1 -0.000796425 -0.003999878 0.001935049 20 1 -0.000387098 -0.000565918 0.000000462 21 1 0.000462396 0.000445572 0.000033026 22 1 -0.000463803 0.000461080 0.002020193 23 1 0.000607333 0.000138405 -0.000017297 24 1 0.000099405 -0.000248596 -0.000178011 25 1 0.000398034 0.000136170 0.000777653 ------------------------------------------------------------------- Cartesian Forces: Max 0.025180265 RMS 0.006818808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029823622 RMS 0.003280071 Search for a saddle point. Step number 16 out of a maximum of 150 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 --- -0.03408 -0.01012 -0.00180 0.00236 0.00827 Eigenvalues --- 0.01025 0.01162 0.01180 0.01523 0.01643 Eigenvalues --- 0.01998 0.02079 0.02282 0.02706 0.02915 Eigenvalues --- 0.03111 0.03312 0.03442 0.03643 0.03768 Eigenvalues --- 0.03868 0.04041 0.04045 0.04168 0.04239 Eigenvalues --- 0.04404 0.05143 0.06052 0.06685 0.06922 Eigenvalues --- 0.07069 0.07807 0.08104 0.08395 0.08571 Eigenvalues --- 0.09157 0.09330 0.10970 0.11228 0.12696 Eigenvalues --- 0.14685 0.14865 0.18514 0.22170 0.26562 Eigenvalues --- 0.28264 0.30326 0.30797 0.33333 0.36075 Eigenvalues --- 0.36529 0.37572 0.37776 0.38040 0.38097 Eigenvalues --- 0.38340 0.38729 0.39549 0.40799 0.41370 Eigenvalues --- 0.41853 0.42335 0.44435 0.45408 0.49100 Eigenvalues --- 0.69269 0.94814 1.28896 1.31775 Eigenvectors required to have negative eigenvalues: R13 R9 A20 D9 D80 1 0.64341 0.46527 -0.12610 0.11907 -0.11835 D78 D27 D6 D21 D86 1 0.11745 -0.11537 0.11489 -0.11325 0.11245 RFO step: Lambda0=2.930125609D-04 Lambda=-1.25034851D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.05650000 RMS(Int)= 0.00313179 Iteration 2 RMS(Cart)= 0.00407742 RMS(Int)= 0.00122332 Iteration 3 RMS(Cart)= 0.00001414 RMS(Int)= 0.00122328 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00122328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70698 0.00528 0.00000 -0.02261 -0.02431 2.68267 R2 3.03379 0.00290 0.00000 -0.00898 -0.01085 3.02293 R3 2.12388 0.00024 0.00000 0.00107 0.00107 2.12496 R4 2.11072 0.00125 0.00000 0.00322 0.00322 2.11393 R5 2.66474 0.02982 0.00000 0.14022 0.13994 2.80468 R6 2.96555 0.00517 0.00000 -0.00863 -0.00805 2.95749 R7 2.11388 0.00092 0.00000 -0.00429 -0.00429 2.10959 R8 2.12894 0.00129 0.00000 -0.00452 -0.00452 2.12442 R9 4.98814 0.00594 0.00000 -0.08446 -0.08395 4.90419 R10 2.78752 -0.01902 0.00000 -0.11566 -0.11473 2.67279 R11 2.70673 0.00251 0.00000 0.02757 0.02792 2.73465 R12 2.07151 -0.00186 0.00000 -0.00114 -0.00114 2.07037 R13 5.23232 0.00183 0.00000 0.04595 0.04603 5.27835 R14 2.06609 0.00272 0.00000 0.00017 0.00017 2.06627 R15 2.54690 0.01128 0.00000 0.02058 0.02158 2.56848 R16 2.81809 0.00060 0.00000 -0.01483 -0.01500 2.80309 R17 2.06000 0.00041 0.00000 -0.00170 -0.00170 2.05830 R18 2.82499 0.00126 0.00000 0.00438 0.00447 2.82946 R19 2.05951 0.00032 0.00000 0.00085 0.00085 2.06037 R20 2.12163 -0.00084 0.00000 0.00759 0.00759 2.12922 R21 2.12075 -0.00033 0.00000 0.00352 0.00352 2.12427 R22 2.11100 -0.00031 0.00000 -0.00226 -0.00226 2.10874 R23 2.12306 0.00056 0.00000 0.00232 0.00232 2.12539 R24 2.67186 -0.00133 0.00000 0.00335 0.00340 2.67526 R25 2.30158 -0.00014 0.00000 -0.00032 -0.00032 2.30126 R26 2.66987 -0.00183 0.00000 -0.00917 -0.00896 2.66091 R27 2.30340 -0.00073 0.00000 -0.00103 -0.00103 2.30237 A1 1.94141 -0.00287 0.00000 -0.00895 -0.01208 1.92933 A2 1.95850 0.00155 0.00000 0.01309 0.01398 1.97249 A3 1.96518 -0.00016 0.00000 -0.01194 -0.01115 1.95403 A4 1.78792 0.00036 0.00000 0.00180 0.00254 1.79046 A5 1.92153 0.00150 0.00000 0.01028 0.01153 1.93306 A6 1.88055 -0.00023 0.00000 -0.00248 -0.00294 1.87762 A7 1.93099 -0.00632 0.00000 -0.02304 -0.02884 1.90215 A8 1.98995 0.00187 0.00000 -0.01008 -0.00818 1.98177 A9 1.92087 0.00245 0.00000 0.00569 0.00721 1.92808 A10 1.89173 0.00310 0.00000 0.02220 0.02283 1.91456 A11 1.82950 0.00031 0.00000 0.01134 0.01425 1.84375 A12 1.89347 -0.00146 0.00000 -0.00385 -0.00498 1.88849 A13 1.90140 0.00293 0.00000 0.01359 0.01068 1.91207 A14 1.67377 -0.00205 0.00000 0.02431 0.02545 1.69922 A15 1.08510 -0.00004 0.00000 0.03270 0.03399 1.11909 A16 2.07432 0.00130 0.00000 -0.00893 -0.00867 2.06565 A17 2.08361 -0.00087 0.00000 0.00585 0.00418 2.08779 A18 2.12342 -0.00035 0.00000 0.00767 0.00620 2.12963 A19 2.06698 -0.00399 0.00000 0.05821 0.05789 2.12487 A20 1.57339 0.00204 0.00000 0.02064 0.02329 1.59668 A21 2.11865 0.00183 0.00000 0.01287 0.01277 2.13142 A22 1.99502 -0.00090 0.00000 -0.11128 -0.11314 1.88188 A23 2.07746 0.00210 0.00000 -0.08452 -0.08610 1.99136 A24 0.98314 0.00018 0.00000 0.00740 0.00552 0.98866 A25 1.78075 -0.00177 0.00000 -0.03222 -0.03403 1.74672 A26 1.77915 0.00220 0.00000 0.05624 0.05712 1.83627 A27 1.27241 0.00009 0.00000 -0.01909 -0.01845 1.25396 A28 1.89077 -0.00185 0.00000 -0.00145 -0.00127 1.88950 A29 2.25740 0.00110 0.00000 -0.00503 -0.00533 2.25206 A30 2.13209 0.00076 0.00000 0.00661 0.00675 2.13884 A31 1.81653 0.00068 0.00000 0.01384 0.01180 1.82834 A32 1.55862 -0.00016 0.00000 0.00323 0.00418 1.56280 A33 1.43869 -0.00026 0.00000 0.00601 0.00687 1.44556 A34 1.87687 -0.00016 0.00000 -0.00371 -0.00421 1.87265 A35 2.26770 -0.00050 0.00000 -0.00572 -0.00551 2.26220 A36 2.13438 0.00065 0.00000 0.00722 0.00726 2.14163 A37 1.94083 0.00645 0.00000 0.05985 0.05777 1.99859 A38 1.82425 -0.00327 0.00000 -0.03178 -0.02908 1.79517 A39 1.93711 -0.00048 0.00000 -0.00551 -0.00757 1.92954 A40 1.96325 -0.00218 0.00000 -0.02601 -0.02495 1.93829 A41 1.91701 -0.00210 0.00000 0.00407 0.00404 1.92105 A42 1.87910 0.00142 0.00000 -0.00425 -0.00487 1.87423 A43 1.93277 0.00443 0.00000 0.00461 0.00446 1.93723 A44 1.89959 -0.00304 0.00000 -0.00678 -0.00655 1.89305 A45 1.79980 -0.00002 0.00000 0.00059 0.00038 1.80018 A46 1.98141 -0.00033 0.00000 0.01095 0.01116 1.99257 A47 1.93577 -0.00154 0.00000 -0.01187 -0.01199 1.92378 A48 1.90547 0.00047 0.00000 0.00145 0.00146 1.90693 A49 1.89351 -0.00127 0.00000 0.00104 0.00078 1.89429 A50 2.34523 0.00223 0.00000 0.02307 0.02317 2.36841 A51 2.04442 -0.00097 0.00000 -0.02418 -0.02406 2.02036 A52 1.86293 0.00567 0.00000 0.00613 0.00630 1.86923 A53 1.89870 -0.00239 0.00000 -0.00256 -0.00246 1.89623 A54 2.34507 0.00208 0.00000 -0.00796 -0.00802 2.33705 A55 2.03921 0.00032 0.00000 0.01062 0.01057 2.04978 D1 0.61595 -0.00082 0.00000 -0.10375 -0.10561 0.51034 D2 -1.44353 0.00015 0.00000 -0.00275 -0.00249 -1.44602 D3 -2.30952 -0.00076 0.00000 -0.02207 -0.02169 -2.33120 D4 -1.37546 -0.00043 0.00000 -0.10837 -0.10964 -1.48510 D5 2.84825 0.00054 0.00000 -0.00737 -0.00653 2.84172 D6 1.98226 -0.00037 0.00000 -0.02670 -0.02572 1.95654 D7 2.78232 -0.00116 0.00000 -0.10602 -0.10784 2.67448 D8 0.72284 -0.00020 0.00000 -0.00502 -0.00472 0.71812 D9 -0.14314 -0.00111 0.00000 -0.02435 -0.02392 -0.16706 D10 0.36455 -0.00150 0.00000 0.05476 0.05431 0.41886 D11 2.55430 -0.00102 0.00000 0.06706 0.06693 2.62123 D12 -1.70707 -0.00178 0.00000 0.06613 0.06602 -1.64105 D13 2.46019 -0.00085 0.00000 0.06688 0.06636 2.52655 D14 -1.63325 -0.00037 0.00000 0.07918 0.07899 -1.55426 D15 0.38857 -0.00113 0.00000 0.07824 0.07807 0.46663 D16 -1.82634 -0.00032 0.00000 0.06915 0.06906 -1.75729 D17 0.36340 0.00017 0.00000 0.08145 0.08168 0.44509 D18 2.38522 -0.00059 0.00000 0.08051 0.08077 2.46599 D19 -1.06131 0.00182 0.00000 0.15157 0.15069 -0.91062 D20 0.75983 0.00142 0.00000 0.13831 0.13335 0.89318 D21 1.86935 0.00176 0.00000 0.08365 0.08384 1.95319 D22 3.08440 0.00124 0.00000 0.14741 0.14845 -3.05033 D23 -1.37764 0.00084 0.00000 0.13415 0.13111 -1.24653 D24 -0.26812 0.00117 0.00000 0.07949 0.08160 -0.18652 D25 0.95235 -0.00004 0.00000 0.15530 0.15534 1.10769 D26 2.77350 -0.00044 0.00000 0.14204 0.13800 2.91150 D27 -2.40016 -0.00011 0.00000 0.08738 0.08849 -2.31167 D28 0.47258 0.00018 0.00000 -0.13734 -0.13738 0.33520 D29 2.59519 -0.00096 0.00000 -0.15567 -0.15508 2.44011 D30 -1.66704 -0.00133 0.00000 -0.18077 -0.17961 -1.84665 D31 2.66640 0.00042 0.00000 -0.15018 -0.15159 2.51481 D32 -1.49418 -0.00072 0.00000 -0.16850 -0.16929 -1.66347 D33 0.52678 -0.00109 0.00000 -0.19360 -0.19382 0.33295 D34 -1.59747 0.00031 0.00000 -0.13890 -0.13921 -1.73668 D35 0.52514 -0.00083 0.00000 -0.15722 -0.15692 0.36823 D36 2.54610 -0.00120 0.00000 -0.18232 -0.18144 2.36465 D37 0.71541 0.00244 0.00000 -0.03531 -0.03574 0.67967 D38 -1.16807 0.00260 0.00000 -0.03327 -0.03335 -1.20142 D39 2.97320 0.00189 0.00000 -0.03945 -0.03937 2.93383 D40 -1.43574 0.00095 0.00000 -0.04174 -0.04257 -1.47831 D41 2.96396 0.00111 0.00000 -0.03969 -0.04018 2.92378 D42 0.82205 0.00040 0.00000 -0.04587 -0.04620 0.77585 D43 2.70361 0.00019 0.00000 -0.02981 -0.02995 2.67366 D44 0.82013 0.00035 0.00000 -0.02776 -0.02756 0.79257 D45 -1.32178 -0.00036 0.00000 -0.03394 -0.03358 -1.35536 D46 -1.39379 -0.00187 0.00000 0.03780 0.04041 -1.35338 D47 2.84999 -0.00060 0.00000 0.05507 0.05613 2.90612 D48 0.75739 0.00047 0.00000 0.07467 0.07556 0.83294 D49 0.49550 -0.00172 0.00000 0.07311 0.07533 0.57083 D50 -1.54391 -0.00045 0.00000 0.09038 0.09105 -1.45285 D51 2.64667 0.00062 0.00000 0.10998 0.11048 2.75715 D52 -2.58216 -0.00308 0.00000 -0.00723 -0.00475 -2.58691 D53 1.66162 -0.00181 0.00000 0.01004 0.01097 1.67259 D54 -0.43099 -0.00073 0.00000 0.02964 0.03040 -0.40059 D55 1.09320 -0.00060 0.00000 -0.03404 -0.03526 1.05794 D56 -1.04974 0.00026 0.00000 -0.03664 -0.03831 -1.08805 D57 3.08047 0.00107 0.00000 -0.03753 -0.03919 3.04128 D58 -0.92155 -0.00326 0.00000 -0.06304 -0.06161 -0.98316 D59 -3.06448 -0.00241 0.00000 -0.06565 -0.06467 -3.12915 D60 1.06572 -0.00159 0.00000 -0.06654 -0.06555 1.00017 D61 2.15459 -0.00189 0.00000 0.01913 0.02039 2.17499 D62 0.01166 -0.00103 0.00000 0.01652 0.01734 0.02899 D63 -2.14132 -0.00022 0.00000 0.01563 0.01646 -2.12486 D64 0.87314 -0.00007 0.00000 -0.05726 -0.05578 0.81736 D65 2.82701 -0.00191 0.00000 -0.05121 -0.05107 2.77593 D66 -1.35696 -0.00162 0.00000 -0.05862 -0.05870 -1.41566 D67 -1.24867 0.00362 0.00000 -0.10294 -0.10059 -1.34927 D68 0.70519 0.00178 0.00000 -0.09689 -0.09588 0.60931 D69 2.80441 0.00207 0.00000 -0.10429 -0.10351 2.70090 D70 3.11795 0.00051 0.00000 -0.06184 -0.06139 3.05656 D71 -1.21137 -0.00133 0.00000 -0.05578 -0.05668 -1.26805 D72 0.88784 -0.00104 0.00000 -0.06319 -0.06431 0.82354 D73 0.28220 0.00126 0.00000 0.06068 0.06054 0.34275 D74 1.91914 0.00127 0.00000 0.06778 0.06782 1.98696 D75 -1.32143 0.00117 0.00000 0.04254 0.04303 -1.27840 D76 -1.58639 0.00017 0.00000 0.01242 0.01221 -1.57419 D77 0.05054 0.00018 0.00000 0.01953 0.01948 0.07003 D78 3.09316 0.00008 0.00000 -0.00571 -0.00530 3.08785 D79 1.63735 0.00001 0.00000 0.01025 0.00980 1.64715 D80 -3.00890 0.00002 0.00000 0.01736 0.01708 -2.99182 D81 0.03372 -0.00008 0.00000 -0.00788 -0.00771 0.02600 D82 -1.89286 0.00132 0.00000 -0.01290 -0.01148 -1.90434 D83 1.25675 0.00100 0.00000 -0.00159 -0.00038 1.25638 D84 -0.02316 -0.00032 0.00000 -0.02571 -0.02585 -0.04902 D85 3.12645 -0.00064 0.00000 -0.01440 -0.01475 3.11170 D86 3.04340 -0.00015 0.00000 -0.02435 -0.02429 3.01911 D87 -0.09018 -0.00047 0.00000 -0.01304 -0.01319 -0.10336 D88 1.76249 0.00079 0.00000 0.00814 0.00656 1.76906 D89 -1.40251 0.00070 0.00000 0.01372 0.01237 -1.39014 D90 -0.06232 0.00014 0.00000 -0.00719 -0.00687 -0.06920 D91 3.05586 0.00005 0.00000 -0.00162 -0.00107 3.05479 D92 -3.11416 0.00030 0.00000 0.01652 0.01663 -3.09753 D93 0.00402 0.00021 0.00000 0.02210 0.02243 0.02646 D94 -0.01633 0.00034 0.00000 0.02029 0.02074 0.00441 D95 3.11882 0.00061 0.00000 0.01143 0.01236 3.13118 D96 0.04659 -0.00018 0.00000 -0.00858 -0.00891 0.03768 D97 -3.07625 -0.00015 0.00000 -0.01280 -0.01337 -3.08962 Item Value Threshold Converged? Maximum Force 0.029824 0.000450 NO RMS Force 0.003280 0.000300 NO Maximum Displacement 0.302642 0.001800 NO RMS Displacement 0.057501 0.001200 NO Predicted change in Energy=-8.409510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266548 -0.397909 2.485851 2 6 0 3.181798 -1.052433 0.212284 3 6 0 2.412510 1.295970 0.636164 4 6 0 2.277744 -1.273396 1.368409 5 6 0 -0.286890 -0.462438 0.615510 6 6 0 -0.148870 0.886032 0.715291 7 6 0 3.004097 0.415790 -0.299663 8 6 0 2.677807 1.083122 2.042738 9 6 0 -0.399792 -0.813031 -0.821365 10 8 0 -0.389708 0.383089 -1.578571 11 6 0 -0.269585 1.449324 -0.666734 12 8 0 -0.297927 2.580458 -1.118545 13 8 0 -0.510424 -1.843374 -1.460998 14 1 0 3.050732 -0.651429 3.250858 15 1 0 1.275917 -0.395553 3.005474 16 1 0 3.013277 -1.767091 -0.628607 17 1 0 4.256400 -1.133828 0.532310 18 1 0 1.784960 2.121144 0.281778 19 1 0 1.460618 -1.972045 1.168997 20 1 0 -0.384183 -1.202577 1.408665 21 1 0 -0.083985 1.514346 1.603978 22 1 0 4.060300 0.727951 -0.537403 23 1 0 2.424634 0.430527 -1.262804 24 1 0 2.166885 1.809027 2.718939 25 1 0 3.785097 1.110292 2.238015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.536768 0.000000 3 C 2.512344 2.507284 0.000000 4 C 1.419606 1.484171 2.675068 0.000000 5 C 3.165816 3.541537 3.221675 2.793181 0.000000 6 C 3.258470 3.886387 2.595183 3.313329 1.359182 7 C 2.994190 1.565039 1.414378 2.482620 3.526957 8 C 1.599668 2.857475 1.447113 2.483536 3.635267 9 C 4.268416 3.735442 3.805433 3.489448 1.483331 10 O 4.917843 4.245414 3.686574 4.306267 2.353610 11 C 4.447812 4.352414 2.985748 4.247811 2.302017 12 O 5.332811 5.203604 3.474965 5.260344 3.502326 13 O 5.037714 4.130128 4.774632 4.013016 2.503765 14 H 1.124479 3.067721 3.322096 2.127902 4.256819 15 H 1.118644 3.444675 3.125177 2.110509 2.856356 16 H 3.483118 1.116348 3.367923 2.184677 3.760459 17 H 2.883992 1.124194 3.051989 2.152585 4.593384 18 H 3.381641 3.468080 1.095592 3.598126 3.328488 19 H 2.204888 2.173348 3.445277 1.093421 2.374668 20 H 2.972237 3.764318 3.828967 2.663173 1.089205 21 H 3.155856 4.380697 2.686418 3.661252 2.219440 22 H 3.691229 2.122161 2.101218 3.288620 4.652344 23 H 3.842357 2.224489 2.086915 3.138186 3.417282 24 H 2.221447 3.937172 2.159054 3.367128 3.950314 25 H 2.154550 3.024059 2.117640 2.951321 4.656939 6 7 8 9 10 6 C 0.000000 7 C 3.345513 0.000000 8 C 3.129067 2.457365 0.000000 9 C 2.304580 3.656314 4.611951 0.000000 10 O 2.360669 3.626926 4.797246 1.415686 0.000000 11 C 1.497286 3.452525 4.020256 2.271369 1.408095 12 O 2.501251 4.032334 4.592463 3.408000 2.246882 13 O 3.509503 4.336401 5.568246 1.217775 2.232831 14 H 4.362378 3.707740 2.146462 5.339965 6.019156 15 H 2.986204 3.816912 2.253584 4.198450 4.939034 16 H 4.341001 2.207545 3.920757 3.549144 4.135942 17 H 4.849713 2.159110 3.112590 4.859575 5.323831 18 H 2.335194 2.175455 2.230616 3.820922 3.348270 19 H 3.311329 3.200163 3.402796 2.960740 4.064418 20 H 2.213239 4.125280 3.873274 2.263851 3.382003 21 H 1.090299 3.790373 2.829481 3.376197 3.391434 22 H 4.394468 1.126734 2.948654 4.727333 4.583179 23 H 3.277692 1.124115 3.378843 3.117481 2.832399 24 H 3.198319 3.428410 1.115897 5.098703 5.199813 25 H 4.224343 2.744468 1.124706 5.529220 5.702995 11 12 13 14 15 11 C 0.000000 12 O 1.218360 0.000000 13 O 3.395691 4.442153 0.000000 14 H 5.548441 6.383596 6.025293 0.000000 15 H 4.390588 5.323642 5.023601 1.809877 0.000000 16 H 4.596081 5.486829 3.621486 4.036874 4.255124 17 H 5.347422 6.104354 5.215299 3.012781 3.942699 18 H 2.360544 2.551527 4.901372 4.254971 3.743182 19 H 4.250797 5.389862 3.289139 2.933707 2.427363 20 H 3.369420 4.550339 2.943046 3.936506 2.440700 21 H 2.279212 2.931638 4.566203 4.150813 2.731527 22 H 4.391470 4.771127 5.325059 4.156061 4.644032 23 H 2.941439 3.472082 3.718127 4.683564 4.496683 24 H 4.186712 4.625656 6.162782 2.667952 2.395015 25 H 4.999295 5.486252 6.392053 2.160742 3.025318 16 17 18 19 20 16 H 0.000000 17 H 1.814967 0.000000 18 H 4.178030 4.094585 0.000000 19 H 2.384142 2.987369 4.200780 0.000000 20 H 4.001485 4.723106 4.125794 2.013160 0.000000 21 H 5.034411 5.196176 2.368412 3.837959 2.740426 22 H 2.707362 2.156145 2.790917 4.118267 5.221834 23 H 2.361828 3.004165 2.377625 3.551807 4.206332 24 H 4.971022 4.219931 2.486572 4.147003 4.158668 25 H 4.134315 2.857907 2.974766 4.005846 4.839430 21 22 23 24 25 21 H 0.000000 22 H 4.730648 0.000000 23 H 3.960590 1.813855 0.000000 24 H 2.529109 3.918867 4.221489 0.000000 25 H 3.941454 2.815114 3.816893 1.827055 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.376567 -0.239559 1.118361 2 6 0 1.781611 -1.119752 -1.185218 3 6 0 1.182816 1.226803 -0.535911 4 6 0 1.798948 -1.240532 0.293928 5 6 0 -0.762174 -0.637027 1.231105 6 6 0 -0.737855 0.718442 1.133691 7 6 0 1.172413 0.267981 -1.575630 8 6 0 2.270757 1.194630 0.417759 9 6 0 -1.688254 -1.160748 0.197489 10 8 0 -2.269996 -0.063973 -0.482827 11 6 0 -1.734885 1.107431 0.086559 12 8 0 -2.153860 2.174432 -0.326200 13 8 0 -2.053997 -2.263733 -0.166700 14 1 0 3.485954 -0.365936 1.251560 15 1 0 1.914248 -0.218349 2.136779 16 1 0 1.213889 -1.936067 -1.692715 17 1 0 2.829746 -1.115763 -1.591677 18 1 0 0.385150 1.975906 -0.482098 19 1 0 1.110434 -1.992746 0.688507 20 1 0 -0.276077 -1.281000 1.962798 21 1 0 -0.213192 1.450302 1.748395 22 1 0 1.824125 0.595156 -2.434558 23 1 0 0.128911 0.142796 -1.974462 24 1 0 2.203024 1.973012 1.214478 25 1 0 3.256943 1.292877 -0.113979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1705786 0.6913954 0.5711697 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.9368924103 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.006493 -0.007251 0.006205 Ang= 1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.155392756312E-03 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0000 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 0.006941585 0.008495629 0.006833398 2 6 -0.012198133 -0.002595085 0.033519722 3 6 -0.008184807 0.019038796 0.032389887 4 6 0.012776518 -0.007145493 -0.044951234 5 6 0.000512640 0.001146443 0.005825636 6 6 -0.005490149 -0.001662939 -0.002678463 7 6 0.011891089 -0.014729908 -0.026090742 8 6 -0.002287972 0.001108090 -0.006956410 9 6 -0.003218065 0.000543098 -0.006224262 10 8 0.000348239 0.001420771 0.003441270 11 6 0.000557748 -0.000343577 0.000736433 12 8 0.000134833 0.000600117 -0.002038401 13 8 0.000612752 -0.002114660 0.000387616 14 1 0.000531711 -0.000212216 -0.000000529 15 1 -0.001004828 0.000304779 0.000792935 16 1 -0.002161809 -0.000423149 0.001746503 17 1 -0.001165998 -0.000985405 0.000375004 18 1 0.000738043 0.001802403 0.002744776 19 1 -0.001307105 -0.004028023 0.004529833 20 1 -0.000354478 -0.000635214 0.000060220 21 1 0.000560792 0.000043999 -0.000718496 22 1 0.001450930 0.000927808 -0.001090487 23 1 0.000981697 -0.001546058 -0.001921782 24 1 -0.000429349 0.000452285 -0.001217916 25 1 -0.000235882 0.000537508 0.000505490 ------------------------------------------------------------------- Cartesian Forces: Max 0.044951234 RMS 0.009295387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030201600 RMS 0.003831763 Search for a saddle point. Step number 17 out of a maximum of 150 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 --- -0.03406 -0.01060 -0.00224 0.00289 0.00890 Eigenvalues --- 0.01028 0.01166 0.01214 0.01562 0.01654 Eigenvalues --- 0.02080 0.02112 0.02304 0.02722 0.02945 Eigenvalues --- 0.03151 0.03320 0.03470 0.03697 0.03774 Eigenvalues --- 0.03878 0.04038 0.04049 0.04176 0.04246 Eigenvalues --- 0.04405 0.05141 0.06085 0.06691 0.06920 Eigenvalues --- 0.07075 0.07806 0.08105 0.08419 0.08597 Eigenvalues --- 0.09163 0.09335 0.10972 0.11220 0.12738 Eigenvalues --- 0.14675 0.15068 0.18505 0.22353 0.28244 Eigenvalues --- 0.29040 0.30563 0.31550 0.33806 0.36076 Eigenvalues --- 0.36535 0.37571 0.37776 0.38042 0.38093 Eigenvalues --- 0.38340 0.38768 0.39555 0.40764 0.41373 Eigenvalues --- 0.41907 0.42581 0.44574 0.45431 0.49179 Eigenvalues --- 0.69249 0.94900 1.28902 1.31778 Eigenvectors required to have negative eigenvalues: R13 R9 A20 D27 D9 1 -0.64257 -0.45858 0.12699 0.12367 -0.12262 D6 D21 D78 D80 D86 1 -0.11956 0.11784 -0.11643 0.11639 -0.11140 RFO step: Lambda0=2.255128672D-05 Lambda=-1.53186136D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.05901503 RMS(Int)= 0.00216369 Iteration 2 RMS(Cart)= 0.00232442 RMS(Int)= 0.00056862 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00056859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68267 0.01367 0.00000 0.08294 0.08307 2.76574 R2 3.02293 -0.00086 0.00000 -0.02524 -0.02529 2.99765 R3 2.12496 0.00042 0.00000 -0.00240 -0.00240 2.12256 R4 2.11393 0.00126 0.00000 0.00034 0.00034 2.11427 R5 2.80468 -0.02869 0.00000 -0.09251 -0.09172 2.71296 R6 2.95749 0.00520 0.00000 -0.00588 -0.00541 2.95208 R7 2.10959 -0.00072 0.00000 0.00816 0.00816 2.11776 R8 2.12442 -0.00094 0.00000 0.00071 0.00071 2.12513 R9 4.90419 0.00361 0.00000 0.05368 0.05311 4.95729 R10 2.67279 0.03020 0.00000 0.11291 0.11261 2.78540 R11 2.73465 -0.00966 0.00000 -0.05024 -0.05030 2.68435 R12 2.07037 0.00005 0.00000 -0.00388 -0.00388 2.06649 R13 5.27835 0.00286 0.00000 -0.00840 -0.00815 5.27020 R14 2.06627 0.00272 0.00000 0.01011 0.01011 2.07638 R15 2.56848 0.00185 0.00000 -0.00210 -0.00229 2.56619 R16 2.80309 0.00351 0.00000 0.02047 0.02052 2.82361 R17 2.05830 0.00051 0.00000 -0.00100 -0.00100 2.05730 R18 2.82946 0.00049 0.00000 -0.01033 -0.01020 2.81926 R19 2.06037 -0.00053 0.00000 -0.00149 -0.00149 2.05888 R20 2.12922 0.00185 0.00000 -0.00007 -0.00007 2.12915 R21 2.12427 0.00112 0.00000 -0.00584 -0.00584 2.11843 R22 2.10874 -0.00025 0.00000 0.00062 0.00062 2.10936 R23 2.12539 -0.00013 0.00000 0.00455 0.00455 2.12993 R24 2.67526 -0.00037 0.00000 -0.00776 -0.00803 2.66723 R25 2.30126 0.00153 0.00000 -0.00012 -0.00012 2.30114 R26 2.66091 -0.00082 0.00000 0.00127 0.00106 2.66197 R27 2.30237 0.00131 0.00000 -0.00011 -0.00011 2.30225 A1 1.92933 0.00304 0.00000 0.03150 0.03089 1.96022 A2 1.97249 -0.00112 0.00000 0.00102 0.00077 1.97325 A3 1.95403 -0.00035 0.00000 -0.02484 -0.02448 1.92955 A4 1.79046 -0.00002 0.00000 -0.00593 -0.00566 1.78480 A5 1.93306 -0.00214 0.00000 -0.00027 -0.00005 1.93301 A6 1.87762 0.00049 0.00000 -0.00031 -0.00050 1.87712 A7 1.90215 0.00782 0.00000 0.04217 0.04234 1.94448 A8 1.98177 -0.00482 0.00000 -0.04293 -0.04255 1.93922 A9 1.92808 -0.00136 0.00000 0.01986 0.01802 1.94610 A10 1.91456 -0.00219 0.00000 -0.02925 -0.02843 1.88613 A11 1.84375 -0.00098 0.00000 0.02120 0.01903 1.86278 A12 1.88849 0.00170 0.00000 -0.00719 -0.00670 1.88179 A13 1.91207 -0.00312 0.00000 0.02194 0.02077 1.93284 A14 1.69922 0.00228 0.00000 -0.01347 -0.01238 1.68684 A15 1.11909 0.00097 0.00000 0.05053 0.04967 1.16876 A16 2.06565 -0.00130 0.00000 -0.02769 -0.02817 2.03748 A17 2.08779 0.00121 0.00000 0.02850 0.02771 2.11550 A18 2.12963 0.00010 0.00000 -0.00163 -0.00181 2.12782 A19 2.12487 -0.00159 0.00000 -0.02168 -0.02227 2.10260 A20 1.59668 -0.00287 0.00000 -0.03148 -0.03026 1.56642 A21 2.13142 -0.00107 0.00000 -0.09621 -0.09713 2.03429 A22 1.88188 0.00491 0.00000 0.02790 0.02772 1.90960 A23 1.99136 0.00332 0.00000 0.12686 0.12802 2.11938 A24 0.98866 0.00116 0.00000 0.02379 0.02368 1.01234 A25 1.74672 0.00152 0.00000 -0.01654 -0.01628 1.73044 A26 1.83627 -0.00161 0.00000 0.02061 0.02064 1.85692 A27 1.25396 0.00068 0.00000 0.00093 0.00128 1.25524 A28 1.88950 0.00015 0.00000 -0.00230 -0.00234 1.88716 A29 2.25206 -0.00031 0.00000 0.02072 0.02098 2.27304 A30 2.13884 0.00009 0.00000 -0.01851 -0.01873 2.12010 A31 1.82834 0.00047 0.00000 0.02236 0.02185 1.85019 A32 1.56280 0.00175 0.00000 -0.00052 -0.00058 1.56222 A33 1.44556 -0.00216 0.00000 -0.03450 -0.03421 1.41134 A34 1.87265 -0.00011 0.00000 0.00752 0.00730 1.87996 A35 2.26220 0.00005 0.00000 -0.00062 -0.00015 2.26204 A36 2.14163 0.00011 0.00000 -0.00488 -0.00528 2.13636 A37 1.99859 -0.00845 0.00000 -0.01684 -0.01812 1.98048 A38 1.79517 0.00463 0.00000 0.02596 0.02544 1.82061 A39 1.92954 -0.00017 0.00000 -0.00670 -0.00567 1.92387 A40 1.93829 0.00090 0.00000 -0.03200 -0.03130 1.90700 A41 1.92105 0.00515 0.00000 0.03127 0.03154 1.95259 A42 1.87423 -0.00191 0.00000 -0.00280 -0.00276 1.87147 A43 1.93723 -0.00068 0.00000 -0.01466 -0.01572 1.92151 A44 1.89305 0.00194 0.00000 0.02026 0.02078 1.91382 A45 1.80018 -0.00080 0.00000 -0.00447 -0.00457 1.79561 A46 1.99257 -0.00120 0.00000 0.01251 0.01260 2.00517 A47 1.92378 0.00087 0.00000 -0.01191 -0.01161 1.91217 A48 1.90693 -0.00007 0.00000 -0.00303 -0.00311 1.90383 A49 1.89429 -0.00207 0.00000 -0.01196 -0.01183 1.88246 A50 2.36841 -0.00063 0.00000 -0.00200 -0.00207 2.36634 A51 2.02036 0.00271 0.00000 0.01386 0.01379 2.03415 A52 1.86923 0.00255 0.00000 0.01311 0.01293 1.88216 A53 1.89623 -0.00046 0.00000 -0.00640 -0.00621 1.89003 A54 2.33705 0.00213 0.00000 0.03689 0.03670 2.37375 A55 2.04978 -0.00167 0.00000 -0.03077 -0.03093 2.01885 D1 0.51034 0.00362 0.00000 -0.03517 -0.03497 0.47537 D2 -1.44602 0.00009 0.00000 -0.04149 -0.04250 -1.48852 D3 -2.33120 0.00037 0.00000 -0.09315 -0.09138 -2.42259 D4 -1.48510 0.00239 0.00000 -0.04845 -0.04839 -1.53350 D5 2.84172 -0.00114 0.00000 -0.05477 -0.05592 2.78580 D6 1.95654 -0.00086 0.00000 -0.10642 -0.10480 1.85173 D7 2.67448 0.00284 0.00000 -0.03022 -0.03037 2.64411 D8 0.71812 -0.00069 0.00000 -0.03654 -0.03790 0.68022 D9 -0.16706 -0.00041 0.00000 -0.08820 -0.08678 -0.25384 D10 0.41886 0.00040 0.00000 0.03508 0.03556 0.45442 D11 2.62123 -0.00020 0.00000 0.05544 0.05563 2.67687 D12 -1.64105 0.00015 0.00000 0.05837 0.05864 -1.58241 D13 2.52655 0.00054 0.00000 0.04811 0.04839 2.57494 D14 -1.55426 -0.00006 0.00000 0.06848 0.06847 -1.48580 D15 0.46663 0.00029 0.00000 0.07141 0.07148 0.53811 D16 -1.75729 0.00020 0.00000 0.04458 0.04488 -1.71241 D17 0.44509 -0.00041 0.00000 0.06494 0.06495 0.51004 D18 2.46599 -0.00005 0.00000 0.06787 0.06796 2.53395 D19 -0.91062 -0.00176 0.00000 0.06592 0.06571 -0.84492 D20 0.89318 -0.00268 0.00000 0.03550 0.03605 0.92923 D21 1.95319 0.00062 0.00000 0.08595 0.08781 2.04101 D22 -3.05033 -0.00139 0.00000 0.10203 0.10123 -2.94910 D23 -1.24653 -0.00231 0.00000 0.07161 0.07157 -1.17496 D24 -0.18652 0.00099 0.00000 0.12206 0.12334 -0.06318 D25 1.10769 0.00082 0.00000 0.12705 0.12662 1.23431 D26 2.91150 -0.00009 0.00000 0.09662 0.09696 3.00845 D27 -2.31167 0.00321 0.00000 0.14708 0.14872 -2.16295 D28 0.33520 0.00203 0.00000 -0.05908 -0.05923 0.27597 D29 2.44011 0.00169 0.00000 -0.08994 -0.09043 2.34968 D30 -1.84665 0.00180 0.00000 -0.08260 -0.08287 -1.92952 D31 2.51481 -0.00021 0.00000 -0.10402 -0.10375 2.41106 D32 -1.66347 -0.00055 0.00000 -0.13488 -0.13495 -1.79842 D33 0.33295 -0.00043 0.00000 -0.12754 -0.12738 0.20557 D34 -1.73668 0.00018 0.00000 -0.11534 -0.11555 -1.85223 D35 0.36823 -0.00016 0.00000 -0.14621 -0.14675 0.22148 D36 2.36465 -0.00004 0.00000 -0.13886 -0.13919 2.22547 D37 0.67967 -0.00078 0.00000 -0.06241 -0.06346 0.61621 D38 -1.20142 -0.00118 0.00000 -0.07177 -0.07266 -1.27408 D39 2.93383 -0.00122 0.00000 -0.07007 -0.07093 2.86290 D40 -1.47831 0.00075 0.00000 -0.03277 -0.03313 -1.51144 D41 2.92378 0.00035 0.00000 -0.04213 -0.04233 2.88145 D42 0.77585 0.00031 0.00000 -0.04043 -0.04060 0.73525 D43 2.67366 0.00190 0.00000 -0.02989 -0.02989 2.64377 D44 0.79257 0.00150 0.00000 -0.03924 -0.03909 0.75348 D45 -1.35536 0.00146 0.00000 -0.03755 -0.03736 -1.39272 D46 -1.35338 0.00234 0.00000 0.10229 0.10170 -1.25168 D47 2.90612 0.00129 0.00000 0.10231 0.10204 3.00816 D48 0.83294 -0.00019 0.00000 0.10588 0.10562 0.93856 D49 0.57083 0.00229 0.00000 0.08462 0.08400 0.65483 D50 -1.45285 0.00124 0.00000 0.08464 0.08434 -1.36852 D51 2.75715 -0.00024 0.00000 0.08821 0.08791 2.84507 D52 -2.58691 0.00248 0.00000 0.02795 0.02721 -2.55970 D53 1.67259 0.00144 0.00000 0.02797 0.02754 1.70014 D54 -0.40059 -0.00005 0.00000 0.03154 0.03112 -0.36947 D55 1.05794 -0.00026 0.00000 -0.03543 -0.03538 1.02256 D56 -1.08805 -0.00141 0.00000 -0.06019 -0.06004 -1.14809 D57 3.04128 -0.00111 0.00000 -0.05612 -0.05607 2.98520 D58 -0.98316 0.00253 0.00000 -0.04136 -0.04082 -1.02399 D59 -3.12915 0.00138 0.00000 -0.06612 -0.06549 3.08854 D60 1.00017 0.00168 0.00000 -0.06205 -0.06152 0.93865 D61 2.17499 0.00232 0.00000 0.01646 0.01611 2.19110 D62 0.02899 0.00117 0.00000 -0.00831 -0.00855 0.02044 D63 -2.12486 0.00147 0.00000 -0.00423 -0.00458 -2.12945 D64 0.81736 -0.00189 0.00000 -0.04755 -0.04744 0.76992 D65 2.77593 -0.00166 0.00000 -0.04984 -0.04991 2.72602 D66 -1.41566 -0.00112 0.00000 -0.07392 -0.07409 -1.48976 D67 -1.34927 -0.00023 0.00000 -0.01831 -0.01744 -1.36671 D68 0.60931 0.00000 0.00000 -0.02061 -0.01992 0.58940 D69 2.70090 0.00054 0.00000 -0.04469 -0.04410 2.65680 D70 3.05656 -0.00148 0.00000 -0.15772 -0.15735 2.89921 D71 -1.26805 -0.00126 0.00000 -0.16001 -0.15982 -1.42787 D72 0.82354 -0.00072 0.00000 -0.18409 -0.18401 0.63953 D73 0.34275 -0.00385 0.00000 0.01008 0.01016 0.35291 D74 1.98696 -0.00182 0.00000 0.01909 0.01910 2.00606 D75 -1.27840 -0.00138 0.00000 0.03745 0.03751 -1.24088 D76 -1.57419 -0.00275 0.00000 -0.00496 -0.00502 -1.57921 D77 0.07003 -0.00073 0.00000 0.00405 0.00392 0.07395 D78 3.08785 -0.00028 0.00000 0.02241 0.02233 3.11019 D79 1.64715 -0.00175 0.00000 -0.00259 -0.00258 1.64456 D80 -2.99182 0.00028 0.00000 0.00642 0.00636 -2.98547 D81 0.02600 0.00072 0.00000 0.02478 0.02477 0.05077 D82 -1.90434 -0.00023 0.00000 -0.00068 -0.00074 -1.90508 D83 1.25638 -0.00082 0.00000 0.00548 0.00532 1.26169 D84 -0.04902 0.00085 0.00000 -0.01135 -0.01118 -0.06020 D85 3.11170 0.00026 0.00000 -0.00519 -0.00513 3.10657 D86 3.01911 -0.00010 0.00000 -0.01143 -0.01125 3.00786 D87 -0.10336 -0.00069 0.00000 -0.00527 -0.00520 -0.10856 D88 1.76906 0.00147 0.00000 0.02908 0.02860 1.79766 D89 -1.39014 0.00111 0.00000 0.00765 0.00711 -1.38303 D90 -0.06920 0.00043 0.00000 0.00518 0.00521 -0.06399 D91 3.05479 0.00007 0.00000 -0.01625 -0.01629 3.03850 D92 -3.09753 0.00002 0.00000 -0.01190 -0.01194 -3.10947 D93 0.02646 -0.00033 0.00000 -0.03333 -0.03344 -0.00698 D94 0.00441 -0.00057 0.00000 0.01453 0.01447 0.01888 D95 3.13118 -0.00014 0.00000 0.00962 0.00960 3.14078 D96 0.03768 0.00013 0.00000 -0.01237 -0.01245 0.02523 D97 -3.08962 0.00038 0.00000 0.00429 0.00339 -3.08624 Item Value Threshold Converged? Maximum Force 0.030202 0.000450 NO RMS Force 0.003832 0.000300 NO Maximum Displacement 0.340340 0.001800 NO RMS Displacement 0.058868 0.001200 NO Predicted change in Energy=-1.053035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.250424 -0.342344 2.449872 2 6 0 3.177740 -1.062955 0.223930 3 6 0 2.417578 1.323869 0.639278 4 6 0 2.287402 -1.282225 1.328586 5 6 0 -0.292359 -0.505281 0.608181 6 6 0 -0.158475 0.839314 0.743168 7 6 0 3.084063 0.405303 -0.301265 8 6 0 2.678443 1.123719 2.021195 9 6 0 -0.435108 -0.814499 -0.846674 10 8 0 -0.459519 0.409576 -1.548954 11 6 0 -0.314689 1.449099 -0.609419 12 8 0 -0.376973 2.579580 -1.059293 13 8 0 -0.550296 -1.826903 -1.513450 14 1 0 2.998761 -0.584456 3.251729 15 1 0 1.237278 -0.336731 2.924494 16 1 0 2.941890 -1.752356 -0.627538 17 1 0 4.249604 -1.233723 0.518218 18 1 0 1.810189 2.159538 0.280721 19 1 0 1.459554 -2.001736 1.263201 20 1 0 -0.372888 -1.283474 1.365242 21 1 0 -0.058903 1.440179 1.646543 22 1 0 4.156979 0.722795 -0.433559 23 1 0 2.604734 0.424730 -1.314457 24 1 0 2.201059 1.868386 2.702032 25 1 0 3.791475 1.122566 2.198791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.516747 0.000000 3 C 2.466265 2.539152 0.000000 4 C 1.463566 1.435635 2.698856 0.000000 5 C 3.143902 3.535568 3.269636 2.788869 0.000000 6 C 3.179929 3.875380 2.623287 3.290282 1.357970 7 C 2.970301 1.562174 1.473969 2.477668 3.613376 8 C 1.586287 2.874196 1.420495 2.534006 3.670955 9 C 4.278111 3.776320 3.862446 3.516047 1.494188 10 O 4.888741 4.305940 3.728536 4.322962 2.349071 11 C 4.375881 4.382003 3.006694 4.241093 2.302748 12 O 5.268311 5.248877 3.503066 5.264447 3.507706 13 O 5.075024 4.183343 4.834240 4.052946 2.512874 14 H 1.123210 3.070596 3.287002 2.165962 4.222095 15 H 1.118822 3.403798 3.061522 2.131582 2.780919 16 H 3.454955 1.120668 3.367920 2.115609 3.680022 17 H 2.919344 1.124571 3.148373 2.123508 4.600886 18 H 3.340425 3.501126 1.093539 3.629255 3.410162 19 H 2.187978 2.216655 3.516638 1.098773 2.395335 20 H 2.990638 3.736065 3.887411 2.660543 1.088674 21 H 3.025841 4.331901 2.676018 3.608009 2.217547 22 H 3.617133 2.140118 2.130207 3.258924 4.731807 23 H 3.857993 2.215441 2.158832 3.162289 3.599251 24 H 2.225612 3.960765 2.144373 3.438046 4.029348 25 H 2.140991 3.008862 2.088109 2.966903 4.675214 6 7 8 9 10 6 C 0.000000 7 C 3.434131 0.000000 8 C 3.124474 2.464644 0.000000 9 C 2.310676 3.764300 4.655702 0.000000 10 O 2.351410 3.756823 4.806534 1.411436 0.000000 11 C 1.491889 3.568751 3.998105 2.279181 1.408655 12 O 2.514982 4.157025 4.576517 3.401230 2.226096 13 O 3.514906 4.434039 5.623579 1.217711 2.238601 14 H 4.276463 3.689263 2.129479 5.351756 5.999530 15 H 2.844186 3.790350 2.241834 4.152933 4.842297 16 H 4.267066 2.186816 3.918801 3.511654 4.134312 17 H 4.876396 2.171737 3.207027 4.897469 5.399025 18 H 2.415054 2.244728 2.203642 3.893235 3.400243 19 H 3.310592 3.298549 3.439290 3.074223 4.171987 20 H 2.222427 4.192819 3.941506 2.261942 3.371418 21 H 1.089514 3.839682 2.780930 3.382490 3.381396 22 H 4.474528 1.126699 2.893549 4.860164 4.759649 23 H 3.470018 1.121023 3.408899 3.315894 3.073250 24 H 3.234739 3.455445 1.116227 5.171129 5.222805 25 H 4.219143 2.695399 1.127112 5.557975 5.711821 11 12 13 14 15 11 C 0.000000 12 O 1.218300 0.000000 13 O 3.406606 4.433215 0.000000 14 H 5.479303 6.323893 6.070125 0.000000 15 H 4.252803 5.194347 5.011126 1.808666 0.000000 16 H 4.566722 5.474207 3.603576 4.051659 4.186482 17 H 5.413120 6.199600 5.245815 3.075425 3.958392 18 H 2.410847 2.599183 4.968164 4.215341 3.680914 19 H 4.308469 5.454839 3.432179 2.886535 2.362530 20 H 3.371888 4.560875 2.934903 3.926255 2.433152 21 H 2.270435 2.953127 4.571745 4.003133 2.543748 22 H 4.533680 4.939222 5.461278 4.078201 4.574251 23 H 3.173238 3.687691 3.881194 4.692949 4.518680 24 H 4.179773 4.615151 6.244630 2.637220 2.416796 25 H 4.985303 5.487619 6.428925 2.156617 3.029870 16 17 18 19 20 16 H 0.000000 17 H 1.814346 0.000000 18 H 4.172361 4.185854 0.000000 19 H 2.415451 2.988181 4.290037 0.000000 20 H 3.895995 4.699719 4.218572 1.970826 0.000000 21 H 4.936444 5.194815 2.424140 3.781460 2.756085 22 H 2.764135 2.177710 2.842859 4.192633 5.270721 23 H 2.307647 2.968966 2.487057 3.720685 4.354880 24 H 4.974399 4.311457 2.469878 4.194987 4.283274 25 H 4.120086 2.930240 2.946150 4.009295 4.881163 21 22 23 24 25 21 H 0.000000 22 H 4.755536 0.000000 23 H 4.110185 1.809499 0.000000 24 H 2.530780 3.869100 4.287106 0.000000 25 H 3.902725 2.687504 3.773359 1.827272 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.316511 -0.196880 1.150208 2 6 0 1.809085 -1.190033 -1.105935 3 6 0 1.229479 1.219106 -0.551500 4 6 0 1.768323 -1.275377 0.326581 5 6 0 -0.795445 -0.638366 1.220505 6 6 0 -0.729953 0.714147 1.118014 7 6 0 1.290749 0.194867 -1.609690 8 6 0 2.273560 1.206295 0.411588 9 6 0 -1.741905 -1.138277 0.177960 10 8 0 -2.287321 -0.017667 -0.484540 11 6 0 -1.709869 1.138402 0.076139 12 8 0 -2.127969 2.198866 -0.353819 13 8 0 -2.136816 -2.231162 -0.186001 14 1 0 3.412195 -0.320299 1.364320 15 1 0 1.784547 -0.143984 2.133049 16 1 0 1.179074 -1.988835 -1.575934 17 1 0 2.857577 -1.304659 -1.496043 18 1 0 0.455129 1.991246 -0.554435 19 1 0 1.131238 -2.009474 0.838955 20 1 0 -0.342081 -1.311373 1.946268 21 1 0 -0.170475 1.429988 1.719343 22 1 0 2.043757 0.508134 -2.387053 23 1 0 0.305884 0.073774 -2.131291 24 1 0 2.226060 2.026831 1.166855 25 1 0 3.270727 1.245062 -0.112375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1633056 0.6834669 0.5640530 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 476.5899073207 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.008533 0.008269 0.007968 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.129473186860E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0000 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 0.005940937 -0.012165045 -0.008268947 2 6 -0.000183872 -0.005448333 -0.001162143 3 6 0.009505599 -0.006962303 -0.026867866 4 6 -0.011693541 0.017554734 0.020791320 5 6 0.000859658 -0.002794272 -0.001633354 6 6 -0.002745912 0.000589055 0.000038412 7 6 -0.007467575 0.018958695 0.007931519 8 6 0.003856752 -0.007124237 0.010530523 9 6 -0.003416939 0.004345626 0.001803145 10 8 0.000621763 -0.002830497 -0.002104838 11 6 -0.001154207 -0.002112503 -0.003543996 12 8 0.001482673 0.002851319 0.002038295 13 8 0.000888326 -0.000707287 0.000596765 14 1 0.000192513 -0.002678737 -0.000959262 15 1 -0.000647042 0.000137715 0.000519711 16 1 0.001553858 -0.001814090 -0.000673013 17 1 -0.000072330 0.001505735 0.000488002 18 1 -0.000489741 -0.001645535 -0.002085574 19 1 0.005514326 -0.002477742 -0.002814914 20 1 -0.000496344 0.000570237 0.001054868 21 1 0.000112441 0.000296589 0.000189228 22 1 -0.000509105 0.000140944 0.000397008 23 1 -0.001209198 0.000837275 0.001662528 24 1 -0.001250413 -0.000487827 -0.000321752 25 1 0.000807375 0.001460485 0.002394333 ------------------------------------------------------------------- Cartesian Forces: Max 0.026867866 RMS 0.006177771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021518104 RMS 0.002730522 Search for a saddle point. Step number 18 out of a maximum of 150 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 --- -0.03423 -0.00613 -0.00464 0.00316 0.00872 Eigenvalues --- 0.01003 0.01164 0.01206 0.01567 0.01680 Eigenvalues --- 0.02132 0.02317 0.02418 0.02720 0.02956 Eigenvalues --- 0.03207 0.03342 0.03555 0.03725 0.03822 Eigenvalues --- 0.03904 0.04045 0.04047 0.04178 0.04262 Eigenvalues --- 0.04425 0.05157 0.06095 0.06695 0.06954 Eigenvalues --- 0.07096 0.07823 0.08126 0.08450 0.08702 Eigenvalues --- 0.09175 0.09370 0.11151 0.11271 0.12942 Eigenvalues --- 0.14707 0.15184 0.18547 0.22619 0.28302 Eigenvalues --- 0.30262 0.30735 0.33257 0.34305 0.36101 Eigenvalues --- 0.36595 0.37572 0.37797 0.38043 0.38118 Eigenvalues --- 0.38342 0.38769 0.39576 0.40858 0.41393 Eigenvalues --- 0.42056 0.42856 0.44591 0.45501 0.49268 Eigenvalues --- 0.69236 0.95195 1.28907 1.31783 Eigenvectors required to have negative eigenvalues: R13 R9 A20 D27 D21 1 0.64547 0.45572 -0.12658 -0.12639 -0.12338 D80 D78 D9 D6 D92 1 -0.11766 0.11709 0.11654 0.11328 -0.11101 RFO step: Lambda0=1.318588662D-05 Lambda=-8.01540137D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.05254395 RMS(Int)= 0.00244504 Iteration 2 RMS(Cart)= 0.00280249 RMS(Int)= 0.00096072 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00096071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76574 -0.01727 0.00000 -0.08423 -0.08411 2.68163 R2 2.99765 0.00100 0.00000 -0.00311 -0.00367 2.99397 R3 2.12256 0.00002 0.00000 0.00242 0.00242 2.12498 R4 2.11427 0.00081 0.00000 0.00629 0.00629 2.12056 R5 2.71296 0.00391 0.00000 -0.02317 -0.02269 2.69027 R6 2.95208 0.00615 0.00000 -0.00097 0.00052 2.95260 R7 2.11776 0.00130 0.00000 0.00574 0.00574 2.12350 R8 2.12513 -0.00017 0.00000 0.00086 0.00086 2.12599 R9 4.95729 0.00220 0.00000 0.14395 0.14444 5.10174 R10 2.78540 -0.02152 0.00000 -0.06997 -0.06942 2.71598 R11 2.68435 0.01477 0.00000 0.09075 0.09005 2.77440 R12 2.06649 -0.00030 0.00000 0.00082 0.00082 2.06731 R13 5.27020 0.00231 0.00000 -0.00412 -0.00507 5.26513 R14 2.07638 -0.00236 0.00000 0.00040 0.00040 2.07679 R15 2.56619 -0.00072 0.00000 -0.02503 -0.02475 2.54144 R16 2.82361 -0.00123 0.00000 0.00436 0.00447 2.82808 R17 2.05730 0.00036 0.00000 0.00081 0.00081 2.05811 R18 2.81926 0.00146 0.00000 0.00421 0.00462 2.82388 R19 2.05888 0.00033 0.00000 -0.00029 -0.00029 2.05859 R20 2.12915 -0.00049 0.00000 0.00284 0.00284 2.13199 R21 2.11843 -0.00097 0.00000 -0.00168 -0.00168 2.11674 R22 2.10936 0.00001 0.00000 -0.00105 -0.00105 2.10832 R23 2.12993 0.00117 0.00000 -0.00123 -0.00123 2.12870 R24 2.66723 -0.00018 0.00000 -0.00199 -0.00277 2.66446 R25 2.30114 0.00018 0.00000 -0.00015 -0.00015 2.30099 R26 2.66197 0.00172 0.00000 0.00146 0.00088 2.66285 R27 2.30225 0.00182 0.00000 0.00078 0.00078 2.30303 A1 1.96022 -0.00026 0.00000 -0.01811 -0.01899 1.94123 A2 1.97325 -0.00073 0.00000 -0.00574 -0.00516 1.96809 A3 1.92955 -0.00070 0.00000 0.01284 0.01263 1.94218 A4 1.78480 0.00110 0.00000 0.03526 0.03499 1.81979 A5 1.93301 0.00056 0.00000 -0.01419 -0.01324 1.91976 A6 1.87712 0.00019 0.00000 -0.00938 -0.00938 1.86774 A7 1.94448 0.00070 0.00000 0.04528 0.04219 1.98668 A8 1.93922 0.00057 0.00000 -0.01742 -0.01654 1.92268 A9 1.94610 -0.00065 0.00000 0.00063 0.00113 1.94723 A10 1.88613 -0.00012 0.00000 0.00381 0.00484 1.89096 A11 1.86278 -0.00047 0.00000 -0.02206 -0.02134 1.84145 A12 1.88179 -0.00009 0.00000 -0.01186 -0.01244 1.86935 A13 1.93284 0.00175 0.00000 0.03998 0.03840 1.97124 A14 1.68684 -0.00083 0.00000 -0.05603 -0.05393 1.63291 A15 1.16876 -0.00051 0.00000 -0.02328 -0.02516 1.14360 A16 2.03748 -0.00133 0.00000 -0.02358 -0.02505 2.01243 A17 2.11550 -0.00089 0.00000 0.05253 0.05372 2.16921 A18 2.12782 0.00225 0.00000 -0.02542 -0.02644 2.10138 A19 2.10260 -0.00002 0.00000 0.03993 0.03877 2.14137 A20 1.56642 0.00481 0.00000 0.03324 0.03437 1.60080 A21 2.03429 0.00343 0.00000 0.06700 0.06636 2.10065 A22 1.90960 -0.00368 0.00000 -0.03363 -0.03474 1.87486 A23 2.11938 -0.00292 0.00000 -0.09092 -0.09162 2.02776 A24 1.01234 0.00116 0.00000 0.06090 0.05999 1.07232 A25 1.73044 -0.00145 0.00000 -0.00933 -0.00946 1.72098 A26 1.85692 0.00252 0.00000 0.00923 0.00854 1.86546 A27 1.25524 -0.00028 0.00000 -0.00393 -0.00331 1.25193 A28 1.88716 -0.00112 0.00000 -0.00643 -0.00650 1.88066 A29 2.27304 0.00045 0.00000 0.00748 0.00812 2.28116 A30 2.12010 0.00065 0.00000 -0.00039 -0.00098 2.11912 A31 1.85019 0.00014 0.00000 -0.00485 -0.00538 1.84481 A32 1.56222 -0.00171 0.00000 -0.04892 -0.04841 1.51380 A33 1.41134 0.00092 0.00000 -0.01198 -0.01206 1.39928 A34 1.87996 0.00074 0.00000 0.00690 0.00581 1.88577 A35 2.26204 -0.00084 0.00000 0.01181 0.01233 2.27437 A36 2.13636 0.00015 0.00000 -0.01224 -0.01385 2.12251 A37 1.98048 -0.00044 0.00000 -0.01297 -0.01617 1.96431 A38 1.82061 -0.00037 0.00000 0.00223 0.00222 1.82283 A39 1.92387 0.00155 0.00000 -0.00230 -0.00031 1.92356 A40 1.90700 0.00036 0.00000 -0.00527 -0.00416 1.90284 A41 1.95259 -0.00144 0.00000 0.02103 0.02162 1.97421 A42 1.87147 0.00045 0.00000 -0.00388 -0.00434 1.86714 A43 1.92151 0.00038 0.00000 0.02709 0.02626 1.94778 A44 1.91382 -0.00131 0.00000 -0.00696 -0.00619 1.90764 A45 1.79561 0.00080 0.00000 0.01102 0.01063 1.80625 A46 2.00517 0.00052 0.00000 -0.02628 -0.02581 1.97936 A47 1.91217 0.00002 0.00000 0.00415 0.00362 1.91579 A48 1.90383 -0.00039 0.00000 -0.00510 -0.00524 1.89859 A49 1.88246 0.00258 0.00000 0.01309 0.01345 1.89591 A50 2.36634 -0.00235 0.00000 -0.01325 -0.01344 2.35290 A51 2.03415 -0.00021 0.00000 0.00029 0.00010 2.03425 A52 1.88216 -0.00191 0.00000 -0.01550 -0.01597 1.86619 A53 1.89003 -0.00023 0.00000 0.00434 0.00513 1.89515 A54 2.37375 -0.00344 0.00000 -0.02574 -0.02618 2.34757 A55 2.01885 0.00368 0.00000 0.02182 0.02139 2.04025 D1 0.47537 -0.00028 0.00000 -0.00738 -0.00689 0.46847 D2 -1.48852 0.00103 0.00000 0.00180 0.00161 -1.48691 D3 -2.42259 -0.00206 0.00000 -0.06566 -0.06857 -2.49115 D4 -1.53350 -0.00102 0.00000 -0.03635 -0.03519 -1.56869 D5 2.78580 0.00028 0.00000 -0.02717 -0.02669 2.75911 D6 1.85173 -0.00281 0.00000 -0.09462 -0.09687 1.75486 D7 2.64411 -0.00027 0.00000 -0.02954 -0.02858 2.61553 D8 0.68022 0.00104 0.00000 -0.02036 -0.02008 0.66015 D9 -0.25384 -0.00205 0.00000 -0.08781 -0.09025 -0.34410 D10 0.45442 -0.00110 0.00000 -0.04822 -0.04846 0.40596 D11 2.67687 -0.00111 0.00000 -0.06749 -0.06735 2.60952 D12 -1.58241 -0.00171 0.00000 -0.07071 -0.07063 -1.65304 D13 2.57494 -0.00143 0.00000 -0.04257 -0.04308 2.53186 D14 -1.48580 -0.00144 0.00000 -0.06184 -0.06196 -1.54776 D15 0.53811 -0.00204 0.00000 -0.06506 -0.06524 0.47287 D16 -1.71241 -0.00041 0.00000 -0.04100 -0.04150 -1.75391 D17 0.51004 -0.00042 0.00000 -0.06026 -0.06039 0.44965 D18 2.53395 -0.00102 0.00000 -0.06348 -0.06367 2.47028 D19 -0.84492 -0.00250 0.00000 0.08170 0.08336 -0.76155 D20 0.92923 0.00105 0.00000 0.12001 0.12109 1.05032 D21 2.04101 0.00029 0.00000 0.16625 0.16414 2.20515 D22 -2.94910 -0.00322 0.00000 0.05798 0.05973 -2.88937 D23 -1.17496 0.00034 0.00000 0.09630 0.09745 -1.07750 D24 -0.06318 -0.00043 0.00000 0.14254 0.14051 0.07732 D25 1.23431 -0.00306 0.00000 0.08451 0.08570 1.32001 D26 3.00845 0.00050 0.00000 0.12282 0.12343 3.13188 D27 -2.16295 -0.00027 0.00000 0.16906 0.16648 -1.99647 D28 0.27597 -0.00103 0.00000 -0.14893 -0.14977 0.12620 D29 2.34968 -0.00106 0.00000 -0.16077 -0.16184 2.18784 D30 -1.92952 -0.00002 0.00000 -0.16513 -0.16583 -2.09535 D31 2.41106 0.00005 0.00000 -0.13939 -0.13959 2.27147 D32 -1.79842 0.00002 0.00000 -0.15124 -0.15166 -1.95008 D33 0.20557 0.00105 0.00000 -0.15560 -0.15565 0.04992 D34 -1.85223 -0.00035 0.00000 -0.16248 -0.16230 -2.01453 D35 0.22148 -0.00038 0.00000 -0.17432 -0.17437 0.04711 D36 2.22547 0.00066 0.00000 -0.17868 -0.17836 2.04710 D37 0.61621 0.00128 0.00000 -0.04252 -0.04518 0.57103 D38 -1.27408 0.00101 0.00000 -0.03467 -0.03697 -1.31105 D39 2.86290 0.00063 0.00000 -0.03321 -0.03521 2.82769 D40 -1.51144 0.00257 0.00000 -0.00167 -0.00197 -1.51341 D41 2.88145 0.00230 0.00000 0.00619 0.00624 2.88769 D42 0.73525 0.00192 0.00000 0.00764 0.00800 0.74325 D43 2.64377 -0.00032 0.00000 -0.00082 -0.00194 2.64183 D44 0.75348 -0.00058 0.00000 0.00703 0.00627 0.75975 D45 -1.39272 -0.00096 0.00000 0.00849 0.00802 -1.38470 D46 -1.25168 -0.00064 0.00000 0.13405 0.13244 -1.11924 D47 3.00816 -0.00015 0.00000 0.14249 0.14187 -3.13316 D48 0.93856 -0.00006 0.00000 0.13775 0.13657 1.07513 D49 0.65483 -0.00129 0.00000 0.07648 0.07500 0.72983 D50 -1.36852 -0.00081 0.00000 0.08492 0.08443 -1.28409 D51 2.84507 -0.00072 0.00000 0.08018 0.07913 2.92420 D52 -2.55970 -0.00074 0.00000 0.12873 0.12845 -2.43125 D53 1.70014 -0.00025 0.00000 0.13718 0.13789 1.83802 D54 -0.36947 -0.00017 0.00000 0.13244 0.13258 -0.23688 D55 1.02256 -0.00018 0.00000 0.00802 0.00862 1.03119 D56 -1.14809 0.00087 0.00000 0.01532 0.01561 -1.13248 D57 2.98520 0.00099 0.00000 0.03792 0.03802 3.02322 D58 -1.02399 -0.00121 0.00000 0.00494 0.00476 -1.01922 D59 3.08854 -0.00016 0.00000 0.01224 0.01175 3.10029 D60 0.93865 -0.00004 0.00000 0.03484 0.03416 0.97281 D61 2.19110 -0.00162 0.00000 -0.05122 -0.05007 2.14103 D62 0.02044 -0.00057 0.00000 -0.04392 -0.04308 -0.02264 D63 -2.12945 -0.00045 0.00000 -0.02132 -0.02067 -2.15012 D64 0.76992 0.00187 0.00000 0.00827 0.00866 0.77858 D65 2.72602 0.00085 0.00000 0.00044 0.00045 2.72647 D66 -1.48976 0.00096 0.00000 -0.00255 -0.00294 -1.49270 D67 -1.36671 0.00071 0.00000 -0.04139 -0.03903 -1.40574 D68 0.58940 -0.00032 0.00000 -0.04922 -0.04725 0.54215 D69 2.65680 -0.00021 0.00000 -0.05221 -0.05064 2.60616 D70 2.89921 0.00213 0.00000 0.04294 0.04378 2.94298 D71 -1.42787 0.00110 0.00000 0.03511 0.03556 -1.39231 D72 0.63953 0.00121 0.00000 0.03211 0.03217 0.67170 D73 0.35291 0.00275 0.00000 0.02783 0.02707 0.37997 D74 2.00606 0.00115 0.00000 -0.02527 -0.02594 1.98013 D75 -1.24088 0.00165 0.00000 0.04424 0.04408 -1.19681 D76 -1.57921 0.00092 0.00000 0.02348 0.02348 -1.55573 D77 0.07395 -0.00067 0.00000 -0.02962 -0.02953 0.04442 D78 3.11019 -0.00018 0.00000 0.03988 0.04049 -3.13251 D79 1.64456 0.00113 0.00000 0.01433 0.01402 1.65858 D80 -2.98547 -0.00046 0.00000 -0.03877 -0.03899 -3.02445 D81 0.05077 0.00004 0.00000 0.03074 0.03103 0.08180 D82 -1.90508 0.00165 0.00000 0.03300 0.03354 -1.87154 D83 1.26169 0.00042 0.00000 0.02650 0.02681 1.28851 D84 -0.06020 0.00064 0.00000 0.02386 0.02387 -0.03633 D85 3.10657 -0.00060 0.00000 0.01735 0.01715 3.12372 D86 3.00786 0.00045 0.00000 0.03252 0.03282 3.04068 D87 -0.10856 -0.00079 0.00000 0.02601 0.02610 -0.08246 D88 1.79766 0.00005 0.00000 0.00425 0.00397 1.80163 D89 -1.38303 0.00049 0.00000 0.01978 0.01926 -1.36378 D90 -0.06399 0.00040 0.00000 0.02494 0.02509 -0.03890 D91 3.03850 0.00084 0.00000 0.04047 0.04038 3.07888 D92 -3.10947 0.00002 0.00000 -0.04012 -0.03938 3.13433 D93 -0.00698 0.00046 0.00000 -0.02459 -0.02409 -0.03107 D94 0.01888 -0.00036 0.00000 -0.00763 -0.00761 0.01127 D95 3.14078 0.00056 0.00000 -0.00281 -0.00255 3.13823 D96 0.02523 -0.00002 0.00000 -0.01010 -0.01001 0.01521 D97 -3.08624 -0.00020 0.00000 -0.02095 -0.02111 -3.10734 Item Value Threshold Converged? Maximum Force 0.021518 0.000450 NO RMS Force 0.002731 0.000300 NO Maximum Displacement 0.320818 0.001800 NO RMS Displacement 0.052394 0.001200 NO Predicted change in Energy=-6.548126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.263378 -0.340694 2.453711 2 6 0 3.114383 -1.036227 0.214345 3 6 0 2.445594 1.340618 0.578054 4 6 0 2.281454 -1.234566 1.351716 5 6 0 -0.310838 -0.520112 0.622047 6 6 0 -0.196386 0.813478 0.752895 7 6 0 3.139920 0.438986 -0.299792 8 6 0 2.676922 1.123400 2.011497 9 6 0 -0.451547 -0.825154 -0.836316 10 8 0 -0.462998 0.389906 -1.551520 11 6 0 -0.321150 1.424288 -0.605186 12 8 0 -0.345147 2.566600 -1.029221 13 8 0 -0.568067 -1.844176 -1.492554 14 1 0 3.012666 -0.612634 3.246864 15 1 0 1.255474 -0.322316 2.946675 16 1 0 2.781642 -1.699213 -0.629723 17 1 0 4.186261 -1.295977 0.436362 18 1 0 1.797662 2.154214 0.238913 19 1 0 1.523109 -2.025286 1.265416 20 1 0 -0.372032 -1.304931 1.374683 21 1 0 -0.069539 1.425794 1.644905 22 1 0 4.234430 0.712113 -0.316739 23 1 0 2.774504 0.486537 -1.357576 24 1 0 2.156781 1.865789 2.661910 25 1 0 3.781487 1.161529 2.229207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.494541 0.000000 3 C 2.525490 2.495787 0.000000 4 C 1.419058 1.423630 2.693894 0.000000 5 C 3.164454 3.487798 3.325983 2.786187 0.000000 6 C 3.205515 3.830488 2.699723 3.269979 1.344873 7 C 2.992992 1.562447 1.437234 2.503042 3.698294 8 C 1.584343 2.843434 1.468148 2.480263 3.682175 9 C 4.292994 3.723480 3.883869 3.524826 1.496553 10 O 4.899875 4.236720 3.728115 4.312738 2.361288 11 C 4.376277 4.304493 3.010304 4.203870 2.299326 12 O 5.233314 5.147345 3.445954 5.197764 3.500807 13 O 5.084343 4.138445 4.848966 4.072011 2.508156 14 H 1.124490 3.063650 3.355490 2.124395 4.236024 15 H 1.122151 3.380953 3.129233 2.104455 2.810045 16 H 3.409066 1.123707 3.288194 2.095755 3.538451 17 H 2.946140 1.125026 3.162535 2.114222 4.567312 18 H 3.368499 3.451561 1.093971 3.599474 3.427037 19 H 2.190409 2.148288 3.557070 1.098987 2.458217 20 H 3.006566 3.684248 3.946209 2.654519 1.089104 21 H 3.035976 4.271465 2.733372 3.562393 2.211564 22 H 3.559332 2.143187 2.096570 3.222952 4.801995 23 H 3.933379 2.214783 2.141097 3.247392 3.801524 24 H 2.218846 3.915262 2.168335 3.368138 3.992832 25 H 2.147495 3.055295 2.131429 2.959959 4.707229 6 7 8 9 10 6 C 0.000000 7 C 3.518427 0.000000 8 C 3.152147 2.454557 0.000000 9 C 2.296914 3.845067 4.657706 0.000000 10 O 2.358140 3.814479 4.805435 1.409972 0.000000 11 C 1.494335 3.611522 3.990740 2.265042 1.409119 12 O 2.504297 4.147830 4.523461 3.398901 2.241580 13 O 3.499044 4.514939 5.622707 1.217633 2.237328 14 H 4.307168 3.701468 2.157004 5.358946 6.009145 15 H 2.865414 3.830178 2.232749 4.180644 4.867665 16 H 4.134477 2.192968 3.867060 3.355618 3.967596 17 H 4.874176 2.155655 3.257689 4.832251 5.330055 18 H 2.457229 2.243628 2.231083 3.884803 3.380683 19 H 3.358262 3.337152 3.435425 3.123597 4.208670 20 H 2.214753 4.263674 3.949487 2.263852 3.382811 21 H 1.089359 3.880240 2.787272 3.371818 3.383047 22 H 4.559224 1.128202 2.831197 4.958985 4.867682 23 H 3.658848 1.120132 3.430127 3.521314 3.244745 24 H 3.207661 3.431327 1.115673 5.126611 5.176337 25 H 4.257243 2.707308 1.126462 5.591326 5.736284 11 12 13 14 15 11 C 0.000000 12 O 1.218711 0.000000 13 O 3.395769 4.440643 0.000000 14 H 5.486499 6.298201 6.066336 0.000000 15 H 4.260527 5.168711 5.034691 1.806135 0.000000 16 H 4.402747 5.304108 3.462087 4.032611 4.125004 17 H 5.366695 6.131972 5.159930 3.121411 3.979850 18 H 2.394715 2.523857 4.958001 4.263737 3.709332 19 H 4.335897 5.462706 3.465864 2.853156 2.407980 20 H 3.372107 4.557217 2.924083 3.929443 2.466874 21 H 2.264115 2.920333 4.559044 4.027587 2.550717 22 H 4.619925 4.991921 5.566070 3.993361 4.538072 23 H 3.320925 3.763867 4.077159 4.739807 4.635545 24 H 4.124194 4.513892 6.200662 2.686502 2.383537 25 H 4.993442 5.442489 6.465632 2.185033 3.016173 16 17 18 19 20 16 H 0.000000 17 H 1.808892 0.000000 18 H 4.070829 4.200977 0.000000 19 H 2.298212 2.882985 4.312460 0.000000 20 H 3.757495 4.653876 4.238305 2.030373 0.000000 21 H 4.803003 5.194271 2.448234 3.819750 2.760685 22 H 2.832498 2.145206 2.885523 4.165073 5.305551 23 H 2.303763 2.896312 2.506820 3.841267 4.535999 24 H 4.892294 4.366763 2.466388 4.182368 4.255034 25 H 4.166175 3.068790 2.980312 4.023053 4.905646 21 22 23 24 25 21 H 0.000000 22 H 4.783465 0.000000 23 H 4.240952 1.807100 0.000000 24 H 2.486845 3.810505 4.294204 0.000000 25 H 3.904056 2.624686 3.786112 1.822878 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314703 -0.278486 1.153069 2 6 0 1.733539 -1.169715 -1.103187 3 6 0 1.245221 1.220278 -0.575519 4 6 0 1.743254 -1.272302 0.316709 5 6 0 -0.824811 -0.670265 1.214167 6 6 0 -0.746849 0.671330 1.161955 7 6 0 1.351338 0.250404 -1.630850 8 6 0 2.288433 1.143367 0.454652 9 6 0 -1.773861 -1.114166 0.145557 10 8 0 -2.286181 0.027390 -0.504365 11 6 0 -1.686771 1.148800 0.102895 12 8 0 -2.033245 2.245319 -0.300661 13 8 0 -2.183535 -2.192425 -0.244512 14 1 0 3.403386 -0.462497 1.366105 15 1 0 1.790052 -0.229077 2.143788 16 1 0 1.014832 -1.914705 -1.540415 17 1 0 2.746161 -1.390692 -1.540735 18 1 0 0.467865 1.988003 -0.519954 19 1 0 1.135026 -2.079257 0.748746 20 1 0 -0.378517 -1.381142 1.908158 21 1 0 -0.162580 1.367245 1.762818 22 1 0 2.205447 0.537567 -2.309728 23 1 0 0.432191 0.191931 -2.268381 24 1 0 2.200126 1.935888 1.234933 25 1 0 3.304521 1.218992 -0.025724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1598829 0.6836579 0.5670935 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 476.6429149806 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.013745 0.002476 0.009548 Ang= -1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.111789741442E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0000 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 0.002331712 0.015994675 0.013733057 2 6 0.011163301 -0.010279751 -0.012536100 3 6 0.004423278 -0.000484997 0.030650785 4 6 -0.013701393 -0.016298730 -0.007268202 5 6 -0.001980818 -0.014135051 -0.003811116 6 6 0.001122200 0.014227914 0.000890204 7 6 0.001562730 0.009396725 -0.006376099 8 6 -0.001523561 0.003028242 -0.016560354 9 6 -0.003157069 -0.002151096 -0.000236868 10 8 0.000618390 0.000448604 0.002339928 11 6 -0.001474906 0.002245996 -0.002292153 12 8 0.000343431 0.000124507 -0.000536796 13 8 0.000667611 -0.001133166 -0.000210715 14 1 0.001425359 0.001115449 -0.000050012 15 1 -0.000462298 -0.000698997 0.001253072 16 1 0.001948378 -0.000855731 -0.001177627 17 1 0.001199279 0.001426719 0.000711916 18 1 0.001006942 -0.002899945 -0.001796676 19 1 -0.001757184 -0.000034944 0.002633197 20 1 -0.000159258 0.000142365 0.000804054 21 1 -0.000799146 0.000387391 0.001019983 22 1 0.000819783 -0.001039344 -0.000332592 23 1 -0.001516518 0.000347708 0.000393225 24 1 -0.001101532 -0.000255953 -0.000912594 25 1 -0.000998711 0.001381411 -0.000331518 ------------------------------------------------------------------- Cartesian Forces: Max 0.030650785 RMS 0.006560728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020598770 RMS 0.003101400 Search for a saddle point. Step number 19 out of a maximum of 150 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 --- -0.03418 -0.00894 -0.00301 0.00322 0.00920 Eigenvalues --- 0.00971 0.01160 0.01199 0.01576 0.01728 Eigenvalues --- 0.02138 0.02323 0.02659 0.02756 0.03003 Eigenvalues --- 0.03233 0.03339 0.03540 0.03740 0.03837 Eigenvalues --- 0.03873 0.04049 0.04063 0.04182 0.04291 Eigenvalues --- 0.04409 0.05176 0.06070 0.06699 0.06964 Eigenvalues --- 0.07134 0.07829 0.08170 0.08456 0.08695 Eigenvalues --- 0.09184 0.09385 0.11227 0.11391 0.12927 Eigenvalues --- 0.14765 0.15338 0.18649 0.22853 0.28363 Eigenvalues --- 0.30576 0.31608 0.33942 0.34288 0.36100 Eigenvalues --- 0.36600 0.37573 0.37814 0.38044 0.38131 Eigenvalues --- 0.38346 0.38856 0.39567 0.40899 0.41433 Eigenvalues --- 0.42379 0.42856 0.44660 0.45644 0.49230 Eigenvalues --- 0.69297 0.95583 1.28905 1.31787 Eigenvectors required to have negative eigenvalues: R13 R9 A20 D9 D80 1 0.64322 0.46218 -0.12945 0.12198 -0.11899 D78 D6 D27 D21 D92 1 0.11896 0.11878 -0.11629 -0.11347 -0.11022 RFO step: Lambda0=2.523583672D-05 Lambda=-1.24674282D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.06589129 RMS(Int)= 0.00308449 Iteration 2 RMS(Cart)= 0.00396344 RMS(Int)= 0.00091084 Iteration 3 RMS(Cart)= 0.00000959 RMS(Int)= 0.00091080 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68163 0.02060 0.00000 0.07773 0.07715 2.75878 R2 2.99397 0.00027 0.00000 -0.01705 -0.01861 2.97536 R3 2.12498 0.00064 0.00000 -0.00174 -0.00174 2.12324 R4 2.12056 0.00095 0.00000 0.00217 0.00217 2.12273 R5 2.69027 0.01626 0.00000 0.05486 0.05461 2.74488 R6 2.95260 0.00804 0.00000 0.00488 0.00592 2.95852 R7 2.12350 0.00081 0.00000 -0.00408 -0.00408 2.11942 R8 2.12599 0.00095 0.00000 -0.00075 -0.00075 2.12524 R9 5.10174 0.00328 0.00000 0.16576 0.16592 5.26766 R10 2.71598 0.00679 0.00000 0.02457 0.02561 2.74159 R11 2.77440 -0.01659 0.00000 -0.09583 -0.09659 2.67781 R12 2.06731 -0.00220 0.00000 -0.00083 -0.00083 2.06647 R13 5.26513 0.00077 0.00000 -0.04044 -0.04018 5.22496 R14 2.07679 0.00103 0.00000 -0.00296 -0.00296 2.07383 R15 2.54144 0.01372 0.00000 0.03314 0.03381 2.57525 R16 2.82808 -0.00106 0.00000 -0.00897 -0.00888 2.81920 R17 2.05811 0.00046 0.00000 0.00080 0.00080 2.05891 R18 2.82388 0.00162 0.00000 0.00180 0.00192 2.82580 R19 2.05859 0.00096 0.00000 0.00121 0.00121 2.05980 R20 2.13199 0.00055 0.00000 0.00137 0.00137 2.13336 R21 2.11674 0.00014 0.00000 -0.00250 -0.00250 2.11425 R22 2.10832 -0.00019 0.00000 0.00512 0.00512 2.11343 R23 2.12870 -0.00100 0.00000 0.00107 0.00107 2.12978 R24 2.66446 0.00243 0.00000 -0.00073 -0.00101 2.66345 R25 2.30099 0.00100 0.00000 0.00025 0.00025 2.30124 R26 2.66285 0.00196 0.00000 -0.00161 -0.00188 2.66097 R27 2.30303 0.00030 0.00000 -0.00029 -0.00029 2.30274 A1 1.94123 -0.00005 0.00000 0.04189 0.04088 1.98211 A2 1.96809 0.00095 0.00000 0.00150 0.00162 1.96972 A3 1.94218 -0.00044 0.00000 -0.04043 -0.04040 1.90179 A4 1.81979 -0.00011 0.00000 -0.00364 -0.00371 1.81607 A5 1.91976 -0.00032 0.00000 -0.00356 -0.00268 1.91708 A6 1.86774 -0.00002 0.00000 0.00548 0.00517 1.87291 A7 1.98668 -0.00715 0.00000 -0.04074 -0.04335 1.94333 A8 1.92268 0.00194 0.00000 0.02248 0.02288 1.94555 A9 1.94723 0.00311 0.00000 -0.00101 -0.00023 1.94700 A10 1.89096 0.00369 0.00000 0.02807 0.02910 1.92006 A11 1.84145 -0.00012 0.00000 -0.00380 -0.00339 1.83805 A12 1.86935 -0.00124 0.00000 -0.00351 -0.00393 1.86542 A13 1.97124 0.00004 0.00000 -0.00861 -0.01036 1.96088 A14 1.63291 0.00038 0.00000 0.00173 0.00298 1.63589 A15 1.14360 -0.00045 0.00000 -0.04715 -0.04601 1.09759 A16 2.01243 0.00358 0.00000 0.03570 0.03515 2.04758 A17 2.16921 -0.00361 0.00000 -0.10772 -0.10743 2.06178 A18 2.10138 0.00001 0.00000 0.07324 0.07126 2.17264 A19 2.14137 -0.00364 0.00000 -0.00005 -0.00029 2.14108 A20 1.60080 -0.00186 0.00000 0.02113 0.02309 1.62389 A21 2.10065 0.00025 0.00000 -0.02623 -0.02685 2.07380 A22 1.87486 0.00344 0.00000 0.00596 0.00280 1.87767 A23 2.02776 0.00338 0.00000 0.03412 0.03376 2.06152 A24 1.07232 -0.00024 0.00000 0.00900 0.01007 1.08239 A25 1.72098 -0.00069 0.00000 -0.00520 -0.00588 1.71510 A26 1.86546 -0.00014 0.00000 0.00086 0.00105 1.86650 A27 1.25193 0.00088 0.00000 0.00792 0.00846 1.26040 A28 1.88066 0.00075 0.00000 -0.00046 -0.00084 1.87982 A29 2.28116 -0.00139 0.00000 -0.01439 -0.01370 2.26746 A30 2.11912 0.00061 0.00000 0.01442 0.01410 2.13322 A31 1.84481 0.00073 0.00000 0.00575 0.00448 1.84929 A32 1.51380 0.00241 0.00000 0.02225 0.02283 1.53663 A33 1.39928 -0.00165 0.00000 -0.03648 -0.03614 1.36315 A34 1.88577 -0.00164 0.00000 -0.00718 -0.00748 1.87829 A35 2.27437 0.00004 0.00000 -0.00693 -0.00678 2.26759 A36 2.12251 0.00158 0.00000 0.01477 0.01472 2.13723 A37 1.96431 0.00376 0.00000 0.02325 0.02221 1.98652 A38 1.82283 -0.00118 0.00000 -0.01530 -0.01424 1.80859 A39 1.92356 -0.00160 0.00000 -0.00462 -0.00494 1.91862 A40 1.90284 -0.00114 0.00000 -0.00440 -0.00475 1.89809 A41 1.97421 -0.00089 0.00000 -0.01135 -0.01032 1.96389 A42 1.86714 0.00089 0.00000 0.01162 0.01140 1.87853 A43 1.94778 0.00345 0.00000 -0.02712 -0.02855 1.91922 A44 1.90764 -0.00152 0.00000 -0.00341 -0.00313 1.90451 A45 1.80625 0.00017 0.00000 0.02487 0.02570 1.83195 A46 1.97936 -0.00121 0.00000 0.01575 0.01636 1.99571 A47 1.91579 -0.00146 0.00000 0.00422 0.00445 1.92024 A48 1.89859 0.00065 0.00000 -0.01355 -0.01382 1.88477 A49 1.89591 -0.00224 0.00000 0.00139 0.00161 1.89752 A50 2.35290 0.00059 0.00000 -0.00788 -0.00807 2.34483 A51 2.03425 0.00166 0.00000 0.00677 0.00658 2.04083 A52 1.86619 0.00503 0.00000 0.00665 0.00654 1.87273 A53 1.89515 -0.00190 0.00000 0.00072 0.00098 1.89613 A54 2.34757 0.00145 0.00000 -0.00967 -0.00986 2.33771 A55 2.04025 0.00045 0.00000 0.00927 0.00909 2.04933 D1 0.46847 0.00214 0.00000 0.01292 0.01183 0.48031 D2 -1.48691 0.00031 0.00000 -0.00924 -0.00797 -1.49488 D3 -2.49115 0.00193 0.00000 -0.04322 -0.04275 -2.53390 D4 -1.56869 0.00171 0.00000 -0.01132 -0.01263 -1.58132 D5 2.75911 -0.00013 0.00000 -0.03348 -0.03243 2.72668 D6 1.75486 0.00149 0.00000 -0.06746 -0.06721 1.68765 D7 2.61553 0.00138 0.00000 0.00940 0.00772 2.62325 D8 0.66015 -0.00046 0.00000 -0.01276 -0.01209 0.64806 D9 -0.34410 0.00116 0.00000 -0.04674 -0.04687 -0.39096 D10 0.40596 -0.00100 0.00000 -0.06545 -0.06612 0.33984 D11 2.60952 -0.00120 0.00000 -0.06722 -0.06766 2.54186 D12 -1.65304 -0.00104 0.00000 -0.07168 -0.07190 -1.72493 D13 2.53186 0.00004 0.00000 -0.04326 -0.04361 2.48825 D14 -1.54776 -0.00016 0.00000 -0.04503 -0.04515 -1.59291 D15 0.47287 0.00000 0.00000 -0.04949 -0.04939 0.42348 D16 -1.75391 -0.00018 0.00000 -0.04040 -0.04074 -1.79466 D17 0.44965 -0.00038 0.00000 -0.04217 -0.04228 0.40736 D18 2.47028 -0.00022 0.00000 -0.04663 -0.04652 2.42375 D19 -0.76155 0.00281 0.00000 0.11427 0.11352 -0.64803 D20 1.05032 0.00122 0.00000 0.14573 0.14519 1.19551 D21 2.20515 0.00275 0.00000 0.16249 0.16188 2.36703 D22 -2.88937 0.00161 0.00000 0.08971 0.08996 -2.79942 D23 -1.07750 0.00002 0.00000 0.12116 0.12162 -0.95588 D24 0.07732 0.00155 0.00000 0.13793 0.13832 0.21564 D25 1.32001 -0.00009 0.00000 0.08005 0.07987 1.39988 D26 3.13188 -0.00169 0.00000 0.11151 0.11153 -3.03977 D27 -1.99647 -0.00015 0.00000 0.12828 0.12823 -1.86825 D28 0.12620 0.00113 0.00000 -0.12431 -0.12265 0.00355 D29 2.18784 0.00098 0.00000 -0.12693 -0.12581 2.06204 D30 -2.09535 0.00067 0.00000 -0.12357 -0.12221 -2.21756 D31 2.27147 0.00150 0.00000 -0.10230 -0.10204 2.16943 D32 -1.95008 0.00134 0.00000 -0.10493 -0.10520 -2.05527 D33 0.04992 0.00103 0.00000 -0.10156 -0.10160 -0.05169 D34 -2.01453 0.00170 0.00000 -0.09541 -0.09484 -2.10937 D35 0.04711 0.00155 0.00000 -0.09804 -0.09800 -0.05089 D36 2.04710 0.00124 0.00000 -0.09468 -0.09441 1.95270 D37 0.57103 0.00335 0.00000 0.03680 0.03595 0.60698 D38 -1.31105 0.00437 0.00000 0.03793 0.03708 -1.27397 D39 2.82769 0.00303 0.00000 0.02155 0.02125 2.84894 D40 -1.51341 -0.00090 0.00000 -0.00175 -0.00201 -1.51542 D41 2.88769 0.00011 0.00000 -0.00062 -0.00088 2.88681 D42 0.74325 -0.00122 0.00000 -0.01699 -0.01671 0.72654 D43 2.64183 -0.00082 0.00000 -0.09275 -0.09341 2.54843 D44 0.75975 0.00020 0.00000 -0.09162 -0.09228 0.66747 D45 -1.38470 -0.00113 0.00000 -0.10799 -0.10811 -1.49280 D46 -1.11924 -0.00089 0.00000 0.09220 0.09441 -1.02483 D47 -3.13316 -0.00090 0.00000 0.10027 0.10210 -3.03105 D48 1.07513 -0.00069 0.00000 0.09579 0.09747 1.17260 D49 0.72983 0.00168 0.00000 0.10962 0.11197 0.84181 D50 -1.28409 0.00166 0.00000 0.11768 0.11967 -1.16442 D51 2.92420 0.00187 0.00000 0.11321 0.11503 3.03923 D52 -2.43125 0.00057 0.00000 0.18338 0.18142 -2.24983 D53 1.83802 0.00056 0.00000 0.19144 0.18911 2.02713 D54 -0.23688 0.00077 0.00000 0.18697 0.18448 -0.05240 D55 1.03119 0.00010 0.00000 0.01377 0.01386 1.04505 D56 -1.13248 0.00033 0.00000 0.02760 0.02812 -1.10436 D57 3.02322 0.00140 0.00000 0.03109 0.03130 3.05452 D58 -1.01922 -0.00129 0.00000 0.01143 0.01257 -1.00665 D59 3.10029 -0.00106 0.00000 0.02525 0.02683 3.12712 D60 0.97281 0.00001 0.00000 0.02874 0.03001 1.00282 D61 2.14103 -0.00019 0.00000 -0.05706 -0.05954 2.08149 D62 -0.02264 0.00004 0.00000 -0.04324 -0.04528 -0.06792 D63 -2.15012 0.00111 0.00000 -0.03974 -0.04211 -2.19223 D64 0.77858 -0.00333 0.00000 -0.00834 -0.00673 0.77185 D65 2.72647 -0.00282 0.00000 -0.01061 -0.00961 2.71686 D66 -1.49270 -0.00200 0.00000 0.00591 0.00661 -1.48609 D67 -1.40574 0.00047 0.00000 -0.01838 -0.01681 -1.42255 D68 0.54215 0.00098 0.00000 -0.02064 -0.01969 0.52246 D69 2.60616 0.00180 0.00000 -0.00412 -0.00347 2.60270 D70 2.94298 -0.00178 0.00000 -0.05587 -0.05534 2.88764 D71 -1.39231 -0.00127 0.00000 -0.05814 -0.05823 -1.45054 D72 0.67170 -0.00044 0.00000 -0.04162 -0.04200 0.62970 D73 0.37997 -0.00250 0.00000 -0.04851 -0.04885 0.33112 D74 1.98013 -0.00010 0.00000 -0.02440 -0.02466 1.95547 D75 -1.19681 -0.00091 0.00000 -0.00245 -0.00254 -1.19934 D76 -1.55573 -0.00228 0.00000 -0.04723 -0.04741 -1.60314 D77 0.04442 0.00011 0.00000 -0.02312 -0.02321 0.02121 D78 -3.13251 -0.00070 0.00000 -0.00117 -0.00109 -3.13360 D79 1.65858 -0.00179 0.00000 -0.04101 -0.04134 1.61724 D80 -3.02445 0.00061 0.00000 -0.01690 -0.01715 -3.04160 D81 0.08180 -0.00020 0.00000 0.00504 0.00498 0.08678 D82 -1.87154 0.00076 0.00000 0.02907 0.02981 -1.84173 D83 1.28851 0.00017 0.00000 0.00845 0.00910 1.29760 D84 -0.03633 0.00023 0.00000 0.02339 0.02330 -0.01302 D85 3.12372 -0.00037 0.00000 0.00278 0.00259 3.12631 D86 3.04068 -0.00031 0.00000 0.01650 0.01647 3.05716 D87 -0.08246 -0.00091 0.00000 -0.00411 -0.00424 -0.08670 D88 1.80163 0.00125 0.00000 0.02884 0.02776 1.82938 D89 -1.36378 0.00111 0.00000 0.04661 0.04572 -1.31806 D90 -0.03890 -0.00025 0.00000 0.01584 0.01603 -0.02287 D91 3.07888 -0.00038 0.00000 0.03361 0.03399 3.11287 D92 3.13433 0.00051 0.00000 -0.00334 -0.00359 3.13074 D93 -0.03107 0.00037 0.00000 0.01444 0.01437 -0.01671 D94 0.01127 -0.00036 0.00000 -0.01295 -0.01280 -0.00153 D95 3.13823 0.00011 0.00000 0.00323 0.00365 -3.14131 D96 0.01521 0.00049 0.00000 -0.00050 -0.00087 0.01434 D97 -3.10734 0.00058 0.00000 -0.01444 -0.01517 -3.12251 Item Value Threshold Converged? Maximum Force 0.020599 0.000450 NO RMS Force 0.003101 0.000300 NO Maximum Displacement 0.298474 0.001800 NO RMS Displacement 0.066018 0.001200 NO Predicted change in Energy=-8.358055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284084 -0.298730 2.437430 2 6 0 3.082012 -1.048865 0.128464 3 6 0 2.505136 1.357819 0.643696 4 6 0 2.256602 -1.226299 1.310433 5 6 0 -0.336144 -0.550821 0.627631 6 6 0 -0.224415 0.801998 0.748133 7 6 0 3.216298 0.464110 -0.250905 8 6 0 2.691146 1.168196 2.035612 9 6 0 -0.500066 -0.865260 -0.821467 10 8 0 -0.498968 0.341769 -1.549197 11 6 0 -0.344362 1.389838 -0.621585 12 8 0 -0.339357 2.528065 -1.056666 13 8 0 -0.624781 -1.894409 -1.460407 14 1 0 3.036698 -0.585852 3.220720 15 1 0 1.274608 -0.292870 2.930098 16 1 0 2.680639 -1.629010 -0.743433 17 1 0 4.134205 -1.406101 0.301863 18 1 0 1.828961 2.096476 0.204400 19 1 0 1.502579 -2.023589 1.299746 20 1 0 -0.384465 -1.319704 1.398058 21 1 0 -0.085897 1.415954 1.638062 22 1 0 4.323569 0.664058 -0.158989 23 1 0 2.932450 0.615220 -1.322508 24 1 0 2.131893 1.892646 2.678406 25 1 0 3.785538 1.247334 2.292977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.555527 0.000000 3 C 2.451633 2.527919 0.000000 4 C 1.459885 1.452528 2.680294 0.000000 5 C 3.194451 3.490131 3.422870 2.764927 0.000000 6 C 3.218368 3.839550 2.787524 3.253554 1.362763 7 C 2.945861 1.565581 1.450785 2.493246 3.797599 8 C 1.574494 2.950483 1.417035 2.539355 3.755252 9 C 4.323524 3.710440 4.014975 3.503507 1.491854 10 O 4.903959 4.191876 3.855616 4.269601 2.358349 11 C 4.372364 4.271989 3.117949 4.164359 2.307978 12 O 5.204030 5.089669 3.514519 5.141733 3.509474 13 O 5.118674 4.120652 4.980022 4.052937 2.499689 14 H 1.123570 3.127056 3.271310 2.160536 4.254574 15 H 1.123298 3.418684 3.076786 2.111615 2.821775 16 H 3.470560 1.121549 3.297889 2.135497 3.484722 17 H 3.034776 1.124631 3.226448 2.138910 4.563075 18 H 3.306142 3.386602 1.093530 3.528034 3.446010 19 H 2.209121 2.194676 3.587401 1.097422 2.449834 20 H 3.040368 3.701579 4.010983 2.644170 1.089529 21 H 3.032481 4.288341 2.775896 3.546286 2.225263 22 H 3.439164 2.134993 2.105304 3.163069 4.879306 23 H 3.923368 2.212886 2.144763 3.283343 3.980754 24 H 2.209833 4.007171 2.136679 3.408038 4.033288 25 H 2.159987 3.233047 2.090876 3.069511 4.795310 6 7 8 9 10 6 C 0.000000 7 C 3.598715 0.000000 8 C 3.208145 2.449424 0.000000 9 C 2.306378 3.987997 4.741485 0.000000 10 O 2.359008 3.937478 4.869360 1.409437 0.000000 11 C 1.495350 3.697658 4.040313 2.269287 1.408125 12 O 2.499964 4.189492 4.538212 3.405261 2.246765 13 O 3.508355 4.666840 5.709385 1.217763 2.241474 14 H 4.321419 3.631371 2.144894 5.378293 6.009453 15 H 2.864747 3.802889 2.222927 4.189432 4.859262 16 H 4.071106 2.216002 3.943039 3.272046 3.826633 17 H 4.906366 2.155411 3.422763 4.799046 5.286565 18 H 2.487503 2.190120 2.226748 3.904952 3.401963 19 H 3.357190 3.395585 3.484492 3.138767 4.209226 20 H 2.224778 4.343566 4.006932 2.268519 3.385250 21 H 1.090001 3.921568 2.816273 3.380053 3.388676 22 H 4.639618 1.128928 2.781228 5.103444 5.029256 23 H 3.779978 1.118810 3.411888 3.771608 3.449752 24 H 3.235375 3.434750 1.118381 5.175168 5.215292 25 H 4.320253 2.721913 1.127029 5.703439 5.825748 11 12 13 14 15 11 C 0.000000 12 O 1.218558 0.000000 13 O 3.401255 4.450029 0.000000 14 H 5.486185 6.276166 6.085368 0.000000 15 H 4.250533 5.143622 5.044715 1.809769 0.000000 16 H 4.275385 5.147792 3.392682 4.114542 4.154157 17 H 5.359813 6.110321 5.098234 3.224446 4.040322 18 H 2.430005 2.545222 4.971881 4.213277 3.666840 19 H 4.330611 5.446371 3.487233 2.847938 2.388599 20 H 3.379672 4.564322 2.925554 3.945249 2.480737 21 H 2.274532 2.926191 4.566116 4.032695 2.537796 22 H 4.746613 5.101297 5.720631 3.826322 4.444585 23 H 3.439306 3.799259 4.355588 4.700464 4.653787 24 H 4.156272 4.523449 6.250665 2.693646 2.361095 25 H 5.056783 5.465815 6.588578 2.186787 3.013789 16 17 18 19 20 16 H 0.000000 17 H 1.804214 0.000000 18 H 3.937383 4.194246 0.000000 19 H 2.391255 2.881409 4.275657 0.000000 20 H 3.751868 4.650536 4.241976 2.016446 0.000000 21 H 4.753634 5.249636 2.487002 3.803704 2.762348 22 H 2.880790 2.129272 2.899473 4.160449 5.340907 23 H 2.331373 2.858065 2.396509 3.985481 4.706095 24 H 4.940866 4.531991 2.500804 4.199242 4.276744 25 H 4.325961 3.335689 2.985195 4.110638 4.977900 21 22 23 24 25 21 H 0.000000 22 H 4.820594 0.000000 23 H 4.303088 1.814215 0.000000 24 H 2.495624 3.789945 4.275514 0.000000 25 H 3.930057 2.577174 3.768164 1.816460 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.291937 -0.345402 1.155074 2 6 0 1.625504 -1.246353 -1.141635 3 6 0 1.400863 1.196187 -0.530154 4 6 0 1.638411 -1.338612 0.307902 5 6 0 -0.886222 -0.662840 1.210333 6 6 0 -0.754378 0.692754 1.164480 7 6 0 1.483612 0.238593 -1.616867 8 6 0 2.360662 1.087736 0.506673 9 6 0 -1.850244 -1.061276 0.143778 10 8 0 -2.295489 0.099529 -0.520150 11 6 0 -1.655963 1.198893 0.084183 12 8 0 -1.927518 2.308600 -0.339717 13 8 0 -2.299050 -2.124858 -0.243926 14 1 0 3.364665 -0.597177 1.374785 15 1 0 1.752587 -0.293222 2.139034 16 1 0 0.806776 -1.871282 -1.585506 17 1 0 2.591939 -1.609795 -1.587402 18 1 0 0.579541 1.918082 -0.540484 19 1 0 1.033969 -2.122555 0.781633 20 1 0 -0.464223 -1.383003 1.910587 21 1 0 -0.140461 1.356849 1.772910 22 1 0 2.436014 0.425430 -2.193495 23 1 0 0.629803 0.329520 -2.334140 24 1 0 2.260059 1.858724 1.310558 25 1 0 3.400699 1.164180 0.079269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1482408 0.6733441 0.5590089 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 474.9263805225 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 -0.002354 0.006081 0.020505 Ang= -2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.174468179870E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0000 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 -0.000132944 -0.014894947 -0.008528691 2 6 -0.007214788 -0.002867297 0.014796287 3 6 0.001796845 -0.000939823 -0.028138269 4 6 0.005604705 0.007669680 0.002848954 5 6 -0.001156648 0.010944016 0.002018556 6 6 -0.000554013 -0.009245230 -0.003193237 7 6 0.004286922 0.008565044 -0.000860643 8 6 0.002203245 -0.001453231 0.016492464 9 6 -0.000221558 -0.002149411 0.000331231 10 8 -0.000590036 0.000837389 0.000150951 11 6 0.000044853 0.001087879 0.002769101 12 8 -0.000257479 -0.000563491 -0.001816228 13 8 -0.000108236 -0.000241702 -0.001266685 14 1 0.001080159 -0.000736966 -0.002050375 15 1 0.000540130 -0.000319401 0.001511639 16 1 -0.000362836 -0.000366647 0.000935601 17 1 0.000177015 0.000936599 0.001151367 18 1 -0.001668952 0.001860472 0.003468385 19 1 0.000064532 0.001847100 -0.000498895 20 1 -0.000493656 0.000468152 -0.000091864 21 1 -0.000852340 -0.000077714 -0.000496416 22 1 -0.000167507 0.000661151 -0.001332192 23 1 -0.001353001 -0.000473337 0.000339747 24 1 -0.001032960 -0.000040929 -0.000377804 25 1 0.000368546 -0.000507358 0.001837015 ------------------------------------------------------------------- Cartesian Forces: Max 0.028138269 RMS 0.005323490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017796090 RMS 0.002474071 Search for a saddle point. Step number 20 out of a maximum of 150 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 --- -0.03420 -0.00533 -0.00451 0.00309 0.00918 Eigenvalues --- 0.00965 0.01182 0.01202 0.01568 0.01734 Eigenvalues --- 0.02135 0.02450 0.02716 0.02769 0.03121 Eigenvalues --- 0.03261 0.03356 0.03553 0.03739 0.03831 Eigenvalues --- 0.03855 0.04052 0.04074 0.04192 0.04306 Eigenvalues --- 0.04412 0.05219 0.06080 0.06701 0.06979 Eigenvalues --- 0.07166 0.07832 0.08148 0.08452 0.08610 Eigenvalues --- 0.09180 0.09396 0.11224 0.11535 0.12854 Eigenvalues --- 0.14802 0.15546 0.18807 0.22917 0.28329 Eigenvalues --- 0.30603 0.32359 0.34166 0.34979 0.36111 Eigenvalues --- 0.36597 0.37574 0.37835 0.38046 0.38127 Eigenvalues --- 0.38348 0.39031 0.39578 0.40884 0.41461 Eigenvalues --- 0.42802 0.42974 0.44766 0.45825 0.49235 Eigenvalues --- 0.69382 0.95713 1.28904 1.31788 Eigenvectors required to have negative eigenvalues: R13 R9 A20 D80 D78 1 -0.64148 -0.47713 0.12501 0.11960 -0.11749 D9 D86 D92 D6 D63 1 -0.11491 -0.11250 0.11026 -0.10980 0.10259 RFO step: Lambda0=2.791730816D-04 Lambda=-7.45629586D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08763316 RMS(Int)= 0.00398065 Iteration 2 RMS(Cart)= 0.00476281 RMS(Int)= 0.00111878 Iteration 3 RMS(Cart)= 0.00001410 RMS(Int)= 0.00111872 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75878 -0.01511 0.00000 -0.03986 -0.04044 2.71834 R2 2.97536 0.00252 0.00000 0.01362 0.01251 2.98788 R3 2.12324 -0.00052 0.00000 0.00167 0.00167 2.12491 R4 2.12273 0.00018 0.00000 0.00067 0.00067 2.12340 R5 2.74488 -0.01044 0.00000 -0.06580 -0.06460 2.68028 R6 2.95852 0.00626 0.00000 0.00174 0.00333 2.96185 R7 2.11942 -0.00041 0.00000 -0.00007 -0.00007 2.11935 R8 2.12524 0.00005 0.00000 0.00513 0.00513 2.13038 R9 5.26766 0.00185 0.00000 0.05405 0.05410 5.32176 R10 2.74159 -0.00578 0.00000 -0.00302 -0.00309 2.73849 R11 2.67781 0.01780 0.00000 0.06306 0.06306 2.74087 R12 2.06647 0.00090 0.00000 0.00560 0.00560 2.07207 R13 5.22496 0.00350 0.00000 -0.09416 -0.09451 5.13044 R14 2.07383 -0.00138 0.00000 -0.00180 -0.00180 2.07203 R15 2.57525 -0.00702 0.00000 -0.03169 -0.03220 2.54304 R16 2.81920 0.00158 0.00000 0.00909 0.00896 2.82816 R17 2.05891 -0.00037 0.00000 0.00062 0.00062 2.05953 R18 2.82580 -0.00026 0.00000 -0.00405 -0.00391 2.82189 R19 2.05980 -0.00056 0.00000 0.00367 0.00367 2.06347 R20 2.13336 -0.00016 0.00000 -0.00420 -0.00420 2.12917 R21 2.11425 -0.00005 0.00000 0.00075 0.00075 2.11499 R22 2.11343 0.00027 0.00000 0.00065 0.00065 2.11409 R23 2.12978 0.00074 0.00000 -0.00650 -0.00650 2.12328 R24 2.66345 -0.00039 0.00000 0.00792 0.00782 2.67127 R25 2.30124 0.00088 0.00000 0.00057 0.00057 2.30181 R26 2.66097 -0.00103 0.00000 0.00399 0.00406 2.66503 R27 2.30274 0.00012 0.00000 -0.00085 -0.00085 2.30189 A1 1.98211 0.00144 0.00000 -0.00515 -0.00882 1.97329 A2 1.96972 -0.00105 0.00000 -0.02101 -0.02098 1.94873 A3 1.90179 -0.00036 0.00000 0.01693 0.01873 1.92051 A4 1.81607 -0.00014 0.00000 -0.00701 -0.00554 1.81053 A5 1.91708 -0.00030 0.00000 0.00433 0.00480 1.92188 A6 1.87291 0.00039 0.00000 0.01207 0.01165 1.88456 A7 1.94333 0.00643 0.00000 0.03372 0.03271 1.97604 A8 1.94555 -0.00198 0.00000 0.00064 0.00093 1.94649 A9 1.94700 -0.00239 0.00000 -0.01464 -0.01414 1.93285 A10 1.92006 -0.00295 0.00000 -0.01654 -0.01603 1.90403 A11 1.83805 -0.00075 0.00000 -0.01459 -0.01451 1.82355 A12 1.86542 0.00146 0.00000 0.00931 0.00901 1.87443 A13 1.96088 0.00150 0.00000 0.00716 0.00702 1.96790 A14 1.63589 -0.00104 0.00000 -0.03687 -0.03675 1.59914 A15 1.09759 -0.00042 0.00000 -0.08830 -0.08920 1.00839 A16 2.04758 -0.00237 0.00000 0.01742 0.01559 2.06317 A17 2.06178 0.00309 0.00000 0.05525 0.05304 2.11482 A18 2.17264 -0.00075 0.00000 -0.07816 -0.08045 2.09218 A19 2.14108 0.00109 0.00000 0.02085 0.01939 2.16047 A20 1.62389 0.00239 0.00000 0.02564 0.02532 1.64921 A21 2.07380 -0.00061 0.00000 -0.00722 -0.00669 2.06710 A22 1.87767 -0.00206 0.00000 0.00407 0.00355 1.88122 A23 2.06152 -0.00036 0.00000 -0.01282 -0.01192 2.04960 A24 1.08239 -0.00006 0.00000 -0.03531 -0.03491 1.04748 A25 1.71510 -0.00004 0.00000 0.04647 0.04466 1.75975 A26 1.86650 0.00115 0.00000 -0.04615 -0.04569 1.82082 A27 1.26040 -0.00079 0.00000 0.01271 0.01288 1.27327 A28 1.87982 0.00012 0.00000 0.00625 0.00689 1.88671 A29 2.26746 0.00050 0.00000 0.01962 0.01902 2.28648 A30 2.13322 -0.00063 0.00000 -0.02737 -0.02760 2.10562 A31 1.84929 0.00064 0.00000 -0.01393 -0.01644 1.83285 A32 1.53663 -0.00125 0.00000 0.03988 0.04138 1.57801 A33 1.36315 0.00078 0.00000 0.01410 0.01518 1.37833 A34 1.87829 0.00158 0.00000 0.01150 0.01100 1.88929 A35 2.26759 -0.00098 0.00000 -0.00175 -0.00147 2.26613 A36 2.13723 -0.00061 0.00000 -0.01031 -0.01112 2.12610 A37 1.98652 -0.00610 0.00000 -0.03224 -0.03483 1.95169 A38 1.80859 0.00174 0.00000 0.01986 0.02105 1.82964 A39 1.91862 0.00236 0.00000 -0.00925 -0.00902 1.90961 A40 1.89809 0.00225 0.00000 0.03281 0.03355 1.93164 A41 1.96389 0.00097 0.00000 -0.00220 -0.00209 1.96180 A42 1.87853 -0.00091 0.00000 -0.00488 -0.00525 1.87328 A43 1.91922 -0.00194 0.00000 0.01499 0.01187 1.93110 A44 1.90451 0.00013 0.00000 0.00200 0.00366 1.90817 A45 1.83195 0.00027 0.00000 -0.00359 -0.00349 1.82845 A46 1.99571 0.00090 0.00000 -0.03229 -0.03204 1.96367 A47 1.92024 0.00090 0.00000 0.01666 0.01806 1.93830 A48 1.88477 -0.00028 0.00000 0.00439 0.00403 1.88880 A49 1.89752 -0.00062 0.00000 -0.01300 -0.01336 1.88416 A50 2.34483 0.00140 0.00000 0.03283 0.03271 2.37754 A51 2.04083 -0.00078 0.00000 -0.01977 -0.01982 2.02101 A52 1.87273 -0.00057 0.00000 0.00475 0.00475 1.87747 A53 1.89613 -0.00051 0.00000 -0.00917 -0.00903 1.88710 A54 2.33771 0.00246 0.00000 0.04751 0.04729 2.38500 A55 2.04933 -0.00195 0.00000 -0.03845 -0.03861 2.01072 D1 0.48031 0.00039 0.00000 0.09389 0.09463 0.57494 D2 -1.49488 0.00084 0.00000 0.06348 0.06422 -1.43066 D3 -2.53390 -0.00070 0.00000 0.08737 0.08813 -2.44577 D4 -1.58132 0.00031 0.00000 0.12181 0.12239 -1.45893 D5 2.72668 0.00076 0.00000 0.09139 0.09198 2.81866 D6 1.68765 -0.00078 0.00000 0.11528 0.11590 1.80355 D7 2.62325 0.00073 0.00000 0.10847 0.10861 2.73186 D8 0.64806 0.00118 0.00000 0.07805 0.07820 0.72626 D9 -0.39096 -0.00036 0.00000 0.10194 0.10211 -0.28885 D10 0.33984 -0.00050 0.00000 -0.15100 -0.14988 0.18996 D11 2.54186 -0.00062 0.00000 -0.18021 -0.17981 2.36205 D12 -1.72493 -0.00075 0.00000 -0.17606 -0.17526 -1.90019 D13 2.48825 -0.00106 0.00000 -0.18478 -0.18423 2.30402 D14 -1.59291 -0.00118 0.00000 -0.21400 -0.21417 -1.80708 D15 0.42348 -0.00131 0.00000 -0.20985 -0.20962 0.21386 D16 -1.79466 -0.00082 0.00000 -0.17257 -0.17155 -1.96621 D17 0.40736 -0.00094 0.00000 -0.20178 -0.20148 0.20588 D18 2.42375 -0.00106 0.00000 -0.19763 -0.19694 2.22682 D19 -0.64803 -0.00319 0.00000 0.01950 0.02030 -0.62773 D20 1.19551 -0.00109 0.00000 0.06630 0.06656 1.26207 D21 2.36703 -0.00212 0.00000 0.02635 0.02707 2.39410 D22 -2.79942 -0.00260 0.00000 0.01597 0.01635 -2.78307 D23 -0.95588 -0.00050 0.00000 0.06277 0.06261 -0.89327 D24 0.21564 -0.00154 0.00000 0.02282 0.02312 0.23876 D25 1.39988 -0.00151 0.00000 0.01360 0.01383 1.41371 D26 -3.03977 0.00059 0.00000 0.06040 0.06008 -2.97969 D27 -1.86825 -0.00044 0.00000 0.02045 0.02059 -1.84765 D28 0.00355 -0.00096 0.00000 -0.09476 -0.09458 -0.09103 D29 2.06204 -0.00025 0.00000 -0.05912 -0.05930 2.00274 D30 -2.21756 0.00061 0.00000 -0.05860 -0.05859 -2.27615 D31 2.16943 -0.00108 0.00000 -0.08207 -0.08196 2.08747 D32 -2.05527 -0.00038 0.00000 -0.04643 -0.04667 -2.10194 D33 -0.05169 0.00049 0.00000 -0.04591 -0.04596 -0.09765 D34 -2.10937 -0.00117 0.00000 -0.08672 -0.08631 -2.19568 D35 -0.05089 -0.00047 0.00000 -0.05108 -0.05103 -0.10192 D36 1.95270 0.00040 0.00000 -0.05056 -0.05032 1.90238 D37 0.60698 -0.00064 0.00000 0.09942 0.09776 0.70475 D38 -1.27397 -0.00196 0.00000 0.07668 0.07570 -1.19827 D39 2.84894 -0.00154 0.00000 0.10097 0.09980 2.94874 D40 -1.51542 0.00209 0.00000 0.09665 0.09700 -1.41842 D41 2.88681 0.00077 0.00000 0.07391 0.07494 2.96175 D42 0.72654 0.00119 0.00000 0.09820 0.09904 0.82558 D43 2.54843 0.00222 0.00000 0.13875 0.13766 2.68609 D44 0.66747 0.00090 0.00000 0.11601 0.11560 0.78307 D45 -1.49280 0.00133 0.00000 0.14030 0.13970 -1.35310 D46 -1.02483 0.00050 0.00000 0.05990 0.05892 -0.96591 D47 -3.03105 0.00043 0.00000 0.03286 0.03226 -2.99879 D48 1.17260 -0.00052 0.00000 0.01853 0.01745 1.19005 D49 0.84181 -0.00121 0.00000 0.02809 0.02595 0.86776 D50 -1.16442 -0.00128 0.00000 0.00105 -0.00071 -1.16513 D51 3.03923 -0.00223 0.00000 -0.01329 -0.01552 3.02371 D52 -2.24983 -0.00039 0.00000 0.14582 0.14887 -2.10096 D53 2.02713 -0.00046 0.00000 0.11878 0.12221 2.14934 D54 -0.05240 -0.00141 0.00000 0.10445 0.10740 0.05500 D55 1.04505 -0.00008 0.00000 0.08615 0.08454 1.12959 D56 -1.10436 0.00061 0.00000 0.09542 0.09388 -1.01048 D57 3.05452 -0.00034 0.00000 0.09994 0.09794 -3.13073 D58 -1.00665 -0.00039 0.00000 0.09448 0.09389 -0.91276 D59 3.12712 0.00030 0.00000 0.10375 0.10324 -3.05283 D60 1.00282 -0.00065 0.00000 0.10827 0.10729 1.11011 D61 2.08149 -0.00115 0.00000 -0.02704 -0.02322 2.05828 D62 -0.06792 -0.00046 0.00000 -0.01777 -0.01387 -0.08179 D63 -2.19223 -0.00141 0.00000 -0.01325 -0.00982 -2.20204 D64 0.77185 0.00233 0.00000 0.12001 0.12102 0.89287 D65 2.71686 0.00275 0.00000 0.13190 0.13153 2.84839 D66 -1.48609 0.00172 0.00000 0.11405 0.11355 -1.37253 D67 -1.42255 0.00071 0.00000 0.08512 0.08729 -1.33526 D68 0.52246 0.00114 0.00000 0.09701 0.09780 0.62026 D69 2.60270 0.00011 0.00000 0.07916 0.07983 2.68252 D70 2.88764 0.00022 0.00000 0.10570 0.10670 2.99434 D71 -1.45054 0.00065 0.00000 0.11759 0.11721 -1.33333 D72 0.62970 -0.00038 0.00000 0.09974 0.09924 0.72894 D73 0.33112 0.00215 0.00000 -0.08564 -0.08605 0.24507 D74 1.95547 0.00148 0.00000 -0.04323 -0.04316 1.91231 D75 -1.19934 0.00084 0.00000 -0.09242 -0.09225 -1.29159 D76 -1.60314 0.00089 0.00000 -0.05571 -0.05628 -1.65942 D77 0.02121 0.00022 0.00000 -0.01330 -0.01338 0.00783 D78 -3.13360 -0.00042 0.00000 -0.06249 -0.06248 3.08711 D79 1.61724 0.00103 0.00000 -0.03233 -0.03266 1.58457 D80 -3.04160 0.00036 0.00000 0.01007 0.01023 -3.03137 D81 0.08678 -0.00028 0.00000 -0.03911 -0.03886 0.04792 D82 -1.84173 -0.00068 0.00000 -0.02538 -0.02343 -1.86516 D83 1.29760 -0.00035 0.00000 0.01336 0.01508 1.31268 D84 -0.01302 -0.00021 0.00000 0.01036 0.01020 -0.00283 D85 3.12631 0.00012 0.00000 0.04910 0.04871 -3.10817 D86 3.05716 -0.00028 0.00000 -0.00841 -0.00817 3.04898 D87 -0.08670 0.00005 0.00000 0.03032 0.03034 -0.05636 D88 1.82938 0.00020 0.00000 0.01121 0.00985 1.83923 D89 -1.31806 0.00005 0.00000 -0.01477 -0.01604 -1.33410 D90 -0.02287 -0.00016 0.00000 0.01241 0.01254 -0.01033 D91 3.11287 -0.00031 0.00000 -0.01357 -0.01335 3.09953 D92 3.13074 0.00043 0.00000 0.05704 0.05683 -3.09562 D93 -0.01671 0.00028 0.00000 0.03107 0.03094 0.01423 D94 -0.00153 0.00011 0.00000 -0.00244 -0.00217 -0.00371 D95 -3.14131 -0.00016 0.00000 -0.03359 -0.03184 3.11003 D96 0.01434 -0.00001 0.00000 -0.00587 -0.00600 0.00833 D97 -3.12251 0.00009 0.00000 0.01489 0.01333 -3.10918 Item Value Threshold Converged? Maximum Force 0.017796 0.000450 NO RMS Force 0.002474 0.000300 NO Maximum Displacement 0.368983 0.001800 NO RMS Displacement 0.087796 0.001200 NO Predicted change in Energy=-6.731095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327019 -0.362722 2.430916 2 6 0 3.025351 -1.008528 0.097389 3 6 0 2.556881 1.380430 0.661963 4 6 0 2.242014 -1.199868 1.264211 5 6 0 -0.310422 -0.486028 0.675773 6 6 0 -0.209689 0.855694 0.700250 7 6 0 3.281633 0.501791 -0.234005 8 6 0 2.663340 1.143897 2.088988 9 6 0 -0.495616 -0.912528 -0.746762 10 8 0 -0.501794 0.248852 -1.552589 11 6 0 -0.335618 1.359678 -0.699760 12 8 0 -0.356078 2.445259 -1.251923 13 8 0 -0.664632 -1.966140 -1.334143 14 1 0 3.168661 -0.677374 3.106953 15 1 0 1.370465 -0.421605 3.017545 16 1 0 2.563070 -1.506554 -0.794829 17 1 0 4.055460 -1.446398 0.231762 18 1 0 1.820400 2.097742 0.280711 19 1 0 1.455002 -1.962307 1.224881 20 1 0 -0.360820 -1.214232 1.485075 21 1 0 -0.114094 1.534640 1.550092 22 1 0 4.393354 0.639044 -0.112726 23 1 0 3.037392 0.693323 -1.309311 24 1 0 1.997502 1.816520 2.685467 25 1 0 3.719181 1.289384 2.444641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.519936 0.000000 3 C 2.494115 2.499065 0.000000 4 C 1.438486 1.418344 2.668292 0.000000 5 C 3.170461 3.425625 3.421298 2.714914 0.000000 6 C 3.303730 3.782096 2.816154 3.248729 1.345721 7 C 2.959810 1.567344 1.449148 2.494214 3.834885 8 C 1.581115 2.954733 1.450407 2.520121 3.673839 9 C 4.285696 3.622018 4.069386 3.408987 1.496598 10 O 4.923872 4.091966 3.942107 4.190660 2.354202 11 C 4.456167 4.188073 3.197072 4.129485 2.302033 12 O 5.352296 5.018301 3.644469 5.134975 3.508639 13 O 5.069180 4.072134 5.055899 3.973311 2.521102 14 H 1.124453 3.031117 3.253737 2.127762 4.248678 15 H 1.123653 3.407409 3.194320 2.107006 2.883302 16 H 3.430670 1.121511 3.233722 2.106365 3.385424 17 H 2.999690 1.127348 3.228277 2.101265 4.492258 18 H 3.306648 3.336828 1.096491 3.466881 3.372291 19 H 2.184858 2.155673 3.564394 1.096470 2.365933 20 H 2.973914 3.665261 3.990334 2.612228 1.089858 21 H 3.214789 4.293502 2.818982 3.620844 2.210448 22 H 3.426863 2.151761 2.126601 3.147351 4.900309 23 H 3.950843 2.207996 2.142179 3.292387 4.066852 24 H 2.218665 3.966801 2.144212 3.343405 3.829766 25 H 2.160499 3.357289 2.130064 3.125990 4.745385 6 7 8 9 10 6 C 0.000000 7 C 3.631448 0.000000 8 C 3.204052 2.488148 0.000000 9 C 2.302653 4.065812 4.716923 0.000000 10 O 2.351354 4.014594 4.907164 1.413576 0.000000 11 C 1.493280 3.746652 4.100905 2.278317 1.410272 12 O 2.521731 4.248078 4.687442 3.398440 2.221675 13 O 3.508344 4.782676 5.697854 1.218064 2.231686 14 H 4.422190 3.544741 2.146772 5.322907 6.003454 15 H 3.081921 3.883015 2.232609 4.230044 4.984074 16 H 3.937470 2.205517 3.918078 3.116205 3.612346 17 H 4.869355 2.147368 3.478062 4.685597 5.179416 18 H 2.416601 2.224229 2.211387 3.934636 3.488835 19 H 3.314750 3.396573 3.443147 2.965523 4.053716 20 H 2.218870 4.378063 3.882142 2.256168 3.374594 21 H 1.091942 3.972498 2.856087 3.377829 3.380856 22 H 4.679303 1.126708 2.845236 5.168308 5.117415 23 H 3.822072 1.119206 3.448386 3.921398 3.575273 24 H 3.120251 3.449757 1.118727 5.044159 5.163834 25 H 4.320533 2.826110 1.123591 5.726953 5.905691 11 12 13 14 15 11 C 0.000000 12 O 1.218109 0.000000 13 O 3.401729 4.422942 0.000000 14 H 5.560631 6.416730 6.006528 0.000000 15 H 4.461171 5.424779 5.046226 1.818494 0.000000 16 H 4.077586 4.934287 3.304563 4.034622 4.139277 17 H 5.293710 6.066959 5.000146 3.105564 4.002498 18 H 2.480821 2.684547 5.029739 4.184103 3.746974 19 H 4.236289 5.370402 3.322870 2.851293 2.365281 20 H 3.376263 4.569798 2.933540 3.921217 2.444191 21 H 2.267491 2.956192 4.569175 4.253623 2.860810 22 H 4.819450 5.207426 5.819112 3.687704 4.478999 23 H 3.491815 3.819451 4.558326 4.625952 4.769004 24 H 4.136655 4.630085 6.128028 2.787252 2.347904 25 H 5.131627 5.622132 6.640441 2.147060 2.961785 16 17 18 19 20 16 H 0.000000 17 H 1.812385 0.000000 18 H 3.833966 4.190325 0.000000 19 H 2.348351 2.831047 4.184372 0.000000 20 H 3.719213 4.596545 4.144561 1.981042 0.000000 21 H 4.681316 5.292426 2.381318 3.846617 2.760688 22 H 2.901516 2.140540 2.983737 4.146098 5.346940 23 H 2.308491 2.826620 2.445738 3.997306 4.795331 24 H 4.845115 4.571925 2.427612 4.087438 4.023441 25 H 4.432609 3.534745 2.990218 4.145819 4.882137 21 22 23 24 25 21 H 0.000000 22 H 4.887141 0.000000 23 H 4.337725 1.809253 0.000000 24 H 2.413994 3.867356 4.277990 0.000000 25 H 3.943902 2.723523 3.861643 1.816604 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.324470 -0.497390 1.095587 2 6 0 1.547575 -1.124952 -1.217998 3 6 0 1.465307 1.254349 -0.458073 4 6 0 1.588442 -1.332491 0.184484 5 6 0 -0.840347 -0.659098 1.193582 6 6 0 -0.759876 0.684026 1.171043 7 6 0 1.546382 0.390321 -1.618639 8 6 0 2.382409 1.015531 0.639912 9 6 0 -1.811184 -1.084530 0.137036 10 8 0 -2.297212 0.078884 -0.502058 11 6 0 -1.680315 1.189859 0.109529 12 8 0 -2.029973 2.276527 -0.315537 13 8 0 -2.277120 -2.139102 -0.255979 14 1 0 3.405812 -0.800069 1.154569 15 1 0 1.886201 -0.573687 2.127428 16 1 0 0.659431 -1.627975 -1.682707 17 1 0 2.469747 -1.546184 -1.711024 18 1 0 0.635852 1.960522 -0.333105 19 1 0 0.933525 -2.107669 0.599730 20 1 0 -0.403483 -1.390338 1.873455 21 1 0 -0.197126 1.362027 1.815995 22 1 0 2.520676 0.545513 -2.162825 23 1 0 0.721555 0.580872 -2.350740 24 1 0 2.178057 1.675396 1.519894 25 1 0 3.447013 1.177368 0.319158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1549452 0.6672827 0.5570019 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 474.8544706747 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 -0.024822 -0.001700 -0.001567 Ang= -2.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.308523280353E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 0.002876918 -0.001592474 0.001860377 2 6 0.013033740 -0.003687557 -0.010248118 3 6 0.003306815 -0.006473211 0.005564885 4 6 -0.014221706 -0.006887821 0.013139975 5 6 -0.005056444 -0.013981787 -0.002618502 6 6 -0.001120318 0.014714233 0.001503309 7 6 -0.001265100 0.016183266 0.003226441 8 6 -0.000260285 0.002311950 -0.011217065 9 6 -0.001988606 0.004327001 -0.004947060 10 8 0.000559492 -0.003799805 0.002170600 11 6 -0.002311037 -0.002714685 -0.005351501 12 8 0.001617110 0.002975689 0.003768623 13 8 0.001631124 -0.000650470 0.003183206 14 1 0.000292353 0.000266590 0.000078717 15 1 0.001891176 0.000537968 0.001046264 16 1 0.000288425 -0.001970602 -0.000635277 17 1 0.001198239 0.001211956 -0.000815668 18 1 0.002621929 -0.000229352 -0.001304770 19 1 -0.001469363 -0.001629231 0.000114967 20 1 -0.000705322 0.001432584 0.001878555 21 1 0.000745491 -0.000575234 -0.000651113 22 1 -0.000901959 0.000387115 0.000884330 23 1 -0.001003800 0.000175684 0.000058929 24 1 0.000051667 -0.000543145 -0.000245799 25 1 0.000189463 0.000211338 -0.000444304 ------------------------------------------------------------------- Cartesian Forces: Max 0.016183266 RMS 0.004961456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017607018 RMS 0.002390848 Search for a saddle point. Step number 21 out of a maximum of 150 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 --- -0.03376 -0.00627 -0.00089 0.00305 0.00960 Eigenvalues --- 0.01063 0.01178 0.01218 0.01598 0.01738 Eigenvalues --- 0.02122 0.02438 0.02722 0.02772 0.03099 Eigenvalues --- 0.03238 0.03392 0.03599 0.03725 0.03790 Eigenvalues --- 0.03868 0.04059 0.04082 0.04187 0.04305 Eigenvalues --- 0.04415 0.05246 0.06071 0.06713 0.06995 Eigenvalues --- 0.07170 0.07840 0.08134 0.08451 0.08705 Eigenvalues --- 0.09182 0.09393 0.11231 0.11618 0.13166 Eigenvalues --- 0.14825 0.15567 0.18913 0.22990 0.28354 Eigenvalues --- 0.30629 0.32746 0.34294 0.34906 0.36128 Eigenvalues --- 0.36575 0.37574 0.37831 0.38046 0.38104 Eigenvalues --- 0.38345 0.39113 0.39584 0.40830 0.41474 Eigenvalues --- 0.42810 0.43220 0.44771 0.45987 0.49262 Eigenvalues --- 0.69472 0.95817 1.28908 1.31791 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 A20 1 0.63186 0.48568 0.12854 0.12431 -0.12384 D80 D78 D86 D92 A13 1 -0.12223 0.11162 0.11119 -0.10529 0.10152 RFO step: Lambda0=4.887402219D-04 Lambda=-8.73029730D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.08773536 RMS(Int)= 0.00346497 Iteration 2 RMS(Cart)= 0.00434202 RMS(Int)= 0.00115460 Iteration 3 RMS(Cart)= 0.00001007 RMS(Int)= 0.00115458 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71834 0.00143 0.00000 0.01002 0.00882 2.72717 R2 2.98788 0.00385 0.00000 0.01118 0.01053 2.99840 R3 2.12491 0.00019 0.00000 0.00139 0.00139 2.12629 R4 2.12340 -0.00109 0.00000 -0.00533 -0.00533 2.11807 R5 2.68028 0.01761 0.00000 0.07603 0.07593 2.75621 R6 2.96185 0.00819 0.00000 -0.00577 -0.00491 2.95694 R7 2.11935 0.00126 0.00000 -0.00159 -0.00159 2.11776 R8 2.13038 0.00053 0.00000 -0.00325 -0.00325 2.12713 R9 5.32176 0.00345 0.00000 -0.08465 -0.08412 5.23764 R10 2.73849 -0.00850 0.00000 -0.00508 -0.00422 2.73427 R11 2.74087 -0.00823 0.00000 -0.03586 -0.03520 2.70567 R12 2.07207 -0.00146 0.00000 0.00308 0.00308 2.07515 R13 5.13044 0.00370 0.00000 -0.10657 -0.10733 5.02312 R14 2.07203 0.00218 0.00000 -0.00071 -0.00071 2.07131 R15 2.54304 0.01035 0.00000 0.04328 0.04295 2.58599 R16 2.82816 -0.00106 0.00000 -0.00949 -0.00982 2.81834 R17 2.05953 0.00047 0.00000 -0.00267 -0.00267 2.05686 R18 2.82189 -0.00037 0.00000 -0.00432 -0.00416 2.81773 R19 2.06347 -0.00080 0.00000 -0.00406 -0.00406 2.05941 R20 2.12917 -0.00075 0.00000 -0.00196 -0.00196 2.12720 R21 2.11499 0.00019 0.00000 0.00149 0.00149 2.11648 R22 2.11409 -0.00049 0.00000 0.00195 0.00195 2.11604 R23 2.12328 0.00006 0.00000 0.00011 0.00011 2.12339 R24 2.67127 -0.00048 0.00000 -0.00137 -0.00130 2.66997 R25 2.30181 -0.00120 0.00000 0.00025 0.00025 2.30206 R26 2.66503 0.00305 0.00000 0.00047 0.00085 2.66588 R27 2.30189 0.00092 0.00000 0.00135 0.00135 2.30324 A1 1.97329 -0.00110 0.00000 0.00475 0.00100 1.97429 A2 1.94873 0.00067 0.00000 -0.01734 -0.01572 1.93302 A3 1.92051 0.00102 0.00000 0.02757 0.02809 1.94861 A4 1.81053 0.00060 0.00000 -0.00111 -0.00017 1.81036 A5 1.92188 -0.00064 0.00000 -0.02044 -0.01913 1.90275 A6 1.88456 -0.00060 0.00000 0.00421 0.00368 1.88824 A7 1.97604 -0.00381 0.00000 -0.00868 -0.01070 1.96534 A8 1.94649 0.00065 0.00000 -0.01424 -0.01345 1.93304 A9 1.93285 0.00213 0.00000 0.00746 0.00786 1.94071 A10 1.90403 0.00168 0.00000 0.01395 0.01379 1.91782 A11 1.82355 0.00035 0.00000 -0.00203 -0.00065 1.82289 A12 1.87443 -0.00090 0.00000 0.00526 0.00493 1.87936 A13 1.96790 0.00233 0.00000 0.05411 0.05303 2.02093 A14 1.59914 -0.00036 0.00000 -0.03232 -0.03171 1.56743 A15 1.00839 0.00009 0.00000 -0.00444 -0.00348 1.00491 A16 2.06317 -0.00007 0.00000 0.00259 0.00231 2.06548 A17 2.11482 -0.00093 0.00000 0.00128 0.00135 2.11618 A18 2.09218 0.00130 0.00000 -0.00127 -0.00119 2.09099 A19 2.16047 -0.00476 0.00000 -0.06010 -0.05979 2.10068 A20 1.64921 0.00133 0.00000 -0.02635 -0.02545 1.62376 A21 2.06710 0.00266 0.00000 0.03893 0.03967 2.10677 A22 1.88122 0.00032 0.00000 0.08933 0.08862 1.96984 A23 2.04960 0.00213 0.00000 0.02942 0.02556 2.07516 A24 1.04748 0.00072 0.00000 0.03523 0.03587 1.08335 A25 1.75975 -0.00142 0.00000 0.03769 0.03386 1.79361 A26 1.82082 0.00080 0.00000 -0.11508 -0.11438 1.70643 A27 1.27327 0.00055 0.00000 0.06151 0.06584 1.33911 A28 1.88671 -0.00090 0.00000 -0.01372 -0.01264 1.87407 A29 2.28648 -0.00086 0.00000 -0.01385 -0.01741 2.26907 A30 2.10562 0.00179 0.00000 0.02757 0.03006 2.13568 A31 1.83285 0.00093 0.00000 -0.00697 -0.00969 1.82316 A32 1.57801 -0.00016 0.00000 -0.00910 -0.00677 1.57124 A33 1.37833 -0.00045 0.00000 0.02014 0.02036 1.39869 A34 1.88929 -0.00096 0.00000 -0.00734 -0.00801 1.88128 A35 2.26613 -0.00024 0.00000 -0.00377 -0.00341 2.26272 A36 2.12610 0.00120 0.00000 0.01081 0.01112 2.13722 A37 1.95169 0.00321 0.00000 0.00924 0.00805 1.95975 A38 1.82964 -0.00074 0.00000 0.00284 0.00341 1.83306 A39 1.90961 -0.00089 0.00000 -0.00482 -0.00459 1.90502 A40 1.93164 -0.00145 0.00000 -0.01397 -0.01358 1.91806 A41 1.96180 -0.00119 0.00000 -0.00033 -0.00007 1.96173 A42 1.87328 0.00101 0.00000 0.00715 0.00696 1.88024 A43 1.93110 0.00468 0.00000 0.01395 0.01221 1.94330 A44 1.90817 -0.00255 0.00000 -0.00651 -0.00661 1.90156 A45 1.82845 -0.00036 0.00000 -0.00255 -0.00146 1.82700 A46 1.96367 -0.00050 0.00000 -0.00629 -0.00505 1.95862 A47 1.93830 -0.00221 0.00000 0.00813 0.00780 1.94610 A48 1.88880 0.00085 0.00000 -0.00700 -0.00728 1.88152 A49 1.88416 0.00066 0.00000 0.01912 0.01840 1.90256 A50 2.37754 -0.00395 0.00000 -0.05673 -0.05671 2.32082 A51 2.02101 0.00332 0.00000 0.03877 0.03876 2.05978 A52 1.87747 0.00180 0.00000 -0.01068 -0.01037 1.86710 A53 1.88710 -0.00059 0.00000 0.01254 0.01247 1.89957 A54 2.38500 -0.00529 0.00000 -0.06733 -0.06770 2.31730 A55 2.01072 0.00589 0.00000 0.05590 0.05545 2.06618 D1 0.57494 0.00099 0.00000 0.12410 0.12355 0.69849 D2 -1.43066 0.00144 0.00000 0.05519 0.05545 -1.37521 D3 -2.44577 0.00046 0.00000 0.03921 0.03965 -2.40612 D4 -1.45893 0.00049 0.00000 0.13408 0.13360 -1.32532 D5 2.81866 0.00094 0.00000 0.06518 0.06551 2.88417 D6 1.80355 -0.00004 0.00000 0.04920 0.04970 1.85325 D7 2.73186 0.00014 0.00000 0.12163 0.12058 2.85244 D8 0.72626 0.00059 0.00000 0.05273 0.05248 0.77874 D9 -0.28885 -0.00039 0.00000 0.03675 0.03668 -0.25217 D10 0.18996 -0.00111 0.00000 -0.11128 -0.11266 0.07730 D11 2.36205 -0.00031 0.00000 -0.11427 -0.11539 2.24666 D12 -1.90019 -0.00070 0.00000 -0.12669 -0.12754 -2.02773 D13 2.30402 -0.00051 0.00000 -0.13048 -0.13129 2.17273 D14 -1.80708 0.00029 0.00000 -0.13347 -0.13401 -1.94109 D15 0.21386 -0.00010 0.00000 -0.14589 -0.14616 0.06770 D16 -1.96621 -0.00117 0.00000 -0.13527 -0.13552 -2.10173 D17 0.20588 -0.00038 0.00000 -0.13826 -0.13824 0.06764 D18 2.22682 -0.00076 0.00000 -0.15068 -0.15039 2.07643 D19 -0.62773 -0.00062 0.00000 -0.06691 -0.06630 -0.69403 D20 1.26207 -0.00124 0.00000 -0.06305 -0.06634 1.19573 D21 2.39410 -0.00005 0.00000 0.01787 0.01714 2.41125 D22 -2.78307 -0.00047 0.00000 -0.06779 -0.06623 -2.84929 D23 -0.89327 -0.00110 0.00000 -0.06393 -0.06627 -0.95954 D24 0.23876 0.00010 0.00000 0.01699 0.01721 0.25598 D25 1.41371 -0.00119 0.00000 -0.07003 -0.06877 1.34494 D26 -2.97969 -0.00181 0.00000 -0.06617 -0.06881 -3.04849 D27 -1.84765 -0.00062 0.00000 0.01475 0.01468 -1.83297 D28 -0.09103 0.00070 0.00000 0.00819 0.00822 -0.08281 D29 2.00274 0.00022 0.00000 -0.00193 -0.00171 2.00103 D30 -2.27615 0.00061 0.00000 0.00558 0.00596 -2.27019 D31 2.08747 0.00009 0.00000 -0.00599 -0.00657 2.08090 D32 -2.10194 -0.00038 0.00000 -0.01610 -0.01650 -2.11845 D33 -0.09765 0.00000 0.00000 -0.00860 -0.00883 -0.10648 D34 -2.19568 -0.00002 0.00000 0.00520 0.00497 -2.19072 D35 -0.10192 -0.00050 0.00000 -0.00491 -0.00496 -0.10688 D36 1.90238 -0.00012 0.00000 0.00260 0.00271 1.90509 D37 0.70475 0.00169 0.00000 0.09724 0.09602 0.80076 D38 -1.19827 0.00264 0.00000 0.10818 0.10712 -1.09115 D39 2.94874 0.00133 0.00000 0.09736 0.09660 3.04534 D40 -1.41842 0.00127 0.00000 0.09504 0.09491 -1.32351 D41 2.96175 0.00222 0.00000 0.10597 0.10601 3.06776 D42 0.82558 0.00091 0.00000 0.09515 0.09549 0.92107 D43 2.68609 -0.00058 0.00000 0.07064 0.07052 2.75661 D44 0.78307 0.00037 0.00000 0.08158 0.08162 0.86469 D45 -1.35310 -0.00094 0.00000 0.07075 0.07110 -1.28200 D46 -0.96591 -0.00020 0.00000 0.01587 0.01624 -0.94967 D47 -2.99879 -0.00035 0.00000 0.01548 0.01569 -2.98310 D48 1.19005 0.00016 0.00000 0.01628 0.01627 1.20631 D49 0.86776 0.00086 0.00000 0.01236 0.01267 0.88043 D50 -1.16513 0.00071 0.00000 0.01197 0.01213 -1.15300 D51 3.02371 0.00122 0.00000 0.01277 0.01270 3.03642 D52 -2.10096 -0.00125 0.00000 -0.00465 -0.00436 -2.10532 D53 2.14934 -0.00140 0.00000 -0.00504 -0.00491 2.14443 D54 0.05500 -0.00088 0.00000 -0.00423 -0.00433 0.05066 D55 1.12959 0.00010 0.00000 0.08607 0.08459 1.21418 D56 -1.01048 0.00033 0.00000 0.08877 0.08785 -0.92263 D57 -3.13073 0.00118 0.00000 0.09638 0.09521 -3.03551 D58 -0.91276 -0.00240 0.00000 0.04163 0.04114 -0.87162 D59 -3.05283 -0.00217 0.00000 0.04432 0.04440 -3.00843 D60 1.11011 -0.00132 0.00000 0.05193 0.05177 1.16188 D61 2.05828 -0.00055 0.00000 0.05866 0.05818 2.11645 D62 -0.08179 -0.00032 0.00000 0.06135 0.06144 -0.02036 D63 -2.20204 0.00053 0.00000 0.06897 0.06880 -2.13324 D64 0.89287 -0.00217 0.00000 0.10723 0.10813 1.00100 D65 2.84839 -0.00339 0.00000 0.07010 0.07031 2.91869 D66 -1.37253 -0.00161 0.00000 0.13116 0.12910 -1.24343 D67 -1.33526 0.00236 0.00000 0.15499 0.15695 -1.17831 D68 0.62026 0.00113 0.00000 0.11787 0.11912 0.73938 D69 2.68252 0.00292 0.00000 0.17892 0.17792 2.86044 D70 2.99434 -0.00003 0.00000 0.16089 0.16067 -3.12818 D71 -1.33333 -0.00126 0.00000 0.12376 0.12284 -1.21049 D72 0.72894 0.00053 0.00000 0.18481 0.18164 0.91058 D73 0.24507 0.00060 0.00000 -0.09902 -0.10137 0.14370 D74 1.91231 0.00046 0.00000 -0.11369 -0.11450 1.79781 D75 -1.29159 0.00048 0.00000 -0.11903 -0.11948 -1.41107 D76 -1.65942 0.00059 0.00000 0.01617 0.01442 -1.64500 D77 0.00783 0.00045 0.00000 0.00151 0.00128 0.00911 D78 3.08711 0.00047 0.00000 -0.00384 -0.00369 3.08342 D79 1.58457 0.00013 0.00000 0.01457 0.01244 1.59702 D80 -3.03137 -0.00001 0.00000 -0.00009 -0.00069 -3.03206 D81 0.04792 0.00001 0.00000 -0.00544 -0.00567 0.04225 D82 -1.86516 0.00127 0.00000 0.01588 0.01661 -1.84855 D83 1.31268 0.00041 0.00000 -0.02917 -0.02827 1.28441 D84 -0.00283 -0.00031 0.00000 0.00476 0.00512 0.00229 D85 -3.10817 -0.00117 0.00000 -0.04030 -0.03976 3.13525 D86 3.04898 -0.00007 0.00000 0.00361 0.00386 3.05284 D87 -0.05636 -0.00093 0.00000 -0.04145 -0.04102 -0.09738 D88 1.83923 0.00039 0.00000 -0.01867 -0.02068 1.81855 D89 -1.33410 0.00108 0.00000 0.03166 0.02945 -1.30465 D90 -0.01033 -0.00044 0.00000 -0.00741 -0.00739 -0.01772 D91 3.09953 0.00025 0.00000 0.04292 0.04274 -3.14092 D92 -3.09562 -0.00040 0.00000 -0.00203 -0.00230 -3.09792 D93 0.01423 0.00028 0.00000 0.04830 0.04783 0.06206 D94 -0.00371 0.00003 0.00000 -0.00924 -0.00956 -0.01326 D95 3.11003 0.00053 0.00000 0.02320 0.02545 3.13548 D96 0.00833 0.00025 0.00000 0.01026 0.01043 0.01876 D97 -3.10918 -0.00006 0.00000 -0.02557 -0.02900 -3.13818 Item Value Threshold Converged? Maximum Force 0.017607 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 0.458073 0.001800 NO RMS Displacement 0.087315 0.001200 NO Predicted change in Energy=-6.084695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312897 -0.428634 2.374201 2 6 0 3.038467 -0.987332 0.029177 3 6 0 2.533624 1.378068 0.668823 4 6 0 2.172347 -1.224394 1.178496 5 6 0 -0.328916 -0.423172 0.769443 6 6 0 -0.202634 0.937533 0.697459 7 6 0 3.297717 0.534746 -0.224785 8 6 0 2.587426 1.104874 2.073267 9 6 0 -0.477893 -0.931047 -0.624884 10 8 0 -0.433408 0.161394 -1.519782 11 6 0 -0.281034 1.326919 -0.739740 12 8 0 -0.222153 2.402344 -1.310290 13 8 0 -0.613554 -2.048027 -1.091741 14 1 0 3.215524 -0.750780 2.963719 15 1 0 1.413053 -0.515454 3.036781 16 1 0 2.612789 -1.460550 -0.893193 17 1 0 4.063100 -1.422818 0.195065 18 1 0 1.814857 2.113123 0.282901 19 1 0 1.393007 -1.991639 1.105124 20 1 0 -0.413610 -1.073075 1.638443 21 1 0 -0.123422 1.671839 1.498814 22 1 0 4.398656 0.678232 -0.039118 23 1 0 3.100617 0.766158 -1.302740 24 1 0 1.858214 1.725577 2.653646 25 1 0 3.612294 1.298085 2.491483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.517485 0.000000 3 C 2.494235 2.501825 0.000000 4 C 1.443155 1.458526 2.676396 0.000000 5 C 3.091028 3.493643 3.383596 2.658119 0.000000 6 C 3.317495 3.828373 2.771642 3.247439 1.368447 7 C 2.941547 1.564745 1.446916 2.515995 3.880536 8 C 1.586687 2.959572 1.431779 2.529504 3.541176 9 C 4.127400 3.577114 4.009354 3.219006 1.491402 10 O 4.801398 3.971493 3.882469 3.998884 2.364992 11 C 4.416681 4.118990 3.147851 4.025904 2.311438 12 O 5.293051 4.890370 3.544057 5.008085 3.510018 13 O 4.816565 3.964692 4.974178 3.686949 2.487002 14 H 1.125186 2.949380 3.203674 2.121214 4.181534 15 H 1.120834 3.451134 3.232387 2.128931 2.860733 16 H 3.439571 1.120671 3.240975 2.131116 3.534705 17 H 2.966520 1.125629 3.226253 2.140434 4.540816 18 H 3.328980 3.342815 1.098120 3.474033 3.356378 19 H 2.213535 2.207676 3.584172 1.096093 2.353251 20 H 2.896633 3.809715 3.954043 2.630897 1.088443 21 H 3.333757 4.385038 2.799121 3.709625 2.227842 22 H 3.376337 2.151483 2.114071 3.171596 4.921057 23 H 3.945621 2.202860 2.140789 3.313686 4.179730 24 H 2.219336 3.954834 2.125197 3.313167 3.598733 25 H 2.164197 3.408131 2.119437 3.187520 4.632632 6 7 8 9 10 6 C 0.000000 7 C 3.642146 0.000000 8 C 3.115330 2.471963 0.000000 9 C 2.305635 4.069872 4.563022 0.000000 10 O 2.360467 3.967077 4.788068 1.412887 0.000000 11 C 1.491076 3.701375 4.023726 2.269440 1.410720 12 O 2.485379 4.129858 4.585370 3.412724 2.260614 13 O 3.504806 4.766589 5.495847 1.218197 2.257701 14 H 4.435103 3.438878 2.151944 5.152852 5.852225 15 H 3.192811 3.910587 2.221030 4.142002 4.962843 16 H 4.025864 2.212940 3.921980 3.147169 3.507511 17 H 4.901035 2.143395 3.477712 4.640557 5.066460 18 H 2.371527 2.224385 2.195185 3.917620 3.480461 19 H 3.360403 3.432084 3.457214 2.760081 3.855058 20 H 2.229913 4.453162 3.733464 2.268690 3.390972 21 H 1.089793 3.995993 2.828452 3.377981 3.389610 22 H 4.667082 1.125668 2.815093 5.168523 5.080190 23 H 3.865441 1.119995 3.431547 4.018174 3.591960 24 H 2.948691 3.431561 1.119760 4.823257 5.011557 25 H 4.231098 2.838971 1.123650 5.604498 5.809477 11 12 13 14 15 11 C 0.000000 12 O 1.218825 0.000000 13 O 3.409507 4.472892 0.000000 14 H 5.500760 6.326687 5.726381 0.000000 15 H 4.530605 5.484931 4.847743 1.819236 0.000000 16 H 4.020913 4.809659 3.285397 3.967724 4.216310 17 H 5.225554 5.938127 4.890588 2.972450 3.990164 18 H 2.461030 2.602175 5.010188 4.165404 3.828148 19 H 4.149550 5.267832 2.975850 2.883691 2.431218 20 H 3.381317 4.561822 2.905927 3.876963 2.367063 21 H 2.270448 2.904212 4.559452 4.377623 3.083885 22 H 4.776104 5.093164 5.801961 3.529717 4.449704 23 H 3.473757 3.703777 4.664678 4.529567 4.829270 24 H 4.031176 4.527553 5.863246 2.840911 2.316717 25 H 5.059608 5.511429 6.472538 2.139691 2.902229 16 17 18 19 20 16 H 0.000000 17 H 1.813597 0.000000 18 H 3.845911 4.191084 0.000000 19 H 2.400665 2.877701 4.207502 0.000000 20 H 3.964645 4.716630 4.117696 2.095722 0.000000 21 H 4.797958 5.366901 2.330258 3.984421 2.763740 22 H 2.914302 2.140525 2.972982 4.179884 5.388803 23 H 2.316017 2.821597 2.445761 4.039701 4.937928 24 H 4.827096 4.562733 2.402604 4.053644 3.744900 25 H 4.479410 3.588882 2.961908 4.203512 4.749524 21 22 23 24 25 21 H 0.000000 22 H 4.878696 0.000000 23 H 4.366164 1.813665 0.000000 24 H 2.294212 3.847305 4.256412 0.000000 25 H 3.883382 2.721493 3.865345 1.812689 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.242488 -0.626000 1.051294 2 6 0 1.519079 -1.002095 -1.330504 3 6 0 1.440257 1.289619 -0.330023 4 6 0 1.458146 -1.354581 0.083475 5 6 0 -0.843605 -0.666579 1.221102 6 6 0 -0.794479 0.700824 1.200100 7 6 0 1.573122 0.544324 -1.563087 8 6 0 2.282418 0.935473 0.772400 9 6 0 -1.750329 -1.096692 0.117864 10 8 0 -2.231619 0.048570 -0.555178 11 6 0 -1.676672 1.171426 0.093945 12 8 0 -1.962326 2.280932 -0.321906 13 8 0 -2.114735 -2.189160 -0.279284 14 1 0 3.323593 -0.933849 1.001429 15 1 0 1.876677 -0.801186 2.096168 16 1 0 0.651043 -1.441113 -1.886995 17 1 0 2.462154 -1.390747 -1.806529 18 1 0 0.621636 2.006675 -0.183198 19 1 0 0.782211 -2.157023 0.400681 20 1 0 -0.414747 -1.371371 1.931072 21 1 0 -0.283269 1.388636 1.873322 22 1 0 2.584240 0.735672 -2.019326 23 1 0 0.798075 0.829371 -2.319684 24 1 0 2.003338 1.479672 1.710389 25 1 0 3.361939 1.158235 0.554222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1331063 0.7001153 0.5799663 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.0934090284 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 -0.023802 0.007380 -0.002563 Ang= -2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.454118858096E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 0.001603001 -0.005660765 -0.002895509 2 6 -0.008963255 -0.007017992 0.013013669 3 6 -0.001505038 -0.001445132 -0.006269675 4 6 0.008758182 0.002610197 -0.005828282 5 6 -0.000305134 0.018055635 -0.001957284 6 6 -0.003989907 -0.015447246 0.001530218 7 6 -0.000868002 0.009812129 -0.000260373 8 6 -0.000107760 0.000994256 0.005335957 9 6 0.001157817 -0.001672034 0.001124816 10 8 -0.001449813 -0.000381274 0.003271209 11 6 0.002406959 0.001122092 0.002592321 12 8 -0.001349297 -0.002528273 -0.004301366 13 8 -0.000246294 0.001580452 -0.004138547 14 1 0.000110876 0.000651161 -0.000156032 15 1 0.000912172 -0.001034883 0.000185279 16 1 0.000316550 -0.000620746 0.000005464 17 1 -0.000922650 -0.000056750 0.000960106 18 1 0.003768792 0.000043036 -0.002126865 19 1 0.000166571 0.001171880 -0.001172374 20 1 -0.000357217 0.000356642 0.000714684 21 1 0.000116061 -0.000362114 -0.000528914 22 1 0.000327542 0.000270343 -0.000103387 23 1 -0.000539655 0.000318270 0.000321063 24 1 0.000227900 -0.000112472 0.000690721 25 1 0.000731598 -0.000646412 -0.000006899 ------------------------------------------------------------------- Cartesian Forces: Max 0.018055635 RMS 0.004202435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013503474 RMS 0.002004020 Search for a saddle point. Step number 22 out of a maximum of 150 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 --- -0.03375 -0.00431 -0.00208 0.00326 0.00961 Eigenvalues --- 0.01104 0.01187 0.01216 0.01641 0.01747 Eigenvalues --- 0.02193 0.02459 0.02730 0.02818 0.03132 Eigenvalues --- 0.03344 0.03382 0.03617 0.03747 0.03831 Eigenvalues --- 0.03903 0.04074 0.04091 0.04218 0.04367 Eigenvalues --- 0.04415 0.05415 0.06095 0.06708 0.07002 Eigenvalues --- 0.07165 0.07846 0.08184 0.08458 0.08600 Eigenvalues --- 0.09188 0.09419 0.11237 0.11674 0.13384 Eigenvalues --- 0.14837 0.15762 0.19107 0.23071 0.28432 Eigenvalues --- 0.30631 0.32851 0.34437 0.35254 0.36128 Eigenvalues --- 0.36588 0.37583 0.37858 0.38047 0.38149 Eigenvalues --- 0.38359 0.39161 0.39575 0.40898 0.41513 Eigenvalues --- 0.42812 0.43384 0.44785 0.46177 0.49175 Eigenvalues --- 0.69699 0.96038 1.28906 1.31790 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 A20 1 0.63282 0.48132 0.13256 0.12809 -0.12255 D80 D86 D78 D92 A13 1 -0.12199 0.11606 0.11098 -0.10657 0.10356 RFO step: Lambda0=8.592443559D-05 Lambda=-7.16438684D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10858687 RMS(Int)= 0.00532477 Iteration 2 RMS(Cart)= 0.00698690 RMS(Int)= 0.00152358 Iteration 3 RMS(Cart)= 0.00001905 RMS(Int)= 0.00152351 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00152351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72717 -0.00409 0.00000 -0.00840 -0.00839 2.71878 R2 2.99840 0.00113 0.00000 0.02273 0.02238 3.02078 R3 2.12629 -0.00018 0.00000 0.00148 0.00148 2.12777 R4 2.11807 -0.00054 0.00000 -0.00378 -0.00378 2.11429 R5 2.75621 -0.01350 0.00000 -0.06793 -0.06720 2.68902 R6 2.95694 0.00661 0.00000 0.00745 0.00852 2.96546 R7 2.11776 0.00014 0.00000 0.00236 0.00236 2.12013 R8 2.12713 -0.00068 0.00000 0.00239 0.00239 2.12952 R9 5.23764 0.00215 0.00000 -0.03505 -0.03530 5.20234 R10 2.73427 -0.00591 0.00000 -0.02020 -0.02006 2.71422 R11 2.70567 0.00548 0.00000 0.00716 0.00690 2.71257 R12 2.07515 -0.00169 0.00000 -0.00353 -0.00353 2.07162 R13 5.02312 0.00294 0.00000 -0.03691 -0.03703 4.98609 R14 2.07131 -0.00086 0.00000 -0.00115 -0.00115 2.07017 R15 2.58599 -0.01128 0.00000 -0.04811 -0.04947 2.53652 R16 2.81834 0.00221 0.00000 0.01086 0.01047 2.82881 R17 2.05686 0.00039 0.00000 0.00517 0.00517 2.06203 R18 2.81773 0.00154 0.00000 0.00557 0.00558 2.82331 R19 2.05941 -0.00062 0.00000 0.00112 0.00112 2.06053 R20 2.12720 0.00034 0.00000 0.00142 0.00142 2.12862 R21 2.11648 -0.00015 0.00000 -0.00071 -0.00071 2.11578 R22 2.11604 0.00015 0.00000 -0.00006 -0.00006 2.11598 R23 2.12339 0.00055 0.00000 0.00013 0.00013 2.12352 R24 2.66997 -0.00519 0.00000 -0.01207 -0.01170 2.65827 R25 2.30206 0.00016 0.00000 0.00019 0.00019 2.30225 R26 2.66588 -0.00399 0.00000 -0.00280 -0.00219 2.66369 R27 2.30324 -0.00028 0.00000 -0.00097 -0.00097 2.30228 A1 1.97429 0.00084 0.00000 -0.00359 -0.00736 1.96692 A2 1.93302 -0.00004 0.00000 0.00176 0.00225 1.93527 A3 1.94861 -0.00040 0.00000 0.00060 0.00210 1.95071 A4 1.81036 0.00013 0.00000 -0.00831 -0.00606 1.80430 A5 1.90275 -0.00045 0.00000 0.00713 0.00733 1.91008 A6 1.88824 -0.00008 0.00000 0.00215 0.00157 1.88981 A7 1.96534 0.00222 0.00000 0.00483 0.00333 1.96866 A8 1.93304 -0.00037 0.00000 0.01670 0.01721 1.95025 A9 1.94071 -0.00161 0.00000 -0.01412 -0.01389 1.92682 A10 1.91782 -0.00100 0.00000 0.00317 0.00301 1.92083 A11 1.82289 0.00034 0.00000 -0.00762 -0.00677 1.81613 A12 1.87936 0.00037 0.00000 -0.00487 -0.00501 1.87435 A13 2.02093 -0.00143 0.00000 -0.00963 -0.01016 2.01077 A14 1.56743 0.00141 0.00000 -0.00305 -0.00455 1.56288 A15 1.00491 0.00147 0.00000 0.03168 0.03552 1.04043 A16 2.06548 -0.00111 0.00000 0.02615 0.02633 2.09180 A17 2.11618 -0.00134 0.00000 -0.11153 -0.11235 2.00383 A18 2.09099 0.00255 0.00000 0.08575 0.08625 2.17724 A19 2.10068 0.00069 0.00000 0.00274 0.00234 2.10302 A20 1.62376 0.00162 0.00000 -0.00472 -0.00480 1.61896 A21 2.10677 0.00005 0.00000 0.01371 0.01432 2.12110 A22 1.96984 -0.00174 0.00000 0.00729 0.00555 1.97539 A23 2.07516 -0.00072 0.00000 -0.01555 -0.01611 2.05904 A24 1.08335 0.00031 0.00000 0.02415 0.02596 1.10932 A25 1.79361 0.00112 0.00000 0.04755 0.04249 1.83611 A26 1.70643 -0.00073 0.00000 -0.11177 -0.10958 1.59685 A27 1.33911 -0.00042 0.00000 0.05769 0.06061 1.39972 A28 1.87407 0.00095 0.00000 0.01734 0.01849 1.89257 A29 2.26907 -0.00029 0.00000 -0.00643 -0.00950 2.25957 A30 2.13568 -0.00068 0.00000 -0.01216 -0.01028 2.12540 A31 1.82316 0.00080 0.00000 -0.01794 -0.02398 1.79918 A32 1.57124 -0.00038 0.00000 0.04379 0.04755 1.61879 A33 1.39869 -0.00032 0.00000 -0.01136 -0.00911 1.38958 A34 1.88128 0.00031 0.00000 0.00199 0.00162 1.88290 A35 2.26272 -0.00015 0.00000 0.00743 0.00731 2.27003 A36 2.13722 -0.00016 0.00000 -0.01022 -0.00976 2.12746 A37 1.95975 -0.00213 0.00000 -0.00657 -0.00884 1.95091 A38 1.83306 0.00057 0.00000 -0.01348 -0.01266 1.82040 A39 1.90502 0.00117 0.00000 0.01441 0.01510 1.92012 A40 1.91806 0.00069 0.00000 0.00877 0.00937 1.92743 A41 1.96173 0.00004 0.00000 -0.00388 -0.00330 1.95843 A42 1.88024 -0.00023 0.00000 0.00044 0.00014 1.88038 A43 1.94330 -0.00166 0.00000 -0.00899 -0.01270 1.93061 A44 1.90156 0.00016 0.00000 0.00287 0.00318 1.90474 A45 1.82700 0.00034 0.00000 -0.00093 0.00118 1.82818 A46 1.95862 0.00103 0.00000 0.00666 0.00744 1.96606 A47 1.94610 0.00033 0.00000 -0.00267 -0.00147 1.94462 A48 1.88152 -0.00022 0.00000 0.00295 0.00235 1.88387 A49 1.90256 -0.00100 0.00000 -0.02048 -0.02142 1.88114 A50 2.32082 0.00560 0.00000 0.07101 0.07121 2.39204 A51 2.05978 -0.00460 0.00000 -0.05030 -0.04999 2.00979 A52 1.86710 0.00039 0.00000 0.01303 0.01307 1.88017 A53 1.89957 -0.00064 0.00000 -0.01124 -0.01175 1.88782 A54 2.31730 0.00620 0.00000 0.08275 0.08247 2.39978 A55 2.06618 -0.00555 0.00000 -0.07080 -0.07090 1.99528 D1 0.69849 0.00122 0.00000 0.10026 0.10101 0.79949 D2 -1.37521 0.00196 0.00000 0.09361 0.09669 -1.27852 D3 -2.40612 0.00054 0.00000 0.07178 0.07284 -2.33329 D4 -1.32532 0.00056 0.00000 0.11180 0.11173 -1.21359 D5 2.88417 0.00129 0.00000 0.10514 0.10741 2.99158 D6 1.85325 -0.00012 0.00000 0.08332 0.08356 1.93682 D7 2.85244 0.00096 0.00000 0.10746 0.10675 2.95919 D8 0.77874 0.00169 0.00000 0.10080 0.10243 0.88117 D9 -0.25217 0.00027 0.00000 0.07897 0.07858 -0.17359 D10 0.07730 -0.00038 0.00000 -0.14994 -0.14921 -0.07191 D11 2.24666 -0.00008 0.00000 -0.14558 -0.14618 2.10048 D12 -2.02773 -0.00009 0.00000 -0.14136 -0.14144 -2.16917 D13 2.17273 0.00010 0.00000 -0.15498 -0.15413 2.01860 D14 -1.94109 0.00039 0.00000 -0.15061 -0.15110 -2.09219 D15 0.06770 0.00038 0.00000 -0.14640 -0.14636 -0.07866 D16 -2.10173 -0.00012 0.00000 -0.15357 -0.15221 -2.25394 D17 0.06764 0.00018 0.00000 -0.14921 -0.14918 -0.08154 D18 2.07643 0.00017 0.00000 -0.14500 -0.14443 1.93200 D19 -0.69403 -0.00139 0.00000 0.01297 0.01313 -0.68090 D20 1.19573 -0.00013 0.00000 0.01399 0.01247 1.20820 D21 2.41125 -0.00071 0.00000 0.04155 0.04094 2.45219 D22 -2.84929 -0.00144 0.00000 -0.00722 -0.00656 -2.85586 D23 -0.95954 -0.00018 0.00000 -0.00620 -0.00722 -0.96676 D24 0.25598 -0.00075 0.00000 0.02136 0.02125 0.27723 D25 1.34494 -0.00059 0.00000 -0.00288 -0.00237 1.34257 D26 -3.04849 0.00066 0.00000 -0.00187 -0.00302 -3.05151 D27 -1.83297 0.00009 0.00000 0.02570 0.02545 -1.80753 D28 -0.08281 -0.00056 0.00000 -0.06565 -0.06585 -0.14866 D29 2.00103 -0.00052 0.00000 -0.06698 -0.06700 1.93403 D30 -2.27019 0.00004 0.00000 -0.06671 -0.06647 -2.33666 D31 2.08090 -0.00019 0.00000 -0.03813 -0.03860 2.04230 D32 -2.11845 -0.00015 0.00000 -0.03946 -0.03975 -2.15820 D33 -0.10648 0.00041 0.00000 -0.03919 -0.03922 -0.14570 D34 -2.19072 -0.00004 0.00000 -0.04629 -0.04655 -2.23727 D35 -0.10688 0.00000 0.00000 -0.04762 -0.04770 -0.15458 D36 1.90509 0.00056 0.00000 -0.04735 -0.04717 1.85792 D37 0.80076 0.00015 0.00000 0.16132 0.15973 0.96049 D38 -1.09115 -0.00013 0.00000 0.14890 0.14796 -0.94319 D39 3.04534 -0.00008 0.00000 0.16712 0.16648 -3.07137 D40 -1.32351 0.00105 0.00000 0.13584 0.13510 -1.18841 D41 3.06776 0.00076 0.00000 0.12342 0.12333 -3.09209 D42 0.92107 0.00082 0.00000 0.14164 0.14184 1.06291 D43 2.75661 -0.00038 0.00000 0.03903 0.03937 2.79598 D44 0.86469 -0.00067 0.00000 0.02661 0.02760 0.89229 D45 -1.28200 -0.00062 0.00000 0.04483 0.04611 -1.23589 D46 -0.94967 -0.00003 0.00000 0.00909 0.01043 -0.93925 D47 -2.98310 0.00013 0.00000 0.02421 0.02555 -2.95755 D48 1.20631 -0.00008 0.00000 0.02019 0.02112 1.22743 D49 0.88043 0.00012 0.00000 0.01532 0.01423 0.89466 D50 -1.15300 0.00027 0.00000 0.03044 0.02936 -1.12365 D51 3.03642 0.00007 0.00000 0.02642 0.02492 3.06133 D52 -2.10532 -0.00080 0.00000 0.00453 0.00497 -2.10035 D53 2.14443 -0.00065 0.00000 0.01965 0.02010 2.16453 D54 0.05066 -0.00085 0.00000 0.01563 0.01566 0.06632 D55 1.21418 -0.00113 0.00000 0.10087 0.09844 1.31262 D56 -0.92263 -0.00086 0.00000 0.09891 0.09829 -0.82435 D57 -3.03551 -0.00155 0.00000 0.09232 0.09101 -2.94450 D58 -0.87162 0.00002 0.00000 0.10619 0.10530 -0.76631 D59 -3.00843 0.00028 0.00000 0.10423 0.10515 -2.90328 D60 1.16188 -0.00040 0.00000 0.09763 0.09788 1.25975 D61 2.11645 0.00057 0.00000 0.09874 0.09677 2.21322 D62 -0.02036 0.00083 0.00000 0.09678 0.09662 0.07626 D63 -2.13324 0.00015 0.00000 0.09019 0.08935 -2.04390 D64 1.00100 0.00080 0.00000 0.15837 0.15954 1.16054 D65 2.91869 0.00184 0.00000 0.15493 0.15415 3.07284 D66 -1.24343 0.00128 0.00000 0.16490 0.16259 -1.08084 D67 -1.17831 -0.00025 0.00000 0.15523 0.15753 -1.02078 D68 0.73938 0.00079 0.00000 0.15178 0.15214 0.89152 D69 2.86044 0.00023 0.00000 0.16175 0.16058 3.02102 D70 -3.12818 -0.00019 0.00000 0.17030 0.17161 -2.95656 D71 -1.21049 0.00084 0.00000 0.16686 0.16622 -1.04426 D72 0.91058 0.00028 0.00000 0.17683 0.17466 1.08524 D73 0.14370 0.00001 0.00000 -0.14469 -0.14604 -0.00234 D74 1.79781 -0.00004 0.00000 -0.10262 -0.10227 1.69554 D75 -1.41107 -0.00019 0.00000 -0.11671 -0.11577 -1.52684 D76 -1.64500 0.00011 0.00000 -0.04568 -0.04746 -1.69246 D77 0.00911 0.00006 0.00000 -0.00361 -0.00368 0.00543 D78 3.08342 -0.00009 0.00000 -0.01770 -0.01718 3.06623 D79 1.59702 0.00034 0.00000 -0.03092 -0.03338 1.56363 D80 -3.03206 0.00029 0.00000 0.01115 0.01039 -3.02167 D81 0.04225 0.00014 0.00000 -0.00294 -0.00311 0.03914 D82 -1.84855 -0.00142 0.00000 -0.03146 -0.02652 -1.87506 D83 1.28441 -0.00072 0.00000 0.00311 0.00735 1.29176 D84 0.00229 -0.00027 0.00000 -0.01719 -0.01737 -0.01508 D85 3.13525 0.00043 0.00000 0.01738 0.01649 -3.13144 D86 3.05284 -0.00046 0.00000 -0.03035 -0.03027 3.02257 D87 -0.09738 0.00024 0.00000 0.00422 0.00359 -0.09379 D88 1.81855 0.00089 0.00000 0.01926 0.01467 1.83322 D89 -1.30465 0.00012 0.00000 -0.02897 -0.03331 -1.33796 D90 -0.01772 0.00015 0.00000 0.02342 0.02368 0.00596 D91 -3.14092 -0.00062 0.00000 -0.02481 -0.02430 3.11796 D92 -3.09792 0.00029 0.00000 0.03550 0.03510 -3.06282 D93 0.06206 -0.00048 0.00000 -0.01274 -0.01288 0.04918 D94 -0.01326 0.00035 0.00000 0.03131 0.03175 0.01849 D95 3.13548 -0.00028 0.00000 0.00199 0.00561 3.14109 D96 0.01876 -0.00033 0.00000 -0.03348 -0.03413 -0.01537 D97 -3.13818 0.00045 0.00000 0.00852 0.00315 -3.13503 Item Value Threshold Converged? Maximum Force 0.013503 0.000450 NO RMS Force 0.002004 0.000300 NO Maximum Displacement 0.482789 0.001800 NO RMS Displacement 0.108665 0.001200 NO Predicted change in Energy=-5.873473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354120 -0.512466 2.343643 2 6 0 2.975282 -0.939474 -0.023695 3 6 0 2.543556 1.390646 0.739321 4 6 0 2.153741 -1.215994 1.104774 5 6 0 -0.310788 -0.311082 0.842001 6 6 0 -0.181644 1.011074 0.649879 7 6 0 3.303500 0.587367 -0.177299 8 6 0 2.531909 1.062610 2.136717 9 6 0 -0.452763 -0.971900 -0.493661 10 8 0 -0.420073 0.034132 -1.476321 11 6 0 -0.241713 1.269015 -0.820488 12 8 0 -0.203265 2.232010 -1.565771 13 8 0 -0.603649 -2.104345 -0.916810 14 1 0 3.321610 -0.822295 2.829210 15 1 0 1.522032 -0.701367 3.067341 16 1 0 2.524412 -1.333436 -0.972495 17 1 0 3.984737 -1.425651 0.096786 18 1 0 1.894789 2.137807 0.267493 19 1 0 1.366456 -1.969783 0.994885 20 1 0 -0.416264 -0.869513 1.773505 21 1 0 -0.120011 1.822928 1.375165 22 1 0 4.403395 0.660224 0.054526 23 1 0 3.157213 0.905684 -1.240701 24 1 0 1.726339 1.599888 2.699017 25 1 0 3.515041 1.305892 2.623549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.484445 0.000000 3 C 2.496311 2.489587 0.000000 4 C 1.438714 1.422967 2.660843 0.000000 5 C 3.065488 3.455801 3.324710 2.638526 0.000000 6 C 3.408827 3.771540 2.752959 3.258954 1.342269 7 C 2.909657 1.569256 1.436303 2.493546 3.861251 8 C 1.598528 2.978641 1.435430 2.529813 3.412367 9 C 4.017457 3.460261 4.009962 3.067318 1.496940 10 O 4.752581 3.819222 3.941102 3.853490 2.346429 11 C 4.463603 3.982633 3.194608 3.952228 2.294634 12 O 5.418107 4.747575 3.683255 4.957421 3.503746 13 O 4.681135 3.868245 4.986243 3.532586 2.528828 14 H 1.125969 2.876238 3.141674 2.119574 4.171888 15 H 1.118835 3.423906 3.292371 2.124986 2.909242 16 H 3.420491 1.121923 3.217344 2.113348 3.517949 17 H 2.922530 1.126891 3.228217 2.100605 4.499905 18 H 3.397842 3.274434 1.096252 3.466421 3.345397 19 H 2.217746 2.165032 3.569784 1.095486 2.363854 20 H 2.850888 3.838933 3.865021 2.678092 1.091178 21 H 3.537420 4.378186 2.772319 3.805011 2.207863 22 H 3.288584 2.145847 2.112218 3.111938 4.877200 23 H 3.937465 2.217839 2.128908 3.318091 4.224358 24 H 2.232138 3.927006 2.133550 3.263966 3.354132 25 H 2.175434 3.512964 2.121623 3.243412 4.519456 6 7 8 9 10 6 C 0.000000 7 C 3.606935 0.000000 8 C 3.094626 2.485132 0.000000 9 C 2.305076 4.079327 4.468376 0.000000 10 O 2.352018 3.982276 4.777657 1.406695 0.000000 11 C 1.494029 3.666998 4.059637 2.274436 1.409562 12 O 2.529873 4.114621 4.749431 3.387729 2.210356 13 O 3.512611 4.801875 5.402347 1.218299 2.218070 14 H 4.514810 3.320628 2.157786 5.030879 5.768123 15 H 3.417468 3.919458 2.235515 4.080899 4.995757 16 H 3.930847 2.220090 3.925340 3.037032 3.285433 17 H 4.858217 2.142766 3.530364 4.499547 4.899794 18 H 2.393181 2.141535 2.248548 3.969966 3.581189 19 H 3.376558 3.415431 3.443467 2.553643 3.648865 20 H 2.203222 4.445760 3.543550 2.269770 3.373122 21 H 1.090388 3.956916 2.861944 3.378505 3.379467 22 H 4.636822 1.126419 2.828408 5.152340 5.099149 23 H 3.838407 1.119620 3.438399 4.137067 3.689457 24 H 2.861130 3.433050 1.119729 4.642819 4.948951 25 H 4.200924 2.899272 1.123717 5.536136 5.823351 11 12 13 14 15 11 C 0.000000 12 O 1.218311 0.000000 13 O 3.394088 4.402888 0.000000 14 H 5.512817 6.408539 5.575300 0.000000 15 H 4.701959 5.748659 4.728670 1.819288 0.000000 16 H 3.800961 4.528201 3.222137 3.917876 4.210054 17 H 5.095636 5.803615 4.747767 2.875746 3.926028 18 H 2.550126 2.787752 5.063656 4.166583 4.004873 19 H 4.046183 5.164885 2.748453 2.916180 2.434780 20 H 3.366388 4.562408 2.966094 3.884385 2.336510 21 H 2.267713 2.970417 4.572803 4.577795 3.454249 22 H 4.765849 5.130029 5.801450 3.326709 4.385571 23 H 3.444023 3.627344 4.827966 4.424603 4.880129 24 H 4.045939 4.723491 5.676653 2.903241 2.339483 25 H 5.096661 5.677490 6.413069 2.146833 2.863236 16 17 18 19 20 16 H 0.000000 17 H 1.812296 0.000000 18 H 3.739455 4.134641 0.000000 19 H 2.369892 2.821003 4.204822 0.000000 20 H 4.050101 4.742308 4.080809 2.234935 0.000000 21 H 4.739949 5.388550 2.320668 4.091314 2.737824 22 H 2.925753 2.127894 2.919198 4.126041 5.340796 23 H 2.342227 2.812257 2.320882 4.058690 5.000650 24 H 4.766687 4.585395 2.496005 3.971917 3.397831 25 H 4.569347 3.750530 2.977969 4.242524 4.572758 21 22 23 24 25 21 H 0.000000 22 H 4.853573 0.000000 23 H 4.292352 1.814066 0.000000 24 H 2.282836 3.878522 4.248611 0.000000 25 H 3.878065 2.793912 3.901364 1.814272 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264699 -0.777741 0.902979 2 6 0 1.406540 -0.823032 -1.428110 3 6 0 1.486986 1.331229 -0.182828 4 6 0 1.388138 -1.326401 -0.097277 5 6 0 -0.778807 -0.640474 1.242749 6 6 0 -0.788564 0.701724 1.232933 7 6 0 1.580902 0.735419 -1.486345 8 6 0 2.285294 0.820636 0.895346 9 6 0 -1.663701 -1.128409 0.138344 10 8 0 -2.207587 -0.002259 -0.505679 11 6 0 -1.687330 1.145867 0.125198 12 8 0 -2.089332 2.198551 -0.337980 13 8 0 -2.027523 -2.203770 -0.303790 14 1 0 3.335997 -1.053109 0.692503 15 1 0 2.003717 -1.141874 1.928205 16 1 0 0.491912 -1.129521 -2.001025 17 1 0 2.301901 -1.219636 -1.985711 18 1 0 0.682441 2.067321 -0.070371 19 1 0 0.684317 -2.132355 0.137595 20 1 0 -0.325336 -1.325501 1.960921 21 1 0 -0.322147 1.411957 1.916284 22 1 0 2.612576 0.884213 -1.913344 23 1 0 0.846495 1.176512 -2.207201 24 1 0 1.950429 1.196772 1.895435 25 1 0 3.368300 1.092140 0.768370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1484629 0.7072556 0.5887848 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.7992651712 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999528 -0.029626 -0.005626 -0.005872 Ang= -3.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.388404691824E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 0.002625228 -0.000026027 0.001519424 2 6 0.010016264 -0.003145392 -0.012883160 3 6 -0.003299687 0.003688714 -0.005954549 4 6 -0.009578007 -0.006442361 0.014223607 5 6 -0.004600064 -0.023365034 0.004099812 6 6 0.000948847 0.021797819 -0.006158850 7 6 0.009897419 0.003425271 -0.001036011 8 6 -0.002301912 -0.001610371 -0.000884307 9 6 -0.002587060 0.002180760 -0.003090286 10 8 0.001191837 -0.001112801 -0.001008638 11 6 -0.002426643 -0.000957054 -0.005511144 12 8 0.001848583 0.005715771 0.004622502 13 8 0.000857759 -0.003239735 0.005107084 14 1 -0.000484710 0.000666349 -0.000384756 15 1 0.000581176 0.000638844 0.000657783 16 1 0.000162004 -0.000106970 -0.000424844 17 1 0.001195553 0.000449421 -0.000785154 18 1 -0.003244437 0.003614248 0.007335793 19 1 -0.003107206 0.000361845 0.001834420 20 1 0.001118729 -0.000350723 -0.000058976 21 1 0.000472018 0.000067038 -0.000109955 22 1 0.000419124 0.000482504 -0.000485459 23 1 -0.000445471 -0.001418375 -0.000287351 24 1 0.000729457 0.000164407 -0.000348137 25 1 0.000011199 -0.001478146 0.000011153 ------------------------------------------------------------------- Cartesian Forces: Max 0.023365034 RMS 0.005363178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019071687 RMS 0.002765399 Search for a saddle point. Step number 23 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03366 -0.00554 -0.00139 0.00314 0.00964 Eigenvalues --- 0.01127 0.01192 0.01222 0.01642 0.01752 Eigenvalues --- 0.02290 0.02523 0.02816 0.02850 0.03182 Eigenvalues --- 0.03401 0.03451 0.03644 0.03750 0.03872 Eigenvalues --- 0.03968 0.04082 0.04107 0.04257 0.04404 Eigenvalues --- 0.04468 0.05400 0.06142 0.06708 0.07018 Eigenvalues --- 0.07184 0.07839 0.08190 0.08459 0.08658 Eigenvalues --- 0.09185 0.09424 0.11231 0.11638 0.13928 Eigenvalues --- 0.14826 0.15764 0.19373 0.23239 0.28470 Eigenvalues --- 0.30734 0.32793 0.34469 0.35388 0.36168 Eigenvalues --- 0.36586 0.37592 0.37877 0.38047 0.38186 Eigenvalues --- 0.38373 0.39158 0.39604 0.40943 0.41574 Eigenvalues --- 0.42796 0.43405 0.44732 0.46458 0.49281 Eigenvalues --- 0.69970 0.95982 1.28915 1.31803 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D80 1 0.63151 0.47733 0.14056 0.13592 -0.12203 A20 D86 D3 D78 A13 1 -0.12181 0.11489 0.11123 0.11072 0.10591 RFO step: Lambda0=2.151979589D-04 Lambda=-8.63082181D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.07737184 RMS(Int)= 0.00279651 Iteration 2 RMS(Cart)= 0.00325799 RMS(Int)= 0.00072754 Iteration 3 RMS(Cart)= 0.00000576 RMS(Int)= 0.00072751 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71878 0.00130 0.00000 -0.01313 -0.01346 2.70532 R2 3.02078 0.00141 0.00000 -0.01431 -0.01422 3.00656 R3 2.12777 -0.00077 0.00000 -0.00117 -0.00117 2.12660 R4 2.11429 -0.00011 0.00000 -0.00049 -0.00049 2.11380 R5 2.68902 0.01907 0.00000 0.07209 0.07217 2.76119 R6 2.96546 0.00638 0.00000 0.00960 0.01019 2.97565 R7 2.12013 0.00033 0.00000 -0.00285 -0.00285 2.11727 R8 2.12952 0.00079 0.00000 -0.00101 -0.00101 2.12851 R9 5.20234 0.00119 0.00000 -0.12281 -0.12275 5.07959 R10 2.71422 0.00797 0.00000 0.03942 0.03989 2.75411 R11 2.71257 0.00178 0.00000 0.01914 0.01959 2.73216 R12 2.07162 0.00123 0.00000 0.00324 0.00324 2.07485 R13 4.98609 0.00194 0.00000 -0.09717 -0.09759 4.88851 R14 2.07017 0.00180 0.00000 0.00133 0.00133 2.07150 R15 2.53652 0.01825 0.00000 0.05243 0.05145 2.58797 R16 2.82881 -0.00239 0.00000 -0.01607 -0.01617 2.81263 R17 2.06203 0.00002 0.00000 -0.00377 -0.00377 2.05826 R18 2.82331 -0.00104 0.00000 -0.00277 -0.00275 2.82055 R19 2.06053 0.00000 0.00000 -0.00279 -0.00279 2.05775 R20 2.12862 0.00034 0.00000 -0.00305 -0.00305 2.12557 R21 2.11578 -0.00007 0.00000 -0.00166 -0.00166 2.11411 R22 2.11598 -0.00062 0.00000 -0.00087 -0.00087 2.11511 R23 2.12352 -0.00031 0.00000 0.00012 0.00012 2.12364 R24 2.65827 0.00685 0.00000 0.01170 0.01179 2.67005 R25 2.30225 0.00113 0.00000 0.00239 0.00239 2.30465 R26 2.66369 0.00672 0.00000 0.00999 0.01014 2.67383 R27 2.30228 0.00175 0.00000 0.00196 0.00196 2.30423 A1 1.96692 -0.00017 0.00000 -0.02781 -0.03041 1.93651 A2 1.93527 0.00037 0.00000 -0.00229 -0.00174 1.93353 A3 1.95071 0.00058 0.00000 0.02005 0.02070 1.97141 A4 1.80430 -0.00003 0.00000 0.00302 0.00347 1.80777 A5 1.91008 -0.00065 0.00000 0.00406 0.00526 1.91534 A6 1.88981 -0.00015 0.00000 0.00246 0.00203 1.89184 A7 1.96866 -0.00140 0.00000 -0.00741 -0.00894 1.95972 A8 1.95025 0.00082 0.00000 0.00180 0.00235 1.95259 A9 1.92682 0.00089 0.00000 -0.00366 -0.00336 1.92346 A10 1.92083 0.00004 0.00000 0.00123 0.00173 1.92256 A11 1.81613 0.00004 0.00000 0.00648 0.00692 1.82305 A12 1.87435 -0.00039 0.00000 0.00224 0.00200 1.87635 A13 2.01077 0.00348 0.00000 0.04448 0.04377 2.05454 A14 1.56288 -0.00113 0.00000 -0.01024 -0.00905 1.55384 A15 1.04043 -0.00168 0.00000 -0.01814 -0.01841 1.02202 A16 2.09180 -0.00206 0.00000 -0.01523 -0.01599 2.07581 A17 2.00383 0.00479 0.00000 0.11243 0.11207 2.11590 A18 2.17724 -0.00266 0.00000 -0.09095 -0.09076 2.08648 A19 2.10302 -0.00229 0.00000 -0.01020 -0.01108 2.09193 A20 1.61896 0.00026 0.00000 0.00721 0.00739 1.62635 A21 2.12110 0.00060 0.00000 0.00284 0.00342 2.12451 A22 1.97539 0.00109 0.00000 0.01260 0.01229 1.98768 A23 2.05904 0.00169 0.00000 0.00746 0.00769 2.06674 A24 1.10932 -0.00078 0.00000 -0.00658 -0.00640 1.10292 A25 1.83611 -0.00081 0.00000 0.02818 0.02621 1.86231 A26 1.59685 0.00188 0.00000 -0.05745 -0.05670 1.54016 A27 1.39972 -0.00072 0.00000 0.02518 0.02692 1.42663 A28 1.89257 -0.00152 0.00000 -0.00662 -0.00615 1.88641 A29 2.25957 0.00002 0.00000 -0.01247 -0.01336 2.24620 A30 2.12540 0.00153 0.00000 0.01912 0.01956 2.14496 A31 1.79918 -0.00038 0.00000 -0.02836 -0.03009 1.76909 A32 1.61879 0.00005 0.00000 0.02604 0.02733 1.64612 A33 1.38958 0.00015 0.00000 0.01689 0.01697 1.40655 A34 1.88290 0.00069 0.00000 -0.00406 -0.00412 1.87878 A35 2.27003 -0.00134 0.00000 -0.01306 -0.01278 2.25725 A36 2.12746 0.00066 0.00000 0.01614 0.01582 2.14328 A37 1.95091 -0.00010 0.00000 -0.02122 -0.02228 1.92863 A38 1.82040 0.00016 0.00000 0.03012 0.03020 1.85059 A39 1.92012 -0.00077 0.00000 -0.02007 -0.01961 1.90051 A40 1.92743 0.00040 0.00000 0.00613 0.00657 1.93401 A41 1.95843 0.00036 0.00000 0.00346 0.00308 1.96152 A42 1.88038 -0.00007 0.00000 0.00423 0.00424 1.88462 A43 1.93061 0.00431 0.00000 0.02641 0.02472 1.95532 A44 1.90474 -0.00149 0.00000 0.01089 0.01136 1.91610 A45 1.82818 -0.00180 0.00000 -0.02797 -0.02725 1.80093 A46 1.96606 -0.00107 0.00000 -0.01623 -0.01584 1.95022 A47 1.94462 -0.00089 0.00000 0.00260 0.00305 1.94767 A48 1.88387 0.00079 0.00000 0.00334 0.00311 1.88698 A49 1.88114 0.00007 0.00000 0.00879 0.00841 1.88955 A50 2.39204 -0.00685 0.00000 -0.05450 -0.05457 2.33747 A51 2.00979 0.00680 0.00000 0.04641 0.04630 2.05609 A52 1.88017 0.00255 0.00000 0.00015 0.00019 1.88037 A53 1.88782 -0.00178 0.00000 0.00190 0.00176 1.88958 A54 2.39978 -0.00750 0.00000 -0.06112 -0.06123 2.33855 A55 1.99528 0.00929 0.00000 0.05990 0.05977 2.05505 D1 0.79949 0.00053 0.00000 0.09556 0.09504 0.89453 D2 -1.27852 -0.00011 0.00000 0.07901 0.07919 -1.19933 D3 -2.33329 0.00083 0.00000 0.08291 0.08290 -2.25038 D4 -1.21359 0.00044 0.00000 0.11051 0.11024 -1.10335 D5 2.99158 -0.00021 0.00000 0.09396 0.09439 3.08597 D6 1.93682 0.00074 0.00000 0.09786 0.09810 2.03492 D7 2.95919 -0.00002 0.00000 0.09524 0.09446 3.05365 D8 0.88117 -0.00066 0.00000 0.07869 0.07861 0.95979 D9 -0.17359 0.00028 0.00000 0.08259 0.08233 -0.09126 D10 -0.07191 -0.00048 0.00000 -0.10663 -0.10696 -0.17887 D11 2.10048 0.00007 0.00000 -0.10167 -0.10182 1.99866 D12 -2.16917 -0.00062 0.00000 -0.10709 -0.10706 -2.27623 D13 2.01860 -0.00014 0.00000 -0.12178 -0.12217 1.89642 D14 -2.09219 0.00040 0.00000 -0.11683 -0.11704 -2.20923 D15 -0.07866 -0.00028 0.00000 -0.12224 -0.12228 -0.20094 D16 -2.25394 -0.00061 0.00000 -0.11571 -0.11580 -2.36974 D17 -0.08154 -0.00007 0.00000 -0.11075 -0.11067 -0.19221 D18 1.93200 -0.00076 0.00000 -0.11616 -0.11591 1.81609 D19 -0.68090 -0.00024 0.00000 -0.00493 -0.00452 -0.68542 D20 1.20820 -0.00053 0.00000 0.00765 0.00738 1.21558 D21 2.45219 -0.00053 0.00000 0.00725 0.00719 2.45938 D22 -2.85586 0.00015 0.00000 -0.00224 -0.00175 -2.85761 D23 -0.96676 -0.00014 0.00000 0.01034 0.01015 -0.95661 D24 0.27723 -0.00014 0.00000 0.00995 0.00997 0.28719 D25 1.34257 -0.00048 0.00000 -0.00379 -0.00355 1.33902 D26 -3.05151 -0.00078 0.00000 0.00879 0.00835 -3.04316 D27 -1.80753 -0.00077 0.00000 0.00839 0.00816 -1.79936 D28 -0.14866 -0.00043 0.00000 -0.07222 -0.07207 -0.22074 D29 1.93403 0.00009 0.00000 -0.05775 -0.05796 1.87608 D30 -2.33666 -0.00025 0.00000 -0.04621 -0.04650 -2.38316 D31 2.04230 -0.00037 0.00000 -0.07444 -0.07432 1.96797 D32 -2.15820 0.00015 0.00000 -0.05997 -0.06021 -2.21840 D33 -0.14570 -0.00019 0.00000 -0.04843 -0.04875 -0.19445 D34 -2.23727 -0.00079 0.00000 -0.06795 -0.06761 -2.30488 D35 -0.15458 -0.00027 0.00000 -0.05349 -0.05349 -0.20807 D36 1.85792 -0.00061 0.00000 -0.04194 -0.04204 1.81588 D37 0.96049 0.00029 0.00000 0.09212 0.09112 1.05161 D38 -0.94319 -0.00039 0.00000 0.09321 0.09274 -0.85045 D39 -3.07137 -0.00105 0.00000 0.08259 0.08186 -2.98951 D40 -1.18841 0.00225 0.00000 0.10202 0.10152 -1.08689 D41 -3.09209 0.00157 0.00000 0.10311 0.10314 -2.98895 D42 1.06291 0.00091 0.00000 0.09249 0.09227 1.15518 D43 2.79598 0.00385 0.00000 0.20029 0.20037 2.99635 D44 0.89229 0.00317 0.00000 0.20137 0.20199 1.09429 D45 -1.23589 0.00251 0.00000 0.19076 0.19112 -1.04477 D46 -0.93925 0.00028 0.00000 0.03230 0.03258 -0.90666 D47 -2.95755 -0.00011 0.00000 0.00413 0.00488 -2.95267 D48 1.22743 -0.00054 0.00000 -0.00778 -0.00722 1.22021 D49 0.89466 -0.00003 0.00000 0.04108 0.04137 0.93603 D50 -1.12365 -0.00041 0.00000 0.01291 0.01366 -1.10998 D51 3.06133 -0.00085 0.00000 0.00100 0.00157 3.06290 D52 -2.10035 -0.00034 0.00000 0.00462 0.00249 -2.09786 D53 2.16453 -0.00073 0.00000 -0.02356 -0.02522 2.13931 D54 0.06632 -0.00116 0.00000 -0.03547 -0.03732 0.02901 D55 1.31262 0.00113 0.00000 0.07975 0.08015 1.39276 D56 -0.82435 0.00066 0.00000 0.05780 0.05860 -0.76575 D57 -2.94450 0.00104 0.00000 0.06317 0.06363 -2.88087 D58 -0.76631 -0.00164 0.00000 0.03805 0.03893 -0.72739 D59 -2.90328 -0.00212 0.00000 0.01610 0.01738 -2.88590 D60 1.25975 -0.00173 0.00000 0.02147 0.02241 1.28217 D61 2.21322 -0.00063 0.00000 0.09724 0.09514 2.30836 D62 0.07626 -0.00111 0.00000 0.07529 0.07359 0.14985 D63 -2.04390 -0.00072 0.00000 0.08066 0.07862 -1.96527 D64 1.16054 -0.00172 0.00000 0.10023 0.10009 1.26063 D65 3.07284 -0.00284 0.00000 0.07973 0.07908 -3.13127 D66 -1.08084 -0.00158 0.00000 0.10802 0.10697 -0.97387 D67 -1.02078 0.00037 0.00000 0.10339 0.10415 -0.91663 D68 0.89152 -0.00076 0.00000 0.08289 0.08313 0.97466 D69 3.02102 0.00050 0.00000 0.11118 0.11103 3.13205 D70 -2.95656 -0.00096 0.00000 0.10124 0.10159 -2.85498 D71 -1.04426 -0.00209 0.00000 0.08073 0.08057 -0.96369 D72 1.08524 -0.00083 0.00000 0.10902 0.10847 1.19371 D73 -0.00234 0.00103 0.00000 -0.08185 -0.08273 -0.08507 D74 1.69554 0.00114 0.00000 -0.06475 -0.06485 1.63069 D75 -1.52684 0.00141 0.00000 -0.07806 -0.07803 -1.60487 D76 -1.69246 -0.00027 0.00000 -0.02698 -0.02779 -1.72025 D77 0.00543 -0.00015 0.00000 -0.00988 -0.00991 -0.00448 D78 3.06623 0.00012 0.00000 -0.02318 -0.02309 3.04314 D79 1.56363 -0.00059 0.00000 -0.02872 -0.02970 1.53394 D80 -3.02167 -0.00048 0.00000 -0.01162 -0.01181 -3.03348 D81 0.03914 -0.00021 0.00000 -0.02493 -0.02500 0.01414 D82 -1.87506 0.00076 0.00000 0.00309 0.00423 -1.87084 D83 1.29176 -0.00023 0.00000 -0.03670 -0.03546 1.25630 D84 -0.01508 0.00038 0.00000 0.01175 0.01185 -0.00323 D85 -3.13144 -0.00062 0.00000 -0.02805 -0.02783 3.12391 D86 3.02257 0.00058 0.00000 0.01102 0.01117 3.03374 D87 -0.09379 -0.00042 0.00000 -0.02877 -0.02852 -0.12230 D88 1.83322 -0.00039 0.00000 -0.01672 -0.01826 1.81496 D89 -1.33796 0.00037 0.00000 0.01732 0.01570 -1.32226 D90 0.00596 -0.00010 0.00000 0.00486 0.00478 0.01073 D91 3.11796 0.00066 0.00000 0.03890 0.03874 -3.12649 D92 -3.06282 -0.00023 0.00000 0.01838 0.01842 -3.04440 D93 0.04918 0.00053 0.00000 0.05242 0.05238 0.10156 D94 0.01849 -0.00038 0.00000 -0.00832 -0.00856 0.00993 D95 3.14109 0.00017 0.00000 0.02010 0.02220 -3.11989 D96 -0.01537 0.00032 0.00000 0.00266 0.00274 -0.01263 D97 -3.13503 0.00003 0.00000 -0.02051 -0.02275 3.12541 Item Value Threshold Converged? Maximum Force 0.019072 0.000450 NO RMS Force 0.002765 0.000300 NO Maximum Displacement 0.420673 0.001800 NO RMS Displacement 0.077450 0.001200 NO Predicted change in Energy=-6.619559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360683 -0.566137 2.321452 2 6 0 2.958126 -0.916267 -0.084325 3 6 0 2.511182 1.391733 0.743015 4 6 0 2.112102 -1.213877 1.069214 5 6 0 -0.284132 -0.256638 0.885547 6 6 0 -0.154597 1.076913 0.602044 7 6 0 3.335267 0.610133 -0.170242 8 6 0 2.457703 1.011133 2.136792 9 6 0 -0.429450 -0.990515 -0.401149 10 8 0 -0.386251 -0.049973 -1.454663 11 6 0 -0.207626 1.231310 -0.881573 12 8 0 -0.127570 2.184981 -1.637159 13 8 0 -0.556023 -2.167563 -0.694199 14 1 0 3.373611 -0.847961 2.722655 15 1 0 1.593294 -0.809104 3.098169 16 1 0 2.488406 -1.252493 -1.044347 17 1 0 3.947781 -1.445365 0.012204 18 1 0 1.858312 2.194361 0.375486 19 1 0 1.298482 -1.938147 0.946370 20 1 0 -0.382709 -0.739946 1.856639 21 1 0 -0.111324 1.926082 1.282318 22 1 0 4.421457 0.678197 0.113914 23 1 0 3.234054 0.949064 -1.231592 24 1 0 1.608153 1.507955 2.669895 25 1 0 3.409032 1.274095 2.674107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.503457 0.000000 3 C 2.519399 2.492211 0.000000 4 C 1.431594 1.461158 2.656101 0.000000 5 C 3.025337 3.447898 3.248265 2.586886 0.000000 6 C 3.461591 3.759376 2.688003 3.256361 1.369493 7 C 2.922664 1.574648 1.457413 2.521785 3.868596 8 C 1.591004 2.983062 1.445797 2.491954 3.269636 9 C 3.921415 3.403169 3.953674 2.944715 1.488382 10 O 4.697991 3.716604 3.911959 3.737164 2.351535 11 C 4.481785 3.907643 3.171268 3.894309 2.311396 12 O 5.425003 4.642257 3.641083 4.888028 3.514265 13 O 4.490645 3.779805 4.913443 3.337369 2.494225 14 H 1.125349 2.838385 3.111106 2.111674 4.135663 15 H 1.118574 3.464465 3.351560 2.132993 2.953920 16 H 3.437441 1.120413 3.191726 2.147146 3.521816 17 H 2.936758 1.126357 3.262978 2.130863 4.481617 18 H 3.414602 3.331219 1.097965 3.487370 3.295090 19 H 2.213941 2.204765 3.549662 1.096191 2.309944 20 H 2.787913 3.867765 3.762820 2.658708 1.089185 21 H 3.660843 4.400929 2.730185 3.853359 2.225209 22 H 3.266249 2.173236 2.134023 3.134592 4.859208 23 H 3.960143 2.207219 2.148854 3.351238 4.279442 24 H 2.233735 3.909605 2.131158 3.197579 3.142997 25 H 2.147057 3.551049 2.132860 3.232292 4.379675 6 7 8 9 10 6 C 0.000000 7 C 3.604644 0.000000 8 C 3.030493 2.500665 0.000000 9 C 2.314347 4.097376 4.333982 0.000000 10 O 2.356603 3.991889 4.702400 1.412932 0.000000 11 C 1.492571 3.666599 4.032739 2.283970 1.414929 12 O 2.498515 4.077160 4.722739 3.420910 2.257264 13 O 3.516819 4.809602 5.215474 1.219566 2.256394 14 H 4.544268 3.239809 2.153683 4.923590 5.676559 15 H 3.583688 3.966259 2.232647 4.045940 5.022266 16 H 3.888727 2.224996 3.904432 2.999370 3.142939 17 H 4.851732 2.152564 3.573316 4.420170 4.783581 18 H 2.313400 2.233605 2.204880 3.997556 3.663952 19 H 3.364608 3.448050 3.385137 2.387376 3.488335 20 H 2.219689 4.444582 3.348537 2.272131 3.382425 21 H 1.088914 3.964926 2.857824 3.382574 3.386952 22 H 4.619255 1.124805 2.838875 5.155695 5.109278 23 H 3.855064 1.118741 3.457251 4.227631 3.762239 24 H 2.751198 3.443165 1.119271 4.452583 4.839087 25 H 4.126957 2.921748 1.123781 5.414758 5.762297 11 12 13 14 15 11 C 0.000000 12 O 1.219347 0.000000 13 O 3.421816 4.474079 0.000000 14 H 5.489907 6.361209 5.371989 0.000000 15 H 4.821301 5.860823 4.565855 1.819903 0.000000 16 H 3.669381 4.360158 3.198203 3.890699 4.261251 17 H 5.023031 5.701605 4.615715 2.834274 3.933398 18 H 2.603030 2.827465 5.098982 4.130502 4.062516 19 H 3.956664 5.070348 2.486622 2.941063 2.447834 20 H 3.378507 4.563652 2.928294 3.856369 2.334687 21 H 2.274732 2.930979 4.567528 4.681308 3.699227 22 H 4.767110 5.101990 5.790225 3.198854 4.372225 23 H 3.470928 3.604510 4.936278 4.345669 4.952785 24 H 3.998313 4.692740 5.432331 2.944480 2.356354 25 H 5.071973 5.650158 6.237961 2.122906 2.795792 16 17 18 19 20 16 H 0.000000 17 H 1.811982 0.000000 18 H 3.780707 4.212536 0.000000 19 H 2.418469 2.852067 4.209149 0.000000 20 H 4.113603 4.759486 3.978208 2.256254 0.000000 21 H 4.719671 5.427354 2.184898 4.127067 2.740656 22 H 2.967460 2.178125 2.989463 4.158270 5.303606 23 H 2.331931 2.791008 2.454818 4.101944 5.046870 24 H 4.710681 4.610779 2.407912 3.865496 3.110944 25 H 4.588910 3.843363 2.921520 4.214024 4.370573 21 22 23 24 25 21 H 0.000000 22 H 4.844428 0.000000 23 H 4.297192 1.814850 0.000000 24 H 2.248733 3.890530 4.263510 0.000000 25 H 3.841233 2.816858 3.923105 1.816005 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.249081 -0.848708 0.825689 2 6 0 1.353373 -0.673389 -1.505462 3 6 0 1.437771 1.362007 -0.069789 4 6 0 1.331465 -1.289643 -0.180799 5 6 0 -0.743119 -0.663037 1.231802 6 6 0 -0.816973 0.704451 1.237542 7 6 0 1.593405 0.881342 -1.436827 8 6 0 2.202751 0.733725 0.983965 9 6 0 -1.595235 -1.167069 0.120438 10 8 0 -2.179074 -0.056172 -0.528729 11 6 0 -1.718039 1.113597 0.120202 12 8 0 -2.100061 2.189000 -0.309188 13 8 0 -1.853462 -2.278278 -0.310694 14 1 0 3.311222 -1.052095 0.514400 15 1 0 2.073349 -1.333021 1.818548 16 1 0 0.419965 -0.894717 -2.084332 17 1 0 2.223727 -1.066111 -2.102901 18 1 0 0.682839 2.117224 0.185658 19 1 0 0.604833 -2.087591 0.011347 20 1 0 -0.257576 -1.321805 1.950548 21 1 0 -0.399433 1.415177 1.949063 22 1 0 2.643634 1.049951 -1.802581 23 1 0 0.894362 1.387544 -2.148642 24 1 0 1.810447 1.001782 1.997379 25 1 0 3.286529 1.027598 0.939840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1316373 0.7311976 0.6027612 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.1231640117 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.022568 0.001640 -0.009382 Ang= -2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.448452001433E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 0.003283392 0.002311340 0.000420342 2 6 -0.003895057 -0.000822958 0.011515347 3 6 0.004074513 -0.003793538 0.000393481 4 6 0.004111639 -0.005931634 -0.014225327 5 6 -0.000358522 0.012893322 -0.000376576 6 6 -0.000975318 -0.012416078 -0.001074120 7 6 -0.010066106 0.006271332 0.007940202 8 6 0.002300739 0.001938021 -0.004006162 9 6 -0.000589416 0.004188942 -0.001618167 10 8 0.000198865 0.000829071 0.000499242 11 6 -0.000178700 -0.002546366 0.003358078 12 8 -0.000663502 -0.004135224 -0.000804120 13 8 -0.000971901 0.002276232 -0.003292566 14 1 -0.000000133 -0.000189787 0.000550396 15 1 0.000264088 0.000713064 -0.000224985 16 1 -0.001050453 0.000146421 0.001191139 17 1 -0.000738067 0.000602411 0.000257401 18 1 0.004206041 -0.000813535 -0.002560348 19 1 0.002148345 -0.001948207 0.001457470 20 1 0.000132678 -0.000622908 0.000014515 21 1 -0.000403657 0.000149447 -0.000460382 22 1 -0.001308248 -0.000411782 0.000697239 23 1 -0.000324298 0.000624550 0.000314515 24 1 0.000512108 -0.000220131 0.000506176 25 1 0.000290968 0.000907996 -0.000472789 ------------------------------------------------------------------- Cartesian Forces: Max 0.014225327 RMS 0.003867386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014337038 RMS 0.002244633 Search for a saddle point. Step number 24 out of a maximum of 150 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 --- -0.03392 -0.00296 -0.00259 0.00362 0.00963 Eigenvalues --- 0.01113 0.01190 0.01238 0.01661 0.01755 Eigenvalues --- 0.02385 0.02552 0.02845 0.02895 0.03182 Eigenvalues --- 0.03390 0.03490 0.03658 0.03760 0.03884 Eigenvalues --- 0.04039 0.04084 0.04126 0.04303 0.04407 Eigenvalues --- 0.04511 0.05514 0.06137 0.06707 0.07017 Eigenvalues --- 0.07179 0.07838 0.08260 0.08453 0.08589 Eigenvalues --- 0.09187 0.09474 0.11261 0.11665 0.14038 Eigenvalues --- 0.14770 0.15693 0.19415 0.23545 0.28415 Eigenvalues --- 0.30872 0.32829 0.34464 0.35594 0.36230 Eigenvalues --- 0.36591 0.37605 0.37924 0.38047 0.38270 Eigenvalues --- 0.38471 0.39138 0.39643 0.40951 0.41709 Eigenvalues --- 0.42768 0.43353 0.44633 0.46565 0.49254 Eigenvalues --- 0.70260 0.95816 1.28917 1.31838 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D80 1 0.62858 0.48112 0.13792 0.13232 -0.12069 A20 D86 D78 D3 A13 1 -0.11971 0.11676 0.11261 0.10839 0.10729 RFO step: Lambda0=4.091360341D-08 Lambda=-4.52814591D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09529013 RMS(Int)= 0.00375544 Iteration 2 RMS(Cart)= 0.00485646 RMS(Int)= 0.00097176 Iteration 3 RMS(Cart)= 0.00001004 RMS(Int)= 0.00097173 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70532 0.00348 0.00000 0.02218 0.02309 2.72841 R2 3.00656 0.00090 0.00000 -0.00457 -0.00465 3.00191 R3 2.12660 0.00024 0.00000 0.00254 0.00254 2.12914 R4 2.11380 -0.00049 0.00000 -0.00181 -0.00181 2.11199 R5 2.76119 -0.01434 0.00000 -0.06213 -0.06191 2.69927 R6 2.97565 0.00047 0.00000 0.01153 0.01149 2.98714 R7 2.11727 -0.00062 0.00000 0.00341 0.00341 2.12068 R8 2.12851 -0.00091 0.00000 0.00088 0.00088 2.12939 R9 5.07959 0.00164 0.00000 -0.03624 -0.03591 5.04368 R10 2.75411 -0.01431 0.00000 -0.08797 -0.08762 2.66649 R11 2.73216 -0.00492 0.00000 -0.01050 -0.01120 2.72096 R12 2.07485 -0.00224 0.00000 -0.00525 -0.00525 2.06960 R13 4.88851 0.00372 0.00000 0.09814 0.09765 4.98616 R14 2.07150 -0.00047 0.00000 -0.00307 -0.00307 2.06843 R15 2.58797 -0.00935 0.00000 -0.02494 -0.02522 2.56275 R16 2.81263 0.00289 0.00000 0.01068 0.01059 2.82322 R17 2.05826 0.00028 0.00000 -0.00074 -0.00074 2.05752 R18 2.82055 -0.00128 0.00000 -0.00950 -0.00934 2.81122 R19 2.05775 -0.00019 0.00000 0.00245 0.00245 2.06020 R20 2.12557 -0.00111 0.00000 0.00402 0.00402 2.12960 R21 2.11411 -0.00008 0.00000 0.00173 0.00173 2.11584 R22 2.11511 -0.00025 0.00000 0.00085 0.00085 2.11597 R23 2.12364 0.00023 0.00000 0.00256 0.00256 2.12620 R24 2.67005 -0.00549 0.00000 -0.00383 -0.00400 2.66606 R25 2.30465 -0.00130 0.00000 0.00125 0.00125 2.30590 R26 2.67383 -0.00605 0.00000 -0.00044 -0.00046 2.67337 R27 2.30423 -0.00278 0.00000 -0.00058 -0.00058 2.30366 A1 1.93651 0.00020 0.00000 0.01646 0.01455 1.95107 A2 1.93353 -0.00006 0.00000 -0.02158 -0.02099 1.91254 A3 1.97141 0.00040 0.00000 0.00402 0.00445 1.97586 A4 1.80777 0.00018 0.00000 -0.00053 0.00020 1.80796 A5 1.91534 -0.00065 0.00000 -0.00684 -0.00631 1.90903 A6 1.89184 -0.00009 0.00000 0.00783 0.00753 1.89936 A7 1.95972 0.00083 0.00000 0.00165 -0.00034 1.95938 A8 1.95259 -0.00123 0.00000 -0.01380 -0.01245 1.94015 A9 1.92346 0.00000 0.00000 0.01595 0.01570 1.93916 A10 1.92256 -0.00008 0.00000 0.00054 0.00011 1.92267 A11 1.82305 0.00003 0.00000 -0.00111 0.00046 1.82351 A12 1.87635 0.00055 0.00000 -0.00223 -0.00250 1.87385 A13 2.05454 -0.00332 0.00000 -0.00773 -0.00813 2.04641 A14 1.55384 0.00323 0.00000 -0.00390 -0.00470 1.54914 A15 1.02202 0.00149 0.00000 0.03169 0.03260 1.05463 A16 2.07581 -0.00105 0.00000 0.00372 0.00338 2.07919 A17 2.11590 -0.00200 0.00000 -0.02123 -0.02131 2.09459 A18 2.08648 0.00311 0.00000 0.01925 0.01946 2.10595 A19 2.09193 -0.00292 0.00000 -0.01293 -0.01438 2.07755 A20 1.62635 0.00202 0.00000 -0.02179 -0.02259 1.60375 A21 2.12451 0.00223 0.00000 -0.03322 -0.03447 2.09005 A22 1.98768 -0.00224 0.00000 -0.04121 -0.04336 1.94433 A23 2.06674 0.00069 0.00000 0.04604 0.04822 2.11495 A24 1.10292 0.00164 0.00000 0.09186 0.09444 1.19737 A25 1.86231 0.00021 0.00000 -0.01252 -0.01598 1.84633 A26 1.54016 0.00128 0.00000 -0.00025 0.00103 1.54118 A27 1.42663 -0.00029 0.00000 0.03149 0.03284 1.45947 A28 1.88641 -0.00152 0.00000 -0.01201 -0.01162 1.87480 A29 2.24620 0.00051 0.00000 0.00268 0.00224 2.24844 A30 2.14496 0.00092 0.00000 0.00691 0.00676 2.15173 A31 1.76909 0.00118 0.00000 0.01179 0.00753 1.77662 A32 1.64612 0.00098 0.00000 0.07495 0.07602 1.72214 A33 1.40655 -0.00145 0.00000 -0.02158 -0.01929 1.38726 A34 1.87878 -0.00025 0.00000 0.01213 0.01157 1.89035 A35 2.25725 0.00065 0.00000 0.00309 0.00215 2.25940 A36 2.14328 -0.00044 0.00000 -0.02091 -0.02139 2.12189 A37 1.92863 0.00291 0.00000 0.01476 0.01225 1.94087 A38 1.85059 -0.00096 0.00000 -0.01398 -0.01363 1.83696 A39 1.90051 -0.00059 0.00000 -0.00603 -0.00499 1.89551 A40 1.93401 -0.00098 0.00000 -0.00757 -0.00614 1.92787 A41 1.96152 -0.00125 0.00000 0.01379 0.01375 1.97527 A42 1.88462 0.00083 0.00000 -0.00298 -0.00341 1.88121 A43 1.95532 -0.00067 0.00000 -0.01300 -0.01606 1.93926 A44 1.91610 -0.00010 0.00000 0.00535 0.00569 1.92179 A45 1.80093 0.00094 0.00000 0.01396 0.01565 1.81657 A46 1.95022 0.00066 0.00000 0.00459 0.00568 1.95590 A47 1.94767 -0.00056 0.00000 0.00317 0.00382 1.95149 A48 1.88698 -0.00026 0.00000 -0.01358 -0.01411 1.87288 A49 1.88955 0.00164 0.00000 0.00965 0.00946 1.89901 A50 2.33747 0.00353 0.00000 0.01918 0.01926 2.35673 A51 2.05609 -0.00517 0.00000 -0.02871 -0.02864 2.02745 A52 1.88037 -0.00272 0.00000 -0.01304 -0.01324 1.86713 A53 1.88958 0.00285 0.00000 0.00300 0.00322 1.89280 A54 2.33855 0.00230 0.00000 0.01045 0.01034 2.34889 A55 2.05505 -0.00515 0.00000 -0.01346 -0.01358 2.04147 D1 0.89453 -0.00050 0.00000 0.01307 0.01230 0.90683 D2 -1.19933 0.00197 0.00000 0.08355 0.08434 -1.11499 D3 -2.25038 -0.00075 0.00000 -0.02247 -0.02216 -2.27254 D4 -1.10335 -0.00080 0.00000 0.01680 0.01612 -1.08723 D5 3.08597 0.00167 0.00000 0.08728 0.08817 -3.10905 D6 2.03492 -0.00105 0.00000 -0.01874 -0.01833 2.01659 D7 3.05365 -0.00092 0.00000 0.01964 0.01861 3.07225 D8 0.95979 0.00156 0.00000 0.09012 0.09065 1.05044 D9 -0.09126 -0.00116 0.00000 -0.01591 -0.01585 -0.10712 D10 -0.17887 -0.00008 0.00000 -0.11076 -0.11080 -0.28967 D11 1.99866 0.00022 0.00000 -0.11018 -0.11079 1.88787 D12 -2.27623 0.00036 0.00000 -0.11638 -0.11651 -2.39274 D13 1.89642 0.00005 0.00000 -0.12843 -0.12836 1.76806 D14 -2.20923 0.00035 0.00000 -0.12786 -0.12835 -2.33758 D15 -0.20094 0.00049 0.00000 -0.13406 -0.13407 -0.33500 D16 -2.36974 -0.00025 0.00000 -0.12271 -0.12239 -2.49213 D17 -0.19221 0.00005 0.00000 -0.12214 -0.12238 -0.31459 D18 1.81609 0.00019 0.00000 -0.12834 -0.12810 1.68799 D19 -0.68542 -0.00036 0.00000 0.11281 0.11137 -0.57405 D20 1.21558 -0.00130 0.00000 0.04395 0.04215 1.25774 D21 2.45938 -0.00012 0.00000 0.14733 0.14649 2.60587 D22 -2.85761 0.00006 0.00000 0.12148 0.12097 -2.73663 D23 -0.95661 -0.00088 0.00000 0.05262 0.05176 -0.90484 D24 0.28719 0.00030 0.00000 0.15600 0.15610 0.44329 D25 1.33902 0.00018 0.00000 0.12257 0.12183 1.46085 D26 -3.04316 -0.00076 0.00000 0.05371 0.05261 -2.99055 D27 -1.79936 0.00042 0.00000 0.15710 0.15695 -1.64241 D28 -0.22074 0.00053 0.00000 -0.12485 -0.12597 -0.34670 D29 1.87608 0.00039 0.00000 -0.13420 -0.13488 1.74120 D30 -2.38316 0.00057 0.00000 -0.14787 -0.14814 -2.53130 D31 1.96797 -0.00053 0.00000 -0.14129 -0.14239 1.82558 D32 -2.21840 -0.00068 0.00000 -0.15065 -0.15130 -2.36971 D33 -0.19445 -0.00049 0.00000 -0.16432 -0.16456 -0.35902 D34 -2.30488 0.00008 0.00000 -0.14421 -0.14499 -2.44988 D35 -0.20807 -0.00006 0.00000 -0.15357 -0.15390 -0.36198 D36 1.81588 0.00012 0.00000 -0.16724 -0.16717 1.64871 D37 1.05161 -0.00048 0.00000 0.10568 0.10581 1.15742 D38 -0.85045 -0.00063 0.00000 0.07355 0.07260 -0.77785 D39 -2.98951 -0.00006 0.00000 0.10553 0.10519 -2.88431 D40 -1.08689 -0.00019 0.00000 0.10615 0.10721 -0.97968 D41 -2.98895 -0.00034 0.00000 0.07402 0.07400 -2.91495 D42 1.15518 0.00024 0.00000 0.10599 0.10659 1.26177 D43 2.99635 -0.00093 0.00000 0.09363 0.09437 3.09072 D44 1.09429 -0.00108 0.00000 0.06150 0.06115 1.15544 D45 -1.04477 -0.00051 0.00000 0.09348 0.09374 -0.95102 D46 -0.90666 -0.00043 0.00000 0.05631 0.05667 -0.84999 D47 -2.95267 -0.00045 0.00000 0.06908 0.06976 -2.88291 D48 1.22021 0.00003 0.00000 0.06874 0.06903 1.28924 D49 0.93603 0.00077 0.00000 0.04811 0.04689 0.98292 D50 -1.10998 0.00075 0.00000 0.06088 0.05997 -1.05001 D51 3.06290 0.00123 0.00000 0.06054 0.05925 3.12215 D52 -2.09786 -0.00012 0.00000 0.02815 0.02786 -2.07000 D53 2.13931 -0.00014 0.00000 0.04092 0.04095 2.18025 D54 0.02901 0.00034 0.00000 0.04058 0.04022 0.06923 D55 1.39276 -0.00182 0.00000 0.07507 0.07342 1.46618 D56 -0.76575 -0.00167 0.00000 0.07433 0.07374 -0.69201 D57 -2.88087 -0.00142 0.00000 0.08634 0.08520 -2.79567 D58 -0.72739 0.00040 0.00000 0.08555 0.08499 -0.64239 D59 -2.88590 0.00054 0.00000 0.08481 0.08531 -2.80059 D60 1.28217 0.00080 0.00000 0.09682 0.09678 1.37895 D61 2.30836 0.00096 0.00000 0.10263 0.10158 2.40994 D62 0.14985 0.00110 0.00000 0.10189 0.10190 0.25175 D63 -1.96527 0.00136 0.00000 0.11390 0.11337 -1.85191 D64 1.26063 -0.00138 0.00000 0.09468 0.09357 1.35419 D65 -3.13127 -0.00257 0.00000 0.08120 0.08074 -3.05053 D66 -0.97387 -0.00185 0.00000 0.08409 0.08343 -0.89044 D67 -0.91663 0.00166 0.00000 0.13766 0.13612 -0.78051 D68 0.97466 0.00047 0.00000 0.12417 0.12330 1.09795 D69 3.13205 0.00120 0.00000 0.12707 0.12599 -3.02514 D70 -2.85498 -0.00043 0.00000 0.04348 0.04402 -2.81095 D71 -0.96369 -0.00162 0.00000 0.02999 0.03120 -0.93249 D72 1.19371 -0.00089 0.00000 0.03289 0.03389 1.22760 D73 -0.08507 -0.00090 0.00000 -0.11691 -0.11659 -0.20166 D74 1.63069 0.00050 0.00000 -0.02891 -0.02814 1.60255 D75 -1.60487 -0.00007 0.00000 -0.09885 -0.09789 -1.70276 D76 -1.72025 -0.00189 0.00000 -0.10843 -0.10869 -1.82894 D77 -0.00448 -0.00048 0.00000 -0.02043 -0.02024 -0.02472 D78 3.04314 -0.00105 0.00000 -0.09037 -0.08999 2.95315 D79 1.53394 -0.00095 0.00000 -0.08448 -0.08539 1.44855 D80 -3.03348 0.00046 0.00000 0.00352 0.00306 -3.03042 D81 0.01414 -0.00012 0.00000 -0.06642 -0.06669 -0.05255 D82 -1.87084 0.00007 0.00000 0.02343 0.02593 -1.84491 D83 1.25630 0.00030 0.00000 0.03458 0.03682 1.29312 D84 -0.00323 0.00060 0.00000 0.00934 0.00871 0.00549 D85 3.12391 0.00084 0.00000 0.02049 0.01960 -3.13968 D86 3.03374 -0.00029 0.00000 -0.01315 -0.01326 3.02048 D87 -0.12230 -0.00005 0.00000 -0.00199 -0.00237 -0.12468 D88 1.81496 0.00178 0.00000 0.06516 0.06354 1.87850 D89 -1.32226 0.00103 0.00000 0.06800 0.06677 -1.25550 D90 0.01073 0.00023 0.00000 0.02494 0.02543 0.03617 D91 -3.12649 -0.00052 0.00000 0.02778 0.02865 -3.09784 D92 -3.04440 0.00069 0.00000 0.08787 0.08724 -2.95716 D93 0.10156 -0.00007 0.00000 0.09071 0.09046 0.19202 D94 0.00993 -0.00047 0.00000 0.00641 0.00710 0.01704 D95 -3.11989 -0.00073 0.00000 -0.00307 -0.00186 -3.12175 D96 -0.01263 0.00017 0.00000 -0.01864 -0.01915 -0.03178 D97 3.12541 0.00080 0.00000 -0.02089 -0.02166 3.10374 Item Value Threshold Converged? Maximum Force 0.014337 0.000450 NO RMS Force 0.002245 0.000300 NO Maximum Displacement 0.328385 0.001800 NO RMS Displacement 0.095242 0.001200 NO Predicted change in Energy=-3.996208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415074 -0.599947 2.287424 2 6 0 2.925204 -0.867679 -0.119826 3 6 0 2.532554 1.395964 0.788448 4 6 0 2.147474 -1.237288 1.019838 5 6 0 -0.275500 -0.198471 0.910006 6 6 0 -0.106584 1.092535 0.530658 7 6 0 3.356550 0.652614 -0.083052 8 6 0 2.414152 0.983710 2.162951 9 6 0 -0.515098 -1.000511 -0.327457 10 8 0 -0.473683 -0.138283 -1.443364 11 6 0 -0.196173 1.159272 -0.952773 12 8 0 -0.079137 2.048944 -1.777910 13 8 0 -0.724361 -2.178868 -0.565456 14 1 0 3.465972 -0.839054 2.615870 15 1 0 1.705988 -0.908943 3.094137 16 1 0 2.377936 -1.091489 -1.073647 17 1 0 3.897846 -1.435881 -0.148906 18 1 0 1.928856 2.222753 0.399348 19 1 0 1.381521 -2.016480 0.954647 20 1 0 -0.365162 -0.608627 1.914598 21 1 0 -0.068760 1.994797 1.141438 22 1 0 4.420752 0.649910 0.287688 23 1 0 3.360273 1.048309 -1.130449 24 1 0 1.500549 1.407804 2.652082 25 1 0 3.301719 1.306878 2.774277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475231 0.000000 3 C 2.498878 2.470468 0.000000 4 C 1.443810 1.428394 2.671299 0.000000 5 C 3.049205 3.428250 3.231434 2.638561 0.000000 6 C 3.508488 3.668421 2.669003 3.278437 1.356147 7 C 2.841557 1.580729 1.411046 2.499992 3.860350 8 C 1.588541 2.983268 1.439872 2.512102 3.194002 9 C 3.947653 3.449121 4.034417 2.993419 1.493985 10 O 4.740974 3.719705 4.046277 3.761069 2.362467 11 C 4.518001 3.813833 3.245585 3.889392 2.306449 12 O 5.455699 4.503554 3.719342 4.856388 3.509178 13 O 4.526363 3.903476 5.021949 3.412794 2.510067 14 H 1.126692 2.788777 3.034146 2.108161 4.161601 15 H 1.117617 3.437696 3.363333 2.146028 3.033396 16 H 3.397028 1.122216 3.111065 2.111173 3.431193 17 H 2.972054 1.126823 3.280548 2.114049 4.479877 18 H 3.430580 3.288316 1.095186 3.522028 3.313953 19 H 2.202520 2.203904 3.605173 1.094566 2.460257 20 H 2.805135 3.877177 3.699102 2.740282 1.088794 21 H 3.770333 4.329939 2.692589 3.920822 2.215113 22 H 3.095777 2.169287 2.091088 3.043904 4.812673 23 H 3.910500 2.209446 2.118525 3.364308 4.351639 24 H 2.236157 3.858878 2.130330 3.174782 2.961300 25 H 2.158506 3.639546 2.131447 3.298957 4.305587 6 7 8 9 10 6 C 0.000000 7 C 3.544499 0.000000 8 C 3.005052 2.458102 0.000000 9 C 2.298714 4.216896 4.326635 0.000000 10 O 2.355088 4.140852 4.754363 1.410816 0.000000 11 C 1.487631 3.692554 4.068458 2.270990 1.414688 12 O 2.498991 4.077527 4.783472 3.404857 2.247565 13 O 3.505024 4.990375 5.224592 1.220229 2.235520 14 H 4.565337 3.085648 2.152656 4.953600 5.699942 15 H 3.723273 3.906065 2.225026 4.080308 5.092524 16 H 3.676493 2.231784 3.844910 2.989101 3.029360 17 H 4.784366 2.158506 3.660662 4.437962 4.740216 18 H 2.331877 2.176317 2.209307 4.109815 3.839566 19 H 3.472780 3.478739 3.395212 2.504625 3.566491 20 H 2.208191 4.408228 3.212756 2.280979 3.392479 21 H 1.090210 3.877315 2.868909 3.365819 3.375677 22 H 4.555407 1.126935 2.766673 5.240698 5.251027 23 H 3.844520 1.119656 3.427215 4.456564 4.025560 24 H 2.680058 3.390576 1.119721 4.329026 4.802151 25 H 4.086110 2.931790 1.125136 5.432576 5.842144 11 12 13 14 15 11 C 0.000000 12 O 1.219043 0.000000 13 O 3.401790 4.445307 0.000000 14 H 5.489974 6.341422 5.429072 0.000000 15 H 4.926785 5.972655 4.572956 1.825148 0.000000 16 H 3.421487 4.049137 3.326394 3.854878 4.225549 17 H 4.913452 5.532997 4.700036 2.861241 3.949587 18 H 2.734038 2.966933 5.229213 4.080485 4.137521 19 H 4.026508 5.111561 2.602272 2.913920 2.430913 20 H 3.372809 4.558411 2.957254 3.901597 2.402325 21 H 2.258330 2.919868 4.556619 4.764345 3.923579 22 H 4.807722 5.145191 5.933130 2.923876 4.204299 23 H 3.562610 3.640057 5.236232 4.196214 4.941116 24 H 3.991943 4.746714 5.307258 2.985393 2.367475 25 H 5.113505 5.718676 6.285981 2.158031 2.749278 16 17 18 19 20 16 H 0.000000 17 H 1.812148 0.000000 18 H 3.654529 4.190836 0.000000 19 H 2.441809 2.808348 4.310340 0.000000 20 H 4.085016 4.807872 3.946545 2.440175 0.000000 21 H 4.518637 5.400786 2.143158 4.269490 2.731931 22 H 3.009784 2.194212 2.948873 4.097731 5.209196 23 H 2.355196 2.724630 2.401781 4.201906 5.088872 24 H 4.571360 4.656083 2.433598 3.823765 2.844425 25 H 4.627317 4.052541 2.892035 4.247696 4.225426 21 22 23 24 25 21 H 0.000000 22 H 4.763751 0.000000 23 H 4.220850 1.815062 0.000000 24 H 2.255955 3.833060 4.230289 0.000000 25 H 3.807823 2.804812 3.913715 1.808129 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247897 -1.002783 0.676250 2 6 0 1.293664 -0.523800 -1.556861 3 6 0 1.545930 1.317719 0.070525 4 6 0 1.291199 -1.306043 -0.361705 5 6 0 -0.737283 -0.669922 1.201183 6 6 0 -0.779736 0.685464 1.217307 7 6 0 1.709438 0.977582 -1.289115 8 6 0 2.218139 0.534703 1.074642 9 6 0 -1.658173 -1.133363 0.119900 10 8 0 -2.235043 -0.005293 -0.500649 11 6 0 -1.694010 1.137299 0.134258 12 8 0 -2.042837 2.224396 -0.293065 13 8 0 -1.996493 -2.220595 -0.318765 14 1 0 3.292709 -1.154082 0.282662 15 1 0 2.114447 -1.626354 1.594082 16 1 0 0.295919 -0.563383 -2.069020 17 1 0 2.062421 -0.902876 -2.288328 18 1 0 0.850068 2.113709 0.356198 19 1 0 0.603502 -2.148456 -0.237254 20 1 0 -0.251416 -1.346065 1.902779 21 1 0 -0.378057 1.382465 1.953108 22 1 0 2.795433 1.041384 -1.583268 23 1 0 1.128181 1.638124 -1.981541 24 1 0 1.755389 0.661366 2.086370 25 1 0 3.303996 0.814963 1.165743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1508436 0.7194021 0.5929094 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.7953960097 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999374 -0.031281 -0.001138 0.016464 Ang= -4.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.366176033401E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 0.004235172 0.002168223 -0.000569880 2 6 0.005904951 0.000836722 -0.012124823 3 6 -0.018352984 0.018613784 0.014160796 4 6 -0.008598140 -0.004419488 0.017890278 5 6 -0.002537223 -0.005495808 -0.002526873 6 6 -0.002387076 0.006687331 0.000930061 7 6 0.018413560 -0.013074151 -0.018936451 8 6 0.000263776 -0.003934188 0.006545845 9 6 0.000619939 -0.003942365 -0.001558108 10 8 0.001922966 0.003992954 0.003865034 11 6 0.000040650 -0.001068351 -0.004600122 12 8 -0.000762928 -0.001520445 0.000043063 13 8 -0.000163568 0.001538520 0.001380228 14 1 -0.000686162 -0.000096505 0.001382134 15 1 0.000135430 0.000167078 -0.000586986 16 1 0.000411468 -0.000481567 -0.000730128 17 1 0.000576063 0.002207272 0.000020905 18 1 -0.000149010 0.001993686 -0.000424009 19 1 -0.003103842 0.001060181 -0.002567278 20 1 0.001624572 -0.002220926 -0.000367596 21 1 0.001982542 -0.000071431 0.000373218 22 1 0.000547275 -0.001850207 -0.000418815 23 1 -0.000098858 -0.000441309 -0.000842894 24 1 0.000000799 -0.000097152 0.000235853 25 1 0.000160627 -0.000551859 -0.000573452 ------------------------------------------------------------------- Cartesian Forces: Max 0.018936451 RMS 0.005949098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028687341 RMS 0.002775340 Search for a saddle point. Step number 25 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03408 -0.00486 -0.00250 0.00343 0.00973 Eigenvalues --- 0.01116 0.01191 0.01235 0.01723 0.01763 Eigenvalues --- 0.02500 0.02597 0.02884 0.02951 0.03190 Eigenvalues --- 0.03441 0.03496 0.03678 0.03761 0.03917 Eigenvalues --- 0.04057 0.04095 0.04136 0.04319 0.04459 Eigenvalues --- 0.04534 0.05497 0.06159 0.06711 0.07017 Eigenvalues --- 0.07182 0.07835 0.08245 0.08453 0.08581 Eigenvalues --- 0.09191 0.09484 0.11267 0.11682 0.14031 Eigenvalues --- 0.14746 0.15460 0.19464 0.24137 0.28447 Eigenvalues --- 0.30935 0.32715 0.34425 0.35784 0.36248 Eigenvalues --- 0.36611 0.37605 0.37931 0.38046 0.38285 Eigenvalues --- 0.38603 0.39115 0.39674 0.41047 0.41794 Eigenvalues --- 0.42780 0.43243 0.44527 0.46718 0.49286 Eigenvalues --- 0.70249 0.95296 1.28917 1.31840 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D80 1 0.62836 0.47992 0.13648 0.13035 -0.12033 A20 D86 D78 A13 D92 1 -0.11803 0.11686 0.11464 0.10914 -0.10749 RFO step: Lambda0=1.653148644D-05 Lambda=-7.88122363D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.08294959 RMS(Int)= 0.00320770 Iteration 2 RMS(Cart)= 0.00390742 RMS(Int)= 0.00101901 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00101899 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72841 0.00269 0.00000 -0.01685 -0.01788 2.71053 R2 3.00191 0.00103 0.00000 -0.00813 -0.00753 2.99438 R3 2.12914 -0.00022 0.00000 0.00104 0.00104 2.13018 R4 2.11199 -0.00056 0.00000 0.00135 0.00135 2.11334 R5 2.69927 0.01660 0.00000 0.07601 0.07646 2.77573 R6 2.98714 -0.00099 0.00000 0.00486 0.00567 2.99281 R7 2.12068 0.00052 0.00000 -0.00158 -0.00158 2.11910 R8 2.12939 -0.00062 0.00000 -0.00480 -0.00480 2.12458 R9 5.04368 0.00045 0.00000 -0.06851 -0.06953 4.97415 R10 2.66649 0.02869 0.00000 0.15582 0.15504 2.82153 R11 2.72096 0.00678 0.00000 0.01378 0.01488 2.73584 R12 2.06960 0.00174 0.00000 -0.00101 -0.00101 2.06859 R13 4.98616 -0.00088 0.00000 0.07498 0.07568 5.06184 R14 2.06843 0.00157 0.00000 0.00128 0.00128 2.06971 R15 2.56275 0.00611 0.00000 0.00380 0.00310 2.56585 R16 2.82322 -0.00132 0.00000 -0.00282 -0.00262 2.82060 R17 2.05752 0.00036 0.00000 -0.00221 -0.00221 2.05531 R18 2.81122 0.00194 0.00000 0.01081 0.01068 2.82190 R19 2.06020 0.00022 0.00000 0.00030 0.00030 2.06050 R20 2.12960 0.00038 0.00000 -0.00628 -0.00628 2.12332 R21 2.11584 0.00063 0.00000 -0.00809 -0.00809 2.10775 R22 2.11597 0.00007 0.00000 0.00323 0.00323 2.11920 R23 2.12620 -0.00034 0.00000 -0.00135 -0.00135 2.12485 R24 2.66606 0.00062 0.00000 -0.00368 -0.00363 2.66242 R25 2.30590 -0.00173 0.00000 -0.00080 -0.00080 2.30510 R26 2.67337 -0.00228 0.00000 -0.01087 -0.01105 2.66232 R27 2.30366 -0.00121 0.00000 -0.00206 -0.00206 2.30160 A1 1.95107 0.00157 0.00000 -0.00653 -0.00966 1.94140 A2 1.91254 0.00000 0.00000 0.01207 0.01263 1.92517 A3 1.97586 -0.00036 0.00000 -0.00124 -0.00034 1.97552 A4 1.80796 0.00055 0.00000 0.01678 0.01811 1.82607 A5 1.90903 -0.00156 0.00000 -0.01239 -0.01180 1.89723 A6 1.89936 -0.00016 0.00000 -0.00716 -0.00755 1.89182 A7 1.95938 0.00135 0.00000 -0.00529 -0.00646 1.95292 A8 1.94015 -0.00057 0.00000 -0.01731 -0.01796 1.92218 A9 1.93916 0.00103 0.00000 0.00946 0.01072 1.94988 A10 1.92267 0.00018 0.00000 0.02017 0.02137 1.94404 A11 1.82351 -0.00235 0.00000 -0.01985 -0.02027 1.80324 A12 1.87385 0.00024 0.00000 0.01413 0.01411 1.88796 A13 2.04641 -0.00114 0.00000 -0.02455 -0.02585 2.02056 A14 1.54914 0.00088 0.00000 0.03853 0.03915 1.58828 A15 1.05463 0.00096 0.00000 0.05009 0.04973 1.10435 A16 2.07919 -0.00171 0.00000 -0.00595 -0.00680 2.07239 A17 2.09459 -0.00013 0.00000 -0.05084 -0.05084 2.04375 A18 2.10595 0.00182 0.00000 0.06142 0.06071 2.16666 A19 2.07755 0.00014 0.00000 0.02412 0.02343 2.10099 A20 1.60375 0.00080 0.00000 0.01948 0.01973 1.62348 A21 2.09005 0.00160 0.00000 0.06568 0.06571 2.15575 A22 1.94433 0.00012 0.00000 -0.06914 -0.06961 1.87472 A23 2.11495 -0.00173 0.00000 -0.08791 -0.08866 2.02630 A24 1.19737 -0.00099 0.00000 0.00870 0.00645 1.20382 A25 1.84633 0.00120 0.00000 0.00174 -0.00040 1.84593 A26 1.54118 -0.00027 0.00000 -0.03953 -0.03824 1.50294 A27 1.45947 -0.00138 0.00000 -0.02941 -0.02883 1.43064 A28 1.87480 0.00063 0.00000 0.00972 0.00920 1.88400 A29 2.24844 -0.00008 0.00000 0.02905 0.02862 2.27706 A30 2.15173 -0.00048 0.00000 -0.03025 -0.03153 2.12019 A31 1.77662 0.00006 0.00000 -0.01437 -0.01736 1.75926 A32 1.72214 0.00030 0.00000 0.03843 0.03910 1.76124 A33 1.38726 -0.00054 0.00000 -0.02137 -0.01975 1.36751 A34 1.89035 -0.00111 0.00000 -0.00850 -0.00800 1.88235 A35 2.25940 -0.00017 0.00000 0.00545 0.00507 2.26446 A36 2.12189 0.00135 0.00000 0.00372 0.00371 2.12560 A37 1.94087 -0.00336 0.00000 -0.03906 -0.04161 1.89926 A38 1.83696 -0.00039 0.00000 -0.00522 -0.00450 1.83246 A39 1.89551 0.00093 0.00000 0.02468 0.02472 1.92023 A40 1.92787 0.00166 0.00000 -0.00732 -0.00843 1.91944 A41 1.97527 0.00156 0.00000 0.00386 0.00592 1.98118 A42 1.88121 -0.00047 0.00000 0.02461 0.02420 1.90541 A43 1.93926 0.00127 0.00000 0.01079 0.01052 1.94978 A44 1.92179 -0.00077 0.00000 -0.01157 -0.01148 1.91031 A45 1.81657 -0.00031 0.00000 0.00977 0.00974 1.82631 A46 1.95590 -0.00061 0.00000 -0.01499 -0.01505 1.94085 A47 1.95149 0.00005 0.00000 0.00379 0.00382 1.95531 A48 1.87288 0.00035 0.00000 0.00359 0.00361 1.87649 A49 1.89901 -0.00196 0.00000 -0.01118 -0.01096 1.88805 A50 2.35673 -0.00020 0.00000 0.01185 0.01171 2.36843 A51 2.02745 0.00216 0.00000 -0.00064 -0.00078 2.02667 A52 1.86713 0.00402 0.00000 0.01389 0.01371 1.88084 A53 1.89280 -0.00158 0.00000 -0.00451 -0.00474 1.88806 A54 2.34889 0.00206 0.00000 0.02774 0.02785 2.37674 A55 2.04147 -0.00048 0.00000 -0.02326 -0.02316 2.01832 D1 0.90683 0.00171 0.00000 0.03083 0.03019 0.93702 D2 -1.11499 0.00102 0.00000 0.09298 0.09327 -1.02172 D3 -2.27254 0.00203 0.00000 0.08500 0.08721 -2.18533 D4 -1.08723 0.00014 0.00000 0.00688 0.00606 -1.08117 D5 -3.10905 -0.00055 0.00000 0.06903 0.06914 -3.03990 D6 2.01659 0.00047 0.00000 0.06106 0.06308 2.07966 D7 3.07225 0.00058 0.00000 0.00818 0.00684 3.07909 D8 1.05044 -0.00011 0.00000 0.07034 0.06992 1.12036 D9 -0.10712 0.00091 0.00000 0.06236 0.06385 -0.04326 D10 -0.28967 0.00025 0.00000 -0.08048 -0.08029 -0.36997 D11 1.88787 -0.00019 0.00000 -0.10047 -0.10047 1.78739 D12 -2.39274 -0.00028 0.00000 -0.09641 -0.09644 -2.48918 D13 1.76806 0.00133 0.00000 -0.05966 -0.05956 1.70850 D14 -2.33758 0.00089 0.00000 -0.07964 -0.07974 -2.41732 D15 -0.33500 0.00080 0.00000 -0.07558 -0.07571 -0.41072 D16 -2.49213 0.00074 0.00000 -0.06479 -0.06435 -2.55648 D17 -0.31459 0.00031 0.00000 -0.08477 -0.08453 -0.39912 D18 1.68799 0.00021 0.00000 -0.08071 -0.08050 1.60749 D19 -0.57405 0.00055 0.00000 0.08084 0.08151 -0.49254 D20 1.25774 0.00173 0.00000 0.07200 0.07095 1.32868 D21 2.60587 0.00015 0.00000 0.02239 0.02532 2.63119 D22 -2.73663 -0.00026 0.00000 0.07137 0.07179 -2.66484 D23 -0.90484 0.00091 0.00000 0.06253 0.06122 -0.84362 D24 0.44329 -0.00067 0.00000 0.01291 0.01559 0.45889 D25 1.46085 -0.00087 0.00000 0.05875 0.05894 1.51979 D26 -2.99055 0.00031 0.00000 0.04990 0.04838 -2.94217 D27 -1.64241 -0.00127 0.00000 0.00029 0.00274 -1.63967 D28 -0.34670 0.00050 0.00000 -0.10331 -0.10148 -0.44819 D29 1.74120 0.00045 0.00000 -0.13609 -0.13506 1.60614 D30 -2.53130 0.00014 0.00000 -0.09903 -0.09759 -2.62889 D31 1.82558 0.00087 0.00000 -0.11459 -0.11370 1.71189 D32 -2.36971 0.00083 0.00000 -0.14737 -0.14727 -2.51697 D33 -0.35902 0.00052 0.00000 -0.11031 -0.10980 -0.46882 D34 -2.44988 -0.00001 0.00000 -0.09943 -0.09848 -2.54836 D35 -0.36198 -0.00005 0.00000 -0.13222 -0.13206 -0.49403 D36 1.64871 -0.00036 0.00000 -0.09516 -0.09459 1.55412 D37 1.15742 -0.00024 0.00000 0.12874 0.12739 1.28481 D38 -0.77785 0.00082 0.00000 0.13034 0.12941 -0.64844 D39 -2.88431 -0.00048 0.00000 0.13279 0.13220 -2.75211 D40 -0.97968 0.00157 0.00000 0.12009 0.12034 -0.85933 D41 -2.91495 0.00263 0.00000 0.12169 0.12236 -2.79259 D42 1.26177 0.00133 0.00000 0.12415 0.12515 1.38692 D43 3.09072 0.00040 0.00000 0.09476 0.09406 -3.09841 D44 1.15544 0.00146 0.00000 0.09636 0.09608 1.25152 D45 -0.95102 0.00016 0.00000 0.09881 0.09887 -0.85216 D46 -0.84999 0.00000 0.00000 0.00185 0.00251 -0.84747 D47 -2.88291 0.00150 0.00000 0.03666 0.03705 -2.84586 D48 1.28924 -0.00017 0.00000 0.00756 0.00777 1.29702 D49 0.98292 -0.00081 0.00000 0.03160 0.03137 1.01429 D50 -1.05001 0.00069 0.00000 0.06640 0.06592 -0.98409 D51 3.12215 -0.00098 0.00000 0.03730 0.03663 -3.12440 D52 -2.07000 -0.00062 0.00000 -0.03080 -0.02894 -2.09894 D53 2.18025 0.00088 0.00000 0.00401 0.00560 2.18586 D54 0.06923 -0.00079 0.00000 -0.02509 -0.02368 0.04555 D55 1.46618 -0.00138 0.00000 0.05093 0.04932 1.51550 D56 -0.69201 -0.00087 0.00000 0.06900 0.06750 -0.62451 D57 -2.79567 -0.00093 0.00000 0.07226 0.07073 -2.72493 D58 -0.64239 -0.00006 0.00000 0.05735 0.05713 -0.58526 D59 -2.80059 0.00044 0.00000 0.07542 0.07531 -2.72527 D60 1.37895 0.00038 0.00000 0.07867 0.07855 1.45749 D61 2.40994 -0.00035 0.00000 0.11427 0.11590 2.52584 D62 0.25175 0.00015 0.00000 0.13234 0.13408 0.38582 D63 -1.85191 0.00009 0.00000 0.13560 0.13731 -1.71460 D64 1.35419 -0.00176 0.00000 0.07763 0.07707 1.43126 D65 -3.05053 -0.00111 0.00000 0.07649 0.07588 -2.97465 D66 -0.89044 -0.00140 0.00000 0.05522 0.05483 -0.83561 D67 -0.78051 -0.00234 0.00000 0.06121 0.06188 -0.71862 D68 1.09795 -0.00169 0.00000 0.06007 0.06070 1.15865 D69 -3.02514 -0.00198 0.00000 0.03880 0.03965 -2.98550 D70 -2.81095 -0.00017 0.00000 0.13910 0.13889 -2.67206 D71 -0.93249 0.00049 0.00000 0.13796 0.13771 -0.79479 D72 1.22760 0.00019 0.00000 0.11668 0.11665 1.34425 D73 -0.20166 0.00026 0.00000 -0.09034 -0.08972 -0.29138 D74 1.60255 0.00029 0.00000 -0.05642 -0.05610 1.54645 D75 -1.70276 0.00094 0.00000 -0.05166 -0.05049 -1.75326 D76 -1.82894 -0.00003 0.00000 -0.05073 -0.05060 -1.87954 D77 -0.02472 0.00000 0.00000 -0.01681 -0.01699 -0.04171 D78 2.95315 0.00065 0.00000 -0.01205 -0.01138 2.94177 D79 1.44855 -0.00060 0.00000 -0.11791 -0.11910 1.32945 D80 -3.03042 -0.00057 0.00000 -0.08399 -0.08549 -3.11591 D81 -0.05255 0.00008 0.00000 -0.07923 -0.07988 -0.13243 D82 -1.84491 -0.00104 0.00000 0.02166 0.02357 -1.82134 D83 1.29312 -0.00082 0.00000 0.03373 0.03574 1.32886 D84 0.00549 0.00017 0.00000 0.01149 0.01136 0.01685 D85 -3.13968 0.00039 0.00000 0.02357 0.02354 -3.11614 D86 3.02048 0.00074 0.00000 0.07953 0.07784 3.09833 D87 -0.12468 0.00096 0.00000 0.09160 0.09002 -0.03466 D88 1.87850 -0.00030 0.00000 0.01394 0.01124 1.88974 D89 -1.25550 -0.00014 0.00000 0.01904 0.01702 -1.23848 D90 0.03617 -0.00021 0.00000 0.01680 0.01713 0.05330 D91 -3.09784 -0.00005 0.00000 0.02190 0.02292 -3.07492 D92 -2.95716 -0.00065 0.00000 0.01217 0.01179 -2.94537 D93 0.19202 -0.00049 0.00000 0.01727 0.01757 0.20959 D94 0.01704 -0.00023 0.00000 -0.00052 -0.00005 0.01699 D95 -3.12175 -0.00040 0.00000 -0.01006 -0.00955 -3.13130 D96 -0.03178 0.00022 0.00000 -0.00959 -0.01013 -0.04191 D97 3.10374 0.00010 0.00000 -0.01343 -0.01434 3.08941 Item Value Threshold Converged? Maximum Force 0.028687 0.000450 NO RMS Force 0.002775 0.000300 NO Maximum Displacement 0.326286 0.001800 NO RMS Displacement 0.082839 0.001200 NO Predicted change in Energy=-6.283412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461559 -0.639831 2.294938 2 6 0 2.878245 -0.822811 -0.182690 3 6 0 2.497894 1.420235 0.859993 4 6 0 2.156740 -1.238128 1.027466 5 6 0 -0.278874 -0.127673 0.929402 6 6 0 -0.089834 1.136238 0.470726 7 6 0 3.382059 0.675456 -0.084927 8 6 0 2.371712 0.940404 2.220068 9 6 0 -0.523495 -1.012285 -0.247658 10 8 0 -0.448551 -0.224020 -1.412993 11 6 0 -0.148512 1.095462 -1.020846 12 8 0 0.006118 1.892784 -1.928469 13 8 0 -0.767298 -2.195761 -0.414616 14 1 0 3.531567 -0.850913 2.579899 15 1 0 1.799001 -0.997925 3.121651 16 1 0 2.235674 -0.979870 -1.088189 17 1 0 3.828678 -1.407105 -0.321569 18 1 0 1.961747 2.287830 0.462389 19 1 0 1.382587 -2.000426 0.889104 20 1 0 -0.326878 -0.509637 1.946617 21 1 0 -0.051702 2.078250 1.018511 22 1 0 4.421476 0.605714 0.336091 23 1 0 3.428749 1.129801 -1.102496 24 1 0 1.409159 1.282101 2.683041 25 1 0 3.210142 1.304080 2.875127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.519077 0.000000 3 C 2.510829 2.502621 0.000000 4 C 1.434349 1.468855 2.685391 0.000000 5 C 3.104346 3.418679 3.179823 2.678608 0.000000 6 C 3.604410 3.615842 2.632207 3.315821 1.357789 7 C 2.870724 1.583727 1.493090 2.529946 3.882822 8 C 1.584558 3.023037 1.447745 2.492893 3.135636 9 C 3.938789 3.407632 4.033960 2.976677 1.492598 10 O 4.731848 3.597189 4.068363 3.711037 2.350508 11 C 4.562690 3.680154 3.262897 3.867223 2.305758 12 O 5.502772 4.321032 3.769320 4.813039 3.511537 13 O 4.493119 3.902405 5.036023 3.398038 2.514345 14 H 1.127243 2.838929 3.030622 2.109534 4.215053 15 H 1.118333 3.480532 3.383939 2.138056 3.143383 16 H 3.407667 1.121380 3.102366 2.132820 3.334646 17 H 3.050218 1.124281 3.340797 2.154953 4.480385 18 H 3.489878 3.306386 1.094652 3.576271 3.327632 19 H 2.234226 2.184608 3.598010 1.095242 2.503853 20 H 2.813123 3.860679 3.589498 2.746615 1.087625 21 H 3.915828 4.294604 2.637906 3.984427 2.219378 22 H 3.038048 2.165959 2.153621 3.001130 4.794075 23 H 3.950900 2.227508 2.191393 3.429553 4.410931 24 H 2.225307 3.847243 2.127893 3.106663 2.812857 25 H 2.162357 3.739528 2.140457 3.314564 4.243700 6 7 8 9 10 6 C 0.000000 7 C 3.546140 0.000000 8 C 3.026179 2.530613 0.000000 9 C 2.306575 4.257735 4.276084 0.000000 10 O 2.351037 4.152877 4.744355 1.408894 0.000000 11 C 1.493283 3.676586 4.108418 2.276187 1.408842 12 O 2.517480 4.034540 4.869644 3.397800 2.225601 13 O 3.513546 5.056654 5.160473 1.219807 2.232962 14 H 4.638095 3.074647 2.164153 4.946175 5.672523 15 H 3.892268 3.948217 2.213136 4.092241 5.119903 16 H 3.509432 2.249630 3.827600 2.884537 2.807467 17 H 4.738254 2.143018 3.754127 4.370670 4.570075 18 H 2.352704 2.217339 2.252346 4.191820 3.954237 19 H 3.490232 3.479507 3.376140 2.429362 3.436325 20 H 2.223365 4.391792 3.075677 2.259681 3.373924 21 H 1.090371 3.869899 2.934513 3.373007 3.371965 22 H 4.544392 1.123614 2.804089 5.235592 5.240698 23 H 3.854282 1.115372 3.491795 4.575971 4.118579 24 H 2.676302 3.452825 1.121431 4.193847 4.743098 25 H 4.086460 3.030948 1.124423 5.390490 5.840299 11 12 13 14 15 11 C 0.000000 12 O 1.217955 0.000000 13 O 3.403316 4.427880 0.000000 14 H 5.504246 6.346814 5.408879 0.000000 15 H 5.033424 6.088870 4.530550 1.821234 0.000000 16 H 3.161626 3.732175 3.309068 3.892407 4.232465 17 H 4.750776 5.299374 4.664079 2.969198 4.017807 18 H 2.841641 3.113961 5.321599 4.098767 4.230171 19 H 3.946732 4.999047 2.521874 2.966190 2.482473 20 H 3.378461 4.571522 2.934690 3.924935 2.477598 21 H 2.265882 2.953377 4.564329 4.884439 4.160667 22 H 4.792278 5.126419 5.944342 2.819285 4.148298 23 H 3.578358 3.602607 5.398088 4.182562 5.002670 24 H 4.022431 4.858753 5.140813 3.010814 2.354331 25 H 5.148076 5.804040 6.236291 2.198743 2.711332 16 17 18 19 20 16 H 0.000000 17 H 1.818763 0.000000 18 H 3.627284 4.213379 0.000000 19 H 2.383061 2.793048 4.348178 0.000000 20 H 3.999730 4.818585 3.907245 2.502610 0.000000 21 H 4.361464 5.385244 2.099327 4.325451 2.763017 22 H 3.052930 2.198947 2.982571 4.041366 5.136601 23 H 2.423705 2.684340 2.437620 4.236929 5.107796 24 H 4.474574 4.702507 2.499628 3.740842 2.601244 25 H 4.676953 4.236977 2.889214 4.266616 4.081937 21 22 23 24 25 21 H 0.000000 22 H 4.758506 0.000000 23 H 4.184706 1.824749 0.000000 24 H 2.353429 3.878108 4.293277 0.000000 25 H 3.832230 2.898577 3.987436 1.811331 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282376 -1.096636 0.507885 2 6 0 1.179334 -0.321872 -1.620210 3 6 0 1.569649 1.296852 0.248077 4 6 0 1.274670 -1.265679 -0.498749 5 6 0 -0.717543 -0.697036 1.199093 6 6 0 -0.774901 0.658179 1.259857 7 6 0 1.710495 1.117515 -1.227497 8 6 0 2.233739 0.360004 1.129704 9 6 0 -1.636186 -1.147955 0.112531 10 8 0 -2.215999 -0.006135 -0.474876 11 6 0 -1.687996 1.126780 0.175162 12 8 0 -2.053333 2.203280 -0.261979 13 8 0 -1.982183 -2.223193 -0.347988 14 1 0 3.309516 -1.176704 0.050449 15 1 0 2.206166 -1.843228 1.337017 16 1 0 0.125142 -0.279095 -2.000136 17 1 0 1.847697 -0.620676 -2.473448 18 1 0 0.940169 2.123713 0.592051 19 1 0 0.531494 -2.070007 -0.481422 20 1 0 -0.184102 -1.409683 1.823995 21 1 0 -0.386249 1.339119 2.017603 22 1 0 2.797570 1.113716 -1.511683 23 1 0 1.178888 1.896370 -1.823175 24 1 0 1.732727 0.321562 2.132260 25 1 0 3.311280 0.632390 1.300109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1462499 0.7205397 0.5959546 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.6132165245 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999413 -0.033651 -0.006479 0.000449 Ang= -3.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.112619893298E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0000 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 0.003313816 0.002808135 -0.000311969 2 6 -0.001226796 0.008630871 0.015385118 3 6 0.023168622 -0.015175765 -0.023324494 4 6 0.004176272 0.001737435 -0.020007919 5 6 0.001027604 -0.009051856 -0.001148979 6 6 0.000277787 0.005512911 -0.002389396 7 6 -0.026341980 0.003586353 0.029051626 8 6 -0.000094123 0.000550401 -0.007970185 9 6 -0.000376062 0.000970901 -0.001568641 10 8 0.000803972 -0.002498759 -0.001657837 11 6 -0.001267605 -0.001856277 0.000580680 12 8 0.000283012 0.003899183 0.000724317 13 8 -0.000035329 0.000280359 0.001734880 14 1 -0.000598224 0.000968988 0.000178595 15 1 -0.000153785 -0.000502071 -0.000348165 16 1 0.000891559 0.000719800 0.000129396 17 1 -0.001507735 -0.001219195 0.000620655 18 1 0.000137806 -0.000876437 0.003611180 19 1 -0.001754621 0.000111654 0.004870358 20 1 -0.000319642 0.000706186 0.001500577 21 1 0.001387279 -0.000733803 0.000287787 22 1 -0.001057359 0.001574007 -0.000566678 23 1 -0.002071072 0.000095230 0.001596345 24 1 0.000579238 0.001163141 0.000348389 25 1 0.000757368 -0.001401394 -0.001325640 ------------------------------------------------------------------- Cartesian Forces: Max 0.029051626 RMS 0.007216854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037662929 RMS 0.003597171 Search for a saddle point. Step number 26 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.03398 -0.00894 -0.00319 0.00405 0.00975 Eigenvalues --- 0.01126 0.01190 0.01232 0.01706 0.01750 Eigenvalues --- 0.02476 0.02637 0.02889 0.03007 0.03177 Eigenvalues --- 0.03409 0.03531 0.03731 0.03822 0.03919 Eigenvalues --- 0.04062 0.04115 0.04136 0.04304 0.04464 Eigenvalues --- 0.04741 0.05488 0.06147 0.06709 0.06993 Eigenvalues --- 0.07185 0.07816 0.08226 0.08452 0.08571 Eigenvalues --- 0.09176 0.09521 0.11255 0.11618 0.14142 Eigenvalues --- 0.14611 0.15172 0.19471 0.24954 0.28404 Eigenvalues --- 0.30955 0.32821 0.34429 0.36012 0.36582 Eigenvalues --- 0.36632 0.37606 0.37935 0.38045 0.38290 Eigenvalues --- 0.38846 0.39109 0.39677 0.41035 0.41909 Eigenvalues --- 0.42893 0.43154 0.44825 0.46929 0.49325 Eigenvalues --- 0.70212 0.94879 1.28919 1.31845 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D63 1 0.61936 0.48679 0.13368 0.12672 -0.11891 A20 D78 D80 A13 D62 1 -0.11771 0.11738 -0.11486 0.11482 -0.10990 RFO step: Lambda0=1.655903244D-04 Lambda=-1.14326367D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.08468953 RMS(Int)= 0.00354443 Iteration 2 RMS(Cart)= 0.00422818 RMS(Int)= 0.00117770 Iteration 3 RMS(Cart)= 0.00000884 RMS(Int)= 0.00117768 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71053 -0.00106 0.00000 0.02206 0.02225 2.73278 R2 2.99438 -0.00358 0.00000 -0.00506 -0.00752 2.98686 R3 2.13018 -0.00070 0.00000 -0.00487 -0.00487 2.12531 R4 2.11334 -0.00001 0.00000 0.00017 0.00017 2.11351 R5 2.77573 -0.01857 0.00000 -0.06458 -0.06398 2.71175 R6 2.99281 -0.00860 0.00000 0.01161 0.01257 3.00538 R7 2.11910 -0.00072 0.00000 0.00288 0.00288 2.12198 R8 2.12458 -0.00072 0.00000 -0.00080 -0.00080 2.12379 R9 4.97415 0.00089 0.00000 0.11371 0.11489 5.08904 R10 2.82153 -0.03766 0.00000 -0.15385 -0.15181 2.66972 R11 2.73584 -0.00848 0.00000 -0.00810 -0.00944 2.72640 R12 2.06859 -0.00207 0.00000 -0.00051 -0.00051 2.06808 R13 5.06184 -0.00333 0.00000 -0.07775 -0.07878 4.98305 R14 2.06971 0.00055 0.00000 0.00189 0.00189 2.07160 R15 2.56585 0.00397 0.00000 0.00800 0.00800 2.57385 R16 2.82060 -0.00010 0.00000 0.00250 0.00257 2.82317 R17 2.05531 0.00117 0.00000 0.00270 0.00270 2.05801 R18 2.82190 -0.00101 0.00000 0.00007 0.00006 2.82195 R19 2.06050 -0.00044 0.00000 -0.00385 -0.00385 2.05665 R20 2.12332 -0.00129 0.00000 0.00252 0.00252 2.12584 R21 2.10775 -0.00150 0.00000 0.00443 0.00443 2.11218 R22 2.11920 0.00000 0.00000 -0.00001 -0.00001 2.11919 R23 2.12485 -0.00066 0.00000 -0.00103 -0.00103 2.12382 R24 2.66242 0.00150 0.00000 0.00148 0.00141 2.66384 R25 2.30510 -0.00050 0.00000 -0.00109 -0.00109 2.30401 R26 2.66232 0.00287 0.00000 0.00327 0.00316 2.66549 R27 2.30160 0.00205 0.00000 0.00143 0.00143 2.30303 A1 1.94140 -0.00163 0.00000 -0.00856 -0.01074 1.93066 A2 1.92517 0.00125 0.00000 0.01819 0.01887 1.94404 A3 1.97552 -0.00031 0.00000 -0.00948 -0.00905 1.96647 A4 1.82607 -0.00116 0.00000 -0.00243 -0.00259 1.82348 A5 1.89723 0.00200 0.00000 0.00327 0.00476 1.90199 A6 1.89182 -0.00018 0.00000 -0.00037 -0.00065 1.89116 A7 1.95292 -0.00014 0.00000 -0.01600 -0.01869 1.93424 A8 1.92218 0.00119 0.00000 0.01513 0.01706 1.93924 A9 1.94988 -0.00157 0.00000 0.01107 0.01054 1.96042 A10 1.94404 -0.00166 0.00000 -0.00915 -0.01036 1.93367 A11 1.80324 0.00234 0.00000 0.00957 0.01268 1.81592 A12 1.88796 -0.00019 0.00000 -0.01120 -0.01177 1.87619 A13 2.02056 -0.00123 0.00000 0.00087 -0.00104 2.01952 A14 1.58828 0.00230 0.00000 -0.02645 -0.02675 1.56154 A15 1.10435 -0.00083 0.00000 0.00612 0.00654 1.11090 A16 2.07239 -0.00170 0.00000 -0.03080 -0.03150 2.04090 A17 2.04375 0.00235 0.00000 0.07470 0.07527 2.11902 A18 2.16666 -0.00064 0.00000 -0.04447 -0.04459 2.12207 A19 2.10099 -0.00460 0.00000 -0.04817 -0.04854 2.05245 A20 1.62348 0.00327 0.00000 0.03471 0.03471 1.65819 A21 2.15575 0.00027 0.00000 -0.03527 -0.03417 2.12159 A22 1.87472 -0.00149 0.00000 -0.01837 -0.01920 1.85552 A23 2.02630 0.00432 0.00000 0.08274 0.08113 2.10742 A24 1.20382 -0.00128 0.00000 -0.05176 -0.04846 1.15536 A25 1.84593 -0.00229 0.00000 0.00755 0.00448 1.85040 A26 1.50294 0.00133 0.00000 -0.01269 -0.01143 1.49150 A27 1.43064 0.00088 0.00000 -0.01418 -0.01283 1.41781 A28 1.88400 -0.00056 0.00000 -0.00141 -0.00175 1.88225 A29 2.27706 -0.00041 0.00000 -0.01164 -0.01149 2.26557 A30 2.12019 0.00099 0.00000 0.01462 0.01452 2.13471 A31 1.75926 -0.00047 0.00000 -0.02700 -0.02848 1.73077 A32 1.76124 0.00037 0.00000 0.04604 0.04678 1.80802 A33 1.36751 0.00008 0.00000 -0.03880 -0.03833 1.32918 A34 1.88235 -0.00010 0.00000 -0.00122 -0.00116 1.88119 A35 2.26446 0.00028 0.00000 -0.00516 -0.00593 2.25854 A36 2.12560 -0.00017 0.00000 0.01086 0.01111 2.13670 A37 1.89926 0.00740 0.00000 0.01707 0.01325 1.91250 A38 1.83246 -0.00085 0.00000 -0.00178 -0.00156 1.83091 A39 1.92023 -0.00255 0.00000 -0.02783 -0.02597 1.89426 A40 1.91944 -0.00163 0.00000 0.01752 0.01949 1.93893 A41 1.98118 -0.00365 0.00000 -0.00503 -0.00506 1.97613 A42 1.90541 0.00149 0.00000 0.00027 -0.00041 1.90500 A43 1.94978 0.00003 0.00000 -0.01180 -0.01673 1.93304 A44 1.91031 0.00099 0.00000 0.01568 0.01722 1.92753 A45 1.82631 -0.00089 0.00000 -0.00841 -0.00688 1.81944 A46 1.94085 0.00016 0.00000 0.00698 0.00861 1.94946 A47 1.95531 -0.00057 0.00000 -0.00358 -0.00271 1.95260 A48 1.87649 0.00027 0.00000 0.00114 0.00043 1.87692 A49 1.88805 0.00100 0.00000 0.00107 0.00113 1.88919 A50 2.36843 -0.00243 0.00000 -0.02559 -0.02563 2.34280 A51 2.02667 0.00143 0.00000 0.02456 0.02452 2.05119 A52 1.88084 -0.00108 0.00000 -0.00042 -0.00056 1.88029 A53 1.88806 0.00076 0.00000 0.00155 0.00152 1.88959 A54 2.37674 -0.00424 0.00000 -0.03538 -0.03539 2.34136 A55 2.01832 0.00347 0.00000 0.03369 0.03365 2.05197 D1 0.93702 -0.00205 0.00000 0.05806 0.05640 0.99342 D2 -1.02172 -0.00105 0.00000 0.07160 0.07182 -0.94989 D3 -2.18533 -0.00170 0.00000 0.10250 0.09989 -2.08544 D4 -1.08117 -0.00042 0.00000 0.05508 0.05464 -1.02653 D5 -3.03990 0.00059 0.00000 0.06862 0.07006 -2.96985 D6 2.07966 -0.00007 0.00000 0.09952 0.09813 2.17779 D7 3.07909 -0.00088 0.00000 0.04888 0.04806 3.12715 D8 1.12036 0.00012 0.00000 0.06242 0.06349 1.18384 D9 -0.04326 -0.00054 0.00000 0.09332 0.09156 0.04829 D10 -0.36997 -0.00083 0.00000 -0.14422 -0.14409 -0.51406 D11 1.78739 0.00010 0.00000 -0.13225 -0.13248 1.65491 D12 -2.48918 0.00040 0.00000 -0.12814 -0.12774 -2.61693 D13 1.70850 -0.00086 0.00000 -0.12841 -0.12872 1.57978 D14 -2.41732 0.00006 0.00000 -0.11644 -0.11711 -2.53444 D15 -0.41072 0.00037 0.00000 -0.11233 -0.11237 -0.52309 D16 -2.55648 -0.00075 0.00000 -0.12857 -0.12863 -2.68510 D17 -0.39912 0.00018 0.00000 -0.11660 -0.11702 -0.51613 D18 1.60749 0.00049 0.00000 -0.11249 -0.11228 1.49521 D19 -0.49254 -0.00180 0.00000 0.07604 0.07371 -0.41883 D20 1.32868 -0.00090 0.00000 0.08410 0.08175 1.41043 D21 2.63119 -0.00215 0.00000 0.03364 0.02938 2.66056 D22 -2.66484 -0.00042 0.00000 0.08825 0.08813 -2.57671 D23 -0.84362 0.00047 0.00000 0.09631 0.09617 -0.74745 D24 0.45889 -0.00078 0.00000 0.04585 0.04380 0.50269 D25 1.51979 0.00004 0.00000 0.08490 0.08426 1.60405 D26 -2.94217 0.00094 0.00000 0.09296 0.09230 -2.84987 D27 -1.63967 -0.00032 0.00000 0.04250 0.03992 -1.59974 D28 -0.44819 -0.00121 0.00000 -0.14460 -0.14631 -0.59450 D29 1.60614 0.00001 0.00000 -0.11697 -0.11786 1.48828 D30 -2.62889 0.00003 0.00000 -0.13127 -0.13156 -2.76045 D31 1.71189 -0.00100 0.00000 -0.14348 -0.14532 1.56657 D32 -2.51697 0.00022 0.00000 -0.11585 -0.11686 -2.63383 D33 -0.46882 0.00025 0.00000 -0.13014 -0.13056 -0.59938 D34 -2.54836 -0.00068 0.00000 -0.15542 -0.15684 -2.70520 D35 -0.49403 0.00054 0.00000 -0.12780 -0.12838 -0.62241 D36 1.55412 0.00057 0.00000 -0.14209 -0.14208 1.41204 D37 1.28481 -0.00214 0.00000 0.01821 0.01617 1.30099 D38 -0.64844 -0.00200 0.00000 0.01426 0.01325 -0.63520 D39 -2.75211 -0.00179 0.00000 0.01286 0.01262 -2.73949 D40 -0.85933 -0.00111 0.00000 0.06911 0.06788 -0.79146 D41 -2.79259 -0.00097 0.00000 0.06516 0.06495 -2.72764 D42 1.38692 -0.00076 0.00000 0.06376 0.06432 1.45124 D43 -3.09841 0.00078 0.00000 0.10733 0.10620 -2.99222 D44 1.25152 0.00092 0.00000 0.10338 0.10327 1.35478 D45 -0.85216 0.00113 0.00000 0.10198 0.10264 -0.74952 D46 -0.84747 0.00025 0.00000 0.13007 0.12979 -0.71768 D47 -2.84586 -0.00196 0.00000 0.11326 0.11316 -2.73270 D48 1.29702 -0.00008 0.00000 0.10334 0.10261 1.39963 D49 1.01429 0.00127 0.00000 0.07516 0.07410 1.08839 D50 -0.98409 -0.00094 0.00000 0.05835 0.05746 -0.92663 D51 -3.12440 0.00095 0.00000 0.04843 0.04692 -3.07748 D52 -2.09894 0.00089 0.00000 0.09721 0.09758 -2.00136 D53 2.18586 -0.00132 0.00000 0.08040 0.08095 2.26681 D54 0.04555 0.00057 0.00000 0.07048 0.07040 0.11595 D55 1.51550 0.00025 0.00000 0.05109 0.05053 1.56603 D56 -0.62451 -0.00116 0.00000 0.03423 0.03414 -0.59038 D57 -2.72493 -0.00122 0.00000 0.03038 0.02944 -2.69549 D58 -0.58526 0.00081 0.00000 0.07765 0.07764 -0.50762 D59 -2.72527 -0.00060 0.00000 0.06079 0.06125 -2.66402 D60 1.45749 -0.00067 0.00000 0.05694 0.05655 1.51405 D61 2.52584 0.00127 0.00000 0.05601 0.05620 2.58204 D62 0.38582 -0.00015 0.00000 0.03916 0.03981 0.42563 D63 -1.71460 -0.00021 0.00000 0.03531 0.03511 -1.67948 D64 1.43126 -0.00116 0.00000 0.05100 0.05134 1.48260 D65 -2.97465 -0.00141 0.00000 0.04619 0.04643 -2.92822 D66 -0.83561 -0.00083 0.00000 0.06626 0.06628 -0.76933 D67 -0.71862 0.00288 0.00000 0.09384 0.09505 -0.62357 D68 1.15865 0.00263 0.00000 0.08902 0.09014 1.24879 D69 -2.98550 0.00321 0.00000 0.10910 0.10999 -2.87550 D70 -2.67206 -0.00201 0.00000 0.00810 0.00744 -2.66462 D71 -0.79479 -0.00227 0.00000 0.00329 0.00253 -0.79225 D72 1.34425 -0.00168 0.00000 0.02336 0.02239 1.36664 D73 -0.29138 0.00077 0.00000 -0.07203 -0.07165 -0.36303 D74 1.54645 0.00095 0.00000 -0.03268 -0.03216 1.51430 D75 -1.75326 0.00103 0.00000 0.00112 0.00154 -1.75171 D76 -1.87954 0.00023 0.00000 -0.06028 -0.06014 -1.93968 D77 -0.04171 0.00042 0.00000 -0.02092 -0.02065 -0.06236 D78 2.94177 0.00049 0.00000 0.01288 0.01305 2.95482 D79 1.32945 -0.00016 0.00000 -0.08847 -0.08877 1.24067 D80 -3.11591 0.00002 0.00000 -0.04911 -0.04928 3.11800 D81 -0.13243 0.00010 0.00000 -0.01531 -0.01558 -0.14801 D82 -1.82134 0.00173 0.00000 0.02322 0.02550 -1.79583 D83 1.32886 0.00139 0.00000 0.01575 0.01763 1.34649 D84 0.01685 -0.00027 0.00000 0.02711 0.02659 0.04343 D85 -3.11614 -0.00061 0.00000 0.01964 0.01871 -3.09743 D86 3.09833 0.00002 0.00000 0.05111 0.05147 -3.13339 D87 -0.03466 -0.00032 0.00000 0.04364 0.04359 0.00893 D88 1.88974 -0.00085 0.00000 -0.00387 -0.00511 1.88463 D89 -1.23848 -0.00056 0.00000 0.00943 0.00831 -1.23017 D90 0.05330 -0.00044 0.00000 0.00811 0.00821 0.06151 D91 -3.07492 -0.00015 0.00000 0.02141 0.02162 -3.05330 D92 -2.94537 -0.00056 0.00000 -0.02081 -0.02088 -2.96625 D93 0.20959 -0.00027 0.00000 -0.00751 -0.00746 0.20213 D94 0.01699 -0.00006 0.00000 -0.02163 -0.02108 -0.00409 D95 -3.13130 0.00018 0.00000 -0.01607 -0.01497 3.13691 D96 -0.04191 0.00027 0.00000 0.00904 0.00861 -0.03330 D97 3.08941 -0.00001 0.00000 -0.00173 -0.00280 3.08661 Item Value Threshold Converged? Maximum Force 0.037663 0.000450 NO RMS Force 0.003597 0.000300 NO Maximum Displacement 0.384143 0.001800 NO RMS Displacement 0.085028 0.001200 NO Predicted change in Energy=-8.700383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511619 -0.649512 2.243991 2 6 0 2.812468 -0.762065 -0.199354 3 6 0 2.549537 1.429913 0.876318 4 6 0 2.128593 -1.225466 0.974014 5 6 0 -0.260870 -0.111184 0.927261 6 6 0 -0.084955 1.133584 0.403127 7 6 0 3.410451 0.693260 0.032493 8 6 0 2.352912 0.922762 2.212605 9 6 0 -0.544783 -1.047416 -0.201795 10 8 0 -0.472083 -0.320061 -1.407099 11 6 0 -0.163617 1.017757 -1.083607 12 8 0 0.000629 1.797539 -2.005680 13 8 0 -0.809193 -2.235338 -0.275641 14 1 0 3.602813 -0.817749 2.458156 15 1 0 1.917784 -1.057981 3.099198 16 1 0 2.134848 -0.776590 -1.094639 17 1 0 3.711284 -1.390187 -0.445635 18 1 0 2.018135 2.315981 0.515534 19 1 0 1.305968 -1.945794 0.895489 20 1 0 -0.250522 -0.438158 1.966020 21 1 0 -0.017980 2.093873 0.910897 22 1 0 4.408235 0.521343 0.522772 23 1 0 3.569494 1.174827 -0.963546 24 1 0 1.355719 1.224083 2.627834 25 1 0 3.141477 1.294549 2.921855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.464368 0.000000 3 C 2.489172 2.455803 0.000000 4 C 1.446124 1.434998 2.690311 0.000000 5 C 3.116131 3.337412 3.205614 2.636919 0.000000 6 C 3.648344 3.514474 2.693003 3.284938 1.362025 7 C 2.738916 1.590379 1.412753 2.492214 3.863462 8 C 1.580576 2.977815 1.442750 2.489841 3.090794 9 C 3.934691 3.369357 4.107834 2.925947 1.493956 10 O 4.726677 3.527364 4.172120 3.640463 2.353184 11 C 4.583621 3.578652 3.372296 3.810522 2.308150 12 O 5.509340 4.209611 3.864969 4.748195 3.509095 13 O 4.459953 3.910599 5.103150 3.348442 2.501932 14 H 1.124666 2.773104 2.943397 2.131252 4.215557 15 H 1.118421 3.430520 3.395573 2.142171 3.218736 16 H 3.362224 1.122905 2.987523 2.116802 3.204732 17 H 3.036755 1.123860 3.324181 2.132474 4.393028 18 H 3.467743 3.258282 1.094382 3.572709 3.354775 19 H 2.225398 2.206681 3.597530 1.096244 2.412837 20 H 2.784127 3.765059 3.538003 2.695202 1.089054 21 H 3.962597 4.171388 2.652203 3.953450 2.218454 22 H 2.816141 2.171422 2.098870 2.907186 4.729085 23 H 3.838698 2.215542 2.119075 3.404664 4.461016 24 H 2.234681 3.749652 2.129641 3.054953 2.699675 25 H 2.153043 3.752313 2.133762 3.342229 4.186939 6 7 8 9 10 6 C 0.000000 7 C 3.542473 0.000000 8 C 3.043329 2.433916 0.000000 9 C 2.309575 4.327669 4.255298 0.000000 10 O 2.353693 4.263017 4.756833 1.409642 0.000000 11 C 1.493313 3.758316 4.148127 2.277679 1.410516 12 O 2.500102 4.123162 4.908400 3.412513 2.250774 13 O 3.512106 5.145583 5.115063 1.219232 2.249918 14 H 4.650858 2.864261 2.156833 4.932610 5.638499 15 H 4.010326 3.834003 2.213306 4.118361 5.153901 16 H 3.289315 2.249010 3.724676 2.837418 2.664984 17 H 4.636944 2.158670 3.776393 4.276804 4.423815 18 H 2.415302 2.192053 2.221078 4.289003 4.104439 19 H 3.414624 3.483994 3.325582 2.331607 3.332624 20 H 2.222706 4.292011 2.948012 2.270948 3.382450 21 H 1.088333 3.806238 2.947384 3.373914 3.377334 22 H 4.536288 1.124946 2.690916 5.245798 5.315061 23 H 3.901857 1.117719 3.410505 4.737710 4.331948 24 H 2.651990 3.352534 1.121428 4.096146 4.691047 25 H 4.096311 2.963496 1.123876 5.369404 5.865545 11 12 13 14 15 11 C 0.000000 12 O 1.218710 0.000000 13 O 3.413533 4.462392 0.000000 14 H 5.486270 6.304069 5.380428 0.000000 15 H 5.112413 6.155424 4.495788 1.818782 0.000000 16 H 2.915946 3.465693 3.386160 3.844342 4.208867 17 H 4.606523 5.134617 4.601944 2.961664 3.986582 18 H 3.000446 3.270417 5.416110 4.013135 4.250766 19 H 3.854755 4.912558 2.435013 2.998318 2.453337 20 H 3.380454 4.564627 2.926947 3.903137 2.523850 21 H 2.270965 2.931651 4.558065 4.897111 4.297676 22 H 4.871213 5.239154 5.954689 2.487486 3.915940 23 H 3.738342 3.769696 5.592436 3.959737 4.921327 24 H 4.015687 4.861540 5.008453 3.040937 2.397063 25 H 5.200383 5.865025 6.188043 2.211255 2.657682 16 17 18 19 20 16 H 0.000000 17 H 1.811866 0.000000 18 H 3.488592 4.186440 0.000000 19 H 2.452486 2.809423 4.337542 0.000000 20 H 3.895145 4.734801 3.851752 2.416953 0.000000 21 H 4.110523 5.280744 2.086003 4.251115 2.752915 22 H 3.077164 2.253331 2.988872 3.981174 4.970676 23 H 2.425577 2.620617 2.428297 4.279934 5.077065 24 H 4.297270 4.672183 2.468369 3.612701 2.404382 25 H 4.629810 4.344246 2.845278 4.239702 3.927028 21 22 23 24 25 21 H 0.000000 22 H 4.713266 0.000000 23 H 4.150681 1.827476 0.000000 24 H 2.364626 3.773987 4.219150 0.000000 25 H 3.829496 2.821014 3.910738 1.811172 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.262583 -1.152217 0.390288 2 6 0 1.108695 -0.230577 -1.582587 3 6 0 1.670108 1.263085 0.284163 4 6 0 1.182622 -1.241950 -0.567265 5 6 0 -0.716488 -0.682976 1.174651 6 6 0 -0.777953 0.676065 1.240548 7 6 0 1.839049 1.100435 -1.108990 8 6 0 2.232384 0.241976 1.134285 9 6 0 -1.661997 -1.132893 0.109057 10 8 0 -2.234632 0.010427 -0.484236 11 6 0 -1.697839 1.143906 0.161235 12 8 0 -2.030294 2.240126 -0.254733 13 8 0 -2.009323 -2.221805 -0.315398 14 1 0 3.265147 -1.177635 -0.118723 15 1 0 2.233094 -1.971264 1.151312 16 1 0 0.043015 -0.020694 -1.867527 17 1 0 1.657134 -0.524375 -2.518514 18 1 0 1.095911 2.099103 0.695312 19 1 0 0.410694 -2.016540 -0.490537 20 1 0 -0.140797 -1.384866 1.776290 21 1 0 -0.362094 1.351107 1.986100 22 1 0 2.922155 0.944686 -1.370000 23 1 0 1.437902 1.956971 -1.704576 24 1 0 1.675214 0.156538 2.103751 25 1 0 3.309627 0.447860 1.379755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1675346 0.7215502 0.5910191 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.8207368703 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.012469 -0.001078 0.010522 Ang= -1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.156505879181E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0000 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 -0.002232799 -0.002171253 0.002534435 2 6 0.005644447 0.003661293 -0.007857826 3 6 -0.013742594 0.017385288 0.013655068 4 6 -0.003318104 -0.000290379 0.010431466 5 6 0.000691519 0.000805194 -0.003261588 6 6 -0.001507791 -0.003781881 0.000486310 7 6 0.013424609 -0.013737729 -0.021731486 8 6 -0.002332304 -0.002415987 0.007547830 9 6 0.000089279 0.003165786 0.001367030 10 8 0.000089954 -0.001081983 -0.002618269 11 6 0.000064267 0.001634569 0.003588379 12 8 -0.001669070 -0.002574077 -0.000540169 13 8 -0.000959636 0.000889447 -0.002602034 14 1 -0.000208758 -0.000799085 -0.000413391 15 1 -0.000118432 0.000321497 -0.000012088 16 1 0.000241255 -0.000466466 -0.000683177 17 1 0.001279948 0.001587772 0.000663372 18 1 -0.000622752 -0.000274388 -0.000259138 19 1 0.002399240 -0.000501946 0.001605265 20 1 -0.002100014 0.000191290 0.000326839 21 1 0.001399897 0.000558649 -0.000136254 22 1 0.001026783 -0.001159669 -0.001428935 23 1 0.000912697 -0.000963727 -0.001400019 24 1 0.000769789 0.000641098 0.000697377 25 1 0.000778569 -0.000623313 0.000041003 ------------------------------------------------------------------- Cartesian Forces: Max 0.021731486 RMS 0.005092779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027410045 RMS 0.002673543 Search for a saddle point. Step number 27 out of a maximum of 150 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 --- -0.03429 -0.00727 -0.00102 0.00443 0.00979 Eigenvalues --- 0.01122 0.01185 0.01231 0.01694 0.01747 Eigenvalues --- 0.02537 0.02633 0.02915 0.02982 0.03154 Eigenvalues --- 0.03379 0.03519 0.03719 0.03878 0.03919 Eigenvalues --- 0.04055 0.04096 0.04162 0.04279 0.04400 Eigenvalues --- 0.04788 0.05561 0.06085 0.06704 0.06984 Eigenvalues --- 0.07181 0.07790 0.08162 0.08434 0.08580 Eigenvalues --- 0.09162 0.09516 0.11260 0.11479 0.14149 Eigenvalues --- 0.14419 0.14935 0.19475 0.25200 0.28282 Eigenvalues --- 0.30939 0.32488 0.34349 0.35995 0.36539 Eigenvalues --- 0.37094 0.37607 0.37934 0.38043 0.38289 Eigenvalues --- 0.38888 0.39187 0.39721 0.40995 0.41956 Eigenvalues --- 0.42908 0.42992 0.45255 0.47328 0.49287 Eigenvalues --- 0.70169 0.93859 1.28916 1.31852 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D78 1 0.61889 0.49112 0.13017 0.12279 0.11618 D63 D80 A20 D92 A13 1 -0.11487 -0.11382 -0.11334 -0.10989 0.10941 RFO step: Lambda0=1.110054802D-05 Lambda=-8.01143530D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.07229634 RMS(Int)= 0.00216288 Iteration 2 RMS(Cart)= 0.00282318 RMS(Int)= 0.00078920 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00078919 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73278 0.00121 0.00000 -0.02843 -0.02792 2.70486 R2 2.98686 0.00204 0.00000 -0.00117 -0.00102 2.98583 R3 2.12531 -0.00016 0.00000 0.00048 0.00048 2.12579 R4 2.11351 -0.00006 0.00000 0.00314 0.00314 2.11665 R5 2.71175 0.01332 0.00000 0.05096 0.05193 2.76369 R6 3.00538 -0.00479 0.00000 -0.01780 -0.01635 2.98903 R7 2.12198 0.00041 0.00000 0.00153 0.00153 2.12352 R8 2.12379 -0.00001 0.00000 -0.00047 -0.00047 2.12332 R9 5.08904 0.00033 0.00000 0.15842 0.15717 5.24621 R10 2.66972 0.02741 0.00000 0.08751 0.08734 2.75705 R11 2.72640 0.00915 0.00000 0.03969 0.03923 2.76563 R12 2.06808 0.00017 0.00000 -0.00412 -0.00412 2.06396 R13 4.98305 0.00408 0.00000 -0.13438 -0.13388 4.84917 R14 2.07160 -0.00159 0.00000 -0.00195 -0.00195 2.06965 R15 2.57385 -0.00207 0.00000 0.01764 0.01720 2.59105 R16 2.82317 0.00059 0.00000 0.00241 0.00299 2.82616 R17 2.05801 0.00023 0.00000 0.00263 0.00263 2.06064 R18 2.82195 -0.00078 0.00000 -0.00942 -0.00954 2.81241 R19 2.05665 0.00052 0.00000 0.00089 0.00089 2.05755 R20 2.12584 0.00047 0.00000 -0.00214 -0.00214 2.12370 R21 2.11218 0.00096 0.00000 -0.00587 -0.00587 2.10631 R22 2.11919 -0.00025 0.00000 -0.00228 -0.00228 2.11692 R23 2.12382 0.00037 0.00000 -0.00122 -0.00122 2.12259 R24 2.66384 -0.00110 0.00000 -0.00775 -0.00812 2.65572 R25 2.30401 -0.00050 0.00000 -0.00073 -0.00073 2.30328 R26 2.66549 -0.00111 0.00000 -0.00265 -0.00346 2.66203 R27 2.30303 -0.00146 0.00000 -0.00061 -0.00061 2.30242 A1 1.93066 0.00055 0.00000 -0.00442 -0.00407 1.92659 A2 1.94404 -0.00166 0.00000 -0.01416 -0.01420 1.92984 A3 1.96647 0.00097 0.00000 0.00959 0.00946 1.97593 A4 1.82348 0.00092 0.00000 0.00406 0.00419 1.82767 A5 1.90199 -0.00095 0.00000 0.00361 0.00316 1.90515 A6 1.89116 0.00014 0.00000 0.00122 0.00129 1.89245 A7 1.93424 0.00219 0.00000 0.01900 0.01915 1.95338 A8 1.93924 -0.00156 0.00000 -0.02140 -0.02207 1.91717 A9 1.96042 0.00120 0.00000 0.00751 0.00792 1.96834 A10 1.93367 0.00048 0.00000 0.02074 0.02134 1.95502 A11 1.81592 -0.00292 0.00000 -0.02197 -0.02252 1.79339 A12 1.87619 0.00054 0.00000 -0.00361 -0.00346 1.87273 A13 2.01952 -0.00143 0.00000 0.01334 0.01199 2.03151 A14 1.56154 0.00010 0.00000 -0.03180 -0.03088 1.53066 A15 1.11090 0.00036 0.00000 -0.03836 -0.03779 1.07311 A16 2.04090 0.00020 0.00000 -0.01118 -0.01234 2.02855 A17 2.11902 -0.00041 0.00000 0.00789 0.00798 2.12700 A18 2.12207 0.00017 0.00000 -0.00025 -0.00186 2.12021 A19 2.05245 0.00233 0.00000 0.00854 0.00658 2.05902 A20 1.65819 -0.00018 0.00000 0.06090 0.06174 1.71993 A21 2.12159 -0.00094 0.00000 -0.00810 -0.01105 2.11053 A22 1.85552 -0.00018 0.00000 0.00417 0.00268 1.85820 A23 2.10742 -0.00133 0.00000 0.00581 0.00510 2.11252 A24 1.15536 0.00041 0.00000 0.02479 0.02548 1.18084 A25 1.85040 0.00086 0.00000 0.00866 0.00607 1.85647 A26 1.49150 0.00175 0.00000 0.09701 0.09856 1.59006 A27 1.41781 -0.00074 0.00000 -0.02400 -0.02369 1.39412 A28 1.88225 -0.00081 0.00000 -0.01369 -0.01508 1.86717 A29 2.26557 -0.00041 0.00000 -0.00937 -0.00941 2.25616 A30 2.13471 0.00117 0.00000 0.02046 0.01933 2.15405 A31 1.73077 0.00104 0.00000 0.01896 0.01596 1.74673 A32 1.80802 0.00066 0.00000 -0.00404 -0.00393 1.80409 A33 1.32918 -0.00105 0.00000 -0.03084 -0.02893 1.30025 A34 1.88119 -0.00008 0.00000 0.00215 0.00304 1.88423 A35 2.25854 0.00011 0.00000 0.00654 0.00638 2.26492 A36 2.13670 -0.00009 0.00000 -0.00634 -0.00722 2.12948 A37 1.91250 -0.00375 0.00000 -0.05352 -0.05343 1.85907 A38 1.83091 -0.00046 0.00000 0.00277 0.00174 1.83265 A39 1.89426 0.00110 0.00000 0.02656 0.02709 1.92135 A40 1.93893 0.00096 0.00000 -0.00681 -0.00783 1.93111 A41 1.97613 0.00304 0.00000 0.03175 0.03245 2.00858 A42 1.90500 -0.00116 0.00000 -0.00226 -0.00233 1.90267 A43 1.93304 0.00018 0.00000 0.00254 0.00255 1.93559 A44 1.92753 0.00003 0.00000 0.00406 0.00379 1.93132 A45 1.81944 -0.00027 0.00000 0.00194 0.00218 1.82162 A46 1.94946 -0.00059 0.00000 -0.01042 -0.01036 1.93910 A47 1.95260 0.00075 0.00000 0.00477 0.00471 1.95731 A48 1.87692 -0.00008 0.00000 -0.00201 -0.00201 1.87490 A49 1.88919 0.00122 0.00000 0.01024 0.01118 1.90036 A50 2.34280 0.00251 0.00000 0.00967 0.00913 2.35194 A51 2.05119 -0.00373 0.00000 -0.01992 -0.02044 2.03076 A52 1.88029 -0.00173 0.00000 -0.00393 -0.00439 1.87590 A53 1.88959 0.00140 0.00000 0.00477 0.00469 1.89428 A54 2.34136 0.00225 0.00000 0.01201 0.01197 2.35332 A55 2.05197 -0.00363 0.00000 -0.01635 -0.01640 2.03557 D1 0.99342 0.00088 0.00000 -0.01206 -0.01173 0.98169 D2 -0.94989 0.00050 0.00000 -0.05574 -0.05549 -1.00538 D3 -2.08544 -0.00005 0.00000 -0.12551 -0.12450 -2.20994 D4 -1.02653 0.00040 0.00000 -0.00576 -0.00591 -1.03245 D5 -2.96985 0.00003 0.00000 -0.04943 -0.04968 -3.01952 D6 2.17779 -0.00053 0.00000 -0.11920 -0.11868 2.05911 D7 3.12715 0.00074 0.00000 -0.00383 -0.00388 3.12327 D8 1.18384 0.00037 0.00000 -0.04751 -0.04765 1.13619 D9 0.04829 -0.00019 0.00000 -0.11728 -0.11665 -0.06836 D10 -0.51406 0.00186 0.00000 0.01236 0.01224 -0.50182 D11 1.65491 0.00126 0.00000 0.00368 0.00345 1.65836 D12 -2.61693 0.00103 0.00000 0.00423 0.00401 -2.61292 D13 1.57978 0.00072 0.00000 -0.00435 -0.00422 1.57555 D14 -2.53444 0.00011 0.00000 -0.01303 -0.01302 -2.54746 D15 -0.52309 -0.00011 0.00000 -0.01248 -0.01246 -0.53555 D16 -2.68510 0.00091 0.00000 0.00073 0.00083 -2.68427 D17 -0.51613 0.00031 0.00000 -0.00795 -0.00796 -0.52410 D18 1.49521 0.00008 0.00000 -0.00740 -0.00740 1.48782 D19 -0.41883 0.00071 0.00000 0.03728 0.03766 -0.38118 D20 1.41043 0.00141 0.00000 0.11740 0.11806 1.52849 D21 2.66056 0.00164 0.00000 0.14923 0.14995 2.81051 D22 -2.57671 -0.00037 0.00000 0.01223 0.01238 -2.56433 D23 -0.74745 0.00033 0.00000 0.09235 0.09278 -0.65467 D24 0.50269 0.00057 0.00000 0.12418 0.12467 0.62736 D25 1.60405 -0.00078 0.00000 0.02673 0.02682 1.63087 D26 -2.84987 -0.00009 0.00000 0.10686 0.10722 -2.74265 D27 -1.59974 0.00015 0.00000 0.13868 0.13912 -1.46062 D28 -0.59450 0.00226 0.00000 -0.04576 -0.04536 -0.63986 D29 1.48828 0.00123 0.00000 -0.07925 -0.07913 1.40915 D30 -2.76045 0.00018 0.00000 -0.06809 -0.06800 -2.82845 D31 1.56657 0.00215 0.00000 -0.04496 -0.04435 1.52222 D32 -2.63383 0.00113 0.00000 -0.07846 -0.07813 -2.71196 D33 -0.59938 0.00007 0.00000 -0.06730 -0.06699 -0.66637 D34 -2.70520 0.00142 0.00000 -0.05153 -0.05110 -2.75630 D35 -0.62241 0.00040 0.00000 -0.08502 -0.08488 -0.70730 D36 1.41204 -0.00066 0.00000 -0.07386 -0.07375 1.33829 D37 1.30099 0.00031 0.00000 -0.11471 -0.11584 1.18515 D38 -0.63520 -0.00011 0.00000 -0.12200 -0.12315 -0.75834 D39 -2.73949 0.00022 0.00000 -0.11182 -0.11266 -2.85216 D40 -0.79146 0.00042 0.00000 -0.08800 -0.08785 -0.87930 D41 -2.72764 -0.00001 0.00000 -0.09529 -0.09515 -2.82279 D42 1.45124 0.00032 0.00000 -0.08512 -0.08466 1.36658 D43 -2.99222 0.00042 0.00000 -0.12170 -0.12227 -3.11449 D44 1.35478 -0.00001 0.00000 -0.12899 -0.12958 1.22521 D45 -0.74952 0.00033 0.00000 -0.11882 -0.11909 -0.86860 D46 -0.71768 -0.00152 0.00000 0.08061 0.08056 -0.63712 D47 -2.73270 0.00072 0.00000 0.11310 0.11299 -2.61972 D48 1.39963 -0.00074 0.00000 0.09771 0.09773 1.49735 D49 1.08839 -0.00219 0.00000 0.04151 0.04112 1.12951 D50 -0.92663 0.00006 0.00000 0.07400 0.07354 -0.85308 D51 -3.07748 -0.00141 0.00000 0.05861 0.05829 -3.01920 D52 -2.00136 -0.00112 0.00000 0.11809 0.11812 -1.88324 D53 2.26681 0.00113 0.00000 0.15057 0.15054 2.41735 D54 0.11595 -0.00034 0.00000 0.13519 0.13528 0.25123 D55 1.56603 -0.00131 0.00000 -0.04430 -0.04515 1.52088 D56 -0.59038 -0.00106 0.00000 -0.04392 -0.04446 -0.63484 D57 -2.69549 -0.00107 0.00000 -0.03737 -0.03789 -2.73339 D58 -0.50762 0.00023 0.00000 -0.03841 -0.03866 -0.54628 D59 -2.66402 0.00049 0.00000 -0.03803 -0.03798 -2.70200 D60 1.51405 0.00048 0.00000 -0.03147 -0.03141 1.48264 D61 2.58204 -0.00086 0.00000 -0.11487 -0.11502 2.46702 D62 0.42563 -0.00060 0.00000 -0.11449 -0.11433 0.31130 D63 -1.67948 -0.00061 0.00000 -0.10793 -0.10776 -1.78725 D64 1.48260 0.00000 0.00000 -0.07830 -0.07828 1.40433 D65 -2.92822 -0.00036 0.00000 -0.06571 -0.06454 -2.99276 D66 -0.76933 0.00058 0.00000 -0.06297 -0.06293 -0.83226 D67 -0.62357 -0.00239 0.00000 -0.11253 -0.11217 -0.73575 D68 1.24879 -0.00274 0.00000 -0.09995 -0.09844 1.15036 D69 -2.87550 -0.00181 0.00000 -0.09721 -0.09683 -2.97233 D70 -2.66462 -0.00103 0.00000 -0.12005 -0.11972 -2.78434 D71 -0.79225 -0.00139 0.00000 -0.10746 -0.10599 -0.89824 D72 1.36664 -0.00045 0.00000 -0.10472 -0.10438 1.26226 D73 -0.36303 0.00070 0.00000 0.09221 0.09348 -0.26955 D74 1.51430 0.00179 0.00000 0.09576 0.09632 1.61061 D75 -1.75171 0.00121 0.00000 0.11676 0.11804 -1.63367 D76 -1.93968 -0.00125 0.00000 -0.01234 -0.01157 -1.95126 D77 -0.06236 -0.00016 0.00000 -0.00879 -0.00873 -0.07109 D78 2.95482 -0.00073 0.00000 0.01221 0.01299 2.96781 D79 1.24067 0.00031 0.00000 0.06441 0.06409 1.30477 D80 3.11800 0.00140 0.00000 0.06796 0.06693 -3.09826 D81 -0.14801 0.00083 0.00000 0.08897 0.08865 -0.05936 D82 -1.79583 -0.00091 0.00000 -0.02581 -0.02371 -1.81955 D83 1.34649 -0.00027 0.00000 -0.00791 -0.00594 1.34055 D84 0.04343 0.00053 0.00000 0.01347 0.01313 0.05656 D85 -3.09743 0.00117 0.00000 0.03137 0.03090 -3.06653 D86 -3.13339 -0.00092 0.00000 -0.05702 -0.05774 3.09205 D87 0.00893 -0.00028 0.00000 -0.03912 -0.03997 -0.03104 D88 1.88463 0.00123 0.00000 0.02184 0.01927 1.90390 D89 -1.23017 0.00051 0.00000 0.00088 -0.00125 -1.23142 D90 0.06151 -0.00014 0.00000 0.00183 0.00222 0.06373 D91 -3.05330 -0.00087 0.00000 -0.01913 -0.01830 -3.07160 D92 -2.96625 0.00037 0.00000 -0.01845 -0.01856 -2.98481 D93 0.20213 -0.00036 0.00000 -0.03940 -0.03908 0.16305 D94 -0.00409 -0.00065 0.00000 -0.01263 -0.01218 -0.01627 D95 3.13691 -0.00116 0.00000 -0.02709 -0.02625 3.11066 D96 -0.03330 0.00052 0.00000 0.00687 0.00633 -0.02697 D97 3.08661 0.00120 0.00000 0.02427 0.02304 3.10965 Item Value Threshold Converged? Maximum Force 0.027410 0.000450 NO RMS Force 0.002674 0.000300 NO Maximum Displacement 0.342152 0.001800 NO RMS Displacement 0.071835 0.001200 NO Predicted change in Energy=-5.778090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.505008 -0.599979 2.279733 2 6 0 2.811293 -0.746360 -0.177125 3 6 0 2.596938 1.455659 0.846482 4 6 0 2.111686 -1.180071 1.031714 5 6 0 -0.258456 -0.207021 0.889127 6 6 0 -0.121716 1.077779 0.430240 7 6 0 3.496739 0.666517 0.012093 8 6 0 2.394458 0.974806 2.213832 9 6 0 -0.569943 -1.063511 -0.296637 10 8 0 -0.537213 -0.267140 -1.454097 11 6 0 -0.242205 1.050584 -1.052891 12 8 0 -0.139074 1.880940 -1.938522 13 8 0 -0.847217 -2.239554 -0.456700 14 1 0 3.592634 -0.801823 2.484113 15 1 0 1.905943 -0.974451 3.148914 16 1 0 2.105497 -0.758402 -1.051452 17 1 0 3.679248 -1.410039 -0.439206 18 1 0 2.011576 2.283568 0.440508 19 1 0 1.343400 -1.959517 0.990619 20 1 0 -0.264384 -0.576545 1.915037 21 1 0 -0.039264 2.010676 0.985581 22 1 0 4.456821 0.453583 0.556025 23 1 0 3.733509 1.113209 -0.981268 24 1 0 1.409182 1.319162 2.620709 25 1 0 3.193503 1.339902 2.913743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480200 0.000000 3 C 2.507649 2.437746 0.000000 4 C 1.431350 1.462480 2.686420 0.000000 5 C 3.118483 3.294108 3.304482 2.566073 0.000000 6 C 3.624249 3.506981 2.776172 3.232296 1.371126 7 C 2.780240 1.581728 1.458969 2.523467 3.953954 8 C 1.580035 2.975372 1.463511 2.474036 3.192102 9 C 4.038300 3.398180 4.205006 2.994868 1.495538 10 O 4.827772 3.615633 4.252482 3.745579 2.360513 11 C 4.623627 3.649634 3.439831 3.855153 2.313714 12 O 5.562356 4.325493 3.927197 4.822655 3.517020 13 O 4.627493 3.961375 5.216808 3.477497 2.507804 14 H 1.124918 2.774123 2.961329 2.108493 4.210542 15 H 1.120082 3.454594 3.418201 2.137088 3.221833 16 H 3.358795 1.123717 2.957319 2.125423 3.107756 17 H 3.070451 1.123611 3.322139 2.161884 4.326342 18 H 3.455585 3.193977 1.092199 3.515159 3.399609 19 H 2.204426 2.233851 3.640819 1.095212 2.376444 20 H 2.793400 3.723677 3.668627 2.605803 1.090446 21 H 3.868290 4.132651 2.697583 3.848321 2.230589 22 H 2.809045 2.164517 2.132530 2.897371 4.772965 23 H 3.883086 2.226011 2.179389 3.455653 4.601866 24 H 2.236113 3.749690 2.139458 3.043778 2.847565 25 H 2.153864 3.748605 2.154729 3.326052 4.290462 6 7 8 9 10 6 C 0.000000 7 C 3.665679 0.000000 8 C 3.085926 2.481475 0.000000 9 C 2.305293 4.430148 4.386897 0.000000 10 O 2.352056 4.392516 4.857039 1.405344 0.000000 11 C 1.488266 3.906585 4.198716 2.269082 1.408685 12 O 2.501280 4.301030 4.947920 3.398709 2.237729 13 O 3.509660 5.247378 5.288885 1.218843 2.231887 14 H 4.641949 2.876821 2.159881 5.012793 5.731581 15 H 3.964119 3.881115 2.216445 4.243791 5.258993 16 H 3.244603 2.257671 3.708044 2.796573 2.717973 17 H 4.625202 2.132854 3.791672 4.265680 4.484948 18 H 2.450504 2.236986 2.236993 4.290753 4.073324 19 H 3.418444 3.534182 3.348317 2.474012 3.518164 20 H 2.227502 4.394593 3.092800 2.285170 3.394293 21 H 1.088806 3.906118 2.916270 3.372881 3.374674 22 H 4.622601 1.123814 2.696912 5.319488 5.431427 23 H 4.105651 1.114612 3.467114 4.870988 4.513091 24 H 2.683295 3.404221 1.120224 4.254994 4.786319 25 H 4.150563 2.994156 1.123229 5.499678 5.964801 11 12 13 14 15 11 C 0.000000 12 O 1.218387 0.000000 13 O 3.398014 4.435733 0.000000 14 H 5.536046 6.378288 5.516133 0.000000 15 H 5.135219 6.182018 4.709653 1.821177 0.000000 16 H 2.963805 3.576468 3.356496 3.835842 4.210650 17 H 4.670018 5.259094 4.601879 2.987176 4.026034 18 H 2.971535 3.232211 5.425525 4.024389 4.238078 19 H 3.968727 5.052396 2.640446 2.937658 2.438246 20 H 3.384766 4.572182 2.954730 3.905276 2.528063 21 H 2.262372 2.928680 4.560418 4.831814 4.168311 22 H 5.002586 5.420550 6.034187 2.457720 3.907599 23 H 3.976852 4.062345 5.700810 3.961826 4.975613 24 H 4.036651 4.847605 5.217877 3.047081 2.405501 25 H 5.255662 5.911283 6.363946 2.220557 2.658824 16 17 18 19 20 16 H 0.000000 17 H 1.810018 0.000000 18 H 3.389447 4.147018 0.000000 19 H 2.488679 2.793298 4.330457 0.000000 20 H 3.801245 4.667912 3.941380 2.313467 0.000000 21 H 4.051826 5.249632 2.139513 4.204072 2.758311 22 H 3.095418 2.251264 3.056373 3.962993 5.019746 23 H 2.481587 2.581386 2.521159 4.363784 5.217949 24 H 4.276201 4.686664 2.458909 3.662139 2.625357 25 H 4.616211 4.363529 2.899025 4.243519 4.077642 21 22 23 24 25 21 H 0.000000 22 H 4.777429 0.000000 23 H 4.348305 1.822514 0.000000 24 H 2.291251 3.781567 4.291754 0.000000 25 H 3.823418 2.817865 3.938795 1.808342 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.286789 -1.139194 0.495960 2 6 0 1.145901 -0.316916 -1.546985 3 6 0 1.726907 1.286536 0.194848 4 6 0 1.213691 -1.272385 -0.441847 5 6 0 -0.736526 -0.708662 1.127739 6 6 0 -0.775652 0.658818 1.219691 7 6 0 1.933194 1.016387 -1.223974 8 6 0 2.289007 0.309015 1.127778 9 6 0 -1.730144 -1.104751 0.082525 10 8 0 -2.287883 0.056904 -0.478256 11 6 0 -1.710633 1.162280 0.176969 12 8 0 -2.054846 2.265948 -0.207611 13 8 0 -2.145552 -2.166633 -0.348082 14 1 0 3.280046 -1.225208 -0.025081 15 1 0 2.251321 -1.898908 1.318249 16 1 0 0.072655 -0.118149 -1.814143 17 1 0 1.658014 -0.688645 -2.475456 18 1 0 1.085469 2.100558 0.539556 19 1 0 0.493860 -2.093801 -0.360558 20 1 0 -0.195365 -1.426705 1.744693 21 1 0 -0.318523 1.320951 1.953252 22 1 0 3.011410 0.774408 -1.428562 23 1 0 1.606683 1.830030 -1.912258 24 1 0 1.735314 0.316171 2.101572 25 1 0 3.370163 0.512782 1.354101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1758459 0.6901595 0.5705688 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.9862248761 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.011783 0.001118 0.007212 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.174320045278E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0000 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 0.000864204 0.004470448 0.007465364 2 6 -0.001504679 0.000061679 0.004297349 3 6 0.007313423 -0.009541065 0.009279391 4 6 0.004147643 -0.004034512 -0.014207485 5 6 -0.000036638 0.011720769 -0.007000968 6 6 0.000975716 -0.009883862 0.004580329 7 6 -0.016430415 -0.000856186 0.009533164 8 6 0.001456169 0.006662651 -0.012275605 9 6 0.000560831 -0.001867016 0.003576454 10 8 0.000669756 0.000040783 -0.002197166 11 6 -0.000631020 0.002321825 0.001779302 12 8 -0.000170290 0.000960729 -0.001153585 13 8 0.000297494 -0.001960108 0.000691447 14 1 0.000753707 0.000701075 0.001164533 15 1 0.000318531 0.000766898 -0.000720767 16 1 0.001032683 0.001071154 0.000159874 17 1 -0.000615767 -0.001524331 0.001854638 18 1 0.001318636 -0.000396673 -0.000727699 19 1 0.000419730 0.000498666 -0.002713819 20 1 -0.001065093 -0.000060479 -0.001402525 21 1 0.001030086 -0.000520069 0.000263008 22 1 0.000677207 0.001471367 -0.001164270 23 1 -0.002658029 0.000404113 0.000062983 24 1 0.000263390 -0.000201968 0.000266972 25 1 0.001012725 -0.000305888 -0.001410919 ------------------------------------------------------------------- Cartesian Forces: Max 0.016430415 RMS 0.004482099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014487166 RMS 0.002289478 Search for a saddle point. Step number 28 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03451 -0.00544 0.00152 0.00483 0.00975 Eigenvalues --- 0.01122 0.01192 0.01235 0.01680 0.01762 Eigenvalues --- 0.02558 0.02628 0.02931 0.03010 0.03197 Eigenvalues --- 0.03444 0.03561 0.03712 0.03857 0.03914 Eigenvalues --- 0.04052 0.04131 0.04175 0.04312 0.04429 Eigenvalues --- 0.04807 0.05535 0.06121 0.06715 0.07006 Eigenvalues --- 0.07191 0.07790 0.08199 0.08425 0.08649 Eigenvalues --- 0.09160 0.09518 0.11254 0.11427 0.14111 Eigenvalues --- 0.14470 0.15049 0.19595 0.25466 0.28325 Eigenvalues --- 0.30944 0.32813 0.34501 0.36048 0.36543 Eigenvalues --- 0.37190 0.37612 0.37946 0.38042 0.38291 Eigenvalues --- 0.38900 0.39346 0.39833 0.41017 0.42078 Eigenvalues --- 0.42914 0.43019 0.45275 0.47786 0.49326 Eigenvalues --- 0.70245 0.93720 1.28915 1.31859 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 A20 1 0.62801 0.48223 0.13814 0.13132 -0.12092 D80 D78 D86 D92 A13 1 -0.11601 0.11371 0.11170 -0.10661 0.10620 RFO step: Lambda0=4.497434319D-05 Lambda=-7.83977642D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08600731 RMS(Int)= 0.00294375 Iteration 2 RMS(Cart)= 0.00386947 RMS(Int)= 0.00069949 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00069948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70486 0.00841 0.00000 0.03418 0.03424 2.73910 R2 2.98583 -0.00111 0.00000 0.01912 0.01952 3.00535 R3 2.12579 0.00081 0.00000 0.00030 0.00030 2.12609 R4 2.11665 -0.00099 0.00000 -0.00353 -0.00353 2.11312 R5 2.76369 -0.01150 0.00000 -0.04038 -0.04035 2.72333 R6 2.98903 -0.00395 0.00000 -0.00057 -0.00031 2.98872 R7 2.12352 -0.00078 0.00000 -0.00179 -0.00179 2.12173 R8 2.12332 -0.00001 0.00000 0.00133 0.00133 2.12465 R9 5.24621 -0.00111 0.00000 0.04634 0.04619 5.29240 R10 2.75705 -0.01308 0.00000 -0.06111 -0.06098 2.69607 R11 2.76563 -0.01449 0.00000 -0.06081 -0.06058 2.70505 R12 2.06396 -0.00074 0.00000 0.00699 0.00699 2.07095 R13 4.84917 0.00038 0.00000 -0.00418 -0.00435 4.84483 R14 2.06965 -0.00055 0.00000 -0.00024 -0.00024 2.06941 R15 2.59105 -0.00915 0.00000 -0.02829 -0.02915 2.56190 R16 2.82616 -0.00125 0.00000 0.00421 0.00424 2.83039 R17 2.06064 -0.00129 0.00000 -0.00352 -0.00352 2.05713 R18 2.81241 0.00040 0.00000 0.00921 0.00902 2.82143 R19 2.05755 -0.00023 0.00000 0.00068 0.00068 2.05823 R20 2.12370 -0.00026 0.00000 0.00316 0.00316 2.12686 R21 2.10631 -0.00046 0.00000 0.00544 0.00544 2.11175 R22 2.11692 -0.00020 0.00000 0.00024 0.00024 2.11716 R23 2.12259 -0.00026 0.00000 0.00107 0.00107 2.12367 R24 2.65572 0.00171 0.00000 0.00747 0.00775 2.66346 R25 2.30328 0.00173 0.00000 -0.00007 -0.00007 2.30321 R26 2.66203 0.00139 0.00000 0.00413 0.00427 2.66630 R27 2.30242 0.00148 0.00000 -0.00021 -0.00021 2.30221 A1 1.92659 -0.00126 0.00000 0.02412 0.02089 1.94749 A2 1.92984 0.00049 0.00000 0.00307 0.00382 1.93366 A3 1.97593 0.00109 0.00000 -0.00874 -0.00766 1.96827 A4 1.82767 -0.00045 0.00000 -0.01317 -0.01198 1.81570 A5 1.90515 0.00033 0.00000 -0.01151 -0.01070 1.89445 A6 1.89245 -0.00030 0.00000 0.00550 0.00491 1.89736 A7 1.95338 -0.00271 0.00000 -0.01189 -0.01388 1.93950 A8 1.91717 0.00121 0.00000 0.01386 0.01402 1.93118 A9 1.96834 -0.00041 0.00000 -0.00882 -0.00801 1.96033 A10 1.95502 -0.00044 0.00000 -0.01823 -0.01721 1.93780 A11 1.79339 0.00254 0.00000 0.02101 0.02134 1.81474 A12 1.87273 -0.00008 0.00000 0.00405 0.00387 1.87660 A13 2.03151 -0.00418 0.00000 -0.02370 -0.02416 2.00735 A14 1.53066 0.00308 0.00000 0.01369 0.01380 1.54446 A15 1.07311 0.00027 0.00000 -0.03923 -0.03954 1.03357 A16 2.02855 0.00078 0.00000 0.02080 0.02004 2.04860 A17 2.12700 -0.00136 0.00000 -0.03349 -0.03395 2.09305 A18 2.12021 0.00054 0.00000 0.00633 0.00619 2.12640 A19 2.05902 -0.00109 0.00000 0.01992 0.01905 2.07807 A20 1.71993 0.00053 0.00000 -0.00617 -0.00641 1.71352 A21 2.11053 0.00191 0.00000 0.02979 0.03008 2.14062 A22 1.85820 -0.00152 0.00000 0.00742 0.00704 1.86523 A23 2.11252 -0.00078 0.00000 -0.04920 -0.04866 2.06386 A24 1.18084 0.00068 0.00000 -0.01472 -0.01381 1.16703 A25 1.85647 -0.00006 0.00000 0.00853 0.00624 1.86271 A26 1.59006 -0.00236 0.00000 -0.00625 -0.00529 1.58477 A27 1.39412 0.00105 0.00000 -0.01443 -0.01365 1.38047 A28 1.86717 0.00302 0.00000 0.01829 0.01814 1.88531 A29 2.25616 -0.00092 0.00000 0.01785 0.01782 2.27398 A30 2.15405 -0.00203 0.00000 -0.03540 -0.03522 2.11883 A31 1.74673 0.00031 0.00000 0.01775 0.01524 1.76197 A32 1.80409 -0.00006 0.00000 -0.05786 -0.05669 1.74740 A33 1.30025 -0.00038 0.00000 0.01600 0.01725 1.31750 A34 1.88423 0.00036 0.00000 0.00058 0.00079 1.88502 A35 2.26492 0.00027 0.00000 -0.00224 -0.00278 2.26214 A36 2.12948 -0.00062 0.00000 0.00348 0.00365 2.13313 A37 1.85907 0.00584 0.00000 0.05432 0.05325 1.91232 A38 1.83265 -0.00026 0.00000 0.00339 0.00284 1.83548 A39 1.92135 -0.00277 0.00000 -0.02239 -0.02142 1.89993 A40 1.93111 -0.00171 0.00000 0.00108 0.00027 1.93138 A41 2.00858 -0.00206 0.00000 -0.02663 -0.02588 1.98270 A42 1.90267 0.00114 0.00000 -0.00638 -0.00668 1.89598 A43 1.93559 0.00031 0.00000 -0.00025 -0.00244 1.93316 A44 1.93132 0.00047 0.00000 -0.01701 -0.01672 1.91461 A45 1.82162 -0.00069 0.00000 -0.00590 -0.00475 1.81687 A46 1.93910 -0.00027 0.00000 0.01534 0.01591 1.95501 A47 1.95731 -0.00031 0.00000 0.00135 0.00191 1.95922 A48 1.87490 0.00048 0.00000 0.00487 0.00437 1.87928 A49 1.90036 -0.00124 0.00000 -0.01695 -0.01722 1.88314 A50 2.35194 -0.00053 0.00000 -0.02124 -0.02129 2.33065 A51 2.03076 0.00177 0.00000 0.03863 0.03856 2.06932 A52 1.87590 -0.00183 0.00000 0.00832 0.00827 1.88417 A53 1.89428 -0.00024 0.00000 -0.00746 -0.00792 1.88636 A54 2.35332 0.00029 0.00000 0.00172 0.00194 2.35526 A55 2.03557 -0.00005 0.00000 0.00569 0.00590 2.04146 D1 0.98169 -0.00153 0.00000 -0.06849 -0.06857 0.91313 D2 -1.00538 0.00038 0.00000 -0.08135 -0.08054 -1.08593 D3 -2.20994 -0.00058 0.00000 -0.05850 -0.05771 -2.26764 D4 -1.03245 -0.00052 0.00000 -0.06851 -0.06871 -1.10116 D5 -3.01952 0.00139 0.00000 -0.08137 -0.08069 -3.10021 D6 2.05911 0.00042 0.00000 -0.05852 -0.05785 2.00126 D7 3.12327 -0.00126 0.00000 -0.07172 -0.07246 3.05081 D8 1.13619 0.00065 0.00000 -0.08458 -0.08444 1.05176 D9 -0.06836 -0.00032 0.00000 -0.06173 -0.06160 -0.12996 D10 -0.50182 0.00074 0.00000 0.11355 0.11379 -0.38803 D11 1.65836 0.00095 0.00000 0.12096 0.12062 1.77898 D12 -2.61292 0.00135 0.00000 0.11561 0.11562 -2.49729 D13 1.57555 0.00042 0.00000 0.12188 0.12197 1.69752 D14 -2.54746 0.00063 0.00000 0.12929 0.12880 -2.41866 D15 -0.53555 0.00104 0.00000 0.12393 0.12380 -0.41175 D16 -2.68427 -0.00001 0.00000 0.11615 0.11678 -2.56749 D17 -0.52410 0.00020 0.00000 0.12356 0.12361 -0.40049 D18 1.48782 0.00061 0.00000 0.11820 0.11861 1.60642 D19 -0.38118 -0.00041 0.00000 -0.03848 -0.03779 -0.41897 D20 1.52849 -0.00132 0.00000 -0.03120 -0.03124 1.49724 D21 2.81051 -0.00144 0.00000 -0.05086 -0.05044 2.76007 D22 -2.56433 0.00121 0.00000 -0.01653 -0.01582 -2.58016 D23 -0.65467 0.00031 0.00000 -0.00926 -0.00927 -0.66394 D24 0.62736 0.00018 0.00000 -0.02891 -0.02847 0.59888 D25 1.63087 0.00074 0.00000 -0.02544 -0.02511 1.60576 D26 -2.74265 -0.00016 0.00000 -0.01816 -0.01856 -2.76121 D27 -1.46062 -0.00028 0.00000 -0.03782 -0.03776 -1.49838 D28 -0.63986 0.00069 0.00000 0.08570 0.08610 -0.55375 D29 1.40915 0.00127 0.00000 0.11328 0.11346 1.52260 D30 -2.82845 0.00111 0.00000 0.09672 0.09690 -2.73155 D31 1.52222 -0.00010 0.00000 0.08118 0.08144 1.60366 D32 -2.71196 0.00049 0.00000 0.10875 0.10879 -2.60317 D33 -0.66637 0.00032 0.00000 0.09219 0.09224 -0.57413 D34 -2.75630 0.00102 0.00000 0.08950 0.08992 -2.66638 D35 -0.70730 0.00160 0.00000 0.11707 0.11727 -0.59002 D36 1.33829 0.00144 0.00000 0.10051 0.10072 1.43901 D37 1.18515 -0.00031 0.00000 -0.09503 -0.09611 1.08904 D38 -0.75834 -0.00078 0.00000 -0.08499 -0.08560 -0.84395 D39 -2.85216 -0.00009 0.00000 -0.10105 -0.10155 -2.95370 D40 -0.87930 -0.00195 0.00000 -0.12087 -0.12064 -0.99994 D41 -2.82279 -0.00241 0.00000 -0.11083 -0.11013 -2.93293 D42 1.36658 -0.00173 0.00000 -0.12689 -0.12608 1.24050 D43 -3.11449 -0.00026 0.00000 -0.13749 -0.13760 3.03110 D44 1.22521 -0.00073 0.00000 -0.12745 -0.12710 1.09811 D45 -0.86860 -0.00004 0.00000 -0.14351 -0.14304 -1.01164 D46 -0.63712 -0.00051 0.00000 -0.03876 -0.03825 -0.67537 D47 -2.61972 -0.00252 0.00000 -0.07263 -0.07178 -2.69149 D48 1.49735 -0.00106 0.00000 -0.04436 -0.04375 1.45361 D49 1.12951 0.00136 0.00000 -0.02308 -0.02366 1.10586 D50 -0.85308 -0.00065 0.00000 -0.05696 -0.05719 -0.91027 D51 -3.01920 0.00081 0.00000 -0.02869 -0.02915 -3.04835 D52 -1.88324 0.00163 0.00000 0.03117 0.03016 -1.85309 D53 2.41735 -0.00038 0.00000 -0.00271 -0.00337 2.41397 D54 0.25123 0.00108 0.00000 0.02556 0.02466 0.27589 D55 1.52088 -0.00088 0.00000 -0.07008 -0.07083 1.45004 D56 -0.63484 -0.00151 0.00000 -0.05894 -0.05885 -0.69369 D57 -2.73339 -0.00173 0.00000 -0.07676 -0.07713 -2.81051 D58 -0.54628 0.00204 0.00000 -0.05512 -0.05547 -0.60175 D59 -2.70200 0.00141 0.00000 -0.04398 -0.04349 -2.74549 D60 1.48264 0.00119 0.00000 -0.06180 -0.06177 1.42087 D61 2.46702 0.00162 0.00000 -0.11233 -0.11355 2.35347 D62 0.31130 0.00099 0.00000 -0.10118 -0.10157 0.20973 D63 -1.78725 0.00076 0.00000 -0.11900 -0.11984 -1.90709 D64 1.40433 -0.00201 0.00000 -0.10237 -0.10302 1.30130 D65 -2.99276 0.00041 0.00000 -0.08417 -0.08493 -3.07769 D66 -0.83226 -0.00129 0.00000 -0.11764 -0.11845 -0.95071 D67 -0.73575 -0.00048 0.00000 -0.12436 -0.12383 -0.85958 D68 1.15036 0.00193 0.00000 -0.10616 -0.10574 1.04461 D69 -2.97233 0.00024 0.00000 -0.13963 -0.13925 -3.11159 D70 -2.78434 -0.00018 0.00000 -0.06678 -0.06662 -2.85096 D71 -0.89824 0.00223 0.00000 -0.04857 -0.04853 -0.94677 D72 1.26226 0.00054 0.00000 -0.08204 -0.08205 1.18021 D73 -0.26955 -0.00103 0.00000 0.09282 0.09312 -0.17643 D74 1.61061 -0.00086 0.00000 0.03695 0.03752 1.64814 D75 -1.63367 -0.00079 0.00000 0.05759 0.05844 -1.57523 D76 -1.95126 0.00058 0.00000 0.09075 0.09069 -1.86057 D77 -0.07109 0.00075 0.00000 0.03487 0.03509 -0.03600 D78 2.96781 0.00082 0.00000 0.05552 0.05601 3.02382 D79 1.30477 0.00003 0.00000 0.08598 0.08539 1.39015 D80 -3.09826 0.00020 0.00000 0.03010 0.02979 -3.06847 D81 -0.05936 0.00027 0.00000 0.05075 0.05071 -0.00865 D82 -1.81955 -0.00003 0.00000 -0.04179 -0.03993 -1.85948 D83 1.34055 -0.00016 0.00000 -0.07413 -0.07241 1.26814 D84 0.05656 -0.00051 0.00000 -0.03273 -0.03299 0.02357 D85 -3.06653 -0.00064 0.00000 -0.06507 -0.06547 -3.13200 D86 3.09205 0.00006 0.00000 -0.02427 -0.02436 3.06769 D87 -0.03104 -0.00007 0.00000 -0.05661 -0.05685 -0.08789 D88 1.90390 -0.00038 0.00000 -0.03070 -0.03225 1.87165 D89 -1.23142 0.00020 0.00000 -0.02057 -0.02192 -1.25334 D90 0.06373 -0.00082 0.00000 -0.02723 -0.02688 0.03685 D91 -3.07160 -0.00024 0.00000 -0.01710 -0.01655 -3.08814 D92 -2.98481 -0.00094 0.00000 -0.04555 -0.04548 -3.03029 D93 0.16305 -0.00036 0.00000 -0.03542 -0.03515 0.12790 D94 -0.01627 0.00013 0.00000 0.01614 0.01627 0.00001 D95 3.11066 0.00021 0.00000 0.04118 0.04248 -3.13005 D96 -0.02697 0.00051 0.00000 0.00605 0.00555 -0.02142 D97 3.10965 0.00005 0.00000 -0.00199 -0.00266 3.10699 Item Value Threshold Converged? Maximum Force 0.014487 0.000450 NO RMS Force 0.002289 0.000300 NO Maximum Displacement 0.314199 0.001800 NO RMS Displacement 0.085879 0.001200 NO Predicted change in Energy=-6.188694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.469143 -0.552206 2.312512 2 6 0 2.808057 -0.813079 -0.141952 3 6 0 2.603049 1.438617 0.825577 4 6 0 2.106548 -1.186004 1.060403 5 6 0 -0.272021 -0.251761 0.854167 6 6 0 -0.150242 1.049062 0.492295 7 6 0 3.431843 0.634472 -0.012232 8 6 0 2.456793 1.033435 2.190675 9 6 0 -0.503718 -1.058123 -0.386576 10 8 0 -0.480330 -0.177019 -1.486411 11 6 0 -0.247721 1.125202 -0.995611 12 8 0 -0.158660 2.018348 -1.819355 13 8 0 -0.680950 -2.245815 -0.595047 14 1 0 3.531667 -0.796160 2.590598 15 1 0 1.799919 -0.849168 3.157710 16 1 0 2.129126 -0.880778 -1.033627 17 1 0 3.695325 -1.474271 -0.341113 18 1 0 1.975264 2.221097 0.384435 19 1 0 1.341865 -1.967006 0.993280 20 1 0 -0.314355 -0.706544 1.842297 21 1 0 -0.073975 1.939020 1.115549 22 1 0 4.441571 0.478739 0.459904 23 1 0 3.577912 1.057912 -1.036023 24 1 0 1.520136 1.440312 2.651446 25 1 0 3.321717 1.363686 2.827668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.491448 0.000000 3 C 2.488430 2.459324 0.000000 4 C 1.449467 1.441126 2.681472 0.000000 5 C 3.119458 3.285455 3.335300 2.563773 0.000000 6 C 3.569093 3.552657 2.800615 3.226665 1.355700 7 C 2.781984 1.581563 1.426700 2.494211 3.905723 8 C 1.590363 2.995689 1.431453 2.515174 3.299153 9 C 4.047089 3.329826 4.165937 2.987237 1.497780 10 O 4.824103 3.609104 4.178851 3.767791 2.351018 11 C 4.597687 3.717989 3.397329 3.887344 2.306144 12 O 5.530409 4.430810 3.867660 4.867447 3.509126 13 O 4.609262 3.798841 5.135939 3.410844 2.498739 14 H 1.125079 2.826787 2.995307 2.127073 4.216587 15 H 1.118216 3.450422 3.364198 2.146201 3.155335 16 H 3.379382 1.122772 3.010122 2.116278 3.118483 17 H 3.065201 1.124315 3.322521 2.138120 4.320076 18 H 3.413592 3.190118 1.095899 3.475990 3.374310 19 H 2.238925 2.184036 3.635516 1.095083 2.359247 20 H 2.827151 3.701088 3.761208 2.588825 1.088586 21 H 3.755845 4.178691 2.738785 3.810970 2.215189 22 H 2.895769 2.167808 2.106002 2.929898 4.786128 23 H 3.877440 2.211933 2.135614 3.405154 4.484423 24 H 2.232850 3.813080 2.122852 3.126153 3.050435 25 H 2.159377 3.717633 2.128489 3.331784 4.406737 6 7 8 9 10 6 C 0.000000 7 C 3.641122 0.000000 8 C 3.111490 2.441863 0.000000 9 C 2.310322 4.300425 4.447636 0.000000 10 O 2.351065 4.258735 4.859306 1.409443 0.000000 11 C 1.493039 3.840188 4.180340 2.281089 1.410947 12 O 2.506654 4.251179 4.887841 3.411245 2.243649 13 O 3.510011 5.054779 5.325332 1.218804 2.261569 14 H 4.622139 2.971767 2.159331 5.021605 5.753387 15 H 3.809310 3.861722 2.216041 4.232301 5.217200 16 H 3.353839 2.244171 3.764001 2.716983 2.740356 17 H 4.674416 2.150437 3.772599 4.219859 4.520029 18 H 2.429625 2.190056 2.214704 4.182474 3.909088 19 H 3.402063 3.485218 3.417523 2.477145 3.559960 20 H 2.220718 4.389943 3.290617 2.264363 3.374646 21 H 1.089168 3.906980 2.894955 3.379929 3.378304 22 H 4.627209 1.125485 2.691208 5.247319 5.333223 23 H 4.029264 1.117491 3.416005 4.643177 4.265821 24 H 2.757748 3.376268 1.120350 4.423544 4.872318 25 H 4.196124 2.934095 1.123796 5.552520 5.953201 11 12 13 14 15 11 C 0.000000 12 O 1.218275 0.000000 13 O 3.422265 4.467080 0.000000 14 H 5.553044 6.402160 5.476858 0.000000 15 H 5.033989 6.068761 4.710469 1.823013 0.000000 16 H 3.110434 3.775747 3.154712 3.887067 4.204366 17 H 4.767938 5.407105 4.451016 3.013561 4.028037 18 H 2.836754 3.074318 5.288493 4.048875 4.141054 19 H 4.005524 5.103483 2.586948 2.952547 2.478736 20 H 3.378380 4.566943 2.905923 3.919167 2.494155 21 H 2.269247 2.937197 4.561512 4.760003 3.931398 22 H 4.952363 5.359809 5.897147 2.644457 4.002477 23 H 3.826437 3.936752 5.408048 4.073341 4.938179 24 H 4.065174 4.810462 5.382567 3.008615 2.361419 25 H 5.235955 5.842639 6.384733 2.182937 2.705831 16 17 18 19 20 16 H 0.000000 17 H 1.812399 0.000000 18 H 3.414118 4.140141 0.000000 19 H 2.430643 2.749939 4.279263 0.000000 20 H 3.777816 4.629711 3.992342 2.247813 0.000000 21 H 4.174191 5.289616 2.193964 4.156511 2.754079 22 H 3.070232 2.238919 3.020625 3.984260 5.092616 23 H 2.420228 2.628429 2.437043 4.274120 5.152453 24 H 4.397510 4.709740 2.440513 3.793562 2.937528 25 H 4.622715 4.270217 2.918471 4.286992 4.298585 21 22 23 24 25 21 H 0.000000 22 H 4.790871 0.000000 23 H 4.329190 1.821853 0.000000 24 H 2.269114 3.776541 4.240059 0.000000 25 H 3.846178 2.764689 3.884229 1.811800 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303078 -1.009848 0.645424 2 6 0 1.142224 -0.533376 -1.506948 3 6 0 1.674961 1.316359 0.023721 4 6 0 1.244381 -1.310721 -0.297757 5 6 0 -0.751326 -0.661563 1.174889 6 6 0 -0.781054 0.693167 1.216646 7 6 0 1.814293 0.887284 -1.329776 8 6 0 2.320829 0.532591 1.032492 9 6 0 -1.707695 -1.113544 0.114503 10 8 0 -2.270482 0.034329 -0.478950 11 6 0 -1.716591 1.167186 0.153988 12 8 0 -2.065464 2.257985 -0.261512 13 8 0 -2.046081 -2.208894 -0.299246 14 1 0 3.312929 -1.186418 0.181929 15 1 0 2.229527 -1.611496 1.585113 16 1 0 0.069939 -0.434957 -1.824963 17 1 0 1.707528 -0.996560 -2.361335 18 1 0 0.957675 2.105592 0.275926 19 1 0 0.535276 -2.131635 -0.147832 20 1 0 -0.242157 -1.374736 1.820761 21 1 0 -0.303214 1.376987 1.916892 22 1 0 2.898967 0.734164 -1.588142 23 1 0 1.366904 1.593516 -2.071304 24 1 0 1.850978 0.674647 2.039590 25 1 0 3.413267 0.778329 1.127931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1662256 0.7006442 0.5768984 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.6977632504 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999212 0.038578 -0.003354 -0.008724 Ang= 4.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.344556239867E-02 A.U. after 15 cycles NFock= 14 Conv=0.87D-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 -0.002549907 -0.004110721 -0.006232276 2 6 0.005212525 0.005467110 -0.002848183 3 6 -0.009876606 0.010133008 -0.001860015 4 6 0.001632431 -0.001590639 0.011614896 5 6 -0.002882143 -0.004254071 -0.000286495 6 6 0.000244583 0.004148048 -0.002280345 7 6 0.009754133 -0.008952697 -0.012519990 8 6 -0.003510370 -0.003643789 0.011317017 9 6 0.002371473 0.004675854 0.003133668 10 8 -0.000821043 -0.005126960 -0.003196326 11 6 0.000817754 -0.000618379 0.004216776 12 8 -0.000834694 -0.001099567 -0.000091229 13 8 -0.000683889 0.002782988 -0.003877281 14 1 -0.000477870 0.000193523 -0.000421926 15 1 0.000307688 -0.000693284 -0.000531331 16 1 0.000297804 -0.000673035 -0.000778884 17 1 0.000802194 0.001133688 0.000689812 18 1 0.000418774 0.001364465 0.000904295 19 1 -0.001474901 0.000739460 0.003002739 20 1 -0.000334549 0.000867273 0.001690710 21 1 0.000542973 0.000332852 -0.000295727 22 1 0.000604645 -0.000484564 -0.001153978 23 1 -0.000491856 -0.000523187 -0.000939690 24 1 0.000330457 0.000624739 0.000773264 25 1 0.000600393 -0.000692115 -0.000029499 ------------------------------------------------------------------- Cartesian Forces: Max 0.012519990 RMS 0.003921357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015734373 RMS 0.002065317 Search for a saddle point. Step number 29 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03465 -0.00274 0.00244 0.00448 0.00981 Eigenvalues --- 0.01155 0.01191 0.01235 0.01675 0.01758 Eigenvalues --- 0.02551 0.02645 0.02939 0.03039 0.03196 Eigenvalues --- 0.03422 0.03578 0.03709 0.03848 0.03916 Eigenvalues --- 0.04047 0.04136 0.04198 0.04321 0.04406 Eigenvalues --- 0.04815 0.05554 0.06134 0.06707 0.07016 Eigenvalues --- 0.07189 0.07808 0.08215 0.08443 0.08625 Eigenvalues --- 0.09166 0.09543 0.11265 0.11552 0.14199 Eigenvalues --- 0.14536 0.15378 0.19786 0.25621 0.28525 Eigenvalues --- 0.30937 0.33557 0.34702 0.36032 0.36529 Eigenvalues --- 0.37284 0.37614 0.37955 0.38044 0.38288 Eigenvalues --- 0.38911 0.39433 0.39896 0.40965 0.42195 Eigenvalues --- 0.42959 0.43333 0.45468 0.48360 0.49368 Eigenvalues --- 0.70280 0.94346 1.28928 1.31861 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 A20 1 0.62768 0.48027 0.13682 0.13035 -0.12227 D78 D80 D63 D92 D86 1 0.11680 -0.11457 -0.10969 -0.10947 0.10631 RFO step: Lambda0=5.879029385D-05 Lambda=-6.29214543D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.09386861 RMS(Int)= 0.00442012 Iteration 2 RMS(Cart)= 0.00555719 RMS(Int)= 0.00106441 Iteration 3 RMS(Cart)= 0.00001359 RMS(Int)= 0.00106432 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73910 -0.00696 0.00000 -0.03823 -0.03809 2.70100 R2 3.00535 0.00166 0.00000 0.00254 0.00122 3.00657 R3 2.12609 -0.00060 0.00000 0.00264 0.00264 2.12873 R4 2.11312 -0.00040 0.00000 0.00105 0.00105 2.11417 R5 2.72333 0.00949 0.00000 0.02638 0.02608 2.74941 R6 2.98872 -0.00395 0.00000 -0.01825 -0.01683 2.97189 R7 2.12173 0.00048 0.00000 0.00009 0.00009 2.12182 R8 2.12465 -0.00016 0.00000 0.00076 0.00076 2.12541 R9 5.29240 -0.00106 0.00000 -0.18763 -0.18723 5.10517 R10 2.69607 0.01573 0.00000 0.04821 0.05004 2.74611 R11 2.70505 0.01187 0.00000 0.04604 0.04507 2.75012 R12 2.07095 0.00037 0.00000 -0.00121 -0.00121 2.06974 R13 4.84483 0.00297 0.00000 0.04174 0.04108 4.88591 R14 2.06941 0.00032 0.00000 0.00498 0.00498 2.07438 R15 2.56190 0.00239 0.00000 0.01799 0.01792 2.57982 R16 2.83039 -0.00028 0.00000 -0.02525 -0.02497 2.80542 R17 2.05713 0.00119 0.00000 0.00266 0.00266 2.05979 R18 2.82143 -0.00178 0.00000 -0.00734 -0.00745 2.81399 R19 2.05823 0.00014 0.00000 0.00071 0.00071 2.05894 R20 2.12686 0.00013 0.00000 -0.00183 -0.00183 2.12503 R21 2.11175 0.00060 0.00000 0.00059 0.00059 2.11234 R22 2.11716 0.00027 0.00000 -0.00246 -0.00246 2.11470 R23 2.12367 0.00024 0.00000 -0.00015 -0.00015 2.12352 R24 2.66346 -0.00246 0.00000 0.00441 0.00429 2.66775 R25 2.30321 -0.00195 0.00000 0.00070 0.00070 2.30391 R26 2.66630 0.00109 0.00000 0.00092 0.00057 2.66687 R27 2.30221 -0.00081 0.00000 0.00169 0.00169 2.30390 A1 1.94749 0.00204 0.00000 0.01822 0.01638 1.96386 A2 1.93366 -0.00097 0.00000 -0.00344 -0.00302 1.93064 A3 1.96827 -0.00060 0.00000 -0.00990 -0.00959 1.95868 A4 1.81570 -0.00004 0.00000 -0.01562 -0.01564 1.80006 A5 1.89445 -0.00076 0.00000 0.01310 0.01434 1.90880 A6 1.89736 0.00035 0.00000 -0.00280 -0.00304 1.89432 A7 1.93950 0.00298 0.00000 0.02966 0.02447 1.96397 A8 1.93118 -0.00100 0.00000 -0.00091 0.00107 1.93225 A9 1.96033 -0.00013 0.00000 -0.02315 -0.02237 1.93796 A10 1.93780 -0.00062 0.00000 -0.01653 -0.01566 1.92214 A11 1.81474 -0.00188 0.00000 0.00765 0.01027 1.82501 A12 1.87660 0.00053 0.00000 0.00229 0.00141 1.87801 A13 2.00735 0.00099 0.00000 0.04446 0.04363 2.05098 A14 1.54446 -0.00113 0.00000 0.00468 0.00491 1.54937 A15 1.03357 0.00032 0.00000 0.01687 0.01695 1.05052 A16 2.04860 -0.00075 0.00000 -0.00048 -0.00217 2.04642 A17 2.09305 0.00066 0.00000 0.00191 0.00131 2.09436 A18 2.12640 0.00005 0.00000 0.01065 0.01044 2.13684 A19 2.07807 0.00103 0.00000 0.00536 0.00460 2.08267 A20 1.71352 -0.00034 0.00000 -0.05563 -0.05380 1.65972 A21 2.14062 -0.00170 0.00000 -0.04144 -0.04120 2.09942 A22 1.86523 -0.00014 0.00000 0.05234 0.04995 1.91519 A23 2.06386 0.00067 0.00000 0.03588 0.03639 2.10025 A24 1.16703 0.00002 0.00000 0.00656 0.00551 1.17253 A25 1.86271 0.00028 0.00000 -0.00234 -0.00493 1.85778 A26 1.58477 0.00105 0.00000 -0.02488 -0.02316 1.56161 A27 1.38047 -0.00042 0.00000 0.03250 0.03332 1.41379 A28 1.88531 -0.00194 0.00000 -0.00808 -0.00901 1.87630 A29 2.27398 -0.00020 0.00000 -0.02889 -0.02810 2.24588 A30 2.11883 0.00211 0.00000 0.03653 0.03671 2.15554 A31 1.76197 0.00036 0.00000 0.02265 0.02105 1.78302 A32 1.74740 -0.00026 0.00000 -0.07015 -0.07031 1.67709 A33 1.31750 0.00009 0.00000 0.05115 0.05290 1.37040 A34 1.88502 -0.00042 0.00000 -0.00213 -0.00196 1.88306 A35 2.26214 -0.00007 0.00000 -0.00528 -0.00642 2.25572 A36 2.13313 0.00047 0.00000 0.00624 0.00710 2.14023 A37 1.91232 -0.00341 0.00000 0.01230 0.00892 1.92124 A38 1.83548 -0.00039 0.00000 0.00218 0.00292 1.83840 A39 1.89993 0.00160 0.00000 0.00683 0.00832 1.90826 A40 1.93138 0.00135 0.00000 -0.00263 -0.00154 1.92984 A41 1.98270 0.00144 0.00000 -0.01836 -0.01777 1.96493 A42 1.89598 -0.00069 0.00000 0.00135 0.00073 1.89671 A43 1.93316 -0.00133 0.00000 0.00856 0.00482 1.93797 A44 1.91461 0.00049 0.00000 0.00330 0.00481 1.91941 A45 1.81687 0.00017 0.00000 -0.00419 -0.00331 1.81356 A46 1.95501 0.00032 0.00000 0.00114 0.00215 1.95716 A47 1.95922 0.00066 0.00000 -0.01344 -0.01252 1.94670 A48 1.87928 -0.00029 0.00000 0.00436 0.00380 1.88308 A49 1.88314 0.00289 0.00000 0.01923 0.01962 1.90276 A50 2.33065 0.00357 0.00000 0.05947 0.05912 2.38977 A51 2.06932 -0.00646 0.00000 -0.07840 -0.07872 1.99060 A52 1.88417 -0.00222 0.00000 -0.01656 -0.01675 1.86741 A53 1.88636 0.00168 0.00000 0.00886 0.00877 1.89513 A54 2.35526 0.00023 0.00000 -0.00959 -0.00956 2.34570 A55 2.04146 -0.00191 0.00000 0.00083 0.00086 2.04233 D1 0.91313 0.00078 0.00000 -0.02543 -0.02725 0.88588 D2 -1.08593 0.00076 0.00000 -0.05364 -0.05335 -1.13928 D3 -2.26764 0.00076 0.00000 -0.03067 -0.03219 -2.29984 D4 -1.10116 0.00018 0.00000 -0.01509 -0.01595 -1.11710 D5 -3.10021 0.00016 0.00000 -0.04330 -0.04205 3.14093 D6 2.00126 0.00017 0.00000 -0.02034 -0.02089 1.98037 D7 3.05081 0.00087 0.00000 -0.00189 -0.00313 3.04768 D8 1.05176 0.00085 0.00000 -0.03010 -0.02923 1.02253 D9 -0.12996 0.00085 0.00000 -0.00713 -0.00807 -0.13803 D10 -0.38803 0.00053 0.00000 0.12604 0.12639 -0.26163 D11 1.77898 0.00036 0.00000 0.13571 0.13592 1.91490 D12 -2.49729 0.00034 0.00000 0.14006 0.14073 -2.35656 D13 1.69752 0.00039 0.00000 0.12195 0.12167 1.81919 D14 -2.41866 0.00022 0.00000 0.13162 0.13120 -2.28746 D15 -0.41175 0.00020 0.00000 0.13597 0.13602 -0.27573 D16 -2.56749 0.00044 0.00000 0.11681 0.11663 -2.45086 D17 -0.40049 0.00028 0.00000 0.12648 0.12616 -0.27433 D18 1.60642 0.00025 0.00000 0.13082 0.13098 1.73740 D19 -0.41897 0.00015 0.00000 -0.11441 -0.11544 -0.53441 D20 1.49724 0.00016 0.00000 -0.14495 -0.14595 1.35130 D21 2.76007 0.00021 0.00000 -0.10769 -0.10875 2.65132 D22 -2.58016 -0.00046 0.00000 -0.11362 -0.11358 -2.69373 D23 -0.66394 -0.00045 0.00000 -0.14415 -0.14409 -0.80803 D24 0.59888 -0.00039 0.00000 -0.10689 -0.10689 0.49200 D25 1.60576 -0.00036 0.00000 -0.10029 -0.10125 1.50452 D26 -2.76121 -0.00035 0.00000 -0.13083 -0.13175 -2.89296 D27 -1.49838 -0.00030 0.00000 -0.09356 -0.09455 -1.59293 D28 -0.55375 0.00065 0.00000 0.15230 0.15210 -0.40165 D29 1.52260 0.00029 0.00000 0.15665 0.15650 1.67911 D30 -2.73155 0.00004 0.00000 0.16254 0.16284 -2.56871 D31 1.60366 0.00106 0.00000 0.16054 0.15962 1.76328 D32 -2.60317 0.00070 0.00000 0.16489 0.16402 -2.43915 D33 -0.57413 0.00045 0.00000 0.17078 0.17036 -0.40378 D34 -2.66638 0.00038 0.00000 0.15980 0.15957 -2.50682 D35 -0.59002 0.00002 0.00000 0.16415 0.16397 -0.42606 D36 1.43901 -0.00023 0.00000 0.17004 0.17030 1.60931 D37 1.08904 0.00007 0.00000 -0.05320 -0.05525 1.03379 D38 -0.84395 0.00048 0.00000 -0.03768 -0.03896 -0.88291 D39 -2.95370 -0.00006 0.00000 -0.06052 -0.06051 -3.01421 D40 -0.99994 0.00127 0.00000 -0.06558 -0.06673 -1.06667 D41 -2.93293 0.00169 0.00000 -0.05005 -0.05043 -2.98336 D42 1.24050 0.00114 0.00000 -0.07290 -0.07198 1.16852 D43 3.03110 0.00049 0.00000 -0.06673 -0.06758 2.96352 D44 1.09811 0.00090 0.00000 -0.05121 -0.05128 1.04683 D45 -1.01164 0.00035 0.00000 -0.07406 -0.07283 -1.08447 D46 -0.67537 -0.00096 0.00000 -0.10282 -0.10300 -0.77837 D47 -2.69149 0.00075 0.00000 -0.11118 -0.11093 -2.80243 D48 1.45361 -0.00042 0.00000 -0.09763 -0.09809 1.35552 D49 1.10586 -0.00222 0.00000 -0.06919 -0.06994 1.03591 D50 -0.91027 -0.00051 0.00000 -0.07755 -0.07788 -0.98814 D51 -3.04835 -0.00167 0.00000 -0.06400 -0.06503 -3.11338 D52 -1.85309 -0.00194 0.00000 -0.14240 -0.14222 -1.99530 D53 2.41397 -0.00023 0.00000 -0.15076 -0.15015 2.26383 D54 0.27589 -0.00139 0.00000 -0.13721 -0.13730 0.13859 D55 1.45004 -0.00006 0.00000 -0.03160 -0.03166 1.41839 D56 -0.69369 0.00005 0.00000 -0.04289 -0.04298 -0.73668 D57 -2.81051 -0.00029 0.00000 -0.03969 -0.04045 -2.85097 D58 -0.60175 -0.00037 0.00000 -0.08535 -0.08432 -0.68608 D59 -2.74549 -0.00026 0.00000 -0.09664 -0.09565 -2.84114 D60 1.42087 -0.00060 0.00000 -0.09343 -0.09312 1.32776 D61 2.35347 -0.00059 0.00000 -0.01165 -0.01122 2.34225 D62 0.20973 -0.00048 0.00000 -0.02294 -0.02254 0.18719 D63 -1.90709 -0.00082 0.00000 -0.01974 -0.02001 -1.92710 D64 1.30130 0.00084 0.00000 -0.05512 -0.05447 1.24683 D65 -3.07769 -0.00083 0.00000 -0.07192 -0.07172 3.13377 D66 -0.95071 0.00115 0.00000 -0.03246 -0.03312 -0.98382 D67 -0.85958 -0.00009 0.00000 -0.05509 -0.05204 -0.91162 D68 1.04461 -0.00176 0.00000 -0.07190 -0.06929 0.97533 D69 -3.11159 0.00021 0.00000 -0.03243 -0.03068 3.14091 D70 -2.85096 -0.00088 0.00000 -0.07797 -0.07729 -2.92825 D71 -0.94677 -0.00255 0.00000 -0.09477 -0.09453 -1.04131 D72 1.18021 -0.00057 0.00000 -0.05530 -0.05593 1.12428 D73 -0.17643 0.00098 0.00000 0.07122 0.07306 -0.10337 D74 1.64814 0.00072 0.00000 0.00295 0.00393 1.65207 D75 -1.57523 0.00057 0.00000 -0.01321 -0.01190 -1.58714 D76 -1.86057 0.00038 0.00000 0.10231 0.10326 -1.75731 D77 -0.03600 0.00012 0.00000 0.03403 0.03414 -0.00186 D78 3.02382 -0.00003 0.00000 0.01788 0.01830 3.04212 D79 1.39015 0.00059 0.00000 0.10435 0.10471 1.49486 D80 -3.06847 0.00033 0.00000 0.03607 0.03559 -3.03288 D81 -0.00865 0.00019 0.00000 0.01992 0.01975 0.01110 D82 -1.85948 -0.00043 0.00000 -0.01797 -0.01646 -1.87594 D83 1.26814 0.00005 0.00000 0.00833 0.01003 1.27817 D84 0.02357 0.00000 0.00000 -0.03003 -0.03039 -0.00681 D85 -3.13200 0.00048 0.00000 -0.00373 -0.00390 -3.13589 D86 3.06769 -0.00034 0.00000 -0.03643 -0.03640 3.03129 D87 -0.08789 0.00014 0.00000 -0.01013 -0.00991 -0.09780 D88 1.87165 0.00006 0.00000 -0.02976 -0.03097 1.84069 D89 -1.25334 -0.00020 0.00000 -0.03753 -0.03829 -1.29164 D90 0.03685 -0.00012 0.00000 -0.02678 -0.02692 0.00993 D91 -3.08814 -0.00037 0.00000 -0.03455 -0.03425 -3.12239 D92 -3.03029 0.00004 0.00000 -0.01146 -0.01163 -3.04192 D93 0.12790 -0.00021 0.00000 -0.01923 -0.01896 0.10895 D94 0.00001 -0.00011 0.00000 0.01248 0.01287 0.01288 D95 -3.13005 -0.00059 0.00000 -0.01037 -0.00802 -3.13807 D96 -0.02142 0.00012 0.00000 0.00742 0.00749 -0.01394 D97 3.10699 0.00034 0.00000 0.01346 0.01323 3.12022 Item Value Threshold Converged? Maximum Force 0.015734 0.000450 NO RMS Force 0.002065 0.000300 NO Maximum Displacement 0.406275 0.001800 NO RMS Displacement 0.093292 0.001200 NO Predicted change in Energy=-5.724536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407628 -0.548680 2.317167 2 6 0 2.885930 -0.882004 -0.102961 3 6 0 2.524884 1.416815 0.756829 4 6 0 2.117575 -1.215513 1.086667 5 6 0 -0.278818 -0.268925 0.871869 6 6 0 -0.145433 1.054728 0.565485 7 6 0 3.374800 0.612739 -0.105047 8 6 0 2.444803 1.033969 2.158585 9 6 0 -0.441831 -1.008577 -0.404954 10 8 0 -0.410854 -0.089636 -1.476181 11 6 0 -0.217612 1.191002 -0.915608 12 8 0 -0.139323 2.128777 -1.690738 13 8 0 -0.600790 -2.167411 -0.748787 14 1 0 3.449881 -0.795556 2.666028 15 1 0 1.686887 -0.823498 3.127511 16 1 0 2.292441 -1.095769 -1.031829 17 1 0 3.831367 -1.488884 -0.156238 18 1 0 1.897984 2.205105 0.326491 19 1 0 1.351403 -2.000751 1.049731 20 1 0 -0.367174 -0.735500 1.852983 21 1 0 -0.090389 1.914461 1.232516 22 1 0 4.425866 0.582383 0.293541 23 1 0 3.401482 0.991930 -1.156228 24 1 0 1.560517 1.490318 2.670496 25 1 0 3.366740 1.340449 2.723244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.489357 0.000000 3 C 2.512285 2.480758 0.000000 4 C 1.429310 1.454927 2.683998 0.000000 5 C 3.063354 3.367757 3.273484 2.585511 0.000000 6 C 3.486750 3.658813 2.701538 3.247589 1.365182 7 C 2.855072 1.572659 1.453178 2.518591 3.883377 8 C 1.591008 2.996687 1.455302 2.513216 3.281963 9 C 3.967476 3.343832 4.004205 2.969565 1.484566 10 O 4.748058 3.658192 3.984254 3.772101 2.358584 11 C 4.513226 3.819650 3.220143 3.905576 2.308724 12 O 5.451517 4.553899 3.687204 4.898147 3.512178 13 O 4.590310 3.771814 4.988326 3.415335 2.516832 14 H 1.126474 2.827157 3.065166 2.108503 4.171276 15 H 1.118772 3.446314 3.367696 2.122313 3.042937 16 H 3.395342 1.122818 3.092960 2.129071 3.304408 17 H 3.004787 1.124719 3.314163 2.134626 4.408959 18 H 3.435966 3.269665 1.095261 3.510943 3.340169 19 H 2.197843 2.221501 3.625273 1.097717 2.385052 20 H 2.819556 3.798667 3.768025 2.644170 1.089992 21 H 3.672005 4.296765 2.704363 3.833160 2.220979 22 H 3.073703 2.161723 2.127121 3.031450 4.815936 23 H 3.927557 2.210610 2.146797 3.398794 4.387202 24 H 2.236057 3.882872 2.144185 3.184391 3.116592 25 H 2.157221 3.627384 2.140408 3.282033 4.394061 6 7 8 9 10 6 C 0.000000 7 C 3.610679 0.000000 8 C 3.041006 2.483215 0.000000 9 C 2.299311 4.157557 4.367651 0.000000 10 O 2.355508 4.087116 4.756972 1.411715 0.000000 11 C 1.489099 3.727844 4.069862 2.269182 1.411247 12 O 2.498832 4.142686 4.763780 3.404077 2.245244 13 O 3.509536 4.893767 5.289356 1.219175 2.209599 14 H 4.556546 3.109307 2.148218 4.962029 5.706268 15 H 3.667303 3.919344 2.227878 4.128439 5.112050 16 H 3.622054 2.224730 3.838976 2.806567 2.918485 17 H 4.775540 2.151254 3.694015 4.307293 4.657960 18 H 2.357125 2.214236 2.242128 4.041967 3.721048 19 H 3.436708 3.501139 3.410953 2.513206 3.624657 20 H 2.216245 4.433284 3.336410 2.275615 3.391516 21 H 1.089542 3.935872 2.839026 3.368823 3.384692 22 H 4.603676 1.124515 2.758066 5.168512 5.193976 23 H 3.943202 1.117801 3.450360 4.397442 3.975684 24 H 2.744280 3.430074 1.119049 4.439849 4.855665 25 H 4.131939 2.920421 1.123717 5.459740 5.826709 11 12 13 14 15 11 C 0.000000 12 O 1.219171 0.000000 13 O 3.384316 4.422381 0.000000 14 H 5.497730 6.357320 5.472741 0.000000 15 H 4.902259 5.938561 4.697368 1.822607 0.000000 16 H 3.397528 4.092106 3.098276 3.886379 4.212000 17 H 4.914536 5.586460 4.522779 2.931112 3.978007 18 H 2.654612 2.868041 5.149660 4.109232 4.130704 19 H 4.063453 5.175464 2.659606 2.910073 2.411565 20 H 3.376222 4.562232 2.978952 3.903148 2.418953 21 H 2.270245 2.931508 4.565934 4.683232 3.774406 22 H 4.836770 5.212451 5.823667 2.912036 4.184483 23 H 3.632543 3.757049 5.115235 4.219845 4.958431 24 H 4.013910 4.724135 5.453598 2.965626 2.361901 25 H 5.109909 5.691853 6.332566 2.138387 2.769116 16 17 18 19 20 16 H 0.000000 17 H 1.813696 0.000000 18 H 3.591156 4.197208 0.000000 19 H 2.457119 2.804744 4.302447 0.000000 20 H 3.940240 4.715115 4.013513 2.280259 0.000000 21 H 4.457199 5.375087 2.204310 4.176249 2.735669 22 H 3.020646 2.201336 3.004080 4.086163 5.209790 23 H 2.367263 2.709100 2.435314 4.245612 5.122708 24 H 4.575016 4.692848 2.473695 3.854629 3.055910 25 H 4.603244 4.063547 2.940970 4.245686 4.359936 21 22 23 24 25 21 H 0.000000 22 H 4.801318 0.000000 23 H 4.330164 1.821791 0.000000 24 H 2.230061 3.832034 4.275671 0.000000 25 H 3.808347 2.756785 3.895251 1.813198 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282582 -0.891472 0.760344 2 6 0 1.248933 -0.665999 -1.493015 3 6 0 1.504701 1.348906 -0.068619 4 6 0 1.314611 -1.325240 -0.197677 5 6 0 -0.735639 -0.655022 1.227857 6 6 0 -0.780143 0.709427 1.223226 7 6 0 1.674066 0.846422 -1.421597 8 6 0 2.251633 0.682864 0.987972 9 6 0 -1.629113 -1.134608 0.143589 10 8 0 -2.211920 -0.020761 -0.498766 11 6 0 -1.701875 1.133384 0.133232 12 8 0 -2.072822 2.211262 -0.299151 13 8 0 -1.982205 -2.210180 -0.309023 14 1 0 3.326924 -1.074642 0.379892 15 1 0 2.166305 -1.410947 1.744355 16 1 0 0.220259 -0.757862 -1.933597 17 1 0 1.972453 -1.129211 -2.218925 18 1 0 0.760410 2.125400 0.137982 19 1 0 0.655932 -2.174329 0.026312 20 1 0 -0.243017 -1.318111 1.938997 21 1 0 -0.328350 1.416151 1.918586 22 1 0 2.758953 0.864605 -1.716935 23 1 0 1.088714 1.431283 -2.173116 24 1 0 1.842841 0.914288 2.003650 25 1 0 3.335612 0.978831 0.976442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1514024 0.7193804 0.5946883 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.8334982558 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 0.023291 0.002368 -0.014018 Ang= 3.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.489447893892E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 0.004242624 0.005753131 0.007594178 2 6 -0.003751609 0.000327787 0.002686714 3 6 0.002274595 -0.007182676 0.007897215 4 6 -0.000467616 -0.004449158 -0.009504583 5 6 0.002123851 0.004687807 0.001075719 6 6 0.000345562 -0.003609809 0.001489707 7 6 -0.006231868 0.001964734 0.005259139 8 6 -0.000389707 0.002118369 -0.011538415 9 6 -0.003365550 -0.004122946 -0.008968066 10 8 0.001954247 0.007797570 0.003371487 11 6 0.000789766 0.000624539 -0.001981404 12 8 -0.000387204 -0.000305653 -0.000557179 13 8 0.000294394 -0.004826519 0.005245025 14 1 -0.000115183 -0.000338506 0.000505466 15 1 0.000436078 0.000903343 0.000785608 16 1 0.000050798 -0.000905732 0.000362733 17 1 0.000149341 0.000604975 0.000483675 18 1 0.001645285 0.000334748 0.001437182 19 1 0.000448851 0.001105968 -0.002715959 20 1 0.000180113 -0.000946054 -0.000836629 21 1 -0.000421399 0.000109169 -0.000534028 22 1 -0.000121126 0.000791934 -0.000281659 23 1 -0.000201369 -0.000562400 -0.000197380 24 1 0.000518400 -0.000008769 -0.000241710 25 1 -0.000001275 0.000134146 -0.000836835 ------------------------------------------------------------------- Cartesian Forces: Max 0.011538415 RMS 0.003412630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011401239 RMS 0.001808415 Search for a saddle point. Step number 30 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.03512 -0.00099 0.00230 0.00445 0.00989 Eigenvalues --- 0.01179 0.01199 0.01233 0.01674 0.01766 Eigenvalues --- 0.02562 0.02682 0.02959 0.03103 0.03218 Eigenvalues --- 0.03459 0.03606 0.03727 0.03889 0.03942 Eigenvalues --- 0.04063 0.04147 0.04217 0.04375 0.04467 Eigenvalues --- 0.04919 0.05534 0.06164 0.06714 0.07042 Eigenvalues --- 0.07214 0.07835 0.08290 0.08470 0.08771 Eigenvalues --- 0.09185 0.09574 0.11275 0.11743 0.14387 Eigenvalues --- 0.14702 0.15824 0.19957 0.25745 0.28730 Eigenvalues --- 0.30945 0.34185 0.34972 0.36076 0.36589 Eigenvalues --- 0.37312 0.37617 0.37959 0.38046 0.38293 Eigenvalues --- 0.39016 0.39496 0.39991 0.41038 0.42278 Eigenvalues --- 0.43013 0.43778 0.45621 0.48713 0.49360 Eigenvalues --- 0.70310 0.95387 1.28949 1.31861 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 A20 1 0.62004 0.49318 0.13425 0.12900 -0.11636 D78 D80 D86 D63 D92 1 0.11416 -0.11362 0.11062 -0.10906 -0.10820 RFO step: Lambda0=1.970763618D-04 Lambda=-4.17830695D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09311829 RMS(Int)= 0.00505386 Iteration 2 RMS(Cart)= 0.00613967 RMS(Int)= 0.00137770 Iteration 3 RMS(Cart)= 0.00002391 RMS(Int)= 0.00137752 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70100 0.00878 0.00000 0.02313 0.02285 2.72386 R2 3.00657 -0.00157 0.00000 0.00689 0.00674 3.01331 R3 2.12873 0.00012 0.00000 -0.00155 -0.00155 2.12718 R4 2.11417 0.00007 0.00000 -0.00054 -0.00054 2.11363 R5 2.74941 -0.00675 0.00000 -0.02562 -0.02504 2.72438 R6 2.97189 -0.00099 0.00000 0.00714 0.00755 2.97945 R7 2.12182 -0.00015 0.00000 -0.00219 -0.00219 2.11963 R8 2.12541 -0.00022 0.00000 0.00347 0.00347 2.12888 R9 5.10517 -0.00037 0.00000 -0.02983 -0.02955 5.07562 R10 2.74611 -0.00688 0.00000 -0.02254 -0.02290 2.72321 R11 2.75012 -0.01140 0.00000 -0.05095 -0.05091 2.69922 R12 2.06974 -0.00127 0.00000 0.00268 0.00268 2.07242 R13 4.88591 -0.00109 0.00000 0.12334 0.12298 5.00889 R14 2.07438 -0.00101 0.00000 -0.00453 -0.00453 2.06986 R15 2.57982 -0.00198 0.00000 -0.01837 -0.01789 2.56193 R16 2.80542 0.00334 0.00000 0.04872 0.04899 2.85441 R17 2.05979 -0.00036 0.00000 -0.00178 -0.00178 2.05800 R18 2.81399 0.00081 0.00000 -0.00369 -0.00357 2.81042 R19 2.05894 -0.00026 0.00000 -0.00062 -0.00062 2.05831 R20 2.12503 -0.00023 0.00000 0.00211 0.00211 2.12714 R21 2.11234 -0.00001 0.00000 0.00390 0.00390 2.11624 R22 2.11470 -0.00052 0.00000 -0.00018 -0.00018 2.11452 R23 2.12352 -0.00038 0.00000 0.00392 0.00392 2.12744 R24 2.66775 0.00301 0.00000 -0.01852 -0.01900 2.64875 R25 2.30391 0.00307 0.00000 0.00158 0.00158 2.30548 R26 2.66687 -0.00209 0.00000 0.00763 0.00707 2.67394 R27 2.30390 0.00009 0.00000 -0.00168 -0.00168 2.30222 A1 1.96386 -0.00274 0.00000 -0.00444 -0.00795 1.95591 A2 1.93064 0.00049 0.00000 -0.00338 -0.00277 1.92787 A3 1.95868 0.00176 0.00000 0.00547 0.00675 1.96544 A4 1.80006 0.00097 0.00000 0.00404 0.00622 1.80628 A5 1.90880 0.00022 0.00000 -0.00111 -0.00099 1.90780 A6 1.89432 -0.00074 0.00000 -0.00072 -0.00127 1.89306 A7 1.96397 -0.00084 0.00000 0.00598 0.00103 1.96500 A8 1.93225 -0.00027 0.00000 0.00561 0.00670 1.93896 A9 1.93796 0.00037 0.00000 -0.00619 -0.00467 1.93329 A10 1.92214 0.00094 0.00000 0.00582 0.00825 1.93039 A11 1.82501 -0.00010 0.00000 -0.01144 -0.01083 1.81418 A12 1.87801 -0.00005 0.00000 -0.00097 -0.00164 1.87637 A13 2.05098 -0.00230 0.00000 -0.00206 -0.00423 2.04675 A14 1.54937 0.00248 0.00000 0.01667 0.01783 1.56720 A15 1.05052 -0.00020 0.00000 -0.00835 -0.00772 1.04279 A16 2.04642 0.00032 0.00000 0.02666 0.02499 2.07141 A17 2.09436 -0.00032 0.00000 -0.00172 -0.00095 2.09341 A18 2.13684 0.00007 0.00000 -0.02211 -0.02162 2.11522 A19 2.08267 -0.00158 0.00000 0.01407 0.01246 2.09512 A20 1.65972 0.00140 0.00000 -0.04039 -0.03911 1.62061 A21 2.09942 0.00241 0.00000 0.03326 0.02928 2.12870 A22 1.91519 -0.00099 0.00000 0.01994 0.01820 1.93339 A23 2.10025 -0.00080 0.00000 -0.04340 -0.04238 2.05787 A24 1.17253 -0.00007 0.00000 -0.06325 -0.06094 1.11160 A25 1.85778 -0.00017 0.00000 0.00321 0.00105 1.85883 A26 1.56161 -0.00054 0.00000 -0.00197 -0.00110 1.56052 A27 1.41379 0.00030 0.00000 -0.02343 -0.02232 1.39147 A28 1.87630 0.00158 0.00000 0.00791 0.00776 1.88407 A29 2.24588 -0.00033 0.00000 0.00429 0.00464 2.25052 A30 2.15554 -0.00125 0.00000 -0.00961 -0.01013 2.14541 A31 1.78302 -0.00003 0.00000 0.00371 0.00094 1.78396 A32 1.67709 -0.00019 0.00000 -0.08241 -0.08133 1.59576 A33 1.37040 -0.00003 0.00000 0.05520 0.05606 1.42646 A34 1.88306 0.00052 0.00000 0.00198 0.00133 1.88439 A35 2.25572 0.00016 0.00000 0.01142 0.01132 2.26704 A36 2.14023 -0.00067 0.00000 -0.01236 -0.01169 2.12855 A37 1.92124 0.00220 0.00000 0.03190 0.02687 1.94810 A38 1.83840 0.00003 0.00000 -0.00441 -0.00359 1.83481 A39 1.90826 -0.00136 0.00000 -0.00912 -0.00696 1.90129 A40 1.92984 -0.00102 0.00000 -0.01092 -0.01006 1.91978 A41 1.96493 -0.00015 0.00000 0.00163 0.00330 1.96823 A42 1.89671 0.00027 0.00000 -0.01001 -0.01083 1.88588 A43 1.93797 0.00247 0.00000 0.02082 0.01820 1.95617 A44 1.91941 -0.00036 0.00000 -0.00115 -0.00116 1.91825 A45 1.81356 -0.00083 0.00000 -0.01603 -0.01452 1.79904 A46 1.95716 -0.00066 0.00000 0.00780 0.00828 1.96544 A47 1.94670 -0.00117 0.00000 -0.01040 -0.00949 1.93720 A48 1.88308 0.00050 0.00000 -0.00343 -0.00385 1.87922 A49 1.90276 -0.00394 0.00000 -0.02431 -0.02411 1.87865 A50 2.38977 -0.00542 0.00000 -0.10239 -0.10313 2.28664 A51 1.99060 0.00937 0.00000 0.12730 0.12604 2.11664 A52 1.86741 0.00261 0.00000 0.01914 0.01920 1.88661 A53 1.89513 -0.00076 0.00000 -0.00466 -0.00412 1.89100 A54 2.34570 0.00115 0.00000 0.04744 0.04698 2.39268 A55 2.04233 -0.00039 0.00000 -0.04256 -0.04298 1.99935 D1 0.88588 -0.00050 0.00000 -0.06154 -0.06146 0.82441 D2 -1.13928 0.00035 0.00000 -0.06384 -0.06169 -1.20097 D3 -2.29984 -0.00003 0.00000 0.03944 0.04245 -2.25739 D4 -1.11710 -0.00035 0.00000 -0.06174 -0.06264 -1.17975 D5 3.14093 0.00050 0.00000 -0.06404 -0.06287 3.07806 D6 1.98037 0.00012 0.00000 0.03924 0.04127 2.02164 D7 3.04768 -0.00096 0.00000 -0.06220 -0.06371 2.98397 D8 1.02253 -0.00011 0.00000 -0.06451 -0.06394 0.95859 D9 -0.13803 -0.00049 0.00000 0.03878 0.04020 -0.09783 D10 -0.26163 -0.00020 0.00000 0.13163 0.13187 -0.12977 D11 1.91490 0.00044 0.00000 0.15558 0.15495 2.06985 D12 -2.35656 0.00043 0.00000 0.14280 0.14259 -2.21397 D13 1.81919 -0.00040 0.00000 0.12784 0.12834 1.94753 D14 -2.28746 0.00025 0.00000 0.15179 0.15142 -2.13603 D15 -0.27573 0.00023 0.00000 0.13900 0.13907 -0.13667 D16 -2.45086 -0.00066 0.00000 0.12857 0.12959 -2.32127 D17 -0.27433 -0.00002 0.00000 0.15251 0.15267 -0.12166 D18 1.73740 -0.00004 0.00000 0.13973 0.14031 1.87771 D19 -0.53441 0.00018 0.00000 -0.10193 -0.10092 -0.63533 D20 1.35130 0.00038 0.00000 -0.13148 -0.13108 1.22022 D21 2.65132 -0.00037 0.00000 -0.20494 -0.20246 2.44887 D22 -2.69373 -0.00023 0.00000 -0.11812 -0.11763 -2.81136 D23 -0.80803 -0.00003 0.00000 -0.14768 -0.14779 -0.95582 D24 0.49200 -0.00079 0.00000 -0.22114 -0.21917 0.27283 D25 1.50452 -0.00023 0.00000 -0.11656 -0.11690 1.38762 D26 -2.89296 -0.00004 0.00000 -0.14612 -0.14706 -3.04002 D27 -1.59293 -0.00079 0.00000 -0.21957 -0.21844 -1.81137 D28 -0.40165 0.00032 0.00000 0.17304 0.17371 -0.22794 D29 1.67911 0.00028 0.00000 0.17413 0.17372 1.85282 D30 -2.56871 -0.00004 0.00000 0.15574 0.15600 -2.41271 D31 1.76328 0.00007 0.00000 0.18902 0.18951 1.95279 D32 -2.43915 0.00003 0.00000 0.19011 0.18951 -2.24963 D33 -0.40378 -0.00030 0.00000 0.17172 0.17180 -0.23198 D34 -2.50682 0.00039 0.00000 0.18454 0.18563 -2.32119 D35 -0.42606 0.00035 0.00000 0.18563 0.18563 -0.24043 D36 1.60931 0.00002 0.00000 0.16724 0.16791 1.77722 D37 1.03379 0.00009 0.00000 -0.05013 -0.05262 0.98117 D38 -0.88291 -0.00040 0.00000 -0.03086 -0.03364 -0.91654 D39 -3.01421 0.00025 0.00000 -0.03240 -0.03336 -3.04757 D40 -1.06667 -0.00110 0.00000 -0.09037 -0.09117 -1.15784 D41 -2.98336 -0.00158 0.00000 -0.07110 -0.07220 -3.05555 D42 1.16852 -0.00093 0.00000 -0.07265 -0.07191 1.09661 D43 2.96352 0.00059 0.00000 -0.05419 -0.05458 2.90895 D44 1.04683 0.00010 0.00000 -0.03492 -0.03560 1.01123 D45 -1.08447 0.00075 0.00000 -0.03646 -0.03532 -1.11979 D46 -0.77837 -0.00081 0.00000 -0.13787 -0.13897 -0.91734 D47 -2.80243 -0.00155 0.00000 -0.14505 -0.14456 -2.94698 D48 1.35552 -0.00106 0.00000 -0.12541 -0.12577 1.22976 D49 1.03591 0.00113 0.00000 -0.09973 -0.10137 0.93454 D50 -0.98814 0.00038 0.00000 -0.10691 -0.10696 -1.09510 D51 -3.11338 0.00087 0.00000 -0.08728 -0.08816 3.08164 D52 -1.99530 0.00052 0.00000 -0.12635 -0.12758 -2.12288 D53 2.26383 -0.00023 0.00000 -0.13353 -0.13317 2.13066 D54 0.13859 0.00026 0.00000 -0.11390 -0.11438 0.02421 D55 1.41839 -0.00031 0.00000 -0.03895 -0.04063 1.37776 D56 -0.73668 -0.00119 0.00000 -0.05860 -0.05923 -0.79591 D57 -2.85097 -0.00054 0.00000 -0.05226 -0.05330 -2.90426 D58 -0.68608 0.00081 0.00000 -0.05377 -0.05417 -0.74025 D59 -2.84114 -0.00007 0.00000 -0.07342 -0.07278 -2.91392 D60 1.32776 0.00059 0.00000 -0.06709 -0.06684 1.26091 D61 2.34225 0.00141 0.00000 -0.02497 -0.02616 2.31608 D62 0.18719 0.00053 0.00000 -0.04461 -0.04477 0.14242 D63 -1.92710 0.00119 0.00000 -0.03828 -0.03884 -1.96594 D64 1.24683 -0.00197 0.00000 -0.07973 -0.08002 1.16682 D65 3.13377 -0.00050 0.00000 -0.07178 -0.07214 3.06164 D66 -0.98382 -0.00170 0.00000 -0.07842 -0.07946 -1.06328 D67 -0.91162 -0.00054 0.00000 -0.08255 -0.08076 -0.99237 D68 0.97533 0.00093 0.00000 -0.07460 -0.07288 0.90245 D69 3.14091 -0.00027 0.00000 -0.08124 -0.08020 3.06071 D70 -2.92825 0.00007 0.00000 -0.01639 -0.01486 -2.94311 D71 -1.04131 0.00154 0.00000 -0.00844 -0.00698 -1.04829 D72 1.12428 0.00034 0.00000 -0.01508 -0.01430 1.10998 D73 -0.10337 -0.00042 0.00000 0.08542 0.08564 -0.01773 D74 1.65207 -0.00049 0.00000 -0.00227 -0.00181 1.65026 D75 -1.58714 -0.00038 0.00000 0.00907 0.00949 -1.57765 D76 -1.75731 -0.00028 0.00000 0.08394 0.08397 -1.67334 D77 -0.00186 -0.00035 0.00000 -0.00375 -0.00348 -0.00534 D78 3.04212 -0.00024 0.00000 0.00759 0.00782 3.04994 D79 1.49486 -0.00026 0.00000 0.05846 0.05846 1.55332 D80 -3.03288 -0.00033 0.00000 -0.02923 -0.02899 -3.06187 D81 0.01110 -0.00022 0.00000 -0.01789 -0.01769 -0.00659 D82 -1.87594 0.00067 0.00000 0.00246 0.00450 -1.87144 D83 1.27817 -0.00010 0.00000 -0.06637 -0.06279 1.21538 D84 -0.00681 0.00045 0.00000 0.00588 0.00593 -0.00088 D85 -3.13589 -0.00032 0.00000 -0.06295 -0.06136 3.08593 D86 3.03129 0.00049 0.00000 0.03074 0.03062 3.06190 D87 -0.09780 -0.00027 0.00000 -0.03809 -0.03667 -0.13447 D88 1.84069 0.00016 0.00000 -0.02509 -0.02739 1.81330 D89 -1.29164 -0.00005 0.00000 -0.05551 -0.05716 -1.34879 D90 0.00993 0.00016 0.00000 0.00042 -0.00009 0.00984 D91 -3.12239 -0.00005 0.00000 -0.03000 -0.02986 3.13094 D92 -3.04192 0.00001 0.00000 -0.01155 -0.01180 -3.05372 D93 0.10895 -0.00020 0.00000 -0.04197 -0.04157 0.06738 D94 0.01288 -0.00033 0.00000 -0.00547 -0.00584 0.00704 D95 -3.13807 0.00015 0.00000 0.04445 0.05187 -3.08620 D96 -0.01394 0.00010 0.00000 0.00299 0.00363 -0.01031 D97 3.12022 0.00027 0.00000 0.02789 0.02640 -3.13656 Item Value Threshold Converged? Maximum Force 0.011401 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 0.419685 0.001800 NO RMS Displacement 0.093693 0.001200 NO Predicted change in Energy=-4.052595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371349 -0.536523 2.344884 2 6 0 2.942292 -0.947132 -0.051399 3 6 0 2.488622 1.380764 0.730729 4 6 0 2.145798 -1.248284 1.111933 5 6 0 -0.307632 -0.280538 0.847799 6 6 0 -0.175003 1.050835 0.629138 7 6 0 3.287050 0.586893 -0.168681 8 6 0 2.472952 1.038464 2.117382 9 6 0 -0.416004 -0.964236 -0.494735 10 8 0 -0.341331 0.026678 -1.483251 11 6 0 -0.184461 1.277543 -0.840659 12 8 0 -0.111913 2.229751 -1.597132 13 8 0 -0.495685 -2.145965 -0.787292 14 1 0 3.375912 -0.804943 2.776046 15 1 0 1.587506 -0.749324 3.113857 16 1 0 2.443833 -1.312348 -0.987493 17 1 0 3.949506 -1.447549 0.013602 18 1 0 1.847814 2.178034 0.335216 19 1 0 1.342109 -1.984933 1.006299 20 1 0 -0.409252 -0.812287 1.792756 21 1 0 -0.146324 1.875983 1.339554 22 1 0 4.374651 0.665719 0.110530 23 1 0 3.179394 0.902872 -1.237638 24 1 0 1.656864 1.558068 2.679585 25 1 0 3.449914 1.304428 2.609539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.497349 0.000000 3 C 2.509032 2.497327 0.000000 4 C 1.441404 1.441679 2.678570 0.000000 5 C 3.079567 3.437283 3.254638 2.650589 0.000000 6 C 3.456501 3.764642 2.685902 3.302296 1.355713 7 C 2.901479 1.576656 1.441061 2.512031 3.835024 8 C 1.594574 2.977664 1.428363 2.519360 3.329153 9 C 4.001963 3.387475 3.929076 3.037251 1.510491 10 O 4.725510 3.712235 3.839777 3.813964 2.351448 11 C 4.468857 3.917741 3.102465 3.952534 2.300800 12 O 5.418335 4.670122 3.592004 4.953082 3.509636 13 O 4.541004 3.714624 4.862951 3.374955 2.487711 14 H 1.125654 2.864034 3.122167 2.116366 4.190660 15 H 1.118487 3.448684 3.320932 2.137370 2.991042 16 H 3.422265 1.121658 3.194862 2.121442 3.464605 17 H 2.958957 1.126553 3.263098 2.121179 4.492330 18 H 3.417847 3.333769 1.096679 3.525868 3.309573 19 H 2.224643 2.180904 3.566279 1.095320 2.377336 20 H 2.848268 3.827785 3.786165 2.679906 1.089048 21 H 3.628988 4.409567 2.749337 3.881582 2.217753 22 H 3.232792 2.163137 2.110223 3.103869 4.833503 23 H 3.944523 2.210406 2.140097 3.349071 4.231886 24 H 2.238264 3.922579 2.126335 3.251493 3.255021 25 H 2.149988 3.522470 2.111833 3.234175 4.442410 6 7 8 9 10 6 C 0.000000 7 C 3.582955 0.000000 8 C 3.037546 2.468350 0.000000 9 C 2.319845 4.028017 4.379500 0.000000 10 O 2.353455 3.899627 4.680647 1.401660 0.000000 11 C 1.487209 3.602769 3.983593 2.280098 1.414990 12 O 2.519941 4.036385 4.679563 3.392536 2.217912 13 O 3.511217 4.707471 5.233596 1.220010 2.286605 14 H 4.545561 3.258300 2.155765 5.010190 5.714114 15 H 3.538480 3.930519 2.230059 4.133059 5.045393 16 H 3.880262 2.233514 3.894536 2.922782 3.129841 17 H 4.861315 2.147331 3.575802 4.421501 4.777572 18 H 2.334257 2.203870 2.205795 3.960751 3.567564 19 H 3.414640 3.431860 3.413831 2.527030 3.616407 20 H 2.209095 4.412208 3.440604 2.292542 3.382410 21 H 1.089212 3.965424 2.857807 3.391782 3.380264 22 H 4.595282 1.125632 2.789776 5.096418 5.018865 23 H 3.841708 1.119868 3.431269 4.118845 3.636420 24 H 2.795953 3.422471 1.118955 4.553582 4.864889 25 H 4.138396 2.874002 1.125794 5.452401 5.723384 11 12 13 14 15 11 C 0.000000 12 O 1.218283 0.000000 13 O 3.438040 4.466544 0.000000 14 H 5.485760 6.363881 5.430008 0.000000 15 H 4.783959 5.827206 4.637807 1.820880 0.000000 16 H 3.692834 4.410211 3.061987 3.910302 4.227454 17 H 5.024497 5.710702 4.570442 2.893623 3.959564 18 H 2.514699 2.752667 5.044699 4.146190 4.044507 19 H 4.047890 5.162905 2.573011 2.942913 2.455351 20 H 3.369391 4.564400 2.905653 3.910802 2.395060 21 H 2.261176 2.958118 4.563068 4.653710 3.612002 22 H 4.697297 5.048917 5.694895 3.203952 4.334801 23 H 3.407857 3.566867 4.796293 4.366339 4.919286 24 H 3.982624 4.676542 5.511131 2.923739 2.348928 25 H 5.011315 5.589179 6.245913 2.117227 2.817943 16 17 18 19 20 16 H 0.000000 17 H 1.813152 0.000000 18 H 3.779890 4.203022 0.000000 19 H 2.375157 2.841258 4.246927 0.000000 20 H 4.014964 4.750549 4.020048 2.249639 0.000000 21 H 4.721177 5.438735 2.253113 4.151284 2.738853 22 H 2.974301 2.157788 2.953385 4.126097 5.282056 23 H 2.347515 2.771850 2.423430 4.092712 5.000344 24 H 4.722930 4.625733 2.432465 3.930879 3.267091 25 H 4.560522 3.816001 2.915897 4.222928 4.476693 21 22 23 24 25 21 H 0.000000 22 H 4.838849 0.000000 23 H 4.318480 1.817261 0.000000 24 H 2.268974 3.844828 4.253472 0.000000 25 H 3.856484 2.740098 3.877525 1.812255 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297049 -0.741159 0.860705 2 6 0 1.354898 -0.764937 -1.451985 3 6 0 1.378851 1.364738 -0.147933 4 6 0 1.409044 -1.313515 -0.119856 5 6 0 -0.755307 -0.649945 1.258868 6 6 0 -0.818770 0.704237 1.247871 7 6 0 1.516082 0.803376 -1.468046 8 6 0 2.195795 0.849596 0.904423 9 6 0 -1.614414 -1.165402 0.128460 10 8 0 -2.168741 -0.055525 -0.523876 11 6 0 -1.701499 1.113026 0.122940 12 8 0 -2.119293 2.155027 -0.350237 13 8 0 -1.814824 -2.300432 -0.271499 14 1 0 3.370059 -0.928311 0.576593 15 1 0 2.125746 -1.151005 1.887202 16 1 0 0.411414 -1.070142 -1.976203 17 1 0 2.220979 -1.133214 -2.071177 18 1 0 0.603822 2.114968 0.050029 19 1 0 0.721423 -2.129635 0.126829 20 1 0 -0.262667 -1.306372 1.974714 21 1 0 -0.401644 1.428801 1.946007 22 1 0 2.555543 0.987854 -1.858604 23 1 0 0.788142 1.236030 -2.200861 24 1 0 1.853668 1.181927 1.916632 25 1 0 3.266009 1.176449 0.781056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1341477 0.7338283 0.6036371 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4226136798 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999557 0.022084 0.002222 -0.019821 Ang= 3.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.469111486740E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 0.001758603 -0.002895226 -0.003481856 2 6 0.003663004 -0.001218543 0.000505836 3 6 -0.002333700 0.004155237 -0.008536952 4 6 -0.002346478 0.002217654 0.003368736 5 6 -0.002978068 -0.004162597 -0.005470413 6 6 -0.000048681 0.002612417 -0.001742404 7 6 0.000966150 0.001352825 -0.002122566 8 6 0.002258420 -0.002454953 0.010580248 9 6 0.005397307 0.003679035 0.018671554 10 8 -0.001674313 -0.010516800 -0.004158675 11 6 -0.003295653 -0.001863496 -0.004805758 12 8 0.001177913 0.003055574 0.003084990 13 8 -0.001993197 0.007061095 -0.008091898 14 1 -0.000596088 0.000053052 0.000241801 15 1 0.000360056 0.000031231 -0.000353491 16 1 0.000194704 0.000702017 -0.000163151 17 1 -0.000146123 0.000513249 -0.000249533 18 1 0.001427204 0.000407051 -0.000433912 19 1 -0.001525075 -0.000404195 0.002310259 20 1 -0.000207025 -0.001302582 -0.000623736 21 1 0.000365419 0.000239318 0.000501933 22 1 0.000094560 -0.000708362 -0.000316675 23 1 -0.000371090 -0.000157763 0.000586769 24 1 -0.000251340 -0.000523063 0.000268102 25 1 0.000103491 0.000127825 0.000430794 ------------------------------------------------------------------- Cartesian Forces: Max 0.018671554 RMS 0.003772749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013591452 RMS 0.001895199 Search for a saddle point. Step number 31 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 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 --- -0.03473 -0.00657 0.00071 0.00364 0.00700 Eigenvalues --- 0.01054 0.01188 0.01307 0.01699 0.01812 Eigenvalues --- 0.02456 0.02691 0.02981 0.03105 0.03227 Eigenvalues --- 0.03542 0.03621 0.03737 0.03880 0.03988 Eigenvalues --- 0.04046 0.04172 0.04224 0.04319 0.04668 Eigenvalues --- 0.04992 0.05664 0.06185 0.06681 0.07044 Eigenvalues --- 0.07239 0.07783 0.08176 0.08457 0.09188 Eigenvalues --- 0.09561 0.10257 0.11248 0.11776 0.14573 Eigenvalues --- 0.14827 0.16170 0.20133 0.25759 0.28745 Eigenvalues --- 0.30982 0.34637 0.35145 0.36053 0.36582 Eigenvalues --- 0.37322 0.37616 0.37955 0.38048 0.38288 Eigenvalues --- 0.39025 0.39464 0.39923 0.40984 0.42310 Eigenvalues --- 0.43095 0.44116 0.45675 0.48939 0.49489 Eigenvalues --- 0.70361 0.96002 1.28993 1.31860 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D63 1 0.60131 0.50774 0.13158 0.12738 -0.11766 D78 A20 D80 D62 D92 1 0.11526 -0.11433 -0.10789 -0.10768 -0.10755 RFO step: Lambda0=3.056573602D-05 Lambda=-8.18503795D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.07643108 RMS(Int)= 0.00349528 Iteration 2 RMS(Cart)= 0.00389022 RMS(Int)= 0.00091989 Iteration 3 RMS(Cart)= 0.00001137 RMS(Int)= 0.00091979 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00091979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72386 -0.00256 0.00000 -0.00072 -0.00094 2.72291 R2 3.01331 0.00056 0.00000 -0.00633 -0.00674 3.00657 R3 2.12718 -0.00045 0.00000 -0.00177 -0.00177 2.12541 R4 2.11363 -0.00050 0.00000 0.00299 0.00299 2.11663 R5 2.72438 0.00306 0.00000 0.00002 0.00017 2.72455 R6 2.97945 0.00043 0.00000 -0.00009 0.00080 2.98025 R7 2.11963 -0.00018 0.00000 0.00167 0.00167 2.12130 R8 2.12888 -0.00037 0.00000 -0.00181 -0.00181 2.12707 R9 5.07562 0.00227 0.00000 -0.06902 -0.06877 5.00685 R10 2.72321 0.00087 0.00000 0.00286 0.00354 2.72675 R11 2.69922 0.01042 0.00000 0.02392 0.02386 2.72307 R12 2.07242 -0.00038 0.00000 -0.00249 -0.00249 2.06994 R13 5.00889 0.00114 0.00000 0.07261 0.07207 5.08096 R14 2.06986 0.00117 0.00000 0.00552 0.00552 2.07538 R15 2.56193 0.00219 0.00000 0.00370 0.00304 2.56497 R16 2.85441 -0.00749 0.00000 -0.05800 -0.05804 2.79638 R17 2.05800 0.00011 0.00000 -0.00099 -0.00099 2.05702 R18 2.81042 0.00154 0.00000 0.03157 0.03154 2.84196 R19 2.05831 0.00052 0.00000 0.00132 0.00132 2.05963 R20 2.12714 -0.00004 0.00000 0.00174 0.00174 2.12887 R21 2.11624 -0.00057 0.00000 -0.00200 -0.00200 2.11424 R22 2.11452 0.00008 0.00000 -0.00191 -0.00191 2.11261 R23 2.12744 0.00031 0.00000 0.00090 0.00090 2.12834 R24 2.64875 -0.00242 0.00000 0.02632 0.02640 2.67515 R25 2.30548 -0.00477 0.00000 -0.00187 -0.00187 2.30362 R26 2.67394 0.00288 0.00000 -0.01536 -0.01528 2.65866 R27 2.30222 0.00054 0.00000 0.00176 0.00176 2.30398 A1 1.95591 0.00162 0.00000 0.01224 0.01138 1.96729 A2 1.92787 -0.00009 0.00000 0.00797 0.00817 1.93605 A3 1.96544 -0.00065 0.00000 -0.01746 -0.01728 1.94815 A4 1.80628 -0.00025 0.00000 0.00217 0.00237 1.80865 A5 1.90780 -0.00074 0.00000 -0.00328 -0.00304 1.90477 A6 1.89306 0.00010 0.00000 -0.00022 -0.00031 1.89274 A7 1.96500 0.00112 0.00000 -0.00075 -0.00119 1.96381 A8 1.93896 0.00005 0.00000 -0.00632 -0.00611 1.93285 A9 1.93329 0.00002 0.00000 0.01374 0.01370 1.94699 A10 1.93039 -0.00127 0.00000 -0.00858 -0.00916 1.92123 A11 1.81418 -0.00016 0.00000 0.00531 0.00605 1.82023 A12 1.87637 0.00019 0.00000 -0.00253 -0.00257 1.87380 A13 2.04675 -0.00014 0.00000 -0.00254 -0.00317 2.04357 A14 1.56720 0.00062 0.00000 0.02906 0.02917 1.59637 A15 1.04279 0.00060 0.00000 0.03817 0.03870 1.08149 A16 2.07141 -0.00130 0.00000 -0.01228 -0.01266 2.05875 A17 2.09341 -0.00023 0.00000 0.00473 0.00432 2.09773 A18 2.11522 0.00155 0.00000 0.01311 0.01144 2.12666 A19 2.09512 -0.00055 0.00000 0.02022 0.01969 2.11482 A20 1.62061 0.00176 0.00000 0.01666 0.01660 1.63721 A21 2.12870 -0.00037 0.00000 -0.03350 -0.03352 2.09518 A22 1.93339 -0.00062 0.00000 -0.06383 -0.06404 1.86936 A23 2.05787 0.00096 0.00000 0.00806 0.00406 2.06193 A24 1.11160 -0.00067 0.00000 -0.05514 -0.05403 1.05756 A25 1.85883 -0.00020 0.00000 -0.00964 -0.01167 1.84716 A26 1.56052 0.00117 0.00000 0.02715 0.02809 1.58860 A27 1.39147 -0.00061 0.00000 -0.06447 -0.06199 1.32948 A28 1.88407 -0.00127 0.00000 0.00018 -0.00003 1.88403 A29 2.25052 0.00107 0.00000 0.04011 0.03847 2.28899 A30 2.14541 0.00019 0.00000 -0.03602 -0.03560 2.10980 A31 1.78396 0.00031 0.00000 0.01349 0.01094 1.79490 A32 1.59576 0.00104 0.00000 -0.03070 -0.02915 1.56661 A33 1.42646 -0.00057 0.00000 0.03283 0.03400 1.46046 A34 1.88439 -0.00028 0.00000 -0.00007 -0.00033 1.88406 A35 2.26704 -0.00037 0.00000 -0.01451 -0.01486 2.25218 A36 2.12855 0.00061 0.00000 0.01280 0.01319 2.14174 A37 1.94810 -0.00047 0.00000 0.00691 0.00647 1.95458 A38 1.83481 -0.00056 0.00000 -0.00671 -0.00628 1.82853 A39 1.90129 0.00042 0.00000 -0.00087 -0.00107 1.90022 A40 1.91978 0.00079 0.00000 -0.00538 -0.00515 1.91463 A41 1.96823 -0.00019 0.00000 0.00667 0.00667 1.97491 A42 1.88588 0.00001 0.00000 -0.00179 -0.00186 1.88402 A43 1.95617 -0.00160 0.00000 -0.00177 -0.00234 1.95383 A44 1.91825 -0.00024 0.00000 -0.00310 -0.00318 1.91507 A45 1.79904 0.00085 0.00000 0.00424 0.00467 1.80371 A46 1.96544 0.00084 0.00000 0.01109 0.01139 1.97683 A47 1.93720 0.00050 0.00000 -0.00941 -0.00938 1.92783 A48 1.87922 -0.00031 0.00000 -0.00189 -0.00196 1.87726 A49 1.87865 0.00516 0.00000 0.01854 0.01824 1.89689 A50 2.28664 0.00852 0.00000 0.11463 0.11439 2.40103 A51 2.11664 -0.01359 0.00000 -0.13112 -0.13144 1.98520 A52 1.88661 -0.00275 0.00000 -0.00904 -0.00896 1.87765 A53 1.89100 -0.00085 0.00000 -0.00941 -0.00961 1.88139 A54 2.39268 -0.00463 0.00000 -0.08406 -0.08417 2.30851 A55 1.99935 0.00548 0.00000 0.09399 0.09383 2.09318 D1 0.82441 0.00075 0.00000 -0.06437 -0.06421 0.76020 D2 -1.20097 0.00051 0.00000 -0.00552 -0.00458 -1.20555 D3 -2.25739 0.00001 0.00000 0.04012 0.03964 -2.21775 D4 -1.17975 0.00014 0.00000 -0.07931 -0.07930 -1.25905 D5 3.07806 -0.00010 0.00000 -0.02045 -0.01967 3.05839 D6 2.02164 -0.00060 0.00000 0.02518 0.02455 2.04619 D7 2.98397 0.00053 0.00000 -0.07265 -0.07276 2.91121 D8 0.95859 0.00029 0.00000 -0.01379 -0.01313 0.94546 D9 -0.09783 -0.00021 0.00000 0.03184 0.03109 -0.06674 D10 -0.12977 -0.00011 0.00000 0.07106 0.07089 -0.05888 D11 2.06985 -0.00038 0.00000 0.08191 0.08164 2.15149 D12 -2.21397 -0.00041 0.00000 0.08058 0.08040 -2.13357 D13 1.94753 0.00045 0.00000 0.08794 0.08792 2.03545 D14 -2.13603 0.00017 0.00000 0.09879 0.09866 -2.03737 D15 -0.13667 0.00015 0.00000 0.09746 0.09743 -0.03924 D16 -2.32127 0.00012 0.00000 0.08736 0.08743 -2.23384 D17 -0.12166 -0.00016 0.00000 0.09821 0.09818 -0.02348 D18 1.87771 -0.00018 0.00000 0.09688 0.09694 1.97465 D19 -0.63533 -0.00146 0.00000 0.02840 0.02832 -0.60701 D20 1.22022 0.00005 0.00000 0.01569 0.01418 1.23440 D21 2.44887 -0.00079 0.00000 -0.07334 -0.07490 2.37397 D22 -2.81136 -0.00066 0.00000 0.04519 0.04589 -2.76547 D23 -0.95582 0.00084 0.00000 0.03248 0.03175 -0.92406 D24 0.27283 0.00000 0.00000 -0.05655 -0.05732 0.21551 D25 1.38762 -0.00095 0.00000 0.04346 0.04415 1.43176 D26 -3.04002 0.00056 0.00000 0.03075 0.03001 -3.01001 D27 -1.81137 -0.00028 0.00000 -0.05828 -0.05907 -1.87044 D28 -0.22794 0.00000 0.00000 -0.00278 -0.00289 -0.23083 D29 1.85282 0.00035 0.00000 -0.00963 -0.00945 1.84337 D30 -2.41271 0.00026 0.00000 -0.01553 -0.01527 -2.42798 D31 1.95279 -0.00008 0.00000 -0.01827 -0.01871 1.93408 D32 -2.24963 0.00027 0.00000 -0.02512 -0.02527 -2.27490 D33 -0.23198 0.00019 0.00000 -0.03102 -0.03109 -0.26307 D34 -2.32119 -0.00052 0.00000 -0.02224 -0.02262 -2.34381 D35 -0.24043 -0.00016 0.00000 -0.02909 -0.02918 -0.26961 D36 1.77722 -0.00025 0.00000 -0.03499 -0.03500 1.74223 D37 0.98117 0.00028 0.00000 -0.08281 -0.08349 0.89768 D38 -0.91654 0.00030 0.00000 -0.07681 -0.07715 -0.99370 D39 -3.04757 -0.00019 0.00000 -0.09253 -0.09236 -3.13993 D40 -1.15784 0.00147 0.00000 -0.08531 -0.08552 -1.24336 D41 -3.05555 0.00149 0.00000 -0.07931 -0.07919 -3.13474 D42 1.09661 0.00100 0.00000 -0.09503 -0.09439 1.00221 D43 2.90895 0.00027 0.00000 -0.06333 -0.06406 2.84489 D44 1.01123 0.00028 0.00000 -0.05732 -0.05773 0.95350 D45 -1.11979 -0.00021 0.00000 -0.07304 -0.07293 -1.19272 D46 -0.91734 -0.00007 0.00000 -0.02364 -0.02278 -0.94013 D47 -2.94698 0.00041 0.00000 -0.01618 -0.01572 -2.96270 D48 1.22976 -0.00002 0.00000 -0.01458 -0.01418 1.21558 D49 0.93454 -0.00025 0.00000 0.00480 0.00500 0.93954 D50 -1.09510 0.00023 0.00000 0.01226 0.01207 -1.08303 D51 3.08164 -0.00020 0.00000 0.01385 0.01360 3.09525 D52 -2.12288 -0.00065 0.00000 -0.06998 -0.06948 -2.19236 D53 2.13066 -0.00017 0.00000 -0.06252 -0.06241 2.06825 D54 0.02421 -0.00060 0.00000 -0.06092 -0.06087 -0.03666 D55 1.37776 -0.00089 0.00000 -0.02860 -0.02968 1.34808 D56 -0.79591 0.00004 0.00000 -0.03172 -0.03249 -0.82840 D57 -2.90426 -0.00050 0.00000 -0.03028 -0.03112 -2.93538 D58 -0.74025 -0.00068 0.00000 -0.04010 -0.04021 -0.78046 D59 -2.91392 0.00024 0.00000 -0.04323 -0.04302 -2.95693 D60 1.26091 -0.00030 0.00000 -0.04178 -0.04165 1.21927 D61 2.31608 -0.00037 0.00000 0.03520 0.03519 2.35128 D62 0.14242 0.00055 0.00000 0.03208 0.03238 0.17480 D63 -1.96594 0.00001 0.00000 0.03353 0.03376 -1.93218 D64 1.16682 0.00074 0.00000 -0.10707 -0.10631 1.06051 D65 3.06164 -0.00024 0.00000 -0.09934 -0.09890 2.96273 D66 -1.06328 -0.00023 0.00000 -0.13379 -0.13448 -1.19776 D67 -0.99237 0.00070 0.00000 -0.11778 -0.11617 -1.10855 D68 0.90245 -0.00029 0.00000 -0.11005 -0.10877 0.79368 D69 3.06071 -0.00028 0.00000 -0.14450 -0.14435 2.91637 D70 -2.94311 -0.00049 0.00000 -0.13961 -0.14011 -3.08322 D71 -1.04829 -0.00147 0.00000 -0.13189 -0.13270 -1.18099 D72 1.10998 -0.00146 0.00000 -0.16633 -0.16828 0.94170 D73 -0.01773 0.00021 0.00000 0.09529 0.09480 0.07706 D74 1.65026 0.00137 0.00000 0.06679 0.06698 1.71724 D75 -1.57765 0.00078 0.00000 0.04374 0.04447 -1.53318 D76 -1.67334 -0.00060 0.00000 0.06874 0.06805 -1.60528 D77 -0.00534 0.00057 0.00000 0.04023 0.04024 0.03490 D78 3.04994 -0.00002 0.00000 0.01718 0.01772 3.06766 D79 1.55332 -0.00044 0.00000 0.01433 0.01240 1.56573 D80 -3.06187 0.00072 0.00000 -0.01418 -0.01541 -3.07728 D81 -0.00659 0.00013 0.00000 -0.03723 -0.03793 -0.04452 D82 -1.87144 -0.00069 0.00000 -0.03500 -0.03290 -1.90433 D83 1.21538 0.00082 0.00000 0.00456 0.00757 1.22295 D84 -0.00088 -0.00062 0.00000 -0.03604 -0.03568 -0.03656 D85 3.08593 0.00089 0.00000 0.00353 0.00479 3.09072 D86 3.06190 -0.00070 0.00000 0.01875 0.01732 3.07922 D87 -0.13447 0.00080 0.00000 0.05832 0.05779 -0.07668 D88 1.81330 0.00030 0.00000 -0.02778 -0.03020 1.78310 D89 -1.34879 0.00061 0.00000 0.00843 0.00620 -1.34260 D90 0.00984 -0.00035 0.00000 -0.03161 -0.03193 -0.02209 D91 3.13094 -0.00004 0.00000 0.00461 0.00446 3.13540 D92 -3.05372 0.00024 0.00000 -0.00921 -0.00953 -3.06325 D93 0.06738 0.00054 0.00000 0.02701 0.02686 0.09424 D94 0.00704 0.00039 0.00000 0.01571 0.01498 0.02203 D95 -3.08620 -0.00170 0.00000 -0.02789 -0.02282 -3.10902 D96 -0.01031 -0.00003 0.00000 0.00836 0.00925 -0.00106 D97 -3.13656 -0.00015 0.00000 -0.01670 -0.01966 3.12696 Item Value Threshold Converged? Maximum Force 0.013591 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.447231 0.001800 NO RMS Displacement 0.076699 0.001200 NO Predicted change in Energy=-5.173443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386361 -0.491991 2.390653 2 6 0 2.928791 -0.993924 -0.009186 3 6 0 2.444360 1.361154 0.692443 4 6 0 2.180361 -1.265798 1.192742 5 6 0 -0.310035 -0.330553 0.802234 6 6 0 -0.181675 1.011954 0.648868 7 6 0 3.230942 0.542377 -0.198035 8 6 0 2.497017 1.068785 2.102476 9 6 0 -0.356491 -0.941020 -0.544957 10 8 0 -0.299937 0.090746 -1.512564 11 6 0 -0.190924 1.313089 -0.824545 12 8 0 -0.110042 2.357332 -1.448645 13 8 0 -0.416405 -2.060388 -1.023956 14 1 0 3.373521 -0.744160 2.867008 15 1 0 1.574682 -0.670045 3.141675 16 1 0 2.393038 -1.394942 -0.910440 17 1 0 3.945687 -1.475686 0.019015 18 1 0 1.823924 2.170554 0.292755 19 1 0 1.342160 -1.972825 1.132193 20 1 0 -0.399833 -0.943933 1.696991 21 1 0 -0.177004 1.792485 1.409563 22 1 0 4.324121 0.652734 0.050758 23 1 0 3.094206 0.808281 -1.276149 24 1 0 1.725226 1.617797 2.696383 25 1 0 3.505911 1.339947 2.523290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.511054 0.000000 3 C 2.514245 2.504666 0.000000 4 C 1.440904 1.441768 2.687169 0.000000 5 C 3.133639 3.404183 3.234288 2.688728 0.000000 6 C 3.448256 3.759200 2.649509 3.326135 1.357322 7 C 2.912823 1.577080 1.442934 2.511470 3.781674 8 C 1.591009 2.983339 1.440987 2.525503 3.395338 9 C 4.042607 3.329104 3.830918 3.092038 1.479780 10 O 4.773979 3.723082 3.742613 3.912898 2.352845 11 C 4.498690 3.964813 3.041099 4.042661 2.315633 12 O 5.393595 4.747364 3.478735 5.034873 3.511577 13 O 4.687742 3.654783 4.778803 3.505470 2.517660 14 H 1.124717 2.921072 3.166137 2.121062 4.242989 15 H 1.120071 3.444769 3.298613 2.126055 3.023310 16 H 3.422364 1.122544 3.188720 2.117849 3.372355 17 H 3.003967 1.125596 3.279505 2.130273 4.476152 18 H 3.436081 3.365386 1.095362 3.570090 3.326993 19 H 2.206116 2.185954 3.538876 1.098242 2.352803 20 H 2.906595 3.740759 3.796311 2.648635 1.088527 21 H 3.571023 4.407141 2.751700 3.867465 2.212202 22 H 3.246600 2.159171 2.108820 3.095254 4.796558 23 H 3.954388 2.209185 2.145536 3.351468 4.147948 24 H 2.231989 3.948387 2.144480 3.283779 3.395019 25 H 2.151041 3.491913 2.116445 3.212063 4.507111 6 7 8 9 10 6 C 0.000000 7 C 3.547351 0.000000 8 C 3.048212 2.471457 0.000000 9 C 2.295624 3.897499 4.380722 0.000000 10 O 2.352531 3.794609 4.674187 1.415628 0.000000 11 C 1.503900 3.563099 3.981478 2.277409 1.406903 12 O 2.492936 4.002531 4.589942 3.428777 2.275424 13 O 3.506099 4.556278 5.296634 1.219022 2.209000 14 H 4.543512 3.327161 2.153959 5.058978 5.776852 15 H 3.482527 3.920054 2.225796 4.170625 5.074932 16 H 3.854055 2.227737 3.893382 2.810611 3.133997 17 H 4.860060 2.151871 3.593575 4.371804 4.777527 18 H 2.343415 2.207155 2.223070 3.890741 3.477867 19 H 3.385939 3.415150 3.395075 2.600552 3.734910 20 H 2.229720 4.356922 3.550661 2.242369 3.373690 21 H 1.089911 3.970042 2.855567 3.365177 3.383763 22 H 4.559492 1.126551 2.778660 4.980267 4.913421 23 H 3.805072 1.118808 3.440872 3.937259 3.477204 24 H 2.862801 3.435311 1.117946 4.624648 4.914102 25 H 4.149617 2.849094 1.126268 5.434620 5.686219 11 12 13 14 15 11 C 0.000000 12 O 1.219214 0.000000 13 O 3.386880 4.448648 0.000000 14 H 5.528573 6.354473 5.588882 0.000000 15 H 4.772954 5.751029 4.821822 1.821196 0.000000 16 H 3.744019 4.542536 2.889407 3.956511 4.197001 17 H 5.059685 5.770181 4.522998 2.995592 4.002714 18 H 2.458296 2.609135 4.965247 4.186119 4.030815 19 H 4.120244 5.245939 2.783739 2.940345 2.406100 20 H 3.390566 4.569174 2.941140 3.955636 2.461877 21 H 2.285006 2.914256 4.563328 4.600538 3.483198 22 H 4.646273 4.981532 5.566743 3.284238 4.343146 23 H 3.354230 3.563217 4.540622 4.433266 4.900160 24 H 4.020126 4.593079 5.653012 2.885278 2.335630 25 H 4.987516 5.466850 6.287272 2.116405 2.855190 16 17 18 19 20 16 H 0.000000 17 H 1.811387 0.000000 18 H 3.805829 4.227514 0.000000 19 H 2.368680 2.874833 4.254920 0.000000 20 H 3.847367 4.688487 4.076396 2.100513 0.000000 21 H 4.706084 5.441612 2.322479 4.069688 2.760480 22 H 2.974215 2.162033 2.934847 4.117664 5.251206 23 H 2.340848 2.760249 2.435337 4.074841 4.911021 24 H 4.746761 4.654931 2.468341 3.935225 3.475214 25 H 4.528642 3.793755 2.914494 4.194213 4.599316 21 22 23 24 25 21 H 0.000000 22 H 4.837924 0.000000 23 H 4.345403 1.815921 0.000000 24 H 2.303237 3.832092 4.279069 0.000000 25 H 3.874150 2.693537 3.858485 1.810525 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367810 -0.572817 0.916386 2 6 0 1.363747 -0.924991 -1.358086 3 6 0 1.278168 1.341587 -0.295705 4 6 0 1.518014 -1.316049 0.021033 5 6 0 -0.742088 -0.617155 1.298821 6 6 0 -0.807566 0.736407 1.221979 7 6 0 1.403574 0.639832 -1.550245 8 6 0 2.194268 1.001268 0.763251 9 6 0 -1.565457 -1.176393 0.203801 10 8 0 -2.166384 -0.107262 -0.503198 11 6 0 -1.728376 1.092198 0.087414 12 8 0 -2.101621 2.162787 -0.360929 13 8 0 -1.843016 -2.276730 -0.241434 14 1 0 3.452931 -0.744470 0.675478 15 1 0 2.192374 -0.859312 1.984891 16 1 0 0.413093 -1.341679 -1.785560 17 1 0 2.212189 -1.304576 -1.992932 18 1 0 0.499371 2.100597 -0.164563 19 1 0 0.856576 -2.099598 0.414333 20 1 0 -0.234790 -1.270723 2.006201 21 1 0 -0.383642 1.483413 1.892931 22 1 0 2.414170 0.847981 -2.002449 23 1 0 0.624442 0.932619 -2.297882 24 1 0 1.914838 1.447775 1.749330 25 1 0 3.234047 1.354292 0.512823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1390139 0.7354357 0.6040608 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.6724342103 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999382 0.033745 -0.007054 -0.006898 Ang= 4.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.462839949074E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.002325388 -0.002172800 -0.001471349 2 6 0.002659891 -0.001788764 0.001282761 3 6 0.000382378 0.001530655 0.001136424 4 6 -0.005896954 0.005064854 0.000011282 5 6 0.002440288 -0.002673970 0.002727608 6 6 -0.003079156 0.001179932 -0.002442117 7 6 0.000482396 0.001227121 0.000627275 8 6 0.002408873 -0.001422882 -0.000686039 9 6 -0.001518768 -0.001905175 -0.013911350 10 8 0.000448316 0.011381550 -0.001683352 11 6 0.001078544 -0.002052393 0.010387559 12 8 -0.001322275 -0.005659641 -0.004082432 13 8 -0.000441494 -0.003833721 0.005318251 14 1 -0.000335637 -0.000434153 0.000237956 15 1 0.001031050 0.000030136 0.000249116 16 1 0.000181520 0.000007609 -0.000250923 17 1 -0.000154283 0.000650456 0.000418690 18 1 0.000514747 0.000110294 0.000573719 19 1 0.001872670 -0.001749741 0.000842911 20 1 -0.001910788 0.002186421 0.002738957 21 1 0.000747840 0.000622358 -0.001103424 22 1 -0.000042859 -0.000659026 -0.000203746 23 1 -0.000993117 0.000321323 0.000302340 24 1 -0.000760753 -0.000049238 -0.000984115 25 1 -0.000117820 0.000088795 -0.000036001 ------------------------------------------------------------------- Cartesian Forces: Max 0.013911350 RMS 0.003069387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009572287 RMS 0.001552433 Search for a saddle point. Step number 32 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03471 -0.00167 0.00098 0.00574 0.00695 Eigenvalues --- 0.01083 0.01174 0.01323 0.01704 0.01791 Eigenvalues --- 0.02445 0.02680 0.02971 0.03081 0.03210 Eigenvalues --- 0.03563 0.03612 0.03739 0.03910 0.03987 Eigenvalues --- 0.04050 0.04167 0.04210 0.04294 0.04666 Eigenvalues --- 0.04978 0.05631 0.06175 0.06680 0.07038 Eigenvalues --- 0.07259 0.07787 0.08181 0.08455 0.09189 Eigenvalues --- 0.09555 0.11245 0.11539 0.12060 0.14529 Eigenvalues --- 0.14959 0.16197 0.20112 0.25798 0.28786 Eigenvalues --- 0.31159 0.34706 0.35176 0.36040 0.36567 Eigenvalues --- 0.37322 0.37618 0.37965 0.38048 0.38286 Eigenvalues --- 0.38993 0.39454 0.39902 0.40954 0.42311 Eigenvalues --- 0.43090 0.44186 0.45644 0.49017 0.49774 Eigenvalues --- 0.70337 0.95983 1.29044 1.31890 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D63 1 0.59843 0.50789 0.12813 0.12443 -0.12044 A20 D78 D62 D92 D80 1 -0.11588 0.11442 -0.11077 -0.11007 -0.10968 RFO step: Lambda0=1.267684714D-07 Lambda=-3.43771873D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07811805 RMS(Int)= 0.00281679 Iteration 2 RMS(Cart)= 0.00358283 RMS(Int)= 0.00082895 Iteration 3 RMS(Cart)= 0.00000677 RMS(Int)= 0.00082894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72291 -0.00173 0.00000 -0.02166 -0.02157 2.70135 R2 3.00657 0.00018 0.00000 -0.00557 -0.00508 3.00149 R3 2.12541 -0.00010 0.00000 -0.00055 -0.00055 2.12486 R4 2.11663 -0.00058 0.00000 0.00114 0.00114 2.11777 R5 2.72455 0.00005 0.00000 0.00911 0.00943 2.73398 R6 2.98025 0.00018 0.00000 -0.00628 -0.00599 2.97426 R7 2.12130 0.00011 0.00000 0.00036 0.00036 2.12166 R8 2.12707 -0.00041 0.00000 -0.00176 -0.00176 2.12531 R9 5.00685 0.00204 0.00000 0.14209 0.14176 5.14861 R10 2.72675 -0.00113 0.00000 -0.00060 -0.00065 2.72610 R11 2.72307 -0.00123 0.00000 0.00174 0.00200 2.72508 R12 2.06994 -0.00042 0.00000 -0.00053 -0.00053 2.06940 R13 5.08096 0.00166 0.00000 -0.01631 -0.01643 5.06453 R14 2.07538 -0.00035 0.00000 0.00214 0.00214 2.07751 R15 2.56497 0.00086 0.00000 0.01268 0.01178 2.57674 R16 2.79638 0.00724 0.00000 0.03454 0.03425 2.83063 R17 2.05702 0.00118 0.00000 0.00453 0.00453 2.06155 R18 2.84196 -0.00391 0.00000 -0.03488 -0.03476 2.80720 R19 2.05963 -0.00032 0.00000 -0.00153 -0.00153 2.05810 R20 2.12887 -0.00015 0.00000 0.00019 0.00019 2.12906 R21 2.11424 -0.00009 0.00000 0.00058 0.00058 2.11482 R22 2.11261 -0.00002 0.00000 -0.00057 -0.00057 2.11204 R23 2.12834 -0.00010 0.00000 -0.00137 -0.00137 2.12697 R24 2.67515 0.00316 0.00000 -0.00993 -0.00986 2.66529 R25 2.30362 0.00145 0.00000 -0.00061 -0.00061 2.30301 R26 2.65866 -0.00409 0.00000 0.01508 0.01539 2.67405 R27 2.30398 -0.00285 0.00000 -0.00072 -0.00072 2.30326 A1 1.96729 -0.00006 0.00000 0.00503 0.00331 1.97059 A2 1.93605 0.00013 0.00000 0.01781 0.01820 1.95425 A3 1.94815 0.00005 0.00000 -0.00750 -0.00708 1.94108 A4 1.80865 0.00033 0.00000 0.00692 0.00737 1.81602 A5 1.90477 -0.00007 0.00000 -0.00391 -0.00349 1.90128 A6 1.89274 -0.00038 0.00000 -0.01841 -0.01858 1.87416 A7 1.96381 0.00000 0.00000 -0.00067 -0.00176 1.96205 A8 1.93285 -0.00007 0.00000 0.00370 0.00406 1.93691 A9 1.94699 0.00025 0.00000 0.00084 0.00104 1.94803 A10 1.92123 -0.00011 0.00000 -0.00998 -0.00995 1.91128 A11 1.82023 -0.00020 0.00000 0.00650 0.00718 1.82740 A12 1.87380 0.00012 0.00000 -0.00048 -0.00064 1.87317 A13 2.04357 -0.00030 0.00000 -0.02481 -0.02521 2.01836 A14 1.59637 0.00095 0.00000 -0.00660 -0.00701 1.58936 A15 1.08149 0.00008 0.00000 0.00137 0.00202 1.08351 A16 2.05875 -0.00112 0.00000 0.00704 0.00643 2.06519 A17 2.09773 0.00015 0.00000 -0.00922 -0.00928 2.08845 A18 2.12666 0.00097 0.00000 0.00188 0.00201 2.12867 A19 2.11482 -0.00101 0.00000 0.01203 0.01126 2.12608 A20 1.63721 0.00152 0.00000 0.02159 0.02109 1.65830 A21 2.09518 0.00084 0.00000 -0.02016 -0.01979 2.07539 A22 1.86936 -0.00003 0.00000 0.01353 0.01262 1.88198 A23 2.06193 0.00041 0.00000 0.01346 0.01317 2.07510 A24 1.05756 0.00027 0.00000 -0.01256 -0.01150 1.04606 A25 1.84716 -0.00060 0.00000 -0.02354 -0.02679 1.82038 A26 1.58860 0.00143 0.00000 0.08792 0.08842 1.67702 A27 1.32948 0.00061 0.00000 0.00350 0.00380 1.33328 A28 1.88403 -0.00038 0.00000 -0.00256 -0.00193 1.88210 A29 2.28899 -0.00154 0.00000 -0.04352 -0.04439 2.24460 A30 2.10980 0.00188 0.00000 0.04452 0.04301 2.15281 A31 1.79490 0.00033 0.00000 0.00378 0.00087 1.79577 A32 1.56661 0.00080 0.00000 -0.01774 -0.01597 1.55065 A33 1.46046 -0.00073 0.00000 -0.01910 -0.01841 1.44205 A34 1.88406 -0.00072 0.00000 -0.00423 -0.00449 1.87957 A35 2.25218 0.00058 0.00000 0.00972 0.00955 2.26173 A36 2.14174 0.00012 0.00000 -0.00177 -0.00196 2.13977 A37 1.95458 0.00031 0.00000 0.00516 0.00346 1.95803 A38 1.82853 -0.00048 0.00000 -0.00153 -0.00097 1.82756 A39 1.90022 0.00013 0.00000 0.00079 0.00127 1.90149 A40 1.91463 0.00026 0.00000 0.00863 0.00908 1.92372 A41 1.97491 -0.00052 0.00000 -0.01281 -0.01234 1.96256 A42 1.88402 0.00030 0.00000 0.00051 0.00028 1.88430 A43 1.95383 0.00062 0.00000 -0.00395 -0.00545 1.94838 A44 1.91507 -0.00024 0.00000 -0.00661 -0.00647 1.90861 A45 1.80371 0.00017 0.00000 0.01200 0.01277 1.81648 A46 1.97683 -0.00059 0.00000 -0.00391 -0.00342 1.97341 A47 1.92783 -0.00028 0.00000 -0.00679 -0.00653 1.92130 A48 1.87726 0.00038 0.00000 0.01123 0.01101 1.88827 A49 1.89689 -0.00286 0.00000 -0.00573 -0.00615 1.89074 A50 2.40103 -0.00594 0.00000 -0.07460 -0.07439 2.32664 A51 1.98520 0.00880 0.00000 0.08029 0.08050 2.06570 A52 1.87765 -0.00029 0.00000 -0.00661 -0.00645 1.87121 A53 1.88139 0.00426 0.00000 0.01909 0.01898 1.90038 A54 2.30851 0.00532 0.00000 0.07050 0.07007 2.37858 A55 2.09318 -0.00957 0.00000 -0.08898 -0.08928 2.00390 D1 0.76020 0.00099 0.00000 -0.05288 -0.05312 0.70708 D2 -1.20555 0.00033 0.00000 -0.08794 -0.08736 -1.29290 D3 -2.21775 -0.00073 0.00000 -0.09253 -0.09198 -2.30973 D4 -1.25905 0.00054 0.00000 -0.07625 -0.07667 -1.33571 D5 3.05839 -0.00013 0.00000 -0.11130 -0.11090 2.94749 D6 2.04619 -0.00118 0.00000 -0.11590 -0.11553 1.93066 D7 2.91121 0.00089 0.00000 -0.05998 -0.06061 2.85060 D8 0.94546 0.00023 0.00000 -0.09503 -0.09484 0.85062 D9 -0.06674 -0.00082 0.00000 -0.09963 -0.09947 -0.16621 D10 -0.05888 -0.00025 0.00000 0.09726 0.09708 0.03820 D11 2.15149 -0.00073 0.00000 0.08409 0.08373 2.23522 D12 -2.13357 -0.00032 0.00000 0.10016 0.10000 -2.03357 D13 2.03545 0.00008 0.00000 0.12562 0.12559 2.16104 D14 -2.03737 -0.00041 0.00000 0.11246 0.11224 -1.92513 D15 -0.03924 0.00001 0.00000 0.12853 0.12851 0.08927 D16 -2.23384 -0.00022 0.00000 0.10634 0.10650 -2.12734 D17 -0.02348 -0.00070 0.00000 0.09317 0.09315 0.06967 D18 1.97465 -0.00029 0.00000 0.10924 0.10942 2.08407 D19 -0.60701 -0.00118 0.00000 -0.04655 -0.04679 -0.65380 D20 1.23440 0.00022 0.00000 -0.00371 -0.00477 1.22964 D21 2.37397 0.00054 0.00000 -0.01070 -0.01094 2.36304 D22 -2.76547 -0.00099 0.00000 -0.03579 -0.03556 -2.80103 D23 -0.92406 0.00041 0.00000 0.00705 0.00647 -0.91759 D24 0.21551 0.00074 0.00000 0.00006 0.00030 0.21581 D25 1.43176 -0.00127 0.00000 -0.03821 -0.03817 1.39359 D26 -3.01001 0.00014 0.00000 0.00463 0.00385 -3.00616 D27 -1.87044 0.00046 0.00000 -0.00236 -0.00232 -1.87276 D28 -0.23083 0.00024 0.00000 0.09064 0.09061 -0.14021 D29 1.84337 0.00044 0.00000 0.10276 0.10276 1.94613 D30 -2.42798 0.00060 0.00000 0.10293 0.10316 -2.32482 D31 1.93408 0.00007 0.00000 0.08751 0.08725 2.02133 D32 -2.27490 0.00027 0.00000 0.09963 0.09939 -2.17551 D33 -0.26307 0.00043 0.00000 0.09980 0.09980 -0.16327 D34 -2.34381 0.00006 0.00000 0.08585 0.08573 -2.25808 D35 -0.26961 0.00026 0.00000 0.09796 0.09787 -0.17174 D36 1.74223 0.00042 0.00000 0.09814 0.09827 1.84050 D37 0.89768 -0.00013 0.00000 -0.10908 -0.10939 0.78829 D38 -0.99370 0.00040 0.00000 -0.10077 -0.10106 -1.09476 D39 -3.13993 0.00033 0.00000 -0.10284 -0.10319 3.04007 D40 -1.24336 0.00070 0.00000 -0.10437 -0.10406 -1.34742 D41 -3.13474 0.00123 0.00000 -0.09605 -0.09572 3.05272 D42 1.00221 0.00116 0.00000 -0.09813 -0.09785 0.90437 D43 2.84489 0.00018 0.00000 -0.11034 -0.11021 2.73468 D44 0.95350 0.00071 0.00000 -0.10202 -0.10187 0.85163 D45 -1.19272 0.00064 0.00000 -0.10409 -0.10400 -1.29672 D46 -0.94013 -0.00012 0.00000 -0.02614 -0.02529 -0.96542 D47 -2.96270 0.00012 0.00000 -0.03269 -0.03189 -2.99459 D48 1.21558 -0.00010 0.00000 -0.03089 -0.03036 1.18522 D49 0.93954 0.00014 0.00000 -0.04785 -0.04813 0.89142 D50 -1.08303 0.00038 0.00000 -0.05440 -0.05473 -1.13776 D51 3.09525 0.00016 0.00000 -0.05260 -0.05319 3.04206 D52 -2.19236 -0.00013 0.00000 -0.01358 -0.01355 -2.20591 D53 2.06825 0.00011 0.00000 -0.02014 -0.02015 2.04810 D54 -0.03666 -0.00011 0.00000 -0.01833 -0.01861 -0.05527 D55 1.34808 -0.00056 0.00000 -0.08521 -0.08616 1.26192 D56 -0.82840 -0.00028 0.00000 -0.07008 -0.07056 -0.89896 D57 -2.93538 -0.00016 0.00000 -0.07695 -0.07768 -3.01306 D58 -0.78046 -0.00041 0.00000 -0.05404 -0.05401 -0.83447 D59 -2.95693 -0.00012 0.00000 -0.03891 -0.03842 -2.99535 D60 1.21927 0.00000 0.00000 -0.04578 -0.04553 1.17373 D61 2.35128 -0.00013 0.00000 -0.08897 -0.08949 2.26178 D62 0.17480 0.00015 0.00000 -0.07384 -0.07390 0.10090 D63 -1.93218 0.00027 0.00000 -0.08071 -0.08101 -2.01320 D64 1.06051 -0.00057 0.00000 -0.10400 -0.10440 0.95610 D65 2.96273 -0.00060 0.00000 -0.08250 -0.08353 2.87920 D66 -1.19776 0.00087 0.00000 -0.06119 -0.06144 -1.25920 D67 -1.10855 -0.00010 0.00000 -0.13000 -0.12994 -1.23849 D68 0.79368 -0.00013 0.00000 -0.10851 -0.10906 0.68461 D69 2.91637 0.00135 0.00000 -0.08720 -0.08697 2.82939 D70 -3.08322 -0.00061 0.00000 -0.13781 -0.13791 3.06205 D71 -1.18099 -0.00064 0.00000 -0.11632 -0.11704 -1.29803 D72 0.94170 0.00084 0.00000 -0.09500 -0.09495 0.84675 D73 0.07706 0.00014 0.00000 0.10692 0.10517 0.18223 D74 1.71724 0.00093 0.00000 0.08797 0.08711 1.80435 D75 -1.53318 0.00068 0.00000 0.12639 0.12629 -1.40689 D76 -1.60528 -0.00110 0.00000 0.01951 0.01847 -1.58681 D77 0.03490 -0.00031 0.00000 0.00056 0.00041 0.03531 D78 3.06766 -0.00055 0.00000 0.03898 0.03959 3.10725 D79 1.56573 0.00012 0.00000 0.08228 0.07990 1.64563 D80 -3.07728 0.00091 0.00000 0.06333 0.06184 -3.01544 D81 -0.04452 0.00067 0.00000 0.10175 0.10102 0.05650 D82 -1.90433 0.00048 0.00000 -0.00624 -0.00370 -1.90803 D83 1.22295 0.00062 0.00000 -0.00831 -0.00591 1.21704 D84 -0.03656 0.00029 0.00000 -0.00117 -0.00096 -0.03752 D85 3.09072 0.00042 0.00000 -0.00325 -0.00317 3.08755 D86 3.07922 -0.00084 0.00000 -0.05791 -0.06012 3.01910 D87 -0.07668 -0.00071 0.00000 -0.05998 -0.06234 -0.13902 D88 1.78310 0.00076 0.00000 -0.00223 -0.00456 1.77854 D89 -1.34260 0.00006 0.00000 -0.04815 -0.05065 -1.39325 D90 -0.02209 0.00021 0.00000 0.00000 0.00004 -0.02205 D91 3.13540 -0.00050 0.00000 -0.04592 -0.04605 3.08935 D92 -3.06325 0.00039 0.00000 -0.03635 -0.03668 -3.09993 D93 0.09424 -0.00031 0.00000 -0.08227 -0.08277 0.01147 D94 0.02203 -0.00013 0.00000 0.00122 0.00101 0.02304 D95 -3.10902 -0.00011 0.00000 0.00398 0.00413 -3.10489 D96 -0.00106 -0.00008 0.00000 -0.00089 -0.00080 -0.00186 D97 3.12696 0.00066 0.00000 0.03989 0.03576 -3.12046 Item Value Threshold Converged? Maximum Force 0.009572 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.249686 0.001800 NO RMS Displacement 0.078178 0.001200 NO Predicted change in Energy=-2.593058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354787 -0.443829 2.408899 2 6 0 2.974151 -1.015670 0.041096 3 6 0 2.487094 1.359195 0.670304 4 6 0 2.186900 -1.240483 1.233909 5 6 0 -0.310550 -0.403851 0.738575 6 6 0 -0.207199 0.954921 0.690253 7 6 0 3.238756 0.513001 -0.224140 8 6 0 2.563946 1.097251 2.086277 9 6 0 -0.371079 -0.909762 -0.670008 10 8 0 -0.349942 0.199372 -1.541002 11 6 0 -0.248334 1.360269 -0.738289 12 8 0 -0.242170 2.410689 -1.356459 13 8 0 -0.416093 -2.026504 -1.155894 14 1 0 3.278188 -0.730321 2.982997 15 1 0 1.481497 -0.554931 3.102394 16 1 0 2.480743 -1.472306 -0.858109 17 1 0 3.998487 -1.471658 0.128746 18 1 0 1.847233 2.147774 0.260522 19 1 0 1.360674 -1.964752 1.196409 20 1 0 -0.423918 -1.047247 1.612251 21 1 0 -0.168179 1.677381 1.504300 22 1 0 4.343809 0.646539 -0.049883 23 1 0 3.029616 0.736566 -1.300567 24 1 0 1.838674 1.702502 2.683590 25 1 0 3.600875 1.317823 2.464400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.513386 0.000000 3 C 2.508210 2.504618 0.000000 4 C 1.429491 1.446758 2.676956 0.000000 5 C 3.145728 3.413219 3.307537 2.680031 0.000000 6 C 3.387332 3.798108 2.724527 3.293490 1.363554 7 C 2.937656 1.573912 1.442592 2.511377 3.790121 8 C 1.588319 2.969086 1.442048 2.516683 3.511742 9 C 4.138491 3.421615 3.887641 3.205860 1.497904 10 O 4.830216 3.876720 3.779396 4.026026 2.358368 11 C 4.464953 4.078840 3.076800 4.072327 2.301547 12 O 5.391695 4.902837 3.558411 5.093275 3.509341 13 O 4.784390 3.734746 4.819383 3.620023 2.496629 14 H 1.124427 2.971304 3.215658 2.123789 4.245357 15 H 1.120675 3.436836 3.254253 2.111589 2.970168 16 H 3.427386 1.122737 3.217683 2.125236 3.388556 17 H 2.992872 1.124666 3.254431 2.134637 4.481061 18 H 3.404342 3.365334 1.095080 3.541630 3.375700 19 H 2.184400 2.199731 3.548835 1.099374 2.332170 20 H 2.952958 3.743848 3.892585 2.645157 1.090926 21 H 3.418068 4.389502 2.801297 3.759447 2.222191 22 H 3.345254 2.155732 2.115168 3.140260 4.836119 23 H 3.950806 2.207593 2.136897 3.323020 4.076194 24 H 2.224536 3.957340 2.142809 3.299090 3.583151 25 H 2.158526 3.422042 2.112108 3.171492 4.608891 6 7 8 9 10 6 C 0.000000 7 C 3.592495 0.000000 8 C 3.106185 2.476842 0.000000 9 C 2.313917 3.905632 4.498842 0.000000 10 O 2.360027 3.835524 4.738574 1.410409 0.000000 11 C 1.485507 3.625192 3.994530 2.274372 1.415046 12 O 2.511874 4.123132 4.631613 3.393114 2.221619 13 O 3.512946 4.546996 5.399088 1.218698 2.259913 14 H 4.499404 3.439932 2.157375 5.166604 5.873178 15 H 3.309043 3.910788 2.221236 4.217696 5.048194 16 H 3.938768 2.217644 3.908831 2.912855 3.357622 17 H 4.887880 2.154203 3.533996 4.477370 4.948660 18 H 2.414179 2.200845 2.225008 3.890414 3.445190 19 H 3.352449 3.418247 3.408165 2.755991 3.886265 20 H 2.214887 4.384277 3.708220 2.287007 3.391538 21 H 1.089102 3.993807 2.853026 3.385571 3.389898 22 H 4.621101 1.126649 2.816777 5.003678 4.945169 23 H 3.806312 1.119114 3.437682 3.830499 3.430423 24 H 2.952603 3.439482 1.117645 4.790986 4.989651 25 H 4.216719 2.829684 1.125545 5.528387 5.736125 11 12 13 14 15 11 C 0.000000 12 O 1.218833 0.000000 13 O 3.416543 4.445127 0.000000 14 H 5.536686 6.410128 5.697212 0.000000 15 H 4.627218 5.625593 4.888700 1.809175 0.000000 16 H 3.935187 4.768674 2.964367 3.992563 4.186365 17 H 5.177553 5.938150 4.631056 3.035648 4.002275 18 H 2.451365 2.655062 4.955147 4.212236 3.938859 19 H 4.169860 5.313260 2.948567 2.896994 2.373810 20 H 3.369273 4.561095 2.936262 3.960426 2.468503 21 H 2.266316 2.954176 4.566931 4.456571 3.202898 22 H 4.697988 5.084345 5.570017 3.497092 4.424162 23 H 3.383802 3.675649 4.419094 4.534585 4.842592 24 H 4.022683 4.599286 5.807848 2.842617 2.323569 25 H 5.007537 5.528319 6.358229 2.137280 2.899311 16 17 18 19 20 16 H 0.000000 17 H 1.810368 0.000000 18 H 3.841569 4.212547 0.000000 19 H 2.391256 2.888097 4.245645 0.000000 20 H 3.836718 4.683863 4.146499 2.049270 0.000000 21 H 4.745345 5.400899 2.414568 3.961985 2.738733 22 H 2.934919 2.153582 2.929667 4.155861 5.325675 23 H 2.318652 2.803195 2.413822 4.039477 4.857303 24 H 4.799509 4.611649 2.463656 3.986094 3.718630 25 H 4.480913 3.659860 2.936181 4.171523 4.745384 21 22 23 24 25 21 H 0.000000 22 H 4.882229 0.000000 23 H 4.356410 1.816430 0.000000 24 H 2.327835 3.855208 4.269061 0.000000 25 H 3.906001 2.706324 3.852164 1.816969 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356215 -0.473119 1.006355 2 6 0 1.463378 -1.028283 -1.276569 3 6 0 1.309717 1.315435 -0.406808 4 6 0 1.564980 -1.292135 0.142293 5 6 0 -0.774540 -0.630113 1.269652 6 6 0 -0.802858 0.731914 1.211704 7 6 0 1.423252 0.511656 -1.599335 8 6 0 2.236676 1.074855 0.671325 9 6 0 -1.637851 -1.154444 0.163539 10 8 0 -2.210512 -0.056057 -0.510893 11 6 0 -1.717502 1.117820 0.106609 12 8 0 -2.146821 2.159414 -0.358494 13 8 0 -1.898212 -2.276984 -0.233122 14 1 0 3.454511 -0.690793 0.902912 15 1 0 2.082650 -0.634789 2.081036 16 1 0 0.557597 -1.526819 -1.714244 17 1 0 2.360394 -1.413668 -1.834882 18 1 0 0.505984 2.054835 -0.326175 19 1 0 0.927075 -2.070469 0.584893 20 1 0 -0.301847 -1.269982 2.016144 21 1 0 -0.326587 1.464299 1.862028 22 1 0 2.401162 0.720798 -2.118267 23 1 0 0.596898 0.708832 -2.327811 24 1 0 1.980338 1.636737 1.602834 25 1 0 3.277383 1.368517 0.359007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1408425 0.7133891 0.5891853 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.6008821201 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.019390 0.003387 0.001042 Ang= 2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.496190531618E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.002690296 0.003500264 0.007545334 2 6 -0.001998571 -0.003378528 0.004750538 3 6 0.000615529 0.001041106 0.002570660 4 6 -0.002921736 -0.004133154 -0.010379692 5 6 -0.000890402 0.007717451 -0.000796963 6 6 -0.000680506 -0.007894962 -0.000326335 7 6 0.000876378 0.002424474 0.000256286 8 6 0.002084648 0.000621899 -0.004488401 9 6 -0.000014554 0.001694236 0.004936065 10 8 0.000372963 -0.006740420 0.004928625 11 6 -0.002300361 -0.000018053 -0.008508709 12 8 0.001182938 0.002908208 0.002667792 13 8 -0.000353847 0.002775918 -0.002712664 14 1 0.001065894 0.000374178 -0.000785942 15 1 -0.000030635 -0.000289139 0.001076395 16 1 0.000095855 -0.000542836 0.000601203 17 1 -0.000005556 0.000629887 0.000942207 18 1 -0.000659161 0.000030945 0.001355012 19 1 0.002367500 -0.001005719 -0.001985866 20 1 -0.000431870 -0.000169186 -0.001606785 21 1 0.000056226 0.000328860 -0.000128360 22 1 -0.000417362 -0.000151351 0.000016585 23 1 -0.000211249 0.000334368 -0.000172151 24 1 -0.000266864 0.000253987 -0.000432557 25 1 -0.000225552 -0.000312435 0.000677725 ------------------------------------------------------------------- Cartesian Forces: Max 0.010379692 RMS 0.002922131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007765129 RMS 0.001362961 Search for a saddle point. Step number 33 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 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 --- -0.03305 -0.00111 0.00115 0.00476 0.00691 Eigenvalues --- 0.01035 0.01192 0.01296 0.01713 0.01811 Eigenvalues --- 0.02443 0.02671 0.02981 0.03105 0.03250 Eigenvalues --- 0.03612 0.03632 0.03753 0.03890 0.03999 Eigenvalues --- 0.04062 0.04176 0.04230 0.04367 0.04699 Eigenvalues --- 0.04988 0.05626 0.06166 0.06678 0.07056 Eigenvalues --- 0.07268 0.07787 0.08151 0.08456 0.09197 Eigenvalues --- 0.09547 0.11247 0.11656 0.12640 0.14682 Eigenvalues --- 0.15123 0.16317 0.20123 0.25788 0.28811 Eigenvalues --- 0.31256 0.34877 0.35311 0.36093 0.36614 Eigenvalues --- 0.37321 0.37619 0.37982 0.38048 0.38290 Eigenvalues --- 0.39027 0.39492 0.39929 0.40983 0.42361 Eigenvalues --- 0.43125 0.44373 0.45661 0.49054 0.49894 Eigenvalues --- 0.70372 0.96160 1.29060 1.31895 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D78 1 0.61553 0.49809 0.15028 0.14469 0.12529 D3 D27 D21 D92 A20 1 0.12199 -0.12096 -0.11630 -0.11555 -0.11360 RFO step: Lambda0=2.431293575D-05 Lambda=-2.08820201D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09846929 RMS(Int)= 0.00373016 Iteration 2 RMS(Cart)= 0.00510385 RMS(Int)= 0.00119214 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00119212 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70135 0.00777 0.00000 0.00863 0.00819 2.70953 R2 3.00149 0.00031 0.00000 0.00485 0.00444 3.00593 R3 2.12486 0.00038 0.00000 0.00160 0.00160 2.12646 R4 2.11777 0.00072 0.00000 -0.00168 -0.00168 2.11609 R5 2.73398 -0.00559 0.00000 -0.00611 -0.00577 2.72821 R6 2.97426 0.00277 0.00000 -0.00351 -0.00268 2.97158 R7 2.12166 -0.00030 0.00000 -0.00195 -0.00195 2.11971 R8 2.12531 -0.00019 0.00000 0.00189 0.00189 2.12720 R9 5.14861 0.00134 0.00000 -0.00678 -0.00650 5.14211 R10 2.72610 -0.00056 0.00000 -0.00446 -0.00404 2.72206 R11 2.72508 -0.00282 0.00000 -0.00250 -0.00236 2.72272 R12 2.06940 -0.00010 0.00000 0.00118 0.00118 2.07058 R13 5.06453 0.00248 0.00000 -0.04048 -0.04102 5.02351 R14 2.07751 -0.00105 0.00000 -0.00397 -0.00397 2.07354 R15 2.57674 -0.00475 0.00000 -0.00511 -0.00573 2.57101 R16 2.83063 -0.00340 0.00000 -0.00466 -0.00495 2.82568 R17 2.06155 -0.00114 0.00000 -0.00176 -0.00176 2.05979 R18 2.80720 0.00279 0.00000 0.00962 0.00983 2.81703 R19 2.05810 0.00012 0.00000 0.00086 0.00086 2.05896 R20 2.12906 -0.00042 0.00000 -0.00106 -0.00106 2.12800 R21 2.11482 0.00027 0.00000 0.00007 0.00007 2.11489 R22 2.11204 0.00008 0.00000 0.00196 0.00196 2.11400 R23 2.12697 -0.00004 0.00000 -0.00163 -0.00163 2.12534 R24 2.66529 -0.00499 0.00000 -0.00258 -0.00263 2.66266 R25 2.30301 -0.00145 0.00000 0.00051 0.00051 2.30351 R26 2.67405 -0.00053 0.00000 -0.00743 -0.00716 2.66689 R27 2.30326 0.00116 0.00000 -0.00022 -0.00022 2.30304 A1 1.97059 -0.00146 0.00000 -0.00049 -0.00275 1.96785 A2 1.95425 0.00026 0.00000 -0.01628 -0.01588 1.93837 A3 1.94108 0.00062 0.00000 0.01045 0.01111 1.95219 A4 1.81602 0.00055 0.00000 -0.01280 -0.01156 1.80446 A5 1.90128 0.00016 0.00000 0.00444 0.00443 1.90571 A6 1.87416 -0.00010 0.00000 0.01432 0.01407 1.88822 A7 1.96205 0.00065 0.00000 0.00504 0.00410 1.96615 A8 1.93691 -0.00073 0.00000 0.00223 0.00260 1.93951 A9 1.94803 -0.00022 0.00000 -0.01000 -0.00991 1.93812 A10 1.91128 0.00018 0.00000 0.00725 0.00668 1.91796 A11 1.82740 -0.00020 0.00000 -0.00754 -0.00641 1.82099 A12 1.87317 0.00035 0.00000 0.00264 0.00250 1.87567 A13 2.01836 -0.00145 0.00000 0.00456 0.00317 2.02153 A14 1.58936 0.00181 0.00000 -0.01184 -0.01237 1.57698 A15 1.08351 -0.00018 0.00000 -0.03716 -0.03570 1.04781 A16 2.06519 -0.00060 0.00000 0.00603 0.00627 2.07146 A17 2.08845 0.00046 0.00000 -0.00267 -0.00311 2.08534 A18 2.12867 0.00014 0.00000 -0.00541 -0.00643 2.12224 A19 2.12608 -0.00122 0.00000 -0.01840 -0.01776 2.10831 A20 1.65830 0.00053 0.00000 -0.02520 -0.02575 1.63255 A21 2.07539 0.00184 0.00000 0.02137 0.02175 2.09714 A22 1.88198 -0.00015 0.00000 0.04869 0.04723 1.92921 A23 2.07510 -0.00051 0.00000 0.00195 -0.00001 2.07509 A24 1.04606 0.00119 0.00000 0.02696 0.02912 1.07517 A25 1.82038 0.00041 0.00000 0.01983 0.01424 1.83461 A26 1.67702 -0.00051 0.00000 -0.04478 -0.04323 1.63379 A27 1.33328 0.00020 0.00000 0.01634 0.01871 1.35199 A28 1.88210 0.00027 0.00000 -0.00119 -0.00056 1.88154 A29 2.24460 0.00061 0.00000 0.01907 0.01823 2.26283 A30 2.15281 -0.00090 0.00000 -0.01759 -0.01734 2.13548 A31 1.79577 0.00091 0.00000 0.01096 0.00531 1.80108 A32 1.55065 0.00007 0.00000 0.05861 0.06147 1.61212 A33 1.44205 -0.00081 0.00000 -0.04246 -0.04065 1.40141 A34 1.87957 0.00051 0.00000 0.00244 0.00164 1.88121 A35 2.26173 -0.00017 0.00000 0.00000 -0.00007 2.26166 A36 2.13977 -0.00035 0.00000 -0.00368 -0.00292 2.13685 A37 1.95803 0.00001 0.00000 -0.00307 -0.00454 1.95349 A38 1.82756 0.00033 0.00000 0.00010 0.00097 1.82853 A39 1.90149 -0.00020 0.00000 0.00237 0.00245 1.90394 A40 1.92372 -0.00027 0.00000 -0.00180 -0.00133 1.92238 A41 1.96256 0.00009 0.00000 0.00089 0.00123 1.96379 A42 1.88430 0.00006 0.00000 0.00164 0.00141 1.88571 A43 1.94838 0.00135 0.00000 0.00147 0.00021 1.94859 A44 1.90861 -0.00059 0.00000 0.00283 0.00244 1.91105 A45 1.81648 -0.00038 0.00000 -0.00451 -0.00332 1.81316 A46 1.97341 -0.00064 0.00000 -0.00926 -0.00883 1.96458 A47 1.92130 0.00008 0.00000 0.01364 0.01393 1.93523 A48 1.88827 0.00018 0.00000 -0.00384 -0.00402 1.88425 A49 1.89074 0.00117 0.00000 0.00212 0.00151 1.89226 A50 2.32664 0.00356 0.00000 0.01935 0.01965 2.34629 A51 2.06570 -0.00473 0.00000 -0.02136 -0.02109 2.04461 A52 1.87121 0.00099 0.00000 0.00355 0.00344 1.87465 A53 1.90038 -0.00295 0.00000 -0.00535 -0.00525 1.89512 A54 2.37858 -0.00293 0.00000 -0.01613 -0.01628 2.36230 A55 2.00390 0.00588 0.00000 0.02199 0.02185 2.02575 D1 0.70708 0.00092 0.00000 0.06524 0.06566 0.77274 D2 -1.29290 0.00119 0.00000 0.03023 0.03255 -1.26036 D3 -2.30973 -0.00009 0.00000 0.01887 0.01976 -2.28997 D4 -1.33571 0.00102 0.00000 0.09297 0.09259 -1.24312 D5 2.94749 0.00128 0.00000 0.05796 0.05947 3.00696 D6 1.93066 0.00001 0.00000 0.04659 0.04669 1.97735 D7 2.85060 0.00054 0.00000 0.07858 0.07791 2.92851 D8 0.85062 0.00080 0.00000 0.04357 0.04479 0.89541 D9 -0.16621 -0.00047 0.00000 0.03221 0.03201 -0.13421 D10 0.03820 0.00001 0.00000 -0.09494 -0.09496 -0.05677 D11 2.23522 -0.00029 0.00000 -0.10377 -0.10443 2.13079 D12 -2.03357 -0.00054 0.00000 -0.10922 -0.10966 -2.14323 D13 2.16104 -0.00012 0.00000 -0.12338 -0.12300 2.03804 D14 -1.92513 -0.00042 0.00000 -0.13221 -0.13246 -2.05759 D15 0.08927 -0.00067 0.00000 -0.13766 -0.13769 -0.04842 D16 -2.12734 0.00010 0.00000 -0.11140 -0.11074 -2.23808 D17 0.06967 -0.00020 0.00000 -0.12023 -0.12020 -0.05053 D18 2.08407 -0.00044 0.00000 -0.12568 -0.12543 1.95864 D19 -0.65380 -0.00063 0.00000 0.00804 0.00775 -0.64605 D20 1.22964 -0.00071 0.00000 0.00232 -0.00020 1.22944 D21 2.36304 0.00054 0.00000 0.05575 0.05461 2.41765 D22 -2.80103 -0.00080 0.00000 -0.00671 -0.00596 -2.80699 D23 -0.91759 -0.00088 0.00000 -0.01243 -0.01391 -0.93150 D24 0.21581 0.00037 0.00000 0.04100 0.04090 0.25671 D25 1.39359 -0.00060 0.00000 -0.00488 -0.00427 1.38932 D26 -3.00616 -0.00068 0.00000 -0.01060 -0.01222 -3.01838 D27 -1.87276 0.00057 0.00000 0.04283 0.04259 -1.83017 D28 -0.14021 0.00041 0.00000 -0.04409 -0.04421 -0.18442 D29 1.94613 0.00029 0.00000 -0.04783 -0.04763 1.89850 D30 -2.32482 0.00044 0.00000 -0.04482 -0.04440 -2.36921 D31 2.02133 0.00006 0.00000 -0.03235 -0.03294 1.98840 D32 -2.17551 -0.00006 0.00000 -0.03609 -0.03635 -2.21186 D33 -0.16327 0.00009 0.00000 -0.03308 -0.03312 -0.19639 D34 -2.25808 0.00045 0.00000 -0.02987 -0.03033 -2.28841 D35 -0.17174 0.00033 0.00000 -0.03362 -0.03375 -0.20548 D36 1.84050 0.00048 0.00000 -0.03061 -0.03052 1.80998 D37 0.78829 0.00006 0.00000 0.14374 0.14324 0.93152 D38 -1.09476 -0.00053 0.00000 0.12694 0.12585 -0.96890 D39 3.04007 -0.00026 0.00000 0.13589 0.13596 -3.10716 D40 -1.34742 0.00017 0.00000 0.14215 0.14213 -1.20528 D41 3.05272 -0.00042 0.00000 0.12535 0.12475 -3.10571 D42 0.90437 -0.00014 0.00000 0.13431 0.13486 1.03922 D43 2.73468 0.00110 0.00000 0.12746 0.12743 2.86211 D44 0.85163 0.00050 0.00000 0.11066 0.11005 0.96168 D45 -1.29672 0.00078 0.00000 0.11962 0.12015 -1.17657 D46 -0.96542 -0.00006 0.00000 0.02743 0.02907 -0.93635 D47 -2.99459 -0.00031 0.00000 0.03034 0.03148 -2.96312 D48 1.18522 -0.00026 0.00000 0.02890 0.02978 1.21500 D49 0.89142 0.00090 0.00000 0.01906 0.01917 0.91059 D50 -1.13776 0.00066 0.00000 0.02197 0.02158 -1.11618 D51 3.04206 0.00071 0.00000 0.02053 0.01988 3.06194 D52 -2.20591 0.00064 0.00000 0.07058 0.07114 -2.13478 D53 2.04810 0.00040 0.00000 0.07349 0.07354 2.12164 D54 -0.05527 0.00045 0.00000 0.07205 0.07185 0.01658 D55 1.26192 -0.00117 0.00000 0.05611 0.05358 1.31550 D56 -0.89896 -0.00094 0.00000 0.05828 0.05688 -0.84208 D57 -3.01306 -0.00079 0.00000 0.05975 0.05817 -2.95489 D58 -0.83447 -0.00040 0.00000 0.05620 0.05561 -0.77886 D59 -2.99535 -0.00017 0.00000 0.05837 0.05891 -2.93644 D60 1.17373 -0.00002 0.00000 0.05984 0.06020 1.23393 D61 2.26178 -0.00013 0.00000 0.00352 0.00260 2.26438 D62 0.10090 0.00010 0.00000 0.00568 0.00589 0.10680 D63 -2.01320 0.00025 0.00000 0.00716 0.00718 -2.00602 D64 0.95610 -0.00054 0.00000 0.15865 0.15872 1.11482 D65 2.87920 -0.00033 0.00000 0.14759 0.14738 3.02658 D66 -1.25920 -0.00116 0.00000 0.13882 0.13823 -1.12097 D67 -1.23849 0.00061 0.00000 0.17401 0.17485 -1.06364 D68 0.68461 0.00082 0.00000 0.16295 0.16350 0.84812 D69 2.82939 -0.00001 0.00000 0.15418 0.15436 2.98375 D70 3.06205 0.00101 0.00000 0.19302 0.19252 -3.02861 D71 -1.29803 0.00122 0.00000 0.18197 0.18118 -1.11685 D72 0.84675 0.00039 0.00000 0.17319 0.17204 1.01879 D73 0.18223 -0.00080 0.00000 -0.14503 -0.14660 0.03564 D74 1.80435 -0.00030 0.00000 -0.07762 -0.07787 1.72648 D75 -1.40689 -0.00044 0.00000 -0.09808 -0.09743 -1.50432 D76 -1.58681 -0.00049 0.00000 -0.10293 -0.10421 -1.69102 D77 0.03531 0.00002 0.00000 -0.03553 -0.03548 -0.00018 D78 3.10725 -0.00012 0.00000 -0.05598 -0.05504 3.05220 D79 1.64563 -0.00013 0.00000 -0.10530 -0.10742 1.53821 D80 -3.01544 0.00038 0.00000 -0.03790 -0.03869 -3.05413 D81 0.05650 0.00024 0.00000 -0.05835 -0.05825 -0.00175 D82 -1.90803 -0.00015 0.00000 0.03365 0.03795 -1.87008 D83 1.21704 -0.00005 0.00000 0.04195 0.04559 1.26263 D84 -0.03752 0.00016 0.00000 0.03809 0.03736 -0.00016 D85 3.08755 0.00026 0.00000 0.04639 0.04500 3.13255 D86 3.01910 -0.00008 0.00000 0.04259 0.04247 3.06157 D87 -0.13902 0.00001 0.00000 0.05090 0.05011 -0.08890 D88 1.77854 0.00079 0.00000 0.05241 0.04868 1.82722 D89 -1.39325 0.00116 0.00000 0.07585 0.07267 -1.32058 D90 -0.02205 -0.00021 0.00000 0.02183 0.02250 0.00046 D91 3.08935 0.00016 0.00000 0.04528 0.04650 3.13585 D92 -3.09993 -0.00009 0.00000 0.04038 0.04024 -3.05969 D93 0.01147 0.00028 0.00000 0.06383 0.06423 0.07570 D94 0.02304 -0.00032 0.00000 -0.02369 -0.02260 0.00044 D95 -3.10489 -0.00048 0.00000 -0.03096 -0.02913 -3.13402 D96 -0.00186 0.00033 0.00000 0.00240 0.00131 -0.00055 D97 -3.12046 0.00017 0.00000 -0.01483 -0.01683 -3.13729 Item Value Threshold Converged? Maximum Force 0.007765 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.402336 0.001800 NO RMS Displacement 0.098558 0.001200 NO Predicted change in Energy=-1.646454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361477 -0.501997 2.367298 2 6 0 2.972943 -0.957872 -0.015585 3 6 0 2.515720 1.384937 0.720301 4 6 0 2.167882 -1.235031 1.150322 5 6 0 -0.309635 -0.334061 0.808467 6 6 0 -0.177813 1.008646 0.633054 7 6 0 3.292278 0.572936 -0.181097 8 6 0 2.524428 1.061536 2.124312 9 6 0 -0.451842 -0.959820 -0.542116 10 8 0 -0.399177 0.059938 -1.513019 11 6 0 -0.231062 1.283983 -0.831040 12 8 0 -0.169953 2.281574 -1.528423 13 8 0 -0.587179 -2.103001 -0.942987 14 1 0 3.329159 -0.790775 2.863729 15 1 0 1.529209 -0.676484 3.095866 16 1 0 2.484213 -1.348609 -0.946546 17 1 0 3.983874 -1.446251 0.065806 18 1 0 1.866356 2.169396 0.315923 19 1 0 1.353220 -1.965768 1.070605 20 1 0 -0.392471 -0.910299 1.729976 21 1 0 -0.127457 1.804215 1.375796 22 1 0 4.388318 0.665237 0.060264 23 1 0 3.147559 0.863265 -1.252199 24 1 0 1.736668 1.612381 2.696548 25 1 0 3.521246 1.303896 2.585316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.501969 0.000000 3 C 2.509364 2.497866 0.000000 4 C 1.433823 1.443704 2.677712 0.000000 5 C 3.097256 3.441442 3.308377 2.658327 0.000000 6 C 3.426024 3.770304 2.721090 3.286935 1.360519 7 C 2.918250 1.572495 1.440453 2.511113 3.843912 8 C 1.590670 2.976295 1.440802 2.519921 3.422141 9 C 4.072966 3.465024 3.987230 3.130981 1.495284 10 O 4.795189 3.827458 3.903840 3.919199 2.356386 11 C 4.487800 3.994563 3.156211 4.003269 2.304827 12 O 5.415999 4.760303 3.615738 5.000766 3.510287 13 O 4.713361 3.853033 4.955827 3.567306 2.504750 14 H 1.125276 2.906074 3.160647 2.117001 4.203987 15 H 1.119789 3.441610 3.296357 2.122503 2.954791 16 H 3.422482 1.121705 3.201819 2.123634 3.451806 17 H 2.969959 1.125664 3.255682 2.125704 4.496970 18 H 3.404353 3.333802 1.095706 3.518133 3.353332 19 H 2.200141 2.195260 3.563894 1.097272 2.344412 20 H 2.856066 3.791472 3.839938 2.645157 1.089995 21 H 3.535036 4.379218 2.755332 3.815290 2.219747 22 H 3.285259 2.154883 2.111927 3.119228 4.860984 23 H 3.947483 2.208221 2.135911 3.336873 4.199063 24 H 2.229212 3.935765 2.136401 3.268718 3.397182 25 H 2.157277 3.490117 2.120361 3.215113 4.529431 6 7 8 9 10 6 C 0.000000 7 C 3.590852 0.000000 8 C 3.086868 2.478554 0.000000 9 C 2.308891 4.061786 4.478158 0.000000 10 O 2.356836 3.957780 4.772928 1.409019 0.000000 11 C 1.490711 3.652662 4.046766 2.273076 1.411256 12 O 2.508463 4.089227 4.700070 3.399838 2.233483 13 O 3.511956 4.774023 5.394878 1.218965 2.244680 14 H 4.529093 3.336470 2.150671 5.091594 5.812067 15 H 3.437882 3.925295 2.226003 4.152079 5.050031 16 H 3.890780 2.220635 3.903919 2.989170 3.258655 17 H 4.864970 2.148577 3.557587 4.503528 4.896165 18 H 2.372032 2.197491 2.220514 3.987764 3.595480 19 H 3.373819 3.430994 3.412711 2.621268 3.721491 20 H 2.220735 4.407897 3.542870 2.273407 3.385029 21 H 1.089555 3.954055 2.853829 3.379867 3.385496 22 H 4.614712 1.126090 2.809168 5.141091 5.075599 23 H 3.825364 1.119149 3.439248 4.096772 3.645915 24 H 2.878844 3.432377 1.118683 4.679182 4.969142 25 H 4.193034 2.870499 1.124681 5.539916 5.806332 11 12 13 14 15 11 C 0.000000 12 O 1.218714 0.000000 13 O 3.407494 4.443119 0.000000 14 H 5.534539 6.401103 5.617003 0.000000 15 H 4.728909 5.746417 4.777696 1.818453 0.000000 16 H 3.783729 4.534469 3.162683 3.942501 4.207717 17 H 5.101392 5.804527 4.726892 2.947317 3.974819 18 H 2.549243 2.749682 5.085082 4.170578 3.992590 19 H 4.084983 5.207198 2.799738 2.915517 2.407262 20 H 3.376349 4.566698 2.933459 3.892327 2.369214 21 H 2.269692 2.943496 4.566666 4.571226 3.443406 22 H 4.745096 5.090610 5.781455 3.331847 4.380593 23 H 3.430665 3.618534 4.779394 4.439560 4.888307 24 H 4.052615 4.683312 5.696538 2.887756 2.332680 25 H 5.074613 5.612811 6.398048 2.121805 2.854956 16 17 18 19 20 16 H 0.000000 17 H 1.812009 0.000000 18 H 3.788395 4.197540 0.000000 19 H 2.393518 2.863540 4.234670 0.000000 20 H 3.953631 4.712654 4.072635 2.143880 0.000000 21 H 4.706845 5.402282 2.287352 4.061812 2.750319 22 H 2.948705 2.149881 2.947566 4.141835 5.303413 23 H 2.329343 2.787548 2.409661 4.076579 4.956885 24 H 4.753780 4.618005 2.448359 3.948908 3.439681 25 H 4.537099 3.758359 2.939029 4.205400 4.577274 21 22 23 24 25 21 H 0.000000 22 H 4.839433 0.000000 23 H 4.303194 1.816936 0.000000 24 H 2.292629 3.857242 4.259624 0.000000 25 H 3.876376 2.745102 3.880762 1.814456 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301735 -0.734708 0.913343 2 6 0 1.405578 -0.846900 -1.419930 3 6 0 1.434512 1.336478 -0.206935 4 6 0 1.441310 -1.337330 -0.062549 5 6 0 -0.777980 -0.657492 1.233317 6 6 0 -0.792699 0.702902 1.222206 7 6 0 1.545914 0.717134 -1.502662 8 6 0 2.269536 0.854867 0.863903 9 6 0 -1.676640 -1.133422 0.137062 10 8 0 -2.217570 -0.007808 -0.515410 11 6 0 -1.698368 1.139497 0.121586 12 8 0 -2.071726 2.212317 -0.319917 13 8 0 -2.005539 -2.230140 -0.281163 14 1 0 3.380541 -0.979982 0.707762 15 1 0 2.057501 -1.075679 1.951617 16 1 0 0.469170 -1.174282 -1.943554 17 1 0 2.278736 -1.236869 -2.013765 18 1 0 0.660614 2.092983 -0.035607 19 1 0 0.744947 -2.132353 0.232445 20 1 0 -0.296592 -1.342175 1.931574 21 1 0 -0.327289 1.407891 1.910330 22 1 0 2.573784 0.890962 -1.928507 23 1 0 0.796466 1.113702 -2.233111 24 1 0 1.959613 1.253232 1.862254 25 1 0 3.343806 1.141463 0.694449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1415316 0.7093955 0.5869154 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.3895134843 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998808 -0.045257 0.004366 0.017755 Ang= -5.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.628082660847E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.003276301 0.000590568 0.003599294 2 6 -0.000147575 -0.003911744 0.002049847 3 6 -0.002150350 0.000836530 0.002000472 4 6 -0.002789159 -0.001829184 -0.003832064 5 6 -0.001391654 0.002870434 -0.001662304 6 6 -0.001649972 -0.003547164 -0.000335079 7 6 0.002326545 0.003047371 -0.000354381 8 6 0.000920481 0.000959648 -0.002479222 9 6 0.001040003 -0.000217855 0.001363149 10 8 -0.000432690 -0.001706366 0.001289463 11 6 -0.000618926 0.000328553 -0.002422599 12 8 0.000422021 0.000907986 0.001077920 13 8 -0.000090128 0.001276167 -0.000338313 14 1 0.000021309 -0.000183184 0.000092596 15 1 0.000625790 0.000004662 0.000555930 16 1 0.000124060 -0.000383229 0.000058845 17 1 0.000039412 0.000464297 0.000274251 18 1 0.000074168 0.000556943 0.000766967 19 1 0.000425722 -0.000504075 -0.000903205 20 1 -0.000622384 0.000460522 -0.000096637 21 1 0.000632419 0.000100428 -0.000255093 22 1 0.000091284 -0.000054991 -0.000264093 23 1 -0.000220908 -0.000008774 -0.000122298 24 1 0.000070816 0.000055648 -0.000155981 25 1 0.000023415 -0.000113194 0.000092533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003911744 RMS 0.001425758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003996846 RMS 0.000690333 Search for a saddle point. Step number 34 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 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 --- -0.03329 -0.00050 0.00169 0.00495 0.00605 Eigenvalues --- 0.00882 0.01201 0.01297 0.01683 0.01776 Eigenvalues --- 0.02464 0.02680 0.02952 0.03039 0.03205 Eigenvalues --- 0.03592 0.03650 0.03749 0.03896 0.03959 Eigenvalues --- 0.04056 0.04169 0.04240 0.04378 0.04685 Eigenvalues --- 0.04998 0.05526 0.06173 0.06680 0.07056 Eigenvalues --- 0.07272 0.07773 0.08166 0.08461 0.09191 Eigenvalues --- 0.09552 0.11234 0.11660 0.12832 0.14751 Eigenvalues --- 0.15266 0.16291 0.20089 0.25855 0.28774 Eigenvalues --- 0.31294 0.34795 0.35363 0.36074 0.36636 Eigenvalues --- 0.37331 0.37620 0.37985 0.38048 0.38293 Eigenvalues --- 0.39051 0.39527 0.39930 0.41000 0.42440 Eigenvalues --- 0.43127 0.44279 0.45698 0.49134 0.49893 Eigenvalues --- 0.70549 0.96184 1.29075 1.31904 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D78 1 0.60320 0.50341 0.14461 0.13959 0.13173 D92 D3 A20 D27 D93 1 -0.11896 0.11580 -0.11564 -0.11441 -0.10899 RFO step: Lambda0=3.283664357D-05 Lambda=-7.33453274D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06536059 RMS(Int)= 0.00288092 Iteration 2 RMS(Cart)= 0.00346159 RMS(Int)= 0.00070943 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00070942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70953 0.00400 0.00000 0.02246 0.02232 2.73185 R2 3.00593 0.00110 0.00000 0.00164 0.00137 3.00730 R3 2.12646 0.00011 0.00000 -0.00144 -0.00144 2.12502 R4 2.11609 -0.00010 0.00000 0.00043 0.00043 2.11652 R5 2.72821 -0.00122 0.00000 -0.01624 -0.01660 2.71160 R6 2.97158 0.00341 0.00000 -0.00436 -0.00459 2.96699 R7 2.11971 0.00003 0.00000 -0.00238 -0.00238 2.11734 R8 2.12720 -0.00015 0.00000 0.00191 0.00191 2.12910 R9 5.14211 0.00119 0.00000 -0.01640 -0.01603 5.12608 R10 2.72206 0.00112 0.00000 -0.00114 -0.00094 2.72112 R11 2.72272 -0.00152 0.00000 -0.01042 -0.01049 2.71223 R12 2.07058 0.00007 0.00000 0.00257 0.00257 2.07315 R13 5.02351 0.00210 0.00000 0.00423 0.00409 5.02760 R14 2.07354 0.00009 0.00000 -0.00300 -0.00300 2.07055 R15 2.57101 -0.00210 0.00000 -0.00595 -0.00538 2.56562 R16 2.82568 -0.00137 0.00000 -0.00486 -0.00487 2.82081 R17 2.05979 -0.00028 0.00000 -0.00067 -0.00067 2.05913 R18 2.81703 0.00046 0.00000 0.00711 0.00717 2.82420 R19 2.05896 -0.00007 0.00000 0.00063 0.00063 2.05959 R20 2.12800 0.00003 0.00000 -0.00022 -0.00022 2.12778 R21 2.11489 0.00014 0.00000 0.00145 0.00145 2.11633 R22 2.11400 -0.00010 0.00000 0.00144 0.00144 2.11544 R23 2.12534 0.00003 0.00000 -0.00013 -0.00013 2.12521 R24 2.66266 -0.00086 0.00000 -0.00157 -0.00165 2.66101 R25 2.30351 -0.00108 0.00000 -0.00171 -0.00171 2.30180 R26 2.66689 0.00028 0.00000 -0.00278 -0.00282 2.66407 R27 2.30304 0.00015 0.00000 -0.00041 -0.00041 2.30262 A1 1.96785 -0.00081 0.00000 -0.01410 -0.01627 1.95158 A2 1.93837 0.00011 0.00000 -0.00072 0.00002 1.93839 A3 1.95219 0.00057 0.00000 -0.00148 -0.00101 1.95118 A4 1.80446 0.00090 0.00000 0.00792 0.00836 1.81283 A5 1.90571 -0.00037 0.00000 0.00863 0.00950 1.91521 A6 1.88822 -0.00039 0.00000 0.00104 0.00066 1.88889 A7 1.96615 0.00022 0.00000 0.00714 0.00249 1.96863 A8 1.93951 -0.00025 0.00000 0.00804 0.00959 1.94910 A9 1.93812 0.00008 0.00000 -0.01033 -0.00935 1.92877 A10 1.91796 -0.00007 0.00000 -0.00313 -0.00190 1.91606 A11 1.82099 -0.00006 0.00000 -0.00287 -0.00118 1.81981 A12 1.87567 0.00008 0.00000 0.00005 -0.00063 1.87504 A13 2.02153 -0.00067 0.00000 -0.01846 -0.01933 2.00220 A14 1.57698 0.00139 0.00000 0.01250 0.01310 1.59008 A15 1.04781 -0.00004 0.00000 0.00155 0.00203 1.04984 A16 2.07146 -0.00083 0.00000 0.01397 0.01328 2.08474 A17 2.08534 0.00034 0.00000 0.00153 0.00185 2.08719 A18 2.12224 0.00053 0.00000 -0.01481 -0.01450 2.10774 A19 2.10831 -0.00106 0.00000 -0.00695 -0.00750 2.10082 A20 1.63255 0.00106 0.00000 -0.03129 -0.03093 1.60162 A21 2.09714 0.00130 0.00000 0.02290 0.02338 2.12052 A22 1.92921 -0.00036 0.00000 0.06219 0.06159 1.99080 A23 2.07509 -0.00019 0.00000 -0.01318 -0.01386 2.06124 A24 1.07517 0.00043 0.00000 0.01315 0.01463 1.08981 A25 1.83461 0.00026 0.00000 -0.01687 -0.01755 1.81707 A26 1.63379 -0.00044 0.00000 0.02642 0.02660 1.66039 A27 1.35199 0.00018 0.00000 0.01731 0.01765 1.36963 A28 1.88154 0.00031 0.00000 -0.00281 -0.00280 1.87874 A29 2.26283 -0.00032 0.00000 -0.00361 -0.00345 2.25938 A30 2.13548 0.00000 0.00000 0.00410 0.00353 2.13901 A31 1.80108 0.00064 0.00000 0.01412 0.01360 1.81468 A32 1.61212 -0.00016 0.00000 0.00586 0.00607 1.61819 A33 1.40141 -0.00050 0.00000 -0.02533 -0.02519 1.37622 A34 1.88121 0.00046 0.00000 0.00493 0.00468 1.88589 A35 2.26166 -0.00022 0.00000 0.00733 0.00762 2.26928 A36 2.13685 -0.00024 0.00000 -0.01163 -0.01170 2.12516 A37 1.95349 -0.00031 0.00000 0.00448 0.00044 1.95393 A38 1.82853 0.00026 0.00000 0.00270 0.00383 1.83236 A39 1.90394 -0.00014 0.00000 0.00365 0.00509 1.90904 A40 1.92238 0.00014 0.00000 0.00094 0.00206 1.92445 A41 1.96379 0.00012 0.00000 -0.00579 -0.00475 1.95904 A42 1.88571 -0.00007 0.00000 -0.00571 -0.00633 1.87938 A43 1.94859 0.00122 0.00000 0.00642 0.00435 1.95294 A44 1.91105 -0.00067 0.00000 -0.00604 -0.00545 1.90560 A45 1.81316 -0.00011 0.00000 0.00000 0.00070 1.81386 A46 1.96458 -0.00031 0.00000 -0.00683 -0.00602 1.95856 A47 1.93523 -0.00033 0.00000 0.00652 0.00678 1.94201 A48 1.88425 0.00019 0.00000 0.00026 -0.00004 1.88421 A49 1.89226 0.00017 0.00000 0.00250 0.00254 1.89479 A50 2.34629 0.00077 0.00000 0.01093 0.01088 2.35717 A51 2.04461 -0.00094 0.00000 -0.01335 -0.01339 2.03122 A52 1.87465 0.00010 0.00000 0.00248 0.00252 1.87717 A53 1.89512 -0.00105 0.00000 -0.00710 -0.00695 1.88818 A54 2.36230 -0.00113 0.00000 -0.01567 -0.01575 2.34655 A55 2.02575 0.00218 0.00000 0.02277 0.02269 2.04844 D1 0.77274 0.00114 0.00000 -0.02234 -0.02288 0.74986 D2 -1.26036 0.00123 0.00000 -0.07389 -0.07370 -1.33406 D3 -2.28997 0.00040 0.00000 -0.06313 -0.06339 -2.35336 D4 -1.24312 0.00045 0.00000 -0.02295 -0.02320 -1.26633 D5 3.00696 0.00054 0.00000 -0.07450 -0.07402 2.93294 D6 1.97735 -0.00029 0.00000 -0.06374 -0.06371 1.91364 D7 2.92851 0.00047 0.00000 -0.02275 -0.02337 2.90514 D8 0.89541 0.00056 0.00000 -0.07430 -0.07419 0.82122 D9 -0.13421 -0.00027 0.00000 -0.06354 -0.06388 -0.19808 D10 -0.05677 -0.00020 0.00000 0.09811 0.09775 0.04099 D11 2.13079 -0.00023 0.00000 0.08943 0.08907 2.21986 D12 -2.14323 -0.00036 0.00000 0.08708 0.08700 -2.05623 D13 2.03804 0.00007 0.00000 0.09487 0.09451 2.13255 D14 -2.05759 0.00005 0.00000 0.08619 0.08583 -1.97176 D15 -0.04842 -0.00009 0.00000 0.08384 0.08375 0.03533 D16 -2.23808 -0.00008 0.00000 0.10365 0.10362 -2.13446 D17 -0.05053 -0.00011 0.00000 0.09496 0.09494 0.04442 D18 1.95864 -0.00024 0.00000 0.09262 0.09287 2.05151 D19 -0.64605 -0.00082 0.00000 -0.11806 -0.11784 -0.76389 D20 1.22944 -0.00033 0.00000 -0.11660 -0.11701 1.11243 D21 2.41765 -0.00002 0.00000 -0.07617 -0.07704 2.34061 D22 -2.80699 -0.00071 0.00000 -0.12538 -0.12459 -2.93158 D23 -0.93150 -0.00022 0.00000 -0.12392 -0.12376 -1.05526 D24 0.25671 0.00009 0.00000 -0.08350 -0.08379 0.17292 D25 1.38932 -0.00070 0.00000 -0.12392 -0.12389 1.26543 D26 -3.01838 -0.00021 0.00000 -0.12246 -0.12306 -3.14144 D27 -1.83017 0.00010 0.00000 -0.08203 -0.08308 -1.91325 D28 -0.18442 0.00014 0.00000 0.16374 0.16354 -0.02088 D29 1.89850 0.00031 0.00000 0.16889 0.16861 2.06711 D30 -2.36921 0.00030 0.00000 0.16535 0.16560 -2.20361 D31 1.98840 -0.00007 0.00000 0.17705 0.17646 2.16486 D32 -2.21186 0.00010 0.00000 0.18220 0.18153 -2.03034 D33 -0.19639 0.00009 0.00000 0.17866 0.17852 -0.01787 D34 -2.28841 -0.00004 0.00000 0.17421 0.17427 -2.11414 D35 -0.20548 0.00013 0.00000 0.17936 0.17933 -0.02615 D36 1.80998 0.00012 0.00000 0.17583 0.17633 1.98632 D37 0.93152 0.00014 0.00000 0.00483 0.00386 0.93538 D38 -0.96890 -0.00037 0.00000 -0.00356 -0.00442 -0.97333 D39 -3.10716 -0.00018 0.00000 0.00778 0.00705 -3.10011 D40 -1.20528 0.00050 0.00000 -0.01271 -0.01271 -1.21799 D41 -3.10571 -0.00001 0.00000 -0.02110 -0.02099 -3.12670 D42 1.03922 0.00018 0.00000 -0.00977 -0.00952 1.02970 D43 2.86211 0.00083 0.00000 0.01513 0.01505 2.87716 D44 0.96168 0.00031 0.00000 0.00674 0.00677 0.96845 D45 -1.17657 0.00050 0.00000 0.01808 0.01824 -1.15833 D46 -0.93635 -0.00003 0.00000 -0.10134 -0.10114 -1.03749 D47 -2.96312 -0.00026 0.00000 -0.10799 -0.10746 -3.07057 D48 1.21500 -0.00036 0.00000 -0.09749 -0.09767 1.11733 D49 0.91059 0.00078 0.00000 -0.08872 -0.08905 0.82154 D50 -1.11618 0.00056 0.00000 -0.09538 -0.09536 -1.21155 D51 3.06194 0.00046 0.00000 -0.08487 -0.08558 2.97636 D52 -2.13478 0.00019 0.00000 -0.09592 -0.09589 -2.23067 D53 2.12164 -0.00003 0.00000 -0.10257 -0.10221 2.01943 D54 0.01658 -0.00013 0.00000 -0.09207 -0.09242 -0.07585 D55 1.31550 -0.00081 0.00000 -0.05943 -0.05987 1.25564 D56 -0.84208 -0.00062 0.00000 -0.05123 -0.05147 -0.89356 D57 -2.95489 -0.00041 0.00000 -0.05147 -0.05206 -3.00695 D58 -0.77886 -0.00064 0.00000 -0.05002 -0.04973 -0.82858 D59 -2.93644 -0.00045 0.00000 -0.04181 -0.04133 -2.97778 D60 1.23393 -0.00023 0.00000 -0.04206 -0.04192 1.19201 D61 2.26438 -0.00005 0.00000 -0.04168 -0.04183 2.22255 D62 0.10680 0.00014 0.00000 -0.03347 -0.03344 0.07336 D63 -2.00602 0.00036 0.00000 -0.03372 -0.03402 -2.04004 D64 1.11482 -0.00076 0.00000 0.00599 0.00593 1.12075 D65 3.02658 -0.00053 0.00000 0.00847 0.00802 3.03460 D66 -1.12097 -0.00044 0.00000 0.00563 0.00544 -1.11553 D67 -1.06364 0.00002 0.00000 0.00851 0.00988 -1.05377 D68 0.84812 0.00025 0.00000 0.01098 0.01198 0.86009 D69 2.98375 0.00034 0.00000 0.00814 0.00939 2.99314 D70 -3.02861 0.00000 0.00000 0.04803 0.04774 -2.98087 D71 -1.11685 0.00023 0.00000 0.05050 0.04984 -1.06701 D72 1.01879 0.00032 0.00000 0.04766 0.04725 1.06604 D73 0.03564 -0.00025 0.00000 0.01024 0.01007 0.04571 D74 1.72648 -0.00008 0.00000 0.02293 0.02287 1.74935 D75 -1.50432 -0.00008 0.00000 0.03042 0.03048 -1.47384 D76 -1.69102 0.00003 0.00000 -0.01168 -0.01177 -1.70279 D77 -0.00018 0.00021 0.00000 0.00100 0.00103 0.00086 D78 3.05220 0.00021 0.00000 0.00850 0.00864 3.06084 D79 1.53821 0.00013 0.00000 0.01855 0.01831 1.55652 D80 -3.05413 0.00030 0.00000 0.03123 0.03111 -3.02302 D81 -0.00175 0.00030 0.00000 0.03873 0.03871 0.03697 D82 -1.87008 -0.00035 0.00000 0.00618 0.00674 -1.86334 D83 1.26263 -0.00003 0.00000 0.01729 0.01781 1.28044 D84 -0.00016 -0.00018 0.00000 -0.00283 -0.00294 -0.00309 D85 3.13255 0.00015 0.00000 0.00828 0.00813 3.14068 D86 3.06157 -0.00028 0.00000 -0.03082 -0.03087 3.03070 D87 -0.08890 0.00004 0.00000 -0.01970 -0.01980 -0.10871 D88 1.82722 0.00051 0.00000 0.01872 0.01833 1.84554 D89 -1.32058 0.00059 0.00000 0.01778 0.01747 -1.30311 D90 0.00046 -0.00017 0.00000 0.00115 0.00118 0.00164 D91 3.13585 -0.00008 0.00000 0.00021 0.00032 3.13617 D92 -3.05969 -0.00017 0.00000 -0.00679 -0.00677 -3.06646 D93 0.07570 -0.00008 0.00000 -0.00773 -0.00764 0.06806 D94 0.00044 0.00007 0.00000 0.00350 0.00364 0.00408 D95 -3.13402 -0.00020 0.00000 -0.00554 -0.00521 -3.13924 D96 -0.00055 0.00006 0.00000 -0.00291 -0.00300 -0.00355 D97 -3.13729 0.00000 0.00000 -0.00204 -0.00218 -3.13946 Item Value Threshold Converged? Maximum Force 0.003997 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.361657 0.001800 NO RMS Displacement 0.065097 0.001200 NO Predicted change in Energy=-5.604236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318661 -0.496640 2.373081 2 6 0 3.043687 -0.966604 0.027935 3 6 0 2.517338 1.374747 0.713446 4 6 0 2.173917 -1.233220 1.137622 5 6 0 -0.312416 -0.346968 0.804581 6 6 0 -0.167524 0.993638 0.646306 7 6 0 3.263403 0.568500 -0.217586 8 6 0 2.555685 1.055222 2.112149 9 6 0 -0.487366 -0.946334 -0.551268 10 8 0 -0.444267 0.086824 -1.507092 11 6 0 -0.245826 1.298671 -0.814640 12 8 0 -0.182706 2.318908 -1.477864 13 8 0 -0.651924 -2.074291 -0.980572 14 1 0 3.240048 -0.819980 2.930775 15 1 0 1.434606 -0.636198 3.046437 16 1 0 2.675594 -1.452152 -0.912358 17 1 0 4.077323 -1.365943 0.231695 18 1 0 1.862160 2.170246 0.337316 19 1 0 1.383000 -1.979918 1.005640 20 1 0 -0.409762 -0.929565 1.720236 21 1 0 -0.085317 1.782759 1.393557 22 1 0 4.368540 0.730823 -0.075680 23 1 0 3.017613 0.813459 -1.282382 24 1 0 1.809390 1.645558 2.701810 25 1 0 3.574104 1.250424 2.547428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.499248 0.000000 3 C 2.509174 2.495775 0.000000 4 C 1.445635 1.434917 2.664461 0.000000 5 C 3.066783 3.500079 3.313626 2.660491 0.000000 6 C 3.373987 3.812716 2.712607 3.268429 1.357670 7 C 2.956116 1.570064 1.439954 2.503950 3.830064 8 C 1.591396 2.944465 1.435249 2.516429 3.449909 9 C 4.077724 3.578300 4.001896 3.164978 1.492707 10 O 4.798952 3.953713 3.919264 3.948660 2.355714 11 C 4.467807 4.081948 3.158466 4.009608 2.309641 12 O 5.386458 4.844754 3.603265 5.001205 3.511877 13 O 4.749773 3.987681 4.980941 3.630361 2.507125 14 H 1.124511 2.913165 3.202450 2.126687 4.167066 15 H 1.120016 3.436519 3.264821 2.132273 2.856862 16 H 3.440133 1.120447 3.264910 2.121798 3.619048 17 H 2.904155 1.126673 3.190144 2.112172 4.542721 18 H 3.386003 3.366237 1.097064 3.510165 3.359090 19 H 2.223841 2.177290 3.553291 1.095686 2.362496 20 H 2.838648 3.845981 3.858937 2.665904 1.089642 21 H 3.454597 4.383445 2.720816 3.777006 2.221307 22 H 3.421272 2.155743 2.112891 3.185268 4.883425 23 H 3.945542 2.210483 2.132755 3.279807 4.097694 24 H 2.226304 3.936557 2.127939 3.296502 3.474435 25 H 2.158418 3.397704 2.120307 3.180654 4.549089 6 7 8 9 10 6 C 0.000000 7 C 3.563469 0.000000 8 C 3.093275 2.483029 0.000000 9 C 2.302168 4.058860 4.512226 0.000000 10 O 2.352875 3.954953 4.799626 1.408145 0.000000 11 C 1.494504 3.633774 4.058796 2.273270 1.409766 12 O 2.503732 4.065452 4.688698 3.407816 2.247547 13 O 3.506217 4.785005 5.444954 1.218058 2.234001 14 H 4.485482 3.441017 2.157518 5.102373 5.838761 15 H 3.314183 3.930603 2.233968 4.090678 4.978709 16 H 4.061359 2.216137 3.930514 3.223438 3.529261 17 H 4.874243 2.146250 3.422504 4.650321 5.057538 18 H 2.366326 2.199315 2.207779 4.002865 3.614151 19 H 3.372726 3.395090 3.436805 2.643961 3.731508 20 H 2.216012 4.414918 3.589826 2.272892 3.383767 21 H 1.089887 3.909493 2.832062 3.375195 3.379171 22 H 4.600675 1.125972 2.859769 5.159348 5.062291 23 H 3.727921 1.119914 3.434336 3.989521 3.544447 24 H 2.925454 3.434688 1.119443 4.751370 5.022297 25 H 4.204756 2.864761 1.124610 5.560864 5.825838 11 12 13 14 15 11 C 0.000000 12 O 1.218496 0.000000 13 O 3.401370 4.446084 0.000000 14 H 5.537882 6.403434 5.658566 0.000000 15 H 4.634165 5.640714 4.757995 1.818454 0.000000 16 H 4.013884 4.765561 3.385865 3.935469 4.228224 17 H 5.185036 5.886304 4.933266 2.878217 3.929281 18 H 2.555435 2.738331 5.106225 4.191188 3.924062 19 H 4.088477 5.205683 2.845146 2.915515 2.443992 20 H 3.378981 4.564206 2.943366 3.846886 2.290539 21 H 2.266327 2.922670 4.564467 4.493923 3.300535 22 H 4.707535 5.020157 5.821730 3.566126 4.497146 23 H 3.332303 3.542123 4.679283 4.524189 4.831779 24 H 4.087746 4.678838 5.784053 2.859735 2.337870 25 H 5.088977 5.608766 6.431160 2.131929 2.895825 16 17 18 19 20 16 H 0.000000 17 H 1.811390 0.000000 18 H 3.917285 4.174055 0.000000 19 H 2.372351 2.869726 4.230853 0.000000 20 H 4.089385 4.747643 4.084474 2.197246 0.000000 21 H 4.837822 5.347132 2.249102 4.057607 2.751124 22 H 2.886429 2.139092 2.919665 4.175023 5.367902 23 H 2.320967 2.857483 2.408186 3.963579 4.878601 24 H 4.838215 4.507119 2.422585 4.025279 3.538273 25 H 4.481222 3.530046 2.943029 4.196803 4.616036 21 22 23 24 25 21 H 0.000000 22 H 4.806462 0.000000 23 H 4.210506 1.813274 0.000000 24 H 2.306570 3.885929 4.245701 0.000000 25 H 3.873778 2.789589 3.894619 1.814987 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265594 -0.734961 0.967009 2 6 0 1.513783 -0.860832 -1.413154 3 6 0 1.440637 1.323181 -0.207490 4 6 0 1.447222 -1.337257 -0.061275 5 6 0 -0.790527 -0.671751 1.214575 6 6 0 -0.785308 0.685881 1.205752 7 6 0 1.526659 0.706441 -1.505835 8 6 0 2.283453 0.852356 0.854547 9 6 0 -1.705218 -1.127760 0.126655 10 8 0 -2.237871 0.006345 -0.515966 11 6 0 -1.696409 1.145458 0.113861 12 8 0 -2.043829 2.235567 -0.305297 13 8 0 -2.068681 -2.210439 -0.296860 14 1 0 3.345109 -1.025863 0.846390 15 1 0 1.933769 -1.037676 1.993017 16 1 0 0.678978 -1.270807 -2.037992 17 1 0 2.482224 -1.175461 -1.895358 18 1 0 0.675549 2.086789 -0.020157 19 1 0 0.737189 -2.139389 0.168866 20 1 0 -0.332714 -1.361333 1.923239 21 1 0 -0.300307 1.389297 1.882386 22 1 0 2.508678 0.961179 -1.994261 23 1 0 0.708062 1.044925 -2.191060 24 1 0 2.003996 1.294404 1.844319 25 1 0 3.363198 1.097624 0.657717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1419475 0.7021098 0.5819057 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 477.7328003824 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000265 0.003718 0.002621 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.622007694403E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.000779119 -0.002885438 -0.006060322 2 6 0.005026044 -0.004275645 -0.002012196 3 6 -0.002469262 0.004105626 -0.002339941 4 6 -0.003539386 -0.001868858 0.008787657 5 6 -0.002502641 0.001191158 -0.000691216 6 6 -0.000623495 0.001880266 -0.001188785 7 6 0.001618284 0.005366116 -0.001412040 8 6 0.000432279 -0.001362885 0.003987056 9 6 0.000170883 -0.000959391 0.000398796 10 8 0.000151215 0.002956227 -0.001910395 11 6 -0.000076846 -0.000888532 0.002214042 12 8 0.000022969 -0.001230323 -0.000760183 13 8 -0.000034936 -0.001792901 0.000332376 14 1 -0.000189390 0.000243235 -0.000233772 15 1 0.001135360 0.000165805 0.000029206 16 1 -0.000031087 0.000073513 -0.000538724 17 1 0.000363072 0.000229664 0.000039210 18 1 0.000637480 0.000052217 -0.000281422 19 1 -0.001944531 0.000554952 0.001460166 20 1 0.000596103 -0.000481493 -0.000173052 21 1 0.000003448 -0.000502827 0.000338177 22 1 0.000132542 -0.000581955 -0.000054315 23 1 -0.000195577 0.000268012 -0.000042267 24 1 0.000303720 -0.000190544 0.000334383 25 1 0.000234634 -0.000065999 -0.000222438 ------------------------------------------------------------------- Cartesian Forces: Max 0.008787657 RMS 0.002048964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006196519 RMS 0.001010679 Search for a saddle point. Step number 35 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.03325 -0.00033 0.00153 0.00519 0.00616 Eigenvalues --- 0.00903 0.01202 0.01301 0.01686 0.01781 Eigenvalues --- 0.02470 0.02687 0.02961 0.03053 0.03224 Eigenvalues --- 0.03601 0.03657 0.03756 0.03897 0.03982 Eigenvalues --- 0.04058 0.04175 0.04248 0.04420 0.04722 Eigenvalues --- 0.05017 0.05538 0.06195 0.06683 0.07067 Eigenvalues --- 0.07282 0.07781 0.08192 0.08464 0.09200 Eigenvalues --- 0.09555 0.11233 0.11718 0.12887 0.14776 Eigenvalues --- 0.15411 0.16474 0.20105 0.25899 0.28845 Eigenvalues --- 0.31304 0.34985 0.35439 0.36102 0.36659 Eigenvalues --- 0.37328 0.37621 0.37988 0.38048 0.38295 Eigenvalues --- 0.39105 0.39538 0.39945 0.41029 0.42461 Eigenvalues --- 0.43169 0.44449 0.45726 0.49147 0.49929 Eigenvalues --- 0.70564 0.96538 1.29080 1.31906 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D78 1 0.60185 0.50357 0.14083 0.13616 0.13260 D27 A20 D92 D3 D21 1 -0.11927 -0.11851 -0.11834 0.11277 -0.11006 RFO step: Lambda0=1.203001402D-04 Lambda=-1.05316838D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05885837 RMS(Int)= 0.00242037 Iteration 2 RMS(Cart)= 0.00308907 RMS(Int)= 0.00071778 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00071777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73185 -0.00480 0.00000 -0.02103 -0.02132 2.71053 R2 3.00730 0.00113 0.00000 -0.00482 -0.00523 3.00208 R3 2.12502 -0.00034 0.00000 0.00023 0.00023 2.12525 R4 2.11652 -0.00090 0.00000 0.00038 0.00038 2.11690 R5 2.71160 0.00620 0.00000 0.01654 0.01673 2.72834 R6 2.96699 0.00534 0.00000 0.00604 0.00691 2.97390 R7 2.11734 0.00043 0.00000 -0.00186 -0.00186 2.11547 R8 2.12910 0.00026 0.00000 -0.00130 -0.00130 2.12781 R9 5.12608 0.00140 0.00000 -0.17072 -0.17087 4.95522 R10 2.72112 0.00130 0.00000 0.00074 0.00121 2.72233 R11 2.71223 0.00359 0.00000 0.01758 0.01756 2.72979 R12 2.07315 -0.00025 0.00000 -0.00335 -0.00335 2.06980 R13 5.02760 0.00146 0.00000 0.01891 0.01883 5.04642 R14 2.07055 0.00085 0.00000 0.00237 0.00237 2.07292 R15 2.56562 0.00082 0.00000 0.00790 0.00799 2.57361 R16 2.82081 0.00039 0.00000 -0.00031 -0.00016 2.82065 R17 2.05913 0.00006 0.00000 -0.00176 -0.00176 2.05737 R18 2.82420 -0.00087 0.00000 -0.00504 -0.00486 2.81935 R19 2.05959 -0.00013 0.00000 0.00083 0.00083 2.06042 R20 2.12778 0.00004 0.00000 0.00080 0.00080 2.12858 R21 2.11633 0.00014 0.00000 0.00037 0.00037 2.11670 R22 2.11544 -0.00013 0.00000 -0.00125 -0.00125 2.11419 R23 2.12521 0.00011 0.00000 -0.00002 -0.00002 2.12518 R24 2.66101 0.00243 0.00000 0.00612 0.00567 2.66668 R25 2.30180 0.00155 0.00000 0.00205 0.00205 2.30384 R26 2.66407 -0.00008 0.00000 0.00114 0.00071 2.66478 R27 2.30262 -0.00062 0.00000 -0.00026 -0.00026 2.30237 A1 1.95158 0.00247 0.00000 0.00753 0.00580 1.95738 A2 1.93839 -0.00060 0.00000 0.00765 0.00803 1.94642 A3 1.95118 -0.00035 0.00000 0.00488 0.00542 1.95660 A4 1.81283 -0.00022 0.00000 -0.00411 -0.00401 1.80882 A5 1.91521 -0.00156 0.00000 -0.00872 -0.00781 1.90741 A6 1.88889 0.00021 0.00000 -0.00849 -0.00880 1.88009 A7 1.96863 -0.00083 0.00000 -0.01665 -0.02014 1.94849 A8 1.94910 0.00052 0.00000 0.01363 0.01464 1.96374 A9 1.92877 0.00029 0.00000 -0.00471 -0.00394 1.92483 A10 1.91606 -0.00031 0.00000 -0.01106 -0.00948 1.90658 A11 1.81981 0.00044 0.00000 0.01432 0.01499 1.83479 A12 1.87504 -0.00009 0.00000 0.00523 0.00474 1.87978 A13 2.00220 0.00026 0.00000 -0.01733 -0.01827 1.98393 A14 1.59008 0.00040 0.00000 0.04343 0.04476 1.63485 A15 1.04984 0.00044 0.00000 0.03939 0.03867 1.08851 A16 2.08474 -0.00148 0.00000 -0.00481 -0.00622 2.07852 A17 2.08719 -0.00002 0.00000 -0.01588 -0.01532 2.07187 A18 2.10774 0.00153 0.00000 0.02662 0.02497 2.13270 A19 2.10082 -0.00141 0.00000 -0.01458 -0.01606 2.08476 A20 1.60162 0.00117 0.00000 -0.02233 -0.02097 1.58066 A21 2.12052 0.00024 0.00000 -0.02778 -0.02751 2.09301 A22 1.99080 -0.00045 0.00000 0.02049 0.01967 2.01047 A23 2.06124 0.00117 0.00000 0.04151 0.04243 2.10366 A24 1.08981 -0.00035 0.00000 -0.01898 -0.01985 1.06996 A25 1.81707 0.00032 0.00000 -0.00593 -0.00643 1.81064 A26 1.66039 -0.00021 0.00000 0.00620 0.00624 1.66663 A27 1.36963 -0.00043 0.00000 -0.01700 -0.01647 1.35317 A28 1.87874 0.00053 0.00000 0.00800 0.00778 1.88652 A29 2.25938 -0.00032 0.00000 0.02433 0.02476 2.28414 A30 2.13901 -0.00018 0.00000 -0.03052 -0.03085 2.10816 A31 1.81468 0.00064 0.00000 0.01234 0.01175 1.82643 A32 1.61819 -0.00023 0.00000 -0.00392 -0.00382 1.61437 A33 1.37622 -0.00016 0.00000 0.02439 0.02490 1.40112 A34 1.88589 -0.00019 0.00000 -0.01051 -0.01079 1.87510 A35 2.26928 -0.00073 0.00000 -0.01513 -0.01498 2.25430 A36 2.12516 0.00091 0.00000 0.02301 0.02253 2.14769 A37 1.95393 0.00006 0.00000 0.01355 0.01012 1.96405 A38 1.83236 -0.00050 0.00000 -0.01343 -0.01272 1.81964 A39 1.90904 0.00026 0.00000 0.00847 0.00997 1.91901 A40 1.92445 0.00046 0.00000 0.00310 0.00410 1.92855 A41 1.95904 -0.00036 0.00000 -0.01080 -0.00997 1.94907 A42 1.87938 0.00007 0.00000 -0.00147 -0.00196 1.87742 A43 1.95294 -0.00023 0.00000 -0.00638 -0.00756 1.94538 A44 1.90560 -0.00060 0.00000 -0.00017 0.00059 1.90620 A45 1.81386 0.00063 0.00000 0.00798 0.00791 1.82177 A46 1.95856 0.00062 0.00000 0.00367 0.00398 1.96254 A47 1.94201 -0.00035 0.00000 -0.01049 -0.01017 1.93184 A48 1.88421 -0.00007 0.00000 0.00610 0.00593 1.89014 A49 1.89479 -0.00091 0.00000 -0.00400 -0.00364 1.89116 A50 2.35717 -0.00064 0.00000 -0.01641 -0.01659 2.34058 A51 2.03122 0.00155 0.00000 0.02040 0.02022 2.05144 A52 1.87717 -0.00020 0.00000 -0.00402 -0.00430 1.87286 A53 1.88818 0.00077 0.00000 0.01051 0.01092 1.89909 A54 2.34655 0.00110 0.00000 0.01026 0.01005 2.35660 A55 2.04844 -0.00187 0.00000 -0.02074 -0.02095 2.02749 D1 0.74986 0.00092 0.00000 -0.01395 -0.01451 0.73535 D2 -1.33406 0.00118 0.00000 -0.01812 -0.01851 -1.35257 D3 -2.35336 0.00088 0.00000 0.01124 0.01038 -2.34298 D4 -1.26633 0.00006 0.00000 -0.01829 -0.01823 -1.28456 D5 2.93294 0.00031 0.00000 -0.02246 -0.02224 2.91070 D6 1.91364 0.00001 0.00000 0.00690 0.00666 1.92030 D7 2.90514 0.00045 0.00000 -0.01613 -0.01635 2.88878 D8 0.82122 0.00071 0.00000 -0.02030 -0.02036 0.80086 D9 -0.19808 0.00040 0.00000 0.00906 0.00854 -0.18955 D10 0.04099 -0.00028 0.00000 0.08668 0.08671 0.12770 D11 2.21986 -0.00010 0.00000 0.08679 0.08696 2.30682 D12 -2.05623 -0.00012 0.00000 0.09770 0.09802 -1.95821 D13 2.13255 0.00013 0.00000 0.09720 0.09687 2.22942 D14 -1.97176 0.00032 0.00000 0.09731 0.09711 -1.87464 D15 0.03533 0.00029 0.00000 0.10821 0.10818 0.14351 D16 -2.13446 -0.00044 0.00000 0.08142 0.08135 -2.05311 D17 0.04442 -0.00025 0.00000 0.08153 0.08159 0.12601 D18 2.05151 -0.00028 0.00000 0.09243 0.09265 2.14416 D19 -0.76389 -0.00071 0.00000 -0.10959 -0.10876 -0.87266 D20 1.11243 -0.00042 0.00000 -0.13334 -0.13250 0.97993 D21 2.34061 -0.00068 0.00000 -0.13540 -0.13533 2.20528 D22 -2.93158 -0.00007 0.00000 -0.09277 -0.09207 -3.02365 D23 -1.05526 0.00022 0.00000 -0.11652 -0.11580 -1.17106 D24 0.17292 -0.00004 0.00000 -0.11857 -0.11863 0.05429 D25 1.26543 -0.00050 0.00000 -0.10514 -0.10508 1.16035 D26 -3.14144 -0.00020 0.00000 -0.12889 -0.12881 3.01294 D27 -1.91325 -0.00047 0.00000 -0.13095 -0.13165 -2.04490 D28 -0.02088 -0.00007 0.00000 0.14651 0.14615 0.12527 D29 2.06711 0.00021 0.00000 0.14926 0.14861 2.21572 D30 -2.20361 0.00015 0.00000 0.14455 0.14431 -2.05930 D31 2.16486 -0.00023 0.00000 0.14363 0.14354 2.30840 D32 -2.03034 0.00005 0.00000 0.14637 0.14599 -1.88434 D33 -0.01787 -0.00001 0.00000 0.14166 0.14169 0.12383 D34 -2.11414 -0.00025 0.00000 0.15208 0.15240 -1.96174 D35 -0.02615 0.00003 0.00000 0.15483 0.15485 0.12870 D36 1.98632 -0.00003 0.00000 0.15011 0.15055 2.13687 D37 0.93538 0.00049 0.00000 0.02005 0.01828 0.95367 D38 -0.97333 0.00066 0.00000 0.03037 0.02900 -0.94432 D39 -3.10011 -0.00032 0.00000 0.00770 0.00690 -3.09321 D40 -1.21799 0.00188 0.00000 0.00674 0.00641 -1.21159 D41 -3.12670 0.00205 0.00000 0.01706 0.01712 -3.10958 D42 1.02970 0.00106 0.00000 -0.00561 -0.00498 1.02472 D43 2.87716 0.00047 0.00000 0.01947 0.01828 2.89545 D44 0.96845 0.00064 0.00000 0.02979 0.02900 0.99746 D45 -1.15833 -0.00034 0.00000 0.00712 0.00690 -1.15143 D46 -1.03749 0.00016 0.00000 -0.12636 -0.12722 -1.16471 D47 -3.07057 0.00045 0.00000 -0.11998 -0.12025 3.09236 D48 1.11733 0.00029 0.00000 -0.11309 -0.11397 1.00336 D49 0.82154 -0.00008 0.00000 -0.08479 -0.08564 0.73590 D50 -1.21155 0.00021 0.00000 -0.07841 -0.07867 -1.29021 D51 2.97636 0.00005 0.00000 -0.07152 -0.07239 2.90397 D52 -2.23067 -0.00046 0.00000 -0.16118 -0.16078 -2.39145 D53 2.01943 -0.00017 0.00000 -0.15480 -0.15382 1.86561 D54 -0.07585 -0.00034 0.00000 -0.14790 -0.14754 -0.22339 D55 1.25564 -0.00078 0.00000 -0.03489 -0.03491 1.22073 D56 -0.89356 -0.00027 0.00000 -0.03262 -0.03298 -0.92653 D57 -3.00695 -0.00037 0.00000 -0.03558 -0.03613 -3.04308 D58 -0.82858 -0.00085 0.00000 -0.04111 -0.04055 -0.86913 D59 -2.97778 -0.00035 0.00000 -0.03884 -0.03862 -3.01640 D60 1.19201 -0.00044 0.00000 -0.04181 -0.04177 1.15024 D61 2.22255 -0.00055 0.00000 0.03394 0.03516 2.25770 D62 0.07336 -0.00004 0.00000 0.03621 0.03709 0.11044 D63 -2.04004 -0.00014 0.00000 0.03325 0.03394 -2.00611 D64 1.12075 -0.00100 0.00000 -0.00437 -0.00391 1.11684 D65 3.03460 -0.00045 0.00000 0.00477 0.00488 3.03949 D66 -1.11553 -0.00058 0.00000 -0.02715 -0.02753 -1.14306 D67 -1.05377 0.00011 0.00000 0.01788 0.01988 -1.03389 D68 0.86009 0.00066 0.00000 0.02702 0.02867 0.88876 D69 2.99314 0.00053 0.00000 -0.00491 -0.00375 2.98939 D70 -2.98087 -0.00132 0.00000 -0.01703 -0.01634 -2.99721 D71 -1.06701 -0.00077 0.00000 -0.00789 -0.00755 -1.07456 D72 1.06604 -0.00090 0.00000 -0.03982 -0.03997 1.02607 D73 0.04571 0.00030 0.00000 0.00782 0.00786 0.05356 D74 1.74935 0.00022 0.00000 0.00491 0.00464 1.75400 D75 -1.47384 0.00013 0.00000 -0.03152 -0.03115 -1.50500 D76 -1.70279 0.00025 0.00000 0.00071 0.00100 -1.70179 D77 0.00086 0.00017 0.00000 -0.00219 -0.00221 -0.00136 D78 3.06084 0.00008 0.00000 -0.03863 -0.03801 3.02284 D79 1.55652 -0.00007 0.00000 -0.01434 -0.01458 1.54194 D80 -3.02302 -0.00014 0.00000 -0.01725 -0.01779 -3.04081 D81 0.03697 -0.00024 0.00000 -0.05368 -0.05359 -0.01662 D82 -1.86334 -0.00045 0.00000 0.00199 0.00247 -1.86087 D83 1.28044 -0.00043 0.00000 0.00234 0.00275 1.28318 D84 -0.00309 -0.00009 0.00000 -0.00060 -0.00063 -0.00372 D85 3.14068 -0.00006 0.00000 -0.00025 -0.00035 3.14033 D86 3.03070 0.00019 0.00000 0.01744 0.01730 3.04800 D87 -0.10871 0.00021 0.00000 0.01779 0.01757 -0.09113 D88 1.84554 0.00037 0.00000 0.01455 0.01402 1.85956 D89 -1.30311 0.00046 0.00000 0.02004 0.01952 -1.28359 D90 0.00164 -0.00020 0.00000 0.00431 0.00439 0.00603 D91 3.13617 -0.00011 0.00000 0.00980 0.00989 -3.13712 D92 -3.06646 -0.00003 0.00000 0.03909 0.03947 -3.02699 D93 0.06806 0.00006 0.00000 0.04458 0.04498 0.11304 D94 0.00408 -0.00004 0.00000 0.00328 0.00333 0.00741 D95 -3.13924 -0.00006 0.00000 0.00295 0.00306 -3.13617 D96 -0.00355 0.00014 0.00000 -0.00461 -0.00472 -0.00827 D97 -3.13946 0.00006 0.00000 -0.00914 -0.00917 3.13455 Item Value Threshold Converged? Maximum Force 0.006197 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.354336 0.001800 NO RMS Displacement 0.058970 0.001200 NO Predicted change in Energy=-7.437159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296082 -0.515046 2.368310 2 6 0 3.094515 -0.974057 0.059660 3 6 0 2.463910 1.363138 0.714825 4 6 0 2.180185 -1.250445 1.142292 5 6 0 -0.303205 -0.331924 0.795292 6 6 0 -0.133730 1.011385 0.648464 7 6 0 3.180194 0.566805 -0.248557 8 6 0 2.566536 1.030040 2.116688 9 6 0 -0.487289 -0.926850 -0.561211 10 8 0 -0.425644 0.112071 -1.514191 11 6 0 -0.203005 1.313835 -0.810849 12 8 0 -0.114337 2.323517 -1.486925 13 8 0 -0.670177 -2.059581 -0.973253 14 1 0 3.189427 -0.846801 2.965536 15 1 0 1.390106 -0.631270 3.016836 16 1 0 2.826926 -1.523521 -0.878251 17 1 0 4.141041 -1.275038 0.346086 18 1 0 1.847681 2.194572 0.356157 19 1 0 1.364822 -1.972665 1.012444 20 1 0 -0.401845 -0.943929 1.690285 21 1 0 -0.072237 1.785384 1.413944 22 1 0 4.282162 0.796749 -0.209110 23 1 0 2.830106 0.767618 -1.293431 24 1 0 1.870532 1.633832 2.751260 25 1 0 3.615209 1.194150 2.488269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485569 0.000000 3 C 2.507938 2.507864 0.000000 4 C 1.434352 1.443773 2.663464 0.000000 5 C 3.043717 3.535250 3.246018 2.670453 0.000000 6 C 3.345422 3.835392 2.622187 3.273217 1.361896 7 C 2.966487 1.573720 1.440595 2.497374 3.745852 8 C 1.588631 2.920022 1.444543 2.509846 3.440414 9 C 4.061876 3.635523 3.947390 3.181518 1.492623 10 O 4.782770 4.006020 3.857876 3.962789 2.354960 11 C 4.438164 4.106808 3.072873 4.008727 2.301793 12 O 5.360075 4.854138 3.523832 4.995080 3.506502 13 O 4.727614 4.051935 4.938331 3.640714 2.499444 14 H 1.124636 2.910209 3.236650 2.122668 4.144097 15 H 1.120217 3.430365 3.229546 2.126386 2.809300 16 H 3.440782 1.119460 3.316997 2.139028 3.744112 17 H 2.840925 1.125987 3.147811 2.116484 4.565368 18 H 3.404681 3.417998 1.095291 3.549184 3.346989 19 H 2.197788 2.212883 3.524791 1.096941 2.349788 20 H 2.814688 3.858028 3.806130 2.657278 1.088711 21 H 3.436819 4.413266 2.664414 3.789916 2.217897 22 H 3.508335 2.149069 2.116717 3.230418 4.827869 23 H 3.916473 2.221305 2.126461 3.229198 3.922933 24 H 2.223830 3.942579 2.138326 3.317186 3.523513 25 H 2.162368 3.297027 2.121120 3.137992 4.533105 6 7 8 9 10 6 C 0.000000 7 C 3.461848 0.000000 8 C 3.073673 2.487075 0.000000 9 C 2.311941 3.972303 4.508481 0.000000 10 O 2.360309 3.848465 4.793651 1.411144 0.000000 11 C 1.491934 3.510023 4.039971 2.272401 1.410141 12 O 2.506383 3.933641 4.673991 3.400136 2.233417 13 O 3.514053 4.716826 5.437812 1.219142 2.251329 14 H 4.457023 3.511233 2.151991 5.095350 5.835763 15 H 3.260303 3.911852 2.225804 4.051468 4.937581 16 H 4.185940 2.211510 3.944380 3.382389 3.695780 17 H 4.857246 2.160836 3.305675 4.729256 5.122433 18 H 2.326234 2.188811 2.229878 4.004613 3.605970 19 H 3.358972 3.366691 3.417559 2.645833 3.733066 20 H 2.231710 4.344241 3.590216 2.253181 3.374074 21 H 1.090328 3.850604 2.833287 3.380786 3.390996 22 H 4.503510 1.126394 2.899506 5.083545 4.933098 23 H 3.551718 1.120111 3.430342 3.796377 3.328421 24 H 2.970903 3.442769 1.118780 4.805089 5.077624 25 H 4.180051 2.841305 1.124597 5.534298 5.789566 11 12 13 14 15 11 C 0.000000 12 O 1.218359 0.000000 13 O 3.409481 4.447962 0.000000 14 H 5.517067 6.386720 5.646365 0.000000 15 H 4.579586 5.592672 4.712287 1.812910 0.000000 16 H 4.151580 4.880698 3.539225 3.919701 4.246442 17 H 5.187630 5.866667 5.050147 2.819659 3.887800 18 H 2.518514 2.695013 5.119058 4.226001 3.908192 19 H 4.072292 5.185744 2.844603 2.900228 2.411963 20 H 3.375308 4.566567 2.900193 3.812209 2.251350 21 H 2.277973 2.950662 4.565084 4.469260 3.247757 22 H 4.554799 4.826286 5.767859 3.738141 4.561793 23 H 3.119456 3.335867 4.510826 4.568835 4.754881 24 H 4.134075 4.730496 5.828251 2.817612 2.330672 25 H 5.047500 5.566610 6.397924 2.138820 2.926196 16 17 18 19 20 16 H 0.000000 17 H 1.813186 0.000000 18 H 4.038180 4.159062 0.000000 19 H 2.431915 2.939066 4.246143 0.000000 20 H 4.166326 4.749139 4.085394 2.153806 0.000000 21 H 4.960661 5.315846 2.229895 4.043423 2.762997 22 H 2.819417 2.149526 2.863587 4.203894 5.345800 23 H 2.328455 2.928995 2.392175 3.869531 4.719901 24 H 4.904786 4.404725 2.459973 4.035598 3.596417 25 H 4.397793 3.310942 2.944639 4.155841 4.620052 21 22 23 24 25 21 H 0.000000 22 H 4.751052 0.000000 23 H 4.097478 1.812475 0.000000 24 H 2.363416 3.909022 4.246250 0.000000 25 H 3.885999 2.806886 3.885816 1.818345 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.261393 -0.737648 0.945374 2 6 0 1.570913 -0.824420 -1.440786 3 6 0 1.373012 1.326947 -0.167272 4 6 0 1.472057 -1.333651 -0.093421 5 6 0 -0.770903 -0.687921 1.204068 6 6 0 -0.759994 0.673914 1.211025 7 6 0 1.413515 0.740849 -1.482629 8 6 0 2.286706 0.847523 0.843678 9 6 0 -1.696092 -1.138473 0.122887 10 8 0 -2.235220 0.004263 -0.505463 11 6 0 -1.679368 1.133856 0.129788 12 8 0 -2.033648 2.218747 -0.296704 13 8 0 -2.051319 -2.229175 -0.290016 14 1 0 3.344783 -1.026337 0.857460 15 1 0 1.910398 -1.037361 1.966090 16 1 0 0.821695 -1.289061 -2.130694 17 1 0 2.595583 -1.028015 -1.860844 18 1 0 0.638730 2.113899 0.035705 19 1 0 0.757161 -2.129035 0.150641 20 1 0 -0.308552 -1.407516 1.877645 21 1 0 -0.285454 1.355092 1.917866 22 1 0 2.322555 1.096138 -2.044927 23 1 0 0.512241 1.018326 -2.087081 24 1 0 2.075986 1.284608 1.851756 25 1 0 3.348944 1.092742 0.567566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1454587 0.7108691 0.5869826 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.6530459954 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.005722 -0.003254 -0.004850 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.614396330741E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 0.002244369 0.004375355 0.006087943 2 6 -0.001556999 -0.003583553 0.002086293 3 6 -0.000185906 0.003524598 0.004817565 4 6 -0.002349744 -0.005076721 -0.004093880 5 6 -0.000414943 0.000415661 -0.001749831 6 6 -0.001766620 -0.004919310 0.000036400 7 6 0.002441098 0.000676790 -0.001588528 8 6 -0.000527175 0.001254641 -0.005216204 9 6 0.000572662 0.000819038 0.000307162 10 8 -0.000134801 -0.003213044 0.001816708 11 6 -0.000674012 0.000242075 -0.000931158 12 8 0.000381771 0.002150261 -0.000168948 13 8 0.000247780 0.002109461 -0.001392821 14 1 0.000454356 -0.000285958 -0.000123456 15 1 0.000430375 -0.000409955 0.000333943 16 1 -0.000563488 -0.000076358 0.000262631 17 1 -0.000146750 0.000603729 0.000017510 18 1 -0.000028229 0.001130438 0.001630973 19 1 0.001451923 -0.000647263 -0.002357454 20 1 -0.000418351 0.001687872 0.001816394 21 1 0.000539599 0.000032290 -0.001050231 22 1 -0.000030802 -0.000251154 0.000014955 23 1 -0.000185387 -0.000175692 -0.000387901 24 1 0.000367754 -0.000088579 -0.000144237 25 1 -0.000148481 -0.000294624 -0.000023826 ------------------------------------------------------------------- Cartesian Forces: Max 0.006087943 RMS 0.001940857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006516142 RMS 0.000987797 Search for a saddle point. Step number 36 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03327 -0.00107 0.00155 0.00512 0.00613 Eigenvalues --- 0.00929 0.01219 0.01307 0.01697 0.01786 Eigenvalues --- 0.02477 0.02686 0.02990 0.03050 0.03256 Eigenvalues --- 0.03598 0.03664 0.03762 0.03940 0.04013 Eigenvalues --- 0.04067 0.04178 0.04257 0.04459 0.04764 Eigenvalues --- 0.05050 0.05539 0.06191 0.06685 0.07071 Eigenvalues --- 0.07291 0.07788 0.08207 0.08461 0.09205 Eigenvalues --- 0.09552 0.11233 0.11744 0.12918 0.14734 Eigenvalues --- 0.15507 0.16512 0.20111 0.25874 0.28899 Eigenvalues --- 0.31308 0.35054 0.35543 0.36119 0.36678 Eigenvalues --- 0.37317 0.37622 0.37989 0.38049 0.38297 Eigenvalues --- 0.39143 0.39533 0.39946 0.41058 0.42475 Eigenvalues --- 0.43206 0.44511 0.45709 0.49108 0.49941 Eigenvalues --- 0.70563 0.96599 1.29088 1.31910 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D78 1 0.60002 0.50379 0.13820 0.13356 0.13134 D27 D92 A20 D21 D93 1 -0.12047 -0.12040 -0.11751 -0.11104 -0.11003 RFO step: Lambda0=1.636429031D-07 Lambda=-1.67387507D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06873148 RMS(Int)= 0.00293085 Iteration 2 RMS(Cart)= 0.00363705 RMS(Int)= 0.00075439 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00075437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71053 0.00652 0.00000 0.02774 0.02766 2.73819 R2 3.00208 0.00108 0.00000 -0.00637 -0.00673 2.99535 R3 2.12525 0.00038 0.00000 -0.00045 -0.00045 2.12480 R4 2.11690 -0.00011 0.00000 -0.00118 -0.00118 2.11573 R5 2.72834 -0.00225 0.00000 -0.01038 -0.01010 2.71824 R6 2.97390 0.00298 0.00000 0.00898 0.00879 2.98269 R7 2.11547 -0.00005 0.00000 -0.00128 -0.00128 2.11419 R8 2.12781 -0.00029 0.00000 -0.00007 -0.00007 2.12773 R9 4.95522 0.00138 0.00000 -0.01476 -0.01504 4.94018 R10 2.72233 0.00310 0.00000 0.01157 0.01127 2.73360 R11 2.72979 -0.00355 0.00000 -0.02365 -0.02381 2.70598 R12 2.06980 0.00034 0.00000 0.00162 0.00162 2.07142 R13 5.04642 0.00098 0.00000 0.02118 0.02170 5.06812 R14 2.07292 -0.00037 0.00000 -0.00440 -0.00440 2.06852 R15 2.57361 -0.00168 0.00000 -0.00180 -0.00119 2.57242 R16 2.82065 -0.00014 0.00000 -0.00068 -0.00066 2.81999 R17 2.05737 0.00058 0.00000 0.00326 0.00326 2.06063 R18 2.81935 0.00036 0.00000 0.00127 0.00135 2.82069 R19 2.06042 -0.00068 0.00000 -0.00229 -0.00229 2.05813 R20 2.12858 -0.00008 0.00000 -0.00135 -0.00135 2.12722 R21 2.11670 0.00039 0.00000 0.00233 0.00233 2.11904 R22 2.11419 -0.00036 0.00000 0.00010 0.00010 2.11429 R23 2.12518 -0.00019 0.00000 0.00300 0.00300 2.12819 R24 2.66668 -0.00212 0.00000 -0.00504 -0.00518 2.66149 R25 2.30384 -0.00153 0.00000 -0.00181 -0.00181 2.30203 R26 2.66478 0.00041 0.00000 0.00021 0.00010 2.66488 R27 2.30237 0.00190 0.00000 0.00185 0.00185 2.30421 A1 1.95738 -0.00096 0.00000 -0.01282 -0.01422 1.94316 A2 1.94642 -0.00006 0.00000 -0.00249 -0.00224 1.94418 A3 1.95660 0.00036 0.00000 -0.00890 -0.00828 1.94832 A4 1.80882 0.00088 0.00000 0.00705 0.00784 1.81667 A5 1.90741 0.00006 0.00000 0.01810 0.01807 1.92548 A6 1.88009 -0.00023 0.00000 0.00115 0.00078 1.88087 A7 1.94849 0.00082 0.00000 -0.00115 -0.00444 1.94405 A8 1.96374 -0.00082 0.00000 -0.00073 0.00013 1.96388 A9 1.92483 0.00022 0.00000 0.00220 0.00305 1.92788 A10 1.90658 0.00022 0.00000 -0.00100 0.00041 1.90699 A11 1.83479 -0.00080 0.00000 -0.00831 -0.00763 1.82716 A12 1.87978 0.00037 0.00000 0.00888 0.00838 1.88816 A13 1.98393 -0.00185 0.00000 -0.06601 -0.06734 1.91659 A14 1.63485 0.00140 0.00000 0.02906 0.03025 1.66510 A15 1.08851 0.00049 0.00000 0.04912 0.05210 1.14061 A16 2.07852 -0.00058 0.00000 0.01558 0.01525 2.09377 A17 2.07187 0.00057 0.00000 0.01951 0.02164 2.09352 A18 2.13270 0.00001 0.00000 -0.03464 -0.03698 2.09572 A19 2.08476 -0.00125 0.00000 -0.00589 -0.00652 2.07823 A20 1.58066 0.00088 0.00000 0.00151 0.00231 1.58296 A21 2.09301 0.00231 0.00000 0.04525 0.04528 2.13829 A22 2.01047 -0.00077 0.00000 -0.00682 -0.00799 2.00249 A23 2.10366 -0.00105 0.00000 -0.04085 -0.04059 2.06307 A24 1.06996 0.00092 0.00000 -0.00311 -0.00254 1.06742 A25 1.81064 0.00050 0.00000 -0.01152 -0.01204 1.79859 A26 1.66663 -0.00041 0.00000 0.02202 0.02194 1.68857 A27 1.35317 0.00019 0.00000 0.01055 0.01040 1.36357 A28 1.88652 -0.00040 0.00000 -0.01251 -0.01268 1.87384 A29 2.28414 -0.00112 0.00000 -0.04764 -0.04723 2.23692 A30 2.10816 0.00150 0.00000 0.05878 0.05842 2.16657 A31 1.82643 0.00070 0.00000 0.01402 0.01283 1.83926 A32 1.61437 -0.00032 0.00000 -0.01237 -0.01199 1.60238 A33 1.40112 -0.00050 0.00000 -0.01204 -0.01180 1.38932 A34 1.87510 0.00082 0.00000 0.01400 0.01377 1.88887 A35 2.25430 -0.00009 0.00000 0.00974 0.01018 2.26448 A36 2.14769 -0.00073 0.00000 -0.02292 -0.02312 2.12457 A37 1.96405 -0.00032 0.00000 -0.00365 -0.00769 1.95636 A38 1.81964 0.00019 0.00000 -0.00039 0.00096 1.82060 A39 1.91901 -0.00028 0.00000 0.00248 0.00371 1.92272 A40 1.92855 0.00008 0.00000 0.00737 0.00827 1.93682 A41 1.94907 0.00034 0.00000 -0.00325 -0.00193 1.94714 A42 1.87742 -0.00001 0.00000 -0.00224 -0.00285 1.87457 A43 1.94538 0.00193 0.00000 0.01759 0.01566 1.96104 A44 1.90620 -0.00083 0.00000 -0.00140 -0.00107 1.90512 A45 1.82177 -0.00051 0.00000 -0.01380 -0.01296 1.80880 A46 1.96254 -0.00044 0.00000 0.00152 0.00193 1.96446 A47 1.93184 -0.00048 0.00000 -0.00458 -0.00395 1.92789 A48 1.89014 0.00028 0.00000 -0.00083 -0.00115 1.88899 A49 1.89116 0.00034 0.00000 0.00633 0.00642 1.89758 A50 2.34058 0.00217 0.00000 0.02481 0.02476 2.36534 A51 2.05144 -0.00251 0.00000 -0.03113 -0.03118 2.02027 A52 1.87286 0.00057 0.00000 0.00398 0.00393 1.87679 A53 1.89909 -0.00132 0.00000 -0.01185 -0.01168 1.88742 A54 2.35660 -0.00058 0.00000 -0.00781 -0.00790 2.34870 A55 2.02749 0.00190 0.00000 0.01965 0.01956 2.04705 D1 0.73535 0.00053 0.00000 -0.04789 -0.04793 0.68742 D2 -1.35257 0.00129 0.00000 -0.03876 -0.03777 -1.39035 D3 -2.34298 0.00043 0.00000 -0.01949 -0.01853 -2.36150 D4 -1.28456 0.00008 0.00000 -0.04698 -0.04736 -1.33192 D5 2.91070 0.00084 0.00000 -0.03786 -0.03720 2.87350 D6 1.92030 -0.00003 0.00000 -0.01858 -0.01796 1.90234 D7 2.88878 0.00016 0.00000 -0.04044 -0.04104 2.84774 D8 0.80086 0.00092 0.00000 -0.03132 -0.03088 0.76998 D9 -0.18955 0.00005 0.00000 -0.01204 -0.01163 -0.20118 D10 0.12770 -0.00015 0.00000 0.08265 0.08277 0.21047 D11 2.30682 0.00004 0.00000 0.09587 0.09558 2.40240 D12 -1.95821 -0.00028 0.00000 0.08725 0.08726 -1.87095 D13 2.22942 -0.00018 0.00000 0.07732 0.07747 2.30690 D14 -1.87464 0.00001 0.00000 0.09054 0.09029 -1.78436 D15 0.14351 -0.00030 0.00000 0.08192 0.08197 0.22548 D16 -2.05311 0.00002 0.00000 0.08986 0.09035 -1.96276 D17 0.12601 0.00021 0.00000 0.10308 0.10316 0.22917 D18 2.14416 -0.00010 0.00000 0.09446 0.09484 2.23900 D19 -0.87266 0.00034 0.00000 -0.07271 -0.07235 -0.94500 D20 0.97993 0.00013 0.00000 -0.07950 -0.07923 0.90070 D21 2.20528 0.00057 0.00000 -0.09809 -0.09735 2.10793 D22 -3.02365 0.00005 0.00000 -0.06997 -0.06965 -3.09330 D23 -1.17106 -0.00016 0.00000 -0.07676 -0.07653 -1.24759 D24 0.05429 0.00028 0.00000 -0.09536 -0.09465 -0.04037 D25 1.16035 -0.00002 0.00000 -0.08231 -0.08258 1.07777 D26 3.01294 -0.00023 0.00000 -0.08910 -0.08946 2.92347 D27 -2.04490 0.00021 0.00000 -0.10770 -0.10758 -2.15248 D28 0.12527 0.00026 0.00000 0.14759 0.14760 0.27287 D29 2.21572 0.00031 0.00000 0.15431 0.15408 2.36979 D30 -2.05930 0.00027 0.00000 0.15264 0.15296 -1.90634 D31 2.30840 -0.00006 0.00000 0.14511 0.14495 2.45335 D32 -1.88434 -0.00002 0.00000 0.15182 0.15143 -1.73291 D33 0.12383 -0.00006 0.00000 0.15015 0.15031 0.27414 D34 -1.96174 0.00005 0.00000 0.15063 0.15090 -1.81084 D35 0.12870 0.00009 0.00000 0.15735 0.15738 0.28608 D36 2.13687 0.00005 0.00000 0.15568 0.15626 2.29313 D37 0.95367 -0.00019 0.00000 -0.01156 -0.01238 0.94128 D38 -0.94432 -0.00104 0.00000 -0.02445 -0.02490 -0.96922 D39 -3.09321 -0.00039 0.00000 -0.00405 -0.00440 -3.09761 D40 -1.21159 0.00037 0.00000 -0.02151 -0.02118 -1.23277 D41 -3.10958 -0.00048 0.00000 -0.03440 -0.03370 3.13991 D42 1.02472 0.00017 0.00000 -0.01400 -0.01320 1.01152 D43 2.89545 0.00133 0.00000 0.04998 0.04847 2.94391 D44 0.99746 0.00048 0.00000 0.03710 0.03595 1.03341 D45 -1.15143 0.00113 0.00000 0.05749 0.05645 -1.09498 D46 -1.16471 0.00028 0.00000 -0.11641 -0.11600 -1.28071 D47 3.09236 0.00019 0.00000 -0.11842 -0.11772 2.97464 D48 1.00336 -0.00008 0.00000 -0.11841 -0.11840 0.88495 D49 0.73590 0.00037 0.00000 -0.11664 -0.11668 0.61923 D50 -1.29021 0.00029 0.00000 -0.11866 -0.11840 -1.40862 D51 2.90397 0.00002 0.00000 -0.11864 -0.11909 2.78489 D52 -2.39145 0.00033 0.00000 -0.15117 -0.15115 -2.54260 D53 1.86561 0.00024 0.00000 -0.15319 -0.15287 1.71274 D54 -0.22339 -0.00002 0.00000 -0.15317 -0.15355 -0.37694 D55 1.22073 -0.00135 0.00000 -0.06162 -0.06231 1.15842 D56 -0.92653 -0.00138 0.00000 -0.07407 -0.07426 -1.00079 D57 -3.04308 -0.00110 0.00000 -0.07079 -0.07130 -3.11439 D58 -0.86913 0.00017 0.00000 -0.00757 -0.00722 -0.87636 D59 -3.01640 0.00013 0.00000 -0.02002 -0.01917 -3.03557 D60 1.15024 0.00042 0.00000 -0.01674 -0.01622 1.13402 D61 2.25770 0.00022 0.00000 0.02870 0.02779 2.28550 D62 0.11044 0.00018 0.00000 0.01625 0.01584 0.12628 D63 -2.00611 0.00047 0.00000 0.01952 0.01880 -1.98731 D64 1.11684 -0.00147 0.00000 -0.04364 -0.04302 1.07382 D65 3.03949 -0.00191 0.00000 -0.05245 -0.05231 2.98718 D66 -1.14306 -0.00029 0.00000 0.00317 0.00327 -1.13980 D67 -1.03389 -0.00029 0.00000 -0.03555 -0.03431 -1.06820 D68 0.88876 -0.00073 0.00000 -0.04435 -0.04360 0.84516 D69 2.98939 0.00089 0.00000 0.01127 0.01197 3.00137 D70 -2.99721 0.00039 0.00000 0.01060 0.01090 -2.98631 D71 -1.07456 -0.00006 0.00000 0.00180 0.00161 -1.07295 D72 1.02607 0.00156 0.00000 0.05742 0.05719 1.08326 D73 0.05356 -0.00034 0.00000 0.03658 0.03614 0.08970 D74 1.75400 -0.00019 0.00000 0.03226 0.03189 1.78589 D75 -1.50500 -0.00023 0.00000 0.03857 0.03859 -1.46641 D76 -1.70179 0.00004 0.00000 0.02066 0.02050 -1.68129 D77 -0.00136 0.00019 0.00000 0.01634 0.01626 0.01490 D78 3.02284 0.00016 0.00000 0.02265 0.02295 3.04579 D79 1.54194 0.00014 0.00000 0.03259 0.03202 1.57396 D80 -3.04081 0.00029 0.00000 0.02827 0.02777 -3.01304 D81 -0.01662 0.00025 0.00000 0.03458 0.03447 0.01785 D82 -1.86087 -0.00034 0.00000 -0.01243 -0.01160 -1.87247 D83 1.28318 -0.00022 0.00000 -0.01624 -0.01541 1.26777 D84 -0.00372 -0.00004 0.00000 -0.01910 -0.01909 -0.02282 D85 3.14033 0.00008 0.00000 -0.02290 -0.02290 3.11743 D86 3.04800 -0.00030 0.00000 -0.03646 -0.03716 3.01084 D87 -0.09113 -0.00017 0.00000 -0.04026 -0.04097 -0.13210 D88 1.85956 0.00046 0.00000 0.00402 0.00291 1.86247 D89 -1.28359 0.00059 0.00000 -0.00125 -0.00211 -1.28570 D90 0.00603 -0.00029 0.00000 -0.00851 -0.00838 -0.00235 D91 -3.13712 -0.00015 0.00000 -0.01378 -0.01339 3.13267 D92 -3.02699 -0.00030 0.00000 -0.01683 -0.01691 -3.04390 D93 0.11304 -0.00017 0.00000 -0.02210 -0.02192 0.09112 D94 0.00741 -0.00013 0.00000 0.01341 0.01367 0.02108 D95 -3.13617 -0.00023 0.00000 0.01657 0.01671 -3.11946 D96 -0.00827 0.00026 0.00000 -0.00352 -0.00375 -0.01202 D97 3.13455 0.00015 0.00000 0.00065 0.00029 3.13484 Item Value Threshold Converged? Maximum Force 0.006516 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.400470 0.001800 NO RMS Displacement 0.068943 0.001200 NO Predicted change in Energy=-1.310827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.280807 -0.495118 2.404123 2 6 0 3.113936 -0.988504 0.111360 3 6 0 2.455036 1.355762 0.720776 4 6 0 2.189722 -1.263166 1.178818 5 6 0 -0.303332 -0.366081 0.763251 6 6 0 -0.131010 0.979492 0.650188 7 6 0 3.097000 0.538979 -0.285843 8 6 0 2.601098 1.028586 2.107169 9 6 0 -0.458627 -0.912659 -0.616610 10 8 0 -0.402311 0.154124 -1.534433 11 6 0 -0.191277 1.337816 -0.797557 12 8 0 -0.106178 2.379542 -1.425527 13 8 0 -0.614079 -2.019687 -1.100653 14 1 0 3.143085 -0.837246 3.039489 15 1 0 1.348258 -0.584085 3.017254 16 1 0 2.914602 -1.608624 -0.798248 17 1 0 4.171011 -1.184848 0.445727 18 1 0 1.873077 2.235405 0.422291 19 1 0 1.390732 -1.989038 0.997417 20 1 0 -0.425680 -0.955710 1.672327 21 1 0 -0.064230 1.740632 1.426321 22 1 0 4.184143 0.810945 -0.392161 23 1 0 2.618187 0.671674 -1.291103 24 1 0 1.969070 1.672323 2.768932 25 1 0 3.674921 1.141457 2.427264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.488834 0.000000 3 C 2.507942 2.510204 0.000000 4 C 1.448988 1.438429 2.671887 0.000000 5 C 3.063802 3.534132 3.251944 2.681934 0.000000 6 C 3.326804 3.833147 2.614229 3.270284 1.361266 7 C 2.995237 1.578374 1.446559 2.493214 3.671783 8 C 1.585069 2.883558 1.431944 2.506630 3.490977 9 C 4.099228 3.646765 3.927310 3.218721 1.492274 10 O 4.809664 4.047002 3.833318 4.011119 2.357915 11 C 4.440901 4.142744 3.051004 4.042316 2.313427 12 O 5.350476 4.906617 3.494933 5.032206 3.516826 13 O 4.794594 4.053444 4.912303 3.691830 2.510998 14 H 1.124395 2.932177 3.264832 2.133637 4.157047 15 H 1.119594 3.424236 3.203401 2.132852 2.802820 16 H 3.449170 1.118781 3.362472 2.133912 3.786461 17 H 2.807832 1.125949 3.078137 2.114016 4.559709 18 H 3.398480 3.468429 1.096148 3.593411 3.408921 19 H 2.236706 2.180733 3.520932 1.094614 2.357684 20 H 2.841257 3.868665 3.814036 2.679255 1.090436 21 H 3.384358 4.390678 2.644356 3.763557 2.221503 22 H 3.625976 2.153345 2.127268 3.278358 4.780983 23 H 3.889721 2.229095 2.131256 3.166655 3.719217 24 H 2.219925 3.931082 2.128689 3.345781 3.652624 25 H 2.149993 3.196068 2.108590 3.089765 4.568162 6 7 8 9 10 6 C 0.000000 7 C 3.389727 0.000000 8 C 3.096710 2.492416 0.000000 9 C 2.300510 3.854756 4.533135 0.000000 10 O 2.351044 3.735274 4.800667 1.408402 0.000000 11 C 1.492647 3.422391 4.041090 2.273512 1.410194 12 O 2.503867 3.866122 4.651275 3.408395 2.247674 13 O 3.506262 4.580698 5.469867 1.218184 2.226761 14 H 4.441733 3.599159 2.155064 5.132745 5.871406 15 H 3.199376 3.902540 2.235748 4.071579 4.932271 16 H 4.251125 2.215407 3.936319 3.449062 3.827683 17 H 4.820120 2.158767 3.181872 4.757751 5.160345 18 H 2.376051 2.208461 2.196643 4.052958 3.652108 19 H 3.353869 3.308924 3.435489 2.680262 3.770731 20 H 2.208304 4.298581 3.645257 2.289579 3.393463 21 H 1.089118 3.790627 2.841573 3.371806 3.376000 22 H 4.442459 1.125677 2.966488 4.957469 4.771976 23 H 3.379562 1.121347 3.417006 3.525880 3.074162 24 H 3.062585 3.447948 1.118833 4.902830 5.142697 25 H 4.203492 2.838648 1.126188 5.529085 5.770069 11 12 13 14 15 11 C 0.000000 12 O 1.219337 0.000000 13 O 3.397565 4.440351 0.000000 14 H 5.529176 6.390759 5.714475 0.000000 15 H 4.540557 5.535050 4.782141 1.812730 0.000000 16 H 4.281120 5.042227 3.565391 3.921154 4.249843 17 H 5.190294 5.873740 5.097582 2.811594 3.865437 18 H 2.560323 2.711578 5.158596 4.231292 3.867660 19 H 4.097882 5.214968 2.902086 2.927016 2.460780 20 H 3.378688 4.563189 2.976065 3.823512 2.256942 21 H 2.263634 2.922842 4.563763 4.419801 3.151270 22 H 4.425634 4.683503 5.615815 3.946715 4.648921 23 H 2.929235 3.218236 4.210373 4.615884 4.663860 24 H 4.183162 4.732896 5.939469 2.783783 2.353392 25 H 5.038404 5.538372 6.390192 2.138442 2.956171 16 17 18 19 20 16 H 0.000000 17 H 1.818138 0.000000 18 H 4.165459 4.120581 0.000000 19 H 2.385646 2.946360 4.290612 0.000000 20 H 4.205653 4.763048 4.126753 2.196047 0.000000 21 H 5.003965 5.239969 2.237418 4.026328 2.731561 22 H 2.762418 2.164583 2.834333 4.192133 5.351042 23 H 2.351708 2.979013 2.436423 3.717978 4.549222 24 H 4.937957 4.290601 2.415161 4.108322 3.720743 25 H 4.306386 3.095851 2.909172 4.130615 4.667223 21 22 23 24 25 21 H 0.000000 22 H 4.713796 0.000000 23 H 3.965152 1.810998 0.000000 24 H 2.437536 3.954875 4.231612 0.000000 25 H 3.916906 2.884043 3.894052 1.818923 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297677 -0.650378 0.981141 2 6 0 1.604302 -0.884089 -1.397705 3 6 0 1.342258 1.324574 -0.233977 4 6 0 1.521605 -1.333766 -0.033876 5 6 0 -0.756190 -0.686103 1.225074 6 6 0 -0.746049 0.674859 1.198166 7 6 0 1.284531 0.657020 -1.515996 8 6 0 2.307334 0.916522 0.742027 9 6 0 -1.686219 -1.145808 0.152415 10 8 0 -2.240534 -0.016083 -0.480083 11 6 0 -1.680989 1.127547 0.126273 12 8 0 -2.036844 2.214744 -0.295806 13 8 0 -2.052685 -2.225536 -0.276378 14 1 0 3.382717 -0.941280 0.932881 15 1 0 1.926791 -0.884221 2.011311 16 1 0 0.925337 -1.455284 -2.079183 17 1 0 2.657167 -0.987611 -1.783088 18 1 0 0.659803 2.154736 -0.018043 19 1 0 0.807220 -2.127446 0.206764 20 1 0 -0.280813 -1.349319 1.948408 21 1 0 -0.259319 1.381016 1.869445 22 1 0 2.075594 1.052734 -2.212257 23 1 0 0.291970 0.808626 -2.015253 24 1 0 2.173111 1.438364 1.722564 25 1 0 3.351351 1.122421 0.373337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1517946 0.7116412 0.5869051 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.9196790416 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.015458 -0.006217 -0.004656 Ang= 1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.594304324090E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 -0.000518966 -0.004455888 -0.006106235 2 6 0.004090864 0.002201413 -0.001322847 3 6 -0.001440077 0.004931941 -0.007585791 4 6 -0.003258686 0.001595157 0.005192904 5 6 0.000080957 0.002983117 -0.001588147 6 6 0.000667681 0.001848847 -0.000220612 7 6 -0.000956342 -0.000199429 0.001613317 8 6 0.003057249 -0.003227946 0.007528706 9 6 -0.000497404 -0.001771595 0.001714310 10 8 0.001270205 0.004800255 -0.000944811 11 6 -0.000278663 -0.000992806 0.000536891 12 8 -0.000042525 -0.001996779 -0.000192551 13 8 -0.000308230 -0.003096026 0.001246121 14 1 -0.000042493 -0.000196937 -0.000497717 15 1 0.000478481 0.000426132 0.000222649 16 1 -0.000039048 0.000504550 -0.000437895 17 1 -0.000069762 -0.000202786 -0.000223691 18 1 -0.000852762 -0.000525194 -0.002135479 19 1 -0.001178844 -0.000773098 0.002978585 20 1 0.000113540 -0.001804516 -0.002319554 21 1 0.000011933 -0.000245736 0.000986715 22 1 -0.000206162 -0.000625171 0.000559765 23 1 -0.000261751 0.000536297 0.000352587 24 1 -0.000013915 -0.000044035 0.000234410 25 1 0.000194716 0.000330235 0.000408370 ------------------------------------------------------------------- Cartesian Forces: Max 0.007585791 RMS 0.002243924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007590891 RMS 0.001146230 Search for a saddle point. Step number 37 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.03325 -0.00153 0.00158 0.00525 0.00619 Eigenvalues --- 0.00929 0.01245 0.01319 0.01700 0.01803 Eigenvalues --- 0.02479 0.02688 0.03009 0.03057 0.03297 Eigenvalues --- 0.03612 0.03678 0.03768 0.03941 0.04045 Eigenvalues --- 0.04070 0.04191 0.04272 0.04474 0.04828 Eigenvalues --- 0.05047 0.05524 0.06196 0.06685 0.07081 Eigenvalues --- 0.07292 0.07784 0.08197 0.08456 0.09204 Eigenvalues --- 0.09537 0.11228 0.11755 0.12964 0.14733 Eigenvalues --- 0.15583 0.16447 0.20135 0.25803 0.28938 Eigenvalues --- 0.31309 0.35035 0.35774 0.36124 0.36684 Eigenvalues --- 0.37300 0.37625 0.37990 0.38048 0.38298 Eigenvalues --- 0.39148 0.39512 0.39938 0.41071 0.42476 Eigenvalues --- 0.43283 0.44481 0.45652 0.49023 0.50004 Eigenvalues --- 0.70551 0.96394 1.29106 1.31914 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D78 1 0.59772 0.50615 0.14133 0.13711 0.13084 D92 A20 D27 D3 A13 1 -0.11757 -0.11753 -0.11575 0.11351 0.10939 RFO step: Lambda0=6.262316480D-06 Lambda=-2.01191339D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06154786 RMS(Int)= 0.00250390 Iteration 2 RMS(Cart)= 0.00308386 RMS(Int)= 0.00079415 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00079414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73819 -0.00573 0.00000 -0.01620 -0.01651 2.72168 R2 2.99535 0.00095 0.00000 0.00416 0.00407 2.99942 R3 2.12480 -0.00025 0.00000 0.00099 0.00099 2.12579 R4 2.11573 -0.00031 0.00000 0.00080 0.00080 2.11652 R5 2.71824 0.00399 0.00000 0.01688 0.01689 2.73513 R6 2.98269 -0.00032 0.00000 0.00158 0.00193 2.98462 R7 2.11419 0.00008 0.00000 -0.00178 -0.00178 2.11241 R8 2.12773 -0.00010 0.00000 -0.00251 -0.00251 2.12523 R9 4.94018 -0.00055 0.00000 -0.07323 -0.07309 4.86709 R10 2.73360 -0.00216 0.00000 -0.00072 -0.00024 2.73337 R11 2.70598 0.00759 0.00000 0.04084 0.04123 2.74721 R12 2.07142 0.00061 0.00000 -0.00084 -0.00084 2.07058 R13 5.06812 -0.00012 0.00000 0.00887 0.00851 5.07663 R14 2.06852 0.00088 0.00000 0.00196 0.00196 2.07048 R15 2.57242 0.00044 0.00000 -0.00476 -0.00490 2.56752 R16 2.81999 -0.00153 0.00000 -0.00637 -0.00621 2.81378 R17 2.06063 -0.00097 0.00000 -0.00425 -0.00425 2.05638 R18 2.82069 -0.00053 0.00000 0.00302 0.00305 2.82374 R19 2.05813 0.00053 0.00000 0.00146 0.00146 2.05960 R20 2.12722 -0.00040 0.00000 -0.00136 -0.00136 2.12586 R21 2.11904 -0.00014 0.00000 0.00193 0.00193 2.12097 R22 2.11429 0.00012 0.00000 -0.00097 -0.00097 2.11332 R23 2.12819 0.00033 0.00000 -0.00249 -0.00249 2.12570 R24 2.66149 0.00312 0.00000 0.00758 0.00736 2.66885 R25 2.30203 0.00236 0.00000 0.00154 0.00154 2.30358 R26 2.66488 -0.00110 0.00000 -0.00546 -0.00577 2.65911 R27 2.30421 -0.00161 0.00000 -0.00138 -0.00138 2.30283 A1 1.94316 0.00221 0.00000 0.01024 0.00714 1.95030 A2 1.94418 -0.00079 0.00000 -0.00170 -0.00093 1.94325 A3 1.94832 -0.00030 0.00000 0.00586 0.00678 1.95509 A4 1.81667 -0.00048 0.00000 -0.00472 -0.00397 1.81270 A5 1.92548 -0.00107 0.00000 -0.00783 -0.00666 1.91882 A6 1.88087 0.00035 0.00000 -0.00312 -0.00362 1.87725 A7 1.94405 -0.00014 0.00000 -0.02143 -0.02523 1.91882 A8 1.96388 0.00046 0.00000 0.01659 0.01740 1.98128 A9 1.92788 -0.00002 0.00000 -0.00256 -0.00155 1.92632 A10 1.90699 -0.00074 0.00000 -0.01091 -0.00881 1.89818 A11 1.82716 0.00049 0.00000 0.01354 0.01392 1.84108 A12 1.88816 -0.00006 0.00000 0.00503 0.00445 1.89260 A13 1.91659 -0.00015 0.00000 -0.02670 -0.02688 1.88971 A14 1.66510 0.00077 0.00000 0.03364 0.03424 1.69934 A15 1.14061 0.00006 0.00000 0.01543 0.01439 1.15500 A16 2.09377 -0.00194 0.00000 -0.03031 -0.03165 2.06211 A17 2.09352 -0.00035 0.00000 -0.01477 -0.01371 2.07980 A18 2.09572 0.00229 0.00000 0.04492 0.04518 2.14090 A19 2.07823 -0.00098 0.00000 -0.03414 -0.03531 2.04292 A20 1.58296 0.00173 0.00000 -0.01763 -0.01629 1.56667 A21 2.13829 -0.00046 0.00000 -0.02632 -0.02581 2.11248 A22 2.00249 -0.00119 0.00000 0.03494 0.03384 2.03633 A23 2.06307 0.00147 0.00000 0.06227 0.06269 2.12576 A24 1.06742 -0.00037 0.00000 0.00786 0.00656 1.07397 A25 1.79859 0.00011 0.00000 -0.01304 -0.01343 1.78516 A26 1.68857 -0.00055 0.00000 -0.00616 -0.00567 1.68290 A27 1.36357 -0.00019 0.00000 -0.01435 -0.01383 1.34974 A28 1.87384 0.00138 0.00000 0.01841 0.01813 1.89197 A29 2.23692 0.00071 0.00000 0.04017 0.04033 2.27724 A30 2.16657 -0.00205 0.00000 -0.05527 -0.05563 2.11094 A31 1.83926 0.00044 0.00000 0.02197 0.02124 1.86050 A32 1.60238 -0.00046 0.00000 -0.02888 -0.02881 1.57357 A33 1.38932 0.00015 0.00000 -0.01194 -0.01107 1.37825 A34 1.88887 -0.00071 0.00000 -0.01429 -0.01417 1.87470 A35 2.26448 -0.00035 0.00000 -0.00997 -0.00973 2.25475 A36 2.12457 0.00106 0.00000 0.02682 0.02619 2.15076 A37 1.95636 0.00126 0.00000 0.00998 0.00582 1.96218 A38 1.82060 -0.00070 0.00000 -0.01524 -0.01407 1.80653 A39 1.92272 -0.00004 0.00000 0.01304 0.01457 1.93729 A40 1.93682 -0.00001 0.00000 0.01097 0.01194 1.94876 A41 1.94714 -0.00096 0.00000 -0.02080 -0.01948 1.92766 A42 1.87457 0.00043 0.00000 0.00261 0.00206 1.87663 A43 1.96104 -0.00165 0.00000 -0.01483 -0.01660 1.94444 A44 1.90512 0.00007 0.00000 -0.00395 -0.00295 1.90217 A45 1.80880 0.00095 0.00000 0.01656 0.01659 1.82539 A46 1.96446 0.00082 0.00000 0.00024 0.00065 1.96511 A47 1.92789 0.00026 0.00000 -0.00081 -0.00035 1.92754 A48 1.88899 -0.00041 0.00000 0.00461 0.00436 1.89335 A49 1.89758 -0.00131 0.00000 -0.01270 -0.01242 1.88516 A50 2.36534 -0.00209 0.00000 -0.02133 -0.02150 2.34384 A51 2.02027 0.00339 0.00000 0.03401 0.03384 2.05411 A52 1.87679 -0.00002 0.00000 0.00238 0.00218 1.87897 A53 1.88742 0.00067 0.00000 0.00631 0.00637 1.89379 A54 2.34870 0.00102 0.00000 0.00822 0.00813 2.35684 A55 2.04705 -0.00169 0.00000 -0.01444 -0.01453 2.03252 D1 0.68742 0.00001 0.00000 -0.03402 -0.03480 0.65262 D2 -1.39035 0.00063 0.00000 -0.05321 -0.05366 -1.44401 D3 -2.36150 -0.00042 0.00000 -0.06072 -0.06041 -2.42192 D4 -1.33192 -0.00028 0.00000 -0.03348 -0.03374 -1.36566 D5 2.87350 0.00034 0.00000 -0.05267 -0.05260 2.82089 D6 1.90234 -0.00071 0.00000 -0.06018 -0.05936 1.84298 D7 2.84774 0.00002 0.00000 -0.03236 -0.03314 2.81460 D8 0.76998 0.00065 0.00000 -0.05155 -0.05201 0.71797 D9 -0.20118 -0.00040 0.00000 -0.05905 -0.05876 -0.25994 D10 0.21047 0.00003 0.00000 0.10986 0.10959 0.32007 D11 2.40240 -0.00005 0.00000 0.09650 0.09652 2.49893 D12 -1.87095 -0.00002 0.00000 0.10832 0.10855 -1.76239 D13 2.30690 -0.00005 0.00000 0.11031 0.10980 2.41669 D14 -1.78436 -0.00013 0.00000 0.09695 0.09673 -1.68763 D15 0.22548 -0.00010 0.00000 0.10876 0.10876 0.33423 D16 -1.96276 -0.00039 0.00000 0.10064 0.10057 -1.86219 D17 0.22917 -0.00047 0.00000 0.08728 0.08750 0.31667 D18 2.23900 -0.00044 0.00000 0.09910 0.09953 2.33854 D19 -0.94500 -0.00094 0.00000 -0.10536 -0.10404 -1.04904 D20 0.90070 -0.00014 0.00000 -0.12541 -0.12488 0.77582 D21 2.10793 -0.00063 0.00000 -0.08429 -0.08298 2.02495 D22 -3.09330 -0.00021 0.00000 -0.08723 -0.08627 3.10362 D23 -1.24759 0.00059 0.00000 -0.10728 -0.10711 -1.35470 D24 -0.04037 0.00010 0.00000 -0.06616 -0.06521 -0.10557 D25 1.07777 -0.00043 0.00000 -0.10322 -0.10300 0.97477 D26 2.92347 0.00036 0.00000 -0.12326 -0.12384 2.79963 D27 -2.15248 -0.00012 0.00000 -0.08214 -0.08194 -2.23442 D28 0.27287 -0.00019 0.00000 0.15266 0.15246 0.42533 D29 2.36979 0.00005 0.00000 0.16174 0.16116 2.53096 D30 -1.90634 0.00017 0.00000 0.16268 0.16263 -1.74371 D31 2.45335 -0.00023 0.00000 0.15105 0.15113 2.60448 D32 -1.73291 0.00001 0.00000 0.16013 0.15983 -1.57308 D33 0.27414 0.00013 0.00000 0.16107 0.16130 0.43544 D34 -1.81084 -0.00038 0.00000 0.15881 0.15931 -1.65154 D35 0.28608 -0.00015 0.00000 0.16789 0.16801 0.45409 D36 2.29313 -0.00003 0.00000 0.16883 0.16948 2.46261 D37 0.94128 -0.00029 0.00000 -0.02876 -0.03016 0.91112 D38 -0.96922 0.00054 0.00000 -0.00794 -0.00890 -0.97812 D39 -3.09761 -0.00062 0.00000 -0.04189 -0.04300 -3.14061 D40 -1.23277 0.00156 0.00000 -0.00193 -0.00169 -1.23446 D41 3.13991 0.00238 0.00000 0.01889 0.01957 -3.12370 D42 1.01152 0.00122 0.00000 -0.01505 -0.01453 0.99700 D43 2.94391 -0.00061 0.00000 -0.03332 -0.03384 2.91007 D44 1.03341 0.00021 0.00000 -0.01250 -0.01257 1.02083 D45 -1.09498 -0.00095 0.00000 -0.04645 -0.04667 -1.14166 D46 -1.28071 0.00016 0.00000 -0.09110 -0.09176 -1.37247 D47 2.97464 0.00024 0.00000 -0.08537 -0.08553 2.88910 D48 0.88495 0.00034 0.00000 -0.08220 -0.08307 0.80189 D49 0.61923 -0.00007 0.00000 -0.08475 -0.08483 0.53440 D50 -1.40862 0.00001 0.00000 -0.07901 -0.07860 -1.48721 D51 2.78489 0.00010 0.00000 -0.07584 -0.07613 2.70876 D52 -2.54260 0.00024 0.00000 -0.09321 -0.09297 -2.63557 D53 1.71274 0.00032 0.00000 -0.08748 -0.08674 1.62600 D54 -0.37694 0.00041 0.00000 -0.08431 -0.08427 -0.46121 D55 1.15842 -0.00073 0.00000 -0.07443 -0.07412 1.08430 D56 -1.00079 -0.00017 0.00000 -0.05790 -0.05809 -1.05888 D57 -3.11439 -0.00039 0.00000 -0.06340 -0.06388 3.10492 D58 -0.87636 -0.00032 0.00000 -0.05319 -0.05211 -0.92847 D59 -3.03557 0.00024 0.00000 -0.03665 -0.03608 -3.07165 D60 1.13402 0.00003 0.00000 -0.04215 -0.04187 1.09216 D61 2.28550 -0.00059 0.00000 -0.04401 -0.04293 2.24256 D62 0.12628 -0.00003 0.00000 -0.02748 -0.02690 0.09939 D63 -1.98731 -0.00025 0.00000 -0.03298 -0.03269 -2.02000 D64 1.07382 0.00013 0.00000 -0.02041 -0.02033 1.05349 D65 2.98718 0.00144 0.00000 -0.00561 -0.00573 2.98146 D66 -1.13980 -0.00057 0.00000 -0.06106 -0.06162 -1.20141 D67 -1.06820 0.00067 0.00000 0.01759 0.01935 -1.04886 D68 0.84516 0.00197 0.00000 0.03238 0.03395 0.87911 D69 3.00137 -0.00003 0.00000 -0.02306 -0.02194 2.97942 D70 -2.98631 -0.00146 0.00000 -0.04342 -0.04310 -3.02941 D71 -1.07295 -0.00015 0.00000 -0.02863 -0.02850 -1.10145 D72 1.08326 -0.00215 0.00000 -0.08407 -0.08439 0.99887 D73 0.08970 0.00044 0.00000 0.02258 0.02316 0.11286 D74 1.78589 -0.00013 0.00000 -0.00569 -0.00556 1.78033 D75 -1.46641 -0.00003 0.00000 0.02287 0.02308 -1.44333 D76 -1.68129 0.00058 0.00000 0.02855 0.02904 -1.65225 D77 0.01490 0.00001 0.00000 0.00028 0.00033 0.01522 D78 3.04579 0.00011 0.00000 0.02884 0.02896 3.07475 D79 1.57396 0.00040 0.00000 0.00076 0.00026 1.57422 D80 -3.01304 -0.00017 0.00000 -0.02751 -0.02846 -3.04150 D81 0.01785 -0.00007 0.00000 0.00104 0.00018 0.01803 D82 -1.87247 -0.00004 0.00000 0.01585 0.01621 -1.85627 D83 1.26777 -0.00027 0.00000 0.00282 0.00355 1.27132 D84 -0.02282 0.00017 0.00000 0.00361 0.00354 -0.01928 D85 3.11743 -0.00006 0.00000 -0.00942 -0.00912 3.10830 D86 3.01084 0.00056 0.00000 0.03747 0.03622 3.04706 D87 -0.13210 0.00033 0.00000 0.02445 0.02355 -0.10855 D88 1.86247 0.00006 0.00000 0.00732 0.00701 1.86948 D89 -1.28570 0.00028 0.00000 0.02394 0.02400 -1.26170 D90 -0.00235 -0.00015 0.00000 -0.00388 -0.00393 -0.00628 D91 3.13267 0.00007 0.00000 0.01273 0.01305 -3.13747 D92 -3.04390 -0.00015 0.00000 -0.02717 -0.02794 -3.07185 D93 0.09112 0.00008 0.00000 -0.01055 -0.01096 0.08016 D94 0.02108 -0.00028 0.00000 -0.00621 -0.00616 0.01492 D95 -3.11946 -0.00010 0.00000 0.00396 0.00412 -3.11535 D96 -0.01202 0.00026 0.00000 0.00612 0.00616 -0.00586 D97 3.13484 0.00007 0.00000 -0.00729 -0.00733 3.12751 Item Value Threshold Converged? Maximum Force 0.007591 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.314972 0.001800 NO RMS Displacement 0.061815 0.001200 NO Predicted change in Energy=-1.574781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246001 -0.498056 2.387430 2 6 0 3.158626 -0.974118 0.150081 3 6 0 2.423538 1.365763 0.710577 4 6 0 2.177514 -1.268652 1.172597 5 6 0 -0.314952 -0.359903 0.749815 6 6 0 -0.122983 0.982601 0.667180 7 6 0 3.025028 0.531848 -0.306756 8 6 0 2.641389 1.012758 2.103903 9 6 0 -0.457358 -0.900196 -0.630365 10 8 0 -0.367489 0.181327 -1.534143 11 6 0 -0.157941 1.351028 -0.780527 12 8 0 -0.040773 2.388258 -1.409357 13 8 0 -0.612173 -2.016109 -1.095912 14 1 0 3.066185 -0.869221 3.061949 15 1 0 1.287851 -0.540036 2.965895 16 1 0 3.075792 -1.631552 -0.750186 17 1 0 4.198910 -1.070463 0.566377 18 1 0 1.848412 2.247559 0.406882 19 1 0 1.376150 -1.998086 1.010752 20 1 0 -0.439758 -1.003487 1.618365 21 1 0 -0.036118 1.716449 1.468295 22 1 0 4.086689 0.837052 -0.519477 23 1 0 2.451511 0.611100 -1.268270 24 1 0 2.078213 1.674493 2.807878 25 1 0 3.735698 1.071611 2.357586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.462773 0.000000 3 C 2.513399 2.515861 0.000000 4 C 1.440253 1.447367 2.685913 0.000000 5 C 3.042918 3.578084 3.237096 2.686439 0.000000 6 C 3.280806 3.855528 2.575551 3.258201 1.358675 7 C 2.987679 1.579393 1.446435 2.479630 3.614835 8 C 1.587223 2.834190 1.453763 2.507457 3.529548 9 C 4.071481 3.699987 3.902853 3.213874 1.488990 10 O 4.761369 4.074943 3.772465 3.988223 2.347797 11 C 4.385659 4.155954 2.981215 4.016437 2.300844 12 O 5.289210 4.896282 3.407704 4.996026 3.505651 13 O 4.754715 4.105748 4.890399 3.672490 2.497611 14 H 1.124918 2.915223 3.307128 2.125777 4.127645 15 H 1.120015 3.408377 3.163591 2.130328 2.740882 16 H 3.437732 1.117838 3.397523 2.153067 3.919724 17 H 2.730886 1.124622 3.017936 2.119628 4.573128 18 H 3.408672 3.487378 1.095702 3.613636 3.405379 19 H 2.214041 2.228561 3.535903 1.095652 2.368873 20 H 2.839054 3.886527 3.825688 2.668171 1.088190 21 H 3.310122 4.379866 2.597503 3.728060 2.214769 22 H 3.690631 2.142416 2.135097 3.307878 4.734791 23 H 3.825782 2.241573 2.118050 3.092956 3.559330 24 H 2.219211 3.904653 2.147844 3.368398 3.755214 25 H 2.164241 3.064489 2.126247 3.051059 4.587148 6 7 8 9 10 6 C 0.000000 7 C 3.325914 0.000000 8 C 3.115579 2.487917 0.000000 9 C 2.310920 3.779218 4.553883 0.000000 10 O 2.355344 3.624710 4.793746 1.412297 0.000000 11 C 1.494261 3.320664 4.033685 2.276006 1.407141 12 O 2.508912 3.749817 4.629146 3.405041 2.234471 13 O 3.512842 4.510441 5.477090 1.219001 2.254028 14 H 4.397153 3.648679 2.154100 5.103871 5.832481 15 H 3.097251 3.857066 2.232994 4.013546 4.848799 16 H 4.367480 2.208960 3.914959 3.610040 3.969547 17 H 4.785811 2.169737 3.021534 4.810616 5.179881 18 H 2.356750 2.199402 2.243529 4.037427 3.598209 19 H 3.354093 3.294722 3.443979 2.694510 3.777117 20 H 2.224780 4.250658 3.714089 2.251170 3.368578 21 H 1.089891 3.731582 2.840462 3.380628 3.388368 22 H 4.376149 1.124955 3.000314 4.866076 4.615109 23 H 3.242221 1.122369 3.401313 3.339530 2.863940 24 H 3.147470 3.450079 1.118321 4.987951 5.202322 25 H 4.213646 2.809825 1.124869 5.513401 5.724885 11 12 13 14 15 11 C 0.000000 12 O 1.218607 0.000000 13 O 3.412243 4.452325 0.000000 14 H 5.485355 6.344835 5.668639 0.000000 15 H 4.438706 5.429823 4.720927 1.811094 0.000000 16 H 4.399288 5.128972 3.724043 3.887623 4.265840 17 H 5.163325 5.817318 5.177255 2.747989 3.809633 18 H 2.497832 2.624413 5.147011 4.271611 3.825370 19 H 4.096179 5.206210 2.896858 2.887553 2.440551 20 H 3.373106 4.564015 2.902142 3.793890 2.239477 21 H 2.281573 2.955035 4.564973 4.341625 3.014535 22 H 4.283598 4.498230 5.527396 4.096267 4.677358 23 H 2.755835 3.064257 4.039566 4.617355 4.539534 24 H 4.240480 4.773326 6.008185 2.740642 2.356645 25 H 5.008618 5.494102 6.353317 2.170530 2.993225 16 17 18 19 20 16 H 0.000000 17 H 1.819218 0.000000 18 H 4.229984 4.069342 0.000000 19 H 2.474678 3.004318 4.314301 0.000000 20 H 4.285276 4.756933 4.156045 2.157764 0.000000 21 H 5.080822 5.149349 2.227134 4.000203 2.753815 22 H 2.677526 2.197791 2.803133 4.210301 5.333543 23 H 2.384874 3.040886 2.418235 3.627422 4.393062 24 H 4.958318 4.129947 2.479112 4.148541 3.863508 25 H 4.171428 2.830454 2.958031 4.099325 4.720902 21 22 23 24 25 21 H 0.000000 22 H 4.660699 0.000000 23 H 3.859907 1.812610 0.000000 24 H 2.503326 3.975748 4.229083 0.000000 25 H 3.928518 2.907869 3.874021 1.820299 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260306 -0.666586 0.974371 2 6 0 1.655643 -0.850008 -1.405964 3 6 0 1.301087 1.333468 -0.207516 4 6 0 1.507282 -1.340009 -0.052169 5 6 0 -0.772637 -0.702885 1.217870 6 6 0 -0.732377 0.655192 1.220219 7 6 0 1.203184 0.661151 -1.484457 8 6 0 2.333055 0.898330 0.719374 9 6 0 -1.695112 -1.143913 0.135454 10 8 0 -2.220312 0.009551 -0.487657 11 6 0 -1.652497 1.131680 0.143579 12 8 0 -1.987713 2.222519 -0.283861 13 8 0 -2.047758 -2.229392 -0.292727 14 1 0 3.337566 -0.990531 0.970990 15 1 0 1.850016 -0.868326 1.996817 16 1 0 1.076110 -1.438351 -2.159327 17 1 0 2.739045 -0.855126 -1.707606 18 1 0 0.619127 2.162170 0.013270 19 1 0 0.806107 -2.144153 0.197147 20 1 0 -0.316885 -1.424258 1.893198 21 1 0 -0.213135 1.327585 1.902962 22 1 0 1.904649 1.106386 -2.242900 23 1 0 0.162159 0.748501 -1.894760 24 1 0 2.280001 1.429908 1.701845 25 1 0 3.353896 1.066258 0.277769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1545827 0.7218658 0.5925993 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.0470239790 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005866 -0.000561 0.000781 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.549108536654E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 0.000669720 0.004785750 0.004245122 2 6 -0.005657262 0.001195706 -0.000294440 3 6 0.003071159 -0.002254275 0.010243370 4 6 0.001297538 -0.001345317 -0.003103147 5 6 0.001165783 -0.005300247 0.001494879 6 6 0.001997958 0.001992693 -0.001414512 7 6 0.000874891 -0.002603588 -0.000157693 8 6 -0.003294376 0.001828352 -0.009798082 9 6 0.000566900 0.001622807 0.000196622 10 8 -0.000560243 -0.004724159 -0.002432135 11 6 -0.000167448 0.000062601 0.002082623 12 8 -0.000040485 0.001808450 -0.000329846 13 8 -0.000244407 0.002478724 -0.001774948 14 1 0.000389964 0.000172077 -0.000124495 15 1 0.000263098 0.000042601 0.000312487 16 1 -0.000886759 -0.000006654 0.000269659 17 1 -0.000092707 0.000243411 -0.000261210 18 1 0.000503847 -0.000023315 0.002246266 19 1 0.002253979 -0.000337302 -0.001899865 20 1 -0.000818045 0.000899090 0.001992751 21 1 -0.001343054 0.000488507 -0.000735286 22 1 0.000065237 0.000259900 0.000537096 23 1 0.000362599 -0.000757033 -0.000441843 24 1 0.000145395 -0.000196871 -0.000552839 25 1 -0.000523282 -0.000331909 -0.000300533 ------------------------------------------------------------------- Cartesian Forces: Max 0.010243370 RMS 0.002425189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009807836 RMS 0.001219984 Search for a saddle point. Step number 38 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03330 -0.00084 0.00157 0.00524 0.00633 Eigenvalues --- 0.00929 0.01278 0.01329 0.01714 0.01799 Eigenvalues --- 0.02497 0.02684 0.03001 0.03047 0.03319 Eigenvalues --- 0.03607 0.03712 0.03769 0.03936 0.04027 Eigenvalues --- 0.04078 0.04198 0.04292 0.04499 0.04961 Eigenvalues --- 0.05070 0.05531 0.06177 0.06688 0.07082 Eigenvalues --- 0.07290 0.07787 0.08179 0.08447 0.09204 Eigenvalues --- 0.09523 0.11215 0.11756 0.12956 0.14620 Eigenvalues --- 0.15576 0.16267 0.20148 0.25744 0.28912 Eigenvalues --- 0.31306 0.34932 0.36019 0.36112 0.36685 Eigenvalues --- 0.37279 0.37629 0.37990 0.38048 0.38299 Eigenvalues --- 0.39143 0.39485 0.39918 0.41094 0.42454 Eigenvalues --- 0.43392 0.44360 0.45572 0.48908 0.50003 Eigenvalues --- 0.70551 0.96052 1.29117 1.31920 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D78 1 0.59298 0.51302 0.14586 0.14175 0.12804 D3 D92 A20 A13 D93 1 0.11815 -0.11694 -0.11372 0.11201 -0.10813 RFO step: Lambda0=1.525684931D-04 Lambda=-1.63678172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06484580 RMS(Int)= 0.00271554 Iteration 2 RMS(Cart)= 0.00335420 RMS(Int)= 0.00075347 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00075345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72168 0.00452 0.00000 0.00332 0.00307 2.72475 R2 2.99942 -0.00123 0.00000 0.00145 0.00120 3.00062 R3 2.12579 0.00015 0.00000 -0.00034 -0.00034 2.12545 R4 2.11652 -0.00007 0.00000 -0.00035 -0.00035 2.11617 R5 2.73513 -0.00447 0.00000 -0.00706 -0.00694 2.72818 R6 2.98462 -0.00327 0.00000 -0.00371 -0.00339 2.98123 R7 2.11241 -0.00015 0.00000 0.00175 0.00175 2.11416 R8 2.12523 -0.00020 0.00000 0.00129 0.00129 2.12652 R9 4.86709 0.00020 0.00000 0.06244 0.06239 4.92948 R10 2.73337 0.00134 0.00000 -0.00283 -0.00263 2.73074 R11 2.74721 -0.00981 0.00000 -0.01744 -0.01735 2.72987 R12 2.07058 -0.00091 0.00000 0.00023 0.00023 2.07081 R13 5.07663 -0.00105 0.00000 -0.01684 -0.01685 5.05978 R14 2.07048 -0.00114 0.00000 0.00000 0.00000 2.07048 R15 2.56752 0.00206 0.00000 0.00165 0.00181 2.56933 R16 2.81378 0.00162 0.00000 0.00344 0.00354 2.81733 R17 2.05638 0.00115 0.00000 0.00168 0.00168 2.05806 R18 2.82374 -0.00017 0.00000 -0.00217 -0.00210 2.82165 R19 2.05960 -0.00032 0.00000 -0.00033 -0.00033 2.05927 R20 2.12586 0.00003 0.00000 0.00087 0.00087 2.12673 R21 2.12097 0.00014 0.00000 -0.00186 -0.00186 2.11911 R22 2.11332 -0.00054 0.00000 0.00052 0.00052 2.11384 R23 2.12570 -0.00059 0.00000 0.00057 0.00057 2.12626 R24 2.66885 -0.00146 0.00000 -0.00257 -0.00279 2.66606 R25 2.30358 -0.00156 0.00000 -0.00045 -0.00045 2.30313 R26 2.65911 0.00274 0.00000 0.00360 0.00336 2.66248 R27 2.30283 0.00171 0.00000 0.00034 0.00034 2.30318 A1 1.95030 -0.00193 0.00000 0.00673 0.00407 1.95437 A2 1.94325 0.00052 0.00000 -0.00231 -0.00162 1.94163 A3 1.95509 0.00072 0.00000 -0.00304 -0.00230 1.95279 A4 1.81270 0.00039 0.00000 -0.00140 -0.00073 1.81196 A5 1.91882 0.00062 0.00000 -0.00419 -0.00313 1.91569 A6 1.87725 -0.00029 0.00000 0.00423 0.00382 1.88107 A7 1.91882 0.00133 0.00000 0.02812 0.02398 1.94280 A8 1.98128 -0.00086 0.00000 -0.01553 -0.01442 1.96686 A9 1.92632 -0.00009 0.00000 -0.00089 0.00006 1.92638 A10 1.89818 0.00054 0.00000 0.00144 0.00336 1.90154 A11 1.84108 -0.00142 0.00000 -0.00997 -0.00921 1.83187 A12 1.89260 0.00044 0.00000 -0.00314 -0.00383 1.88877 A13 1.88971 -0.00132 0.00000 0.03811 0.03727 1.92698 A14 1.69934 0.00077 0.00000 -0.03484 -0.03398 1.66535 A15 1.15500 0.00001 0.00000 -0.02708 -0.02725 1.12775 A16 2.06211 0.00084 0.00000 0.01442 0.01335 2.07547 A17 2.07980 0.00018 0.00000 0.00070 0.00191 2.08171 A18 2.14090 -0.00102 0.00000 -0.01452 -0.01491 2.12599 A19 2.04292 -0.00028 0.00000 0.02473 0.02356 2.06648 A20 1.56667 0.00006 0.00000 0.01225 0.01318 1.57985 A21 2.11248 0.00170 0.00000 0.00483 0.00530 2.11778 A22 2.03633 -0.00052 0.00000 -0.02277 -0.02360 2.01273 A23 2.12576 -0.00145 0.00000 -0.02978 -0.02911 2.09665 A24 1.07397 0.00070 0.00000 0.00021 -0.00025 1.07372 A25 1.78516 -0.00033 0.00000 0.01582 0.01522 1.80038 A26 1.68290 0.00035 0.00000 -0.01098 -0.01063 1.67227 A27 1.34974 0.00067 0.00000 0.00508 0.00554 1.35527 A28 1.89197 -0.00118 0.00000 -0.00680 -0.00699 1.88498 A29 2.27724 -0.00066 0.00000 -0.01294 -0.01262 2.26463 A30 2.11094 0.00181 0.00000 0.01892 0.01874 2.12968 A31 1.86050 -0.00048 0.00000 -0.01582 -0.01662 1.84389 A32 1.57357 0.00060 0.00000 0.01999 0.02022 1.59380 A33 1.37825 0.00027 0.00000 0.00589 0.00640 1.38465 A34 1.87470 0.00017 0.00000 0.00542 0.00532 1.88002 A35 2.25475 0.00004 0.00000 0.00272 0.00310 2.25785 A36 2.15076 -0.00025 0.00000 -0.00913 -0.00947 2.14128 A37 1.96218 -0.00053 0.00000 0.00831 0.00389 1.96606 A38 1.80653 0.00032 0.00000 0.00573 0.00699 1.81352 A39 1.93729 -0.00039 0.00000 -0.01518 -0.01361 1.92368 A40 1.94876 -0.00027 0.00000 -0.01199 -0.01090 1.93786 A41 1.92766 0.00086 0.00000 0.00957 0.01092 1.93858 A42 1.87663 -0.00003 0.00000 0.00255 0.00192 1.87855 A43 1.94444 0.00233 0.00000 0.01151 0.00945 1.95388 A44 1.90217 -0.00046 0.00000 -0.00017 0.00076 1.90293 A45 1.82539 -0.00103 0.00000 -0.00807 -0.00772 1.81768 A46 1.96511 -0.00070 0.00000 -0.00279 -0.00216 1.96295 A47 1.92754 -0.00069 0.00000 0.00107 0.00152 1.92906 A48 1.89335 0.00050 0.00000 -0.00221 -0.00252 1.89083 A49 1.88516 0.00147 0.00000 0.00477 0.00499 1.89015 A50 2.34384 0.00226 0.00000 0.00705 0.00694 2.35078 A51 2.05411 -0.00372 0.00000 -0.01176 -0.01188 2.04223 A52 1.87897 -0.00078 0.00000 -0.00158 -0.00171 1.87726 A53 1.89379 0.00032 0.00000 -0.00174 -0.00156 1.89223 A54 2.35684 -0.00088 0.00000 -0.00227 -0.00238 2.35446 A55 2.03252 0.00056 0.00000 0.00408 0.00397 2.03649 D1 0.65262 -0.00040 0.00000 0.04085 0.04030 0.69292 D2 -1.44401 0.00024 0.00000 0.05286 0.05276 -1.39125 D3 -2.42192 0.00004 0.00000 0.04566 0.04562 -2.37630 D4 -1.36566 -0.00002 0.00000 0.03984 0.03969 -1.32597 D5 2.82089 0.00063 0.00000 0.05184 0.05215 2.87304 D6 1.84298 0.00042 0.00000 0.04464 0.04501 1.88800 D7 2.81460 -0.00051 0.00000 0.03814 0.03752 2.85212 D8 0.71797 0.00014 0.00000 0.05015 0.04998 0.76795 D9 -0.25994 -0.00006 0.00000 0.04295 0.04284 -0.21710 D10 0.32007 -0.00029 0.00000 -0.10675 -0.10697 0.21310 D11 2.49893 0.00010 0.00000 -0.10248 -0.10259 2.39634 D12 -1.76239 -0.00006 0.00000 -0.10919 -0.10904 -1.87143 D13 2.41669 -0.00043 0.00000 -0.10688 -0.10724 2.30945 D14 -1.68763 -0.00004 0.00000 -0.10260 -0.10287 -1.79050 D15 0.33423 -0.00020 0.00000 -0.10932 -0.10932 0.22492 D16 -1.86219 -0.00029 0.00000 -0.10457 -0.10460 -1.96678 D17 0.31667 0.00010 0.00000 -0.10029 -0.10022 0.21645 D18 2.33854 -0.00006 0.00000 -0.10701 -0.10667 2.23187 D19 -1.04904 0.00160 0.00000 0.09882 0.09982 -0.94922 D20 0.77582 0.00115 0.00000 0.11586 0.11626 0.89208 D21 2.02495 0.00128 0.00000 0.09543 0.09595 2.12090 D22 3.10362 0.00051 0.00000 0.08700 0.08794 -3.09163 D23 -1.35470 0.00006 0.00000 0.10403 0.10438 -1.25032 D24 -0.10557 0.00019 0.00000 0.08360 0.08407 -0.02150 D25 0.97477 0.00061 0.00000 0.10276 0.10290 1.07767 D26 2.79963 0.00016 0.00000 0.11979 0.11935 2.91898 D27 -2.23442 0.00029 0.00000 0.09937 0.09903 -2.13539 D28 0.42533 -0.00001 0.00000 -0.15811 -0.15845 0.26688 D29 2.53096 -0.00041 0.00000 -0.16461 -0.16515 2.36580 D30 -1.74371 -0.00045 0.00000 -0.16533 -0.16529 -1.90900 D31 2.60448 0.00016 0.00000 -0.15788 -0.15809 2.44639 D32 -1.57308 -0.00024 0.00000 -0.16437 -0.16479 -1.73787 D33 0.43544 -0.00027 0.00000 -0.16510 -0.16493 0.27051 D34 -1.65154 0.00020 0.00000 -0.16596 -0.16566 -1.81720 D35 0.45409 -0.00020 0.00000 -0.17245 -0.17237 0.28172 D36 2.46261 -0.00023 0.00000 -0.17318 -0.17251 2.29010 D37 0.91112 0.00038 0.00000 0.02693 0.02541 0.93653 D38 -0.97812 0.00006 0.00000 0.01655 0.01542 -0.96270 D39 -3.14061 0.00049 0.00000 0.03133 0.03031 -3.11030 D40 -1.23446 -0.00044 0.00000 0.01344 0.01363 -1.22083 D41 -3.12370 -0.00076 0.00000 0.00306 0.00364 -3.12006 D42 0.99700 -0.00033 0.00000 0.01785 0.01853 1.01552 D43 2.91007 0.00102 0.00000 0.01058 0.00979 2.91986 D44 1.02083 0.00070 0.00000 0.00020 -0.00020 1.02064 D45 -1.14166 0.00113 0.00000 0.01498 0.01469 -1.12697 D46 -1.37247 -0.00036 0.00000 0.10840 0.10786 -1.26461 D47 2.88910 -0.00026 0.00000 0.10367 0.10370 2.99280 D48 0.80189 -0.00062 0.00000 0.10191 0.10120 0.90309 D49 0.53440 0.00015 0.00000 0.09843 0.09815 0.63255 D50 -1.48721 0.00026 0.00000 0.09369 0.09399 -1.39322 D51 2.70876 -0.00010 0.00000 0.09194 0.09149 2.80025 D52 -2.63557 0.00022 0.00000 0.12131 0.12147 -2.51410 D53 1.62600 0.00033 0.00000 0.11657 0.11731 1.74331 D54 -0.46121 -0.00003 0.00000 0.11482 0.11481 -0.34641 D55 1.08430 -0.00004 0.00000 0.06999 0.06976 1.15406 D56 -1.05888 -0.00067 0.00000 0.06366 0.06326 -0.99562 D57 3.10492 -0.00033 0.00000 0.06765 0.06690 -3.11137 D58 -0.92847 0.00071 0.00000 0.04125 0.04212 -0.88635 D59 -3.07165 0.00008 0.00000 0.03491 0.03561 -3.03603 D60 1.09216 0.00042 0.00000 0.03891 0.03925 1.13141 D61 2.24256 0.00062 0.00000 0.01722 0.01788 2.26044 D62 0.09939 -0.00001 0.00000 0.01089 0.01137 0.11076 D63 -2.02000 0.00032 0.00000 0.01489 0.01501 -2.00499 D64 1.05349 -0.00092 0.00000 0.02715 0.02739 1.08089 D65 2.98146 -0.00213 0.00000 0.02023 0.02013 3.00159 D66 -1.20141 -0.00034 0.00000 0.04176 0.04135 -1.16006 D67 -1.04886 -0.00048 0.00000 -0.00194 -0.00023 -1.04909 D68 0.87911 -0.00169 0.00000 -0.00886 -0.00750 0.87161 D69 2.97942 0.00010 0.00000 0.01267 0.01372 2.99315 D70 -3.02941 0.00081 0.00000 0.02463 0.02505 -3.00436 D71 -1.10145 -0.00039 0.00000 0.01771 0.01779 -1.08366 D72 0.99887 0.00139 0.00000 0.03924 0.03901 1.03788 D73 0.11286 -0.00062 0.00000 -0.03030 -0.03012 0.08273 D74 1.78033 -0.00008 0.00000 -0.01198 -0.01199 1.76833 D75 -1.44333 -0.00060 0.00000 -0.02604 -0.02591 -1.46924 D76 -1.65225 -0.00054 0.00000 -0.02239 -0.02222 -1.67446 D77 0.01522 0.00001 0.00000 -0.00408 -0.00409 0.01114 D78 3.07475 -0.00051 0.00000 -0.01814 -0.01801 3.05674 D79 1.57422 -0.00009 0.00000 -0.01201 -0.01209 1.56213 D80 -3.04150 0.00046 0.00000 0.00630 0.00604 -3.03546 D81 0.01803 -0.00006 0.00000 -0.00775 -0.00788 0.01015 D82 -1.85627 0.00048 0.00000 -0.00777 -0.00735 -1.86362 D83 1.27132 0.00066 0.00000 -0.00159 -0.00120 1.27012 D84 -0.01928 0.00002 0.00000 0.00369 0.00360 -0.01568 D85 3.10830 0.00020 0.00000 0.00987 0.00975 3.11805 D86 3.04706 -0.00051 0.00000 -0.00720 -0.00727 3.03979 D87 -0.10855 -0.00033 0.00000 -0.00102 -0.00111 -0.10966 D88 1.86948 -0.00035 0.00000 -0.00640 -0.00693 1.86255 D89 -1.26170 -0.00047 0.00000 -0.01427 -0.01467 -1.27637 D90 -0.00628 -0.00006 0.00000 0.00311 0.00323 -0.00306 D91 -3.13747 -0.00017 0.00000 -0.00476 -0.00451 3.14121 D92 -3.07185 0.00041 0.00000 0.01551 0.01535 -3.05650 D93 0.08016 0.00029 0.00000 0.00764 0.00761 0.08776 D94 0.01492 -0.00005 0.00000 -0.00158 -0.00144 0.01348 D95 -3.11535 -0.00024 0.00000 -0.00672 -0.00649 -3.12184 D96 -0.00586 0.00007 0.00000 -0.00080 -0.00095 -0.00682 D97 3.12751 0.00015 0.00000 0.00538 0.00514 3.13266 Item Value Threshold Converged? Maximum Force 0.009808 0.000450 NO RMS Force 0.001220 0.000300 NO Maximum Displacement 0.343537 0.001800 NO RMS Displacement 0.064541 0.001200 NO Predicted change in Energy=-1.177116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275538 -0.503732 2.386904 2 6 0 3.113807 -0.979880 0.103482 3 6 0 2.448333 1.368194 0.716900 4 6 0 2.177036 -1.262748 1.164940 5 6 0 -0.309596 -0.351487 0.770753 6 6 0 -0.132121 0.991451 0.654048 7 6 0 3.101373 0.550453 -0.279590 8 6 0 2.602255 1.025603 2.111805 9 6 0 -0.462093 -0.916945 -0.600262 10 8 0 -0.388875 0.143800 -1.527553 11 6 0 -0.181117 1.331696 -0.798994 12 8 0 -0.082326 2.360101 -1.445578 13 8 0 -0.619687 -2.037651 -1.052553 14 1 0 3.139666 -0.854114 3.015833 15 1 0 1.346154 -0.586914 3.006055 16 1 0 2.919710 -1.586265 -0.816442 17 1 0 4.166257 -1.185339 0.444717 18 1 0 1.855135 2.232009 0.396317 19 1 0 1.372598 -1.990121 1.009168 20 1 0 -0.424786 -0.963743 1.664039 21 1 0 -0.057857 1.749148 1.433707 22 1 0 4.191413 0.815848 -0.368724 23 1 0 2.633302 0.693627 -1.288506 24 1 0 1.968267 1.659983 2.780299 25 1 0 3.675578 1.138998 2.429807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478594 0.000000 3 C 2.514534 2.516464 0.000000 4 C 1.441875 1.443693 2.682574 0.000000 5 C 3.052546 3.543983 3.250596 2.677521 0.000000 6 C 3.321924 3.837358 2.608569 3.267205 1.359632 7 C 2.983873 1.577599 1.445045 2.495749 3.681226 8 C 1.587857 2.883923 1.444583 2.512751 3.489079 9 C 4.072901 3.645034 3.927767 3.193825 1.490865 10 O 4.779264 4.023892 3.819223 3.976405 2.352404 11 C 4.421978 4.124848 3.035338 4.018589 2.305150 12 O 5.333759 4.875482 3.473388 5.004454 3.509485 13 O 4.750273 4.048983 4.913603 3.652315 2.502748 14 H 1.124739 2.915180 3.271344 2.125898 4.146134 15 H 1.119831 3.421103 3.205851 2.129981 2.791686 16 H 3.442131 1.118765 3.361869 2.140585 3.804245 17 H 2.794906 1.125303 3.089641 2.117006 4.564523 18 H 3.409319 3.462115 1.095825 3.592733 3.391271 19 H 2.218740 2.207411 3.538489 1.095653 2.360452 20 H 2.833000 3.867459 3.819662 2.666079 1.089076 21 H 3.380649 4.390506 2.634374 3.760120 2.217104 22 H 3.606294 2.146824 2.126498 3.275729 4.787500 23 H 3.882049 2.229157 2.123890 3.170959 3.740783 24 H 2.220549 3.930202 2.138508 3.345942 3.643206 25 H 2.158823 3.196407 2.119601 3.100629 4.566795 6 7 8 9 10 6 C 0.000000 7 C 3.394354 0.000000 8 C 3.098876 2.488705 0.000000 9 C 2.307412 3.867089 4.529793 0.000000 10 O 2.354531 3.728889 4.792636 1.410819 0.000000 11 C 1.493150 3.413922 4.039010 2.274825 1.408921 12 O 2.506813 3.843214 4.652186 3.405556 2.238902 13 O 3.510793 4.598047 5.456885 1.218764 2.244466 14 H 4.437199 3.582470 2.153931 5.104190 5.838561 15 H 3.195069 3.894850 2.231073 4.047740 4.908958 16 H 4.256834 2.210605 3.936657 3.454174 3.800729 17 H 4.822685 2.161382 3.180181 4.752436 5.138647 18 H 2.356820 2.199452 2.226320 4.034678 3.619044 19 H 3.358579 3.332277 3.438380 2.666094 3.753845 20 H 2.220026 4.301660 3.649790 2.265092 3.378491 21 H 1.089719 3.788534 2.838931 3.377645 3.384638 22 H 4.446329 1.125418 2.953378 4.971046 4.772166 23 H 3.392607 1.121383 3.416619 3.556557 3.081073 24 H 3.062598 3.446433 1.118598 4.896468 5.139311 25 H 4.204005 2.831418 1.125169 5.525263 5.759418 11 12 13 14 15 11 C 0.000000 12 O 1.218790 0.000000 13 O 3.407218 4.447858 0.000000 14 H 5.509834 6.373116 5.664385 0.000000 15 H 4.526811 5.526526 4.737242 1.813333 0.000000 16 H 4.257926 4.998184 3.575868 3.907782 4.252795 17 H 5.175128 5.847549 5.086601 2.788232 3.856364 18 H 2.526985 2.676330 5.143342 4.246886 3.875064 19 H 4.088758 5.202596 2.867429 2.905124 2.440747 20 H 3.375640 4.564530 2.927651 3.813749 2.253715 21 H 2.274733 2.943492 4.564755 4.416362 3.146540 22 H 4.423827 4.670030 5.635313 3.917930 4.631670 23 H 2.927065 3.190054 4.254115 4.602091 4.662595 24 H 4.187954 4.749014 5.921212 2.783584 2.342336 25 H 5.033526 5.534577 6.377086 2.145490 2.955850 16 17 18 19 20 16 H 0.000000 17 H 1.818006 0.000000 18 H 4.145277 4.125760 0.000000 19 H 2.426831 2.961556 4.293578 0.000000 20 H 4.210223 4.755368 4.125287 2.170920 0.000000 21 H 5.005403 5.237600 2.229097 4.025986 2.747265 22 H 2.754601 2.160340 2.837075 4.209247 5.348678 23 H 2.345801 2.980693 2.410558 3.751158 4.562489 24 H 4.937602 4.287419 2.454258 4.100608 3.722456 25 H 4.305407 3.095786 2.940028 4.136824 4.671285 21 22 23 24 25 21 H 0.000000 22 H 4.709150 0.000000 23 H 3.970756 1.813462 0.000000 24 H 2.434428 3.946046 4.234535 0.000000 25 H 3.911909 2.863963 3.887228 1.819115 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.274662 -0.688049 0.961932 2 6 0 1.595911 -0.854555 -1.416093 3 6 0 1.339506 1.334955 -0.202464 4 6 0 1.493533 -1.339407 -0.060112 5 6 0 -0.766936 -0.691196 1.220208 6 6 0 -0.747287 0.668279 1.213682 7 6 0 1.296807 0.692364 -1.496067 8 6 0 2.311526 0.887488 0.767985 9 6 0 -1.688083 -1.143864 0.138886 10 8 0 -2.226352 -0.002105 -0.491243 11 6 0 -1.670120 1.130886 0.134854 12 8 0 -2.018530 2.218174 -0.291602 13 8 0 -2.041330 -2.229624 -0.287408 14 1 0 3.356188 -0.991263 0.903608 15 1 0 1.905460 -0.934428 1.990041 16 1 0 0.913293 -1.393443 -2.119846 17 1 0 2.650074 -0.966463 -1.793617 18 1 0 0.639340 2.149504 0.014585 19 1 0 0.785212 -2.138156 0.186343 20 1 0 -0.300101 -1.391154 1.911735 21 1 0 -0.250432 1.355628 1.897916 22 1 0 2.104874 1.089563 -2.171216 23 1 0 0.312519 0.871098 -2.002753 24 1 0 2.180145 1.380675 1.763357 25 1 0 3.356027 1.095483 0.404996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1484945 0.7167499 0.5898806 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2516589509 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001513 0.001798 0.001036 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.648329858996E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 0.000721997 0.001462456 0.000638673 2 6 -0.001431825 -0.000109504 0.000777409 3 6 0.000719897 -0.000333482 0.003581137 4 6 -0.000687398 0.000321007 -0.001036578 5 6 0.000447949 -0.001654521 0.000045760 6 6 0.000685917 0.000908581 -0.000751649 7 6 -0.000167542 -0.000213691 -0.000051116 8 6 -0.000409533 -0.000037741 -0.003564354 9 6 0.000298796 0.000405407 0.000419257 10 8 -0.000044041 -0.001321349 -0.001030727 11 6 -0.000161217 -0.000340970 0.000839568 12 8 0.000028387 0.000478302 -0.000149288 13 8 -0.000203450 0.000708120 -0.000596720 14 1 0.000137738 -0.000042963 -0.000134758 15 1 0.000404728 -0.000042542 0.000348305 16 1 -0.000234586 0.000046548 0.000038065 17 1 -0.000089899 -0.000011462 -0.000045539 18 1 -0.000015307 0.000005002 0.000863923 19 1 0.000810200 -0.000399472 -0.000225739 20 1 -0.000495787 0.000172026 0.000472760 21 1 -0.000478477 0.000167136 -0.000245447 22 1 -0.000039352 -0.000005130 0.000247411 23 1 0.000185834 -0.000079731 -0.000200004 24 1 0.000188320 -0.000040654 -0.000145714 25 1 -0.000171348 -0.000041371 -0.000094633 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581137 RMS 0.000790729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003294219 RMS 0.000415783 Search for a saddle point. Step number 39 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03250 0.00080 0.00104 0.00338 0.00637 Eigenvalues --- 0.00929 0.01221 0.01311 0.01709 0.01782 Eigenvalues --- 0.02413 0.02679 0.02992 0.03050 0.03312 Eigenvalues --- 0.03614 0.03740 0.03785 0.03939 0.04025 Eigenvalues --- 0.04106 0.04230 0.04308 0.04506 0.04979 Eigenvalues --- 0.05297 0.05531 0.06187 0.06698 0.07096 Eigenvalues --- 0.07293 0.07800 0.08136 0.08457 0.09217 Eigenvalues --- 0.09534 0.11243 0.11786 0.13077 0.14677 Eigenvalues --- 0.15697 0.16561 0.20302 0.25816 0.28926 Eigenvalues --- 0.31326 0.35054 0.36092 0.36611 0.36686 Eigenvalues --- 0.37304 0.37652 0.38005 0.38049 0.38300 Eigenvalues --- 0.39157 0.39596 0.39950 0.41075 0.42505 Eigenvalues --- 0.43614 0.44656 0.45737 0.49172 0.50107 Eigenvalues --- 0.70582 0.96452 1.29134 1.31932 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D3 1 0.60777 0.51530 0.15899 0.15393 0.13036 D27 D78 D21 A20 D92 1 -0.12577 0.12330 -0.11479 -0.11131 -0.11046 RFO step: Lambda0=3.207354579D-05 Lambda=-2.90421725D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02567793 RMS(Int)= 0.00046805 Iteration 2 RMS(Cart)= 0.00059374 RMS(Int)= 0.00011612 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72475 0.00088 0.00000 -0.00104 -0.00110 2.72365 R2 3.00062 -0.00040 0.00000 -0.00013 -0.00022 3.00040 R3 2.12545 0.00004 0.00000 0.00032 0.00032 2.12577 R4 2.11617 -0.00014 0.00000 0.00010 0.00010 2.11627 R5 2.72818 -0.00173 0.00000 -0.00505 -0.00506 2.72312 R6 2.98123 -0.00053 0.00000 0.00041 0.00052 2.98175 R7 2.11416 -0.00002 0.00000 0.00064 0.00064 2.11480 R8 2.12652 -0.00010 0.00000 0.00051 0.00051 2.12702 R9 4.92948 0.00013 0.00000 0.05920 0.05919 4.98867 R10 2.73074 -0.00009 0.00000 -0.00156 -0.00144 2.72930 R11 2.72987 -0.00329 0.00000 -0.01336 -0.01336 2.71650 R12 2.07081 -0.00024 0.00000 0.00068 0.00068 2.07149 R13 5.05978 -0.00024 0.00000 -0.00661 -0.00662 5.05316 R14 2.07048 -0.00030 0.00000 0.00023 0.00023 2.07071 R15 2.56933 0.00067 0.00000 -0.00115 -0.00110 2.56823 R16 2.81733 0.00033 0.00000 0.00180 0.00183 2.81915 R17 2.05806 0.00034 0.00000 0.00079 0.00079 2.05885 R18 2.82165 -0.00018 0.00000 -0.00135 -0.00132 2.82032 R19 2.05927 -0.00009 0.00000 -0.00005 -0.00005 2.05922 R20 2.12673 -0.00006 0.00000 0.00033 0.00033 2.12706 R21 2.11911 0.00009 0.00000 -0.00103 -0.00103 2.11808 R22 2.11384 -0.00022 0.00000 0.00061 0.00061 2.11445 R23 2.12626 -0.00019 0.00000 -0.00012 -0.00012 2.12614 R24 2.66606 -0.00020 0.00000 -0.00063 -0.00070 2.66536 R25 2.30313 -0.00040 0.00000 -0.00052 -0.00052 2.30261 R26 2.66248 0.00093 0.00000 0.00119 0.00112 2.66359 R27 2.30318 0.00049 0.00000 0.00022 0.00022 2.30340 A1 1.95437 -0.00043 0.00000 0.00222 0.00196 1.95633 A2 1.94163 -0.00001 0.00000 -0.00166 -0.00160 1.94003 A3 1.95279 0.00033 0.00000 0.00060 0.00068 1.95347 A4 1.81196 0.00024 0.00000 -0.00111 -0.00104 1.81092 A5 1.91569 0.00001 0.00000 -0.00059 -0.00049 1.91521 A6 1.88107 -0.00015 0.00000 0.00034 0.00030 1.88138 A7 1.94280 0.00044 0.00000 0.00868 0.00808 1.95087 A8 1.96686 -0.00026 0.00000 -0.00391 -0.00377 1.96309 A9 1.92638 -0.00005 0.00000 0.00019 0.00035 1.92673 A10 1.90154 0.00011 0.00000 0.00093 0.00122 1.90276 A11 1.83187 -0.00037 0.00000 -0.00447 -0.00438 1.82748 A12 1.88877 0.00013 0.00000 -0.00168 -0.00177 1.88700 A13 1.92698 -0.00076 0.00000 0.00334 0.00324 1.93023 A14 1.66535 0.00087 0.00000 -0.00859 -0.00841 1.65694 A15 1.12775 -0.00005 0.00000 -0.03076 -0.03083 1.09692 A16 2.07547 -0.00018 0.00000 0.00652 0.00626 2.08173 A17 2.08171 0.00008 0.00000 -0.00038 -0.00039 2.08132 A18 2.12599 0.00010 0.00000 -0.00597 -0.00638 2.11961 A19 2.06648 -0.00061 0.00000 0.00855 0.00836 2.07484 A20 1.57985 0.00073 0.00000 0.01206 0.01231 1.59216 A21 2.11778 0.00093 0.00000 -0.00107 -0.00105 2.11673 A22 2.01273 -0.00041 0.00000 -0.00819 -0.00846 2.00426 A23 2.09665 -0.00031 0.00000 -0.00677 -0.00666 2.08999 A24 1.07372 0.00019 0.00000 0.00098 0.00094 1.07466 A25 1.80038 -0.00016 0.00000 -0.00116 -0.00129 1.79909 A26 1.67227 0.00004 0.00000 -0.00475 -0.00469 1.66757 A27 1.35527 0.00033 0.00000 -0.00202 -0.00198 1.35330 A28 1.88498 -0.00021 0.00000 -0.00241 -0.00248 1.88250 A29 2.26463 -0.00030 0.00000 -0.00183 -0.00173 2.26290 A30 2.12968 0.00049 0.00000 0.00506 0.00498 2.13467 A31 1.84389 -0.00003 0.00000 -0.00161 -0.00174 1.84215 A32 1.59380 0.00013 0.00000 0.00172 0.00172 1.59552 A33 1.38465 0.00009 0.00000 -0.00816 -0.00809 1.37656 A34 1.88002 -0.00003 0.00000 0.00167 0.00163 1.88165 A35 2.25785 -0.00010 0.00000 -0.00220 -0.00215 2.25570 A36 2.14128 0.00012 0.00000 0.00144 0.00137 2.14265 A37 1.96606 -0.00010 0.00000 -0.00280 -0.00332 1.96274 A38 1.81352 0.00007 0.00000 0.00050 0.00061 1.81414 A39 1.92368 -0.00008 0.00000 -0.00224 -0.00204 1.92164 A40 1.93786 -0.00016 0.00000 -0.00421 -0.00410 1.93376 A41 1.93858 0.00027 0.00000 0.00795 0.00813 1.94670 A42 1.87855 -0.00001 0.00000 0.00030 0.00022 1.87877 A43 1.95388 0.00083 0.00000 0.00085 0.00066 1.95454 A44 1.90293 -0.00030 0.00000 0.00033 0.00042 1.90335 A45 1.81768 -0.00018 0.00000 -0.00173 -0.00170 1.81598 A46 1.96295 -0.00015 0.00000 -0.00145 -0.00139 1.96156 A47 1.92906 -0.00034 0.00000 0.00249 0.00254 1.93159 A48 1.89083 0.00012 0.00000 -0.00054 -0.00057 1.89026 A49 1.89015 0.00038 0.00000 0.00235 0.00241 1.89257 A50 2.35078 0.00076 0.00000 0.00434 0.00430 2.35508 A51 2.04223 -0.00114 0.00000 -0.00666 -0.00670 2.03553 A52 1.87726 -0.00033 0.00000 -0.00224 -0.00229 1.87497 A53 1.89223 0.00019 0.00000 0.00077 0.00082 1.89305 A54 2.35446 -0.00024 0.00000 -0.00075 -0.00077 2.35369 A55 2.03649 0.00005 0.00000 -0.00003 -0.00006 2.03644 D1 0.69292 0.00015 0.00000 0.00870 0.00864 0.70156 D2 -1.39125 0.00037 0.00000 0.00813 0.00813 -1.38313 D3 -2.37630 -0.00003 0.00000 -0.00224 -0.00226 -2.37856 D4 -1.32597 0.00012 0.00000 0.00975 0.00973 -1.31624 D5 2.87304 0.00033 0.00000 0.00917 0.00922 2.88226 D6 1.88800 -0.00006 0.00000 -0.00120 -0.00117 1.88683 D7 2.85212 0.00009 0.00000 0.01005 0.00999 2.86211 D8 0.76795 0.00031 0.00000 0.00948 0.00947 0.77743 D9 -0.21710 -0.00009 0.00000 -0.00089 -0.00091 -0.21801 D10 0.21310 -0.00011 0.00000 -0.03422 -0.03423 0.17887 D11 2.39634 0.00006 0.00000 -0.03525 -0.03526 2.36108 D12 -1.87143 -0.00002 0.00000 -0.03659 -0.03658 -1.90801 D13 2.30945 -0.00019 0.00000 -0.03574 -0.03577 2.27368 D14 -1.79050 -0.00002 0.00000 -0.03677 -0.03679 -1.82729 D15 0.22492 -0.00010 0.00000 -0.03811 -0.03811 0.18681 D16 -1.96678 -0.00024 0.00000 -0.03617 -0.03616 -2.00295 D17 0.21645 -0.00007 0.00000 -0.03720 -0.03719 0.17926 D18 2.23187 -0.00015 0.00000 -0.03854 -0.03851 2.19336 D19 -0.94922 0.00021 0.00000 0.04133 0.04148 -0.90774 D20 0.89208 0.00049 0.00000 0.05687 0.05702 0.94911 D21 2.12090 0.00044 0.00000 0.05237 0.05244 2.17335 D22 -3.09163 -0.00006 0.00000 0.03648 0.03660 -3.05502 D23 -1.25032 0.00021 0.00000 0.05202 0.05214 -1.19818 D24 -0.02150 0.00016 0.00000 0.04752 0.04756 0.02606 D25 1.07767 -0.00001 0.00000 0.04118 0.04120 1.11887 D26 2.91898 0.00027 0.00000 0.05673 0.05673 2.97571 D27 -2.13539 0.00022 0.00000 0.05223 0.05216 -2.08323 D28 0.26688 0.00010 0.00000 -0.05904 -0.05904 0.20784 D29 2.36580 -0.00010 0.00000 -0.06529 -0.06535 2.30046 D30 -1.90900 -0.00011 0.00000 -0.06569 -0.06568 -1.97468 D31 2.44639 0.00015 0.00000 -0.05738 -0.05737 2.38902 D32 -1.73787 -0.00006 0.00000 -0.06362 -0.06368 -1.80155 D33 0.27051 -0.00007 0.00000 -0.06402 -0.06401 0.20650 D34 -1.81720 0.00016 0.00000 -0.06116 -0.06108 -1.87828 D35 0.28172 -0.00005 0.00000 -0.06741 -0.06739 0.21433 D36 2.29010 -0.00006 0.00000 -0.06781 -0.06772 2.22239 D37 0.93653 0.00021 0.00000 0.01214 0.01188 0.94841 D38 -0.96270 0.00021 0.00000 0.01007 0.00986 -0.95284 D39 -3.11030 0.00012 0.00000 0.00819 0.00805 -3.10225 D40 -1.22083 0.00025 0.00000 0.00797 0.00796 -1.21288 D41 -3.12006 0.00024 0.00000 0.00590 0.00594 -3.11412 D42 1.01552 0.00016 0.00000 0.00402 0.00412 1.01965 D43 2.91986 0.00056 0.00000 0.00443 0.00424 2.92411 D44 1.02064 0.00056 0.00000 0.00236 0.00222 1.02286 D45 -1.12697 0.00047 0.00000 0.00048 0.00041 -1.12656 D46 -1.26461 -0.00028 0.00000 0.04360 0.04351 -1.22110 D47 2.99280 -0.00019 0.00000 0.04749 0.04748 3.04028 D48 0.90309 -0.00025 0.00000 0.04464 0.04455 0.94763 D49 0.63255 0.00019 0.00000 0.03873 0.03866 0.67121 D50 -1.39322 0.00028 0.00000 0.04263 0.04263 -1.35059 D51 2.80025 0.00021 0.00000 0.03977 0.03970 2.83995 D52 -2.51410 0.00012 0.00000 0.07794 0.07796 -2.43615 D53 1.74331 0.00021 0.00000 0.08183 0.08193 1.82524 D54 -0.34641 0.00015 0.00000 0.07898 0.07899 -0.26741 D55 1.15406 -0.00036 0.00000 0.01189 0.01183 1.16589 D56 -0.99562 -0.00048 0.00000 0.01191 0.01183 -0.98379 D57 -3.11137 -0.00028 0.00000 0.01183 0.01172 -3.09965 D58 -0.88635 0.00005 0.00000 0.01109 0.01114 -0.87521 D59 -3.03603 -0.00007 0.00000 0.01110 0.01114 -3.02489 D60 1.13141 0.00013 0.00000 0.01102 0.01103 1.14244 D61 2.26044 0.00012 0.00000 -0.02917 -0.02906 2.23137 D62 0.11076 0.00000 0.00000 -0.02916 -0.02906 0.08169 D63 -2.00499 0.00019 0.00000 -0.02924 -0.02917 -2.03416 D64 1.08089 -0.00061 0.00000 0.00862 0.00875 1.08964 D65 3.00159 -0.00085 0.00000 0.00453 0.00459 3.00617 D66 -1.16006 -0.00036 0.00000 0.01066 0.01065 -1.14941 D67 -1.04909 -0.00020 0.00000 -0.00547 -0.00512 -1.05421 D68 0.87161 -0.00044 0.00000 -0.00957 -0.00929 0.86232 D69 2.99315 0.00005 0.00000 -0.00344 -0.00322 2.98992 D70 -3.00436 -0.00005 0.00000 -0.00103 -0.00093 -3.00529 D71 -1.08366 -0.00029 0.00000 -0.00513 -0.00510 -1.08876 D72 1.03788 0.00020 0.00000 0.00100 0.00097 1.03884 D73 0.08273 -0.00019 0.00000 -0.01289 -0.01283 0.06990 D74 1.76833 -0.00006 0.00000 -0.01105 -0.01104 1.75729 D75 -1.46924 -0.00025 0.00000 -0.00022 -0.00020 -1.46944 D76 -1.67446 -0.00011 0.00000 -0.00654 -0.00649 -1.68095 D77 0.01114 0.00002 0.00000 -0.00470 -0.00470 0.00644 D78 3.05674 -0.00017 0.00000 0.00613 0.00614 3.06289 D79 1.56213 0.00008 0.00000 -0.01678 -0.01674 1.54539 D80 -3.03546 0.00020 0.00000 -0.01494 -0.01494 -3.05040 D81 0.01015 0.00002 0.00000 -0.00411 -0.00411 0.00605 D82 -1.86362 0.00022 0.00000 0.01149 0.01158 -1.85204 D83 1.27012 0.00030 0.00000 0.01631 0.01638 1.28649 D84 -0.01568 0.00003 0.00000 0.00803 0.00802 -0.00767 D85 3.11805 0.00011 0.00000 0.01284 0.01281 3.13086 D86 3.03979 -0.00019 0.00000 0.01690 0.01695 3.05674 D87 -0.10966 -0.00011 0.00000 0.02172 0.02174 -0.08792 D88 1.86255 -0.00005 0.00000 -0.00107 -0.00118 1.86138 D89 -1.27637 -0.00005 0.00000 0.00160 0.00151 -1.27485 D90 -0.00306 -0.00006 0.00000 -0.00016 -0.00013 -0.00319 D91 3.14121 -0.00006 0.00000 0.00252 0.00256 -3.13942 D92 -3.05650 0.00012 0.00000 -0.00986 -0.00987 -3.06637 D93 0.08776 0.00013 0.00000 -0.00718 -0.00718 0.08058 D94 0.01348 -0.00007 0.00000 -0.00798 -0.00795 0.00553 D95 -3.12184 -0.00014 0.00000 -0.01187 -0.01179 -3.13363 D96 -0.00682 0.00008 0.00000 0.00519 0.00515 -0.00167 D97 3.13266 0.00008 0.00000 0.00307 0.00301 3.13567 Item Value Threshold Converged? Maximum Force 0.003294 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.137499 0.001800 NO RMS Displacement 0.025666 0.001200 NO Predicted change in Energy=-1.454526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.286602 -0.499152 2.385353 2 6 0 3.088971 -0.974802 0.085356 3 6 0 2.466634 1.374449 0.725953 4 6 0 2.171745 -1.251939 1.161650 5 6 0 -0.317191 -0.353899 0.775529 6 6 0 -0.143626 0.987927 0.647475 7 6 0 3.130482 0.562638 -0.267132 8 6 0 2.600362 1.033814 2.116106 9 6 0 -0.467077 -0.928508 -0.593019 10 8 0 -0.385831 0.122941 -1.529620 11 6 0 -0.185898 1.316892 -0.807655 12 8 0 -0.084623 2.341004 -1.460854 13 8 0 -0.632193 -2.048883 -1.042695 14 1 0 3.164253 -0.848602 2.996118 15 1 0 1.369038 -0.591385 3.020734 16 1 0 2.849352 -1.555047 -0.841087 17 1 0 4.142132 -1.225961 0.393060 18 1 0 1.845693 2.217287 0.400873 19 1 0 1.369492 -1.984254 1.017344 20 1 0 -0.422429 -0.958579 1.675688 21 1 0 -0.067075 1.750166 1.422432 22 1 0 4.229598 0.801697 -0.309037 23 1 0 2.706063 0.734917 -1.290103 24 1 0 1.947406 1.661227 2.773361 25 1 0 3.666083 1.158024 2.454739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481939 0.000000 3 C 2.509263 2.513294 0.000000 4 C 1.441294 1.441013 2.678564 0.000000 5 C 3.064697 3.530411 3.277092 2.674017 0.000000 6 C 3.337309 3.823345 2.639889 3.262256 1.359051 7 C 2.979128 1.577876 1.444282 2.500657 3.716669 8 C 1.587742 2.897796 1.437512 2.513835 3.497858 9 C 4.078945 3.620472 3.956003 3.185412 1.491832 10 O 4.780785 3.985905 3.845834 3.959094 2.354952 11 C 4.427931 4.095620 3.064506 4.004440 2.305483 12 O 5.336900 4.843247 3.496466 4.987781 3.509701 13 O 4.761570 4.034007 4.944700 3.654631 2.505620 14 H 1.124909 2.914469 3.253041 2.124389 4.158870 15 H 1.119884 3.423685 3.214846 2.129991 2.817927 16 H 3.441150 1.119107 3.344254 2.135880 3.752758 17 H 2.817885 1.125571 3.111309 2.115144 4.559862 18 H 3.392875 3.440164 1.096185 3.566598 3.380744 19 H 2.217672 2.200955 3.545352 1.095773 2.358268 20 H 2.837877 3.854782 3.832976 2.660833 1.089495 21 H 3.395062 4.378796 2.654417 3.754058 2.215431 22 H 3.567517 2.147678 2.123038 3.258082 4.815078 23 H 3.899724 2.227475 2.128570 3.200654 3.820003 24 H 2.221000 3.934106 2.131600 3.336836 3.630492 25 H 2.157316 3.239750 2.115234 3.116576 4.579534 6 7 8 9 10 6 C 0.000000 7 C 3.425953 0.000000 8 C 3.112628 2.486535 0.000000 9 C 2.305682 3.907959 4.538640 0.000000 10 O 2.355124 3.761869 4.799829 1.410449 0.000000 11 C 1.492451 3.443754 4.048674 2.273093 1.409513 12 O 2.505864 3.863219 4.659672 3.404279 2.239477 13 O 3.509642 4.645348 5.470874 1.218488 2.239333 14 H 4.453204 3.555494 2.153110 5.106354 5.833464 15 H 3.227186 3.904422 2.230646 4.067454 4.929051 16 H 4.200053 2.212023 3.938171 3.384197 3.708925 17 H 4.830502 2.158327 3.233037 4.722885 5.100851 18 H 2.351495 2.198813 2.216339 4.028989 3.618395 19 H 3.355620 3.352256 3.439630 2.660987 3.742787 20 H 2.218972 4.325716 3.647035 2.269345 3.383049 21 H 1.089691 3.806471 2.847730 3.375994 3.385865 22 H 4.480478 1.125594 2.930803 5.013283 4.822107 23 H 3.455279 1.120839 3.420931 3.649895 3.160964 24 H 3.056982 3.442552 1.118920 4.885588 5.130883 25 H 4.220073 2.837241 1.125105 5.543055 5.776203 11 12 13 14 15 11 C 0.000000 12 O 1.218906 0.000000 13 O 3.403361 4.443624 0.000000 14 H 5.511948 6.371294 5.671481 0.000000 15 H 4.551473 5.549474 4.758223 1.813715 0.000000 16 H 4.178743 4.916455 3.522169 3.914380 4.246603 17 H 5.161363 5.833155 5.052997 2.806165 3.872649 18 H 2.529548 2.684670 5.140429 4.227715 3.870337 19 H 4.080126 5.192665 2.873096 2.902830 2.440012 20 H 3.376493 4.565004 2.936387 3.823600 2.270096 21 H 2.274892 2.943253 4.563878 4.435263 3.178026 22 H 4.473327 4.723204 5.683403 3.844801 4.605524 23 H 2.989129 3.224376 4.353701 4.592294 4.704256 24 H 4.182491 4.745505 5.914519 2.798138 2.338795 25 H 5.050368 5.549695 6.402459 2.138100 2.942311 16 17 18 19 20 16 H 0.000000 17 H 1.817333 0.000000 18 H 4.096376 4.138798 0.000000 19 H 2.414119 2.941475 4.273143 0.000000 20 H 4.170669 4.748878 4.105564 2.167119 0.000000 21 H 4.955148 5.256840 2.218212 4.021656 2.743668 22 H 2.782516 2.147553 2.861970 4.207257 5.355283 23 H 2.337965 2.956412 2.407708 3.808494 4.631556 24 H 4.921601 4.338031 2.438903 4.087434 3.699242 25 H 4.346294 3.187559 2.941806 4.149018 4.669353 21 22 23 24 25 21 H 0.000000 22 H 4.728528 0.000000 23 H 4.009847 1.813314 0.000000 24 H 2.427149 3.930441 4.236195 0.000000 25 H 3.918259 2.843058 3.889023 1.818951 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.273122 -0.719916 0.949765 2 6 0 1.554462 -0.857248 -1.421878 3 6 0 1.379365 1.327783 -0.192394 4 6 0 1.468991 -1.346443 -0.069140 5 6 0 -0.779336 -0.691863 1.221952 6 6 0 -0.750293 0.666878 1.220680 7 6 0 1.338692 0.704120 -1.494446 8 6 0 2.325428 0.858147 0.782720 9 6 0 -1.702524 -1.130771 0.135377 10 8 0 -2.223156 0.016772 -0.498228 11 6 0 -1.661561 1.141950 0.138412 12 8 0 -1.996178 2.234566 -0.285798 13 8 0 -2.075416 -2.208344 -0.294161 14 1 0 3.350233 -1.033567 0.866844 15 1 0 1.919395 -0.979566 1.980104 16 1 0 0.823548 -1.358583 -2.105125 17 1 0 2.588788 -1.022243 -1.834014 18 1 0 0.666321 2.126906 0.041253 19 1 0 0.758028 -2.143094 0.177027 20 1 0 -0.310893 -1.396664 1.908112 21 1 0 -0.245140 1.346216 1.906790 22 1 0 2.188761 1.065781 -2.137522 23 1 0 0.383136 0.936370 -2.032267 24 1 0 2.178860 1.336469 1.783574 25 1 0 3.378895 1.062198 0.444443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1477191 0.7140900 0.5886321 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.9957064487 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003440 0.000293 0.005778 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.662702269886E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 0.000821751 -0.000130981 0.000545062 2 6 0.000187380 -0.000940751 0.000004219 3 6 -0.000726167 0.000833555 -0.002643399 4 6 -0.001323739 -0.000751328 0.000386031 5 6 0.000334788 -0.000906099 -0.000641632 6 6 -0.000173806 0.000336458 -0.000097257 7 6 0.000521670 0.001229443 0.000536186 8 6 0.000622263 -0.000334440 0.001461367 9 6 -0.000001035 -0.000132010 -0.000108565 10 8 -0.000152035 0.000066997 0.000241871 11 6 0.000078396 0.000283223 -0.000288242 12 8 -0.000095832 0.000129277 0.000077357 13 8 -0.000078063 -0.000403469 0.000076017 14 1 0.000100384 0.000060136 -0.000124646 15 1 0.000419178 -0.000083942 0.000232056 16 1 -0.000081726 -0.000001740 -0.000042146 17 1 -0.000014270 0.000037798 -0.000048631 18 1 0.000391228 0.000362547 0.000326834 19 1 0.000224268 -0.000058454 -0.000097426 20 1 -0.000771309 0.000111025 0.000044700 21 1 -0.000444994 0.000370651 -0.000314244 22 1 -0.000035793 -0.000007213 0.000028015 23 1 -0.000088790 -0.000002958 0.000091917 24 1 0.000246928 -0.000098019 0.000201931 25 1 0.000039324 0.000030296 0.000152627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643399 RMS 0.000531811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002161164 RMS 0.000325239 Search for a saddle point. Step number 40 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03196 -0.00007 0.00170 0.00414 0.00635 Eigenvalues --- 0.00910 0.01232 0.01304 0.01650 0.01774 Eigenvalues --- 0.02380 0.02676 0.03001 0.03048 0.03306 Eigenvalues --- 0.03614 0.03741 0.03786 0.03920 0.04027 Eigenvalues --- 0.04094 0.04220 0.04311 0.04484 0.04950 Eigenvalues --- 0.05296 0.05527 0.06178 0.06695 0.07094 Eigenvalues --- 0.07288 0.07800 0.08086 0.08456 0.09214 Eigenvalues --- 0.09528 0.11246 0.11781 0.13072 0.14680 Eigenvalues --- 0.15684 0.16590 0.20277 0.25736 0.28783 Eigenvalues --- 0.31321 0.35055 0.36047 0.36592 0.36644 Eigenvalues --- 0.37308 0.37651 0.38005 0.38049 0.38291 Eigenvalues --- 0.39043 0.39587 0.39919 0.40958 0.42506 Eigenvalues --- 0.43596 0.44678 0.45722 0.49203 0.50079 Eigenvalues --- 0.70579 0.96477 1.29131 1.31931 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D3 1 0.61488 0.50443 0.17150 0.16638 0.14312 D27 D21 D78 D24 A20 1 -0.13227 -0.12156 0.11529 -0.11438 -0.11240 RFO step: Lambda0=1.188794285D-07 Lambda=-3.85680199D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08443260 RMS(Int)= 0.00470211 Iteration 2 RMS(Cart)= 0.00559831 RMS(Int)= 0.00116885 Iteration 3 RMS(Cart)= 0.00002338 RMS(Int)= 0.00116859 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72365 0.00081 0.00000 0.00292 0.00277 2.72642 R2 3.00040 0.00057 0.00000 0.00491 0.00453 3.00492 R3 2.12577 -0.00001 0.00000 -0.00076 -0.00076 2.12501 R4 2.11627 -0.00020 0.00000 -0.00076 -0.00076 2.11551 R5 2.72312 0.00037 0.00000 0.00116 0.00146 2.72458 R6 2.98175 0.00104 0.00000 -0.00229 -0.00209 2.97967 R7 2.11480 0.00005 0.00000 0.00233 0.00233 2.11713 R8 2.12702 -0.00004 0.00000 0.00050 0.00050 2.12752 R9 4.98867 0.00084 0.00000 0.04431 0.04435 5.03302 R10 2.72930 -0.00055 0.00000 -0.01059 -0.01074 2.71856 R11 2.71650 0.00216 0.00000 0.02172 0.02159 2.73810 R12 2.07149 -0.00004 0.00000 -0.00113 -0.00113 2.07036 R13 5.05316 0.00066 0.00000 -0.04883 -0.04879 5.00437 R14 2.07071 -0.00011 0.00000 0.00067 0.00067 2.07138 R15 2.56823 0.00103 0.00000 0.00359 0.00396 2.57220 R16 2.81915 -0.00005 0.00000 0.00286 0.00293 2.82208 R17 2.05885 0.00005 0.00000 0.00055 0.00055 2.05939 R18 2.82032 0.00004 0.00000 0.00178 0.00183 2.82215 R19 2.05922 0.00000 0.00000 -0.00028 -0.00028 2.05894 R20 2.12706 -0.00004 0.00000 0.00091 0.00091 2.12797 R21 2.11808 -0.00005 0.00000 -0.00192 -0.00192 2.11616 R22 2.11445 -0.00008 0.00000 -0.00082 -0.00082 2.11363 R23 2.12614 0.00009 0.00000 -0.00009 -0.00009 2.12605 R24 2.66536 0.00036 0.00000 -0.00260 -0.00275 2.66261 R25 2.30261 0.00035 0.00000 0.00066 0.00066 2.30327 R26 2.66359 0.00035 0.00000 0.00279 0.00262 2.66622 R27 2.30340 0.00006 0.00000 -0.00080 -0.00080 2.30260 A1 1.95633 0.00018 0.00000 0.00555 0.00139 1.95772 A2 1.94003 -0.00007 0.00000 -0.00008 0.00076 1.94079 A3 1.95347 0.00008 0.00000 -0.00465 -0.00329 1.95017 A4 1.81092 0.00007 0.00000 -0.00098 0.00024 1.81117 A5 1.91521 -0.00022 0.00000 -0.00416 -0.00272 1.91249 A6 1.88138 -0.00005 0.00000 0.00460 0.00399 1.88536 A7 1.95087 0.00022 0.00000 0.01861 0.01193 1.96280 A8 1.96309 -0.00005 0.00000 -0.01133 -0.00941 1.95368 A9 1.92673 -0.00005 0.00000 0.00010 0.00165 1.92838 A10 1.90276 -0.00009 0.00000 0.00383 0.00637 1.90913 A11 1.82748 -0.00008 0.00000 -0.00379 -0.00208 1.82541 A12 1.88700 0.00005 0.00000 -0.00758 -0.00860 1.87840 A13 1.93023 -0.00044 0.00000 0.05397 0.05244 1.98266 A14 1.65694 0.00076 0.00000 -0.04031 -0.03901 1.61793 A15 1.09692 0.00016 0.00000 -0.00679 -0.00642 1.09050 A16 2.08173 -0.00065 0.00000 -0.00243 -0.00370 2.07803 A17 2.08132 0.00012 0.00000 0.00406 0.00491 2.08623 A18 2.11961 0.00054 0.00000 -0.00154 -0.00114 2.11847 A19 2.07484 -0.00061 0.00000 0.01701 0.01542 2.09026 A20 1.59216 0.00107 0.00000 0.02300 0.02410 1.61626 A21 2.11673 0.00067 0.00000 -0.00247 -0.00186 2.11487 A22 2.00426 -0.00065 0.00000 -0.03138 -0.03255 1.97171 A23 2.08999 -0.00006 0.00000 -0.01419 -0.01327 2.07672 A24 1.07466 0.00001 0.00000 0.00442 0.00455 1.07921 A25 1.79909 0.00007 0.00000 0.03121 0.03013 1.82923 A26 1.66757 0.00003 0.00000 -0.02017 -0.01970 1.64788 A27 1.35330 0.00014 0.00000 0.01322 0.01376 1.36705 A28 1.88250 0.00007 0.00000 -0.00009 -0.00029 1.88221 A29 2.26290 -0.00012 0.00000 -0.00336 -0.00342 2.25948 A30 2.13467 0.00002 0.00000 0.00111 0.00096 2.13563 A31 1.84215 0.00008 0.00000 -0.02810 -0.02926 1.81289 A32 1.59552 -0.00004 0.00000 0.03107 0.03167 1.62719 A33 1.37656 0.00014 0.00000 0.00404 0.00503 1.38159 A34 1.88165 0.00003 0.00000 0.00156 0.00146 1.88312 A35 2.25570 0.00001 0.00000 0.01594 0.01641 2.27211 A36 2.14265 -0.00006 0.00000 -0.01826 -0.01864 2.12401 A37 1.96274 0.00027 0.00000 0.00762 0.00045 1.96319 A38 1.81414 -0.00003 0.00000 0.00766 0.00963 1.82377 A39 1.92164 -0.00013 0.00000 -0.01453 -0.01191 1.90974 A40 1.93376 0.00000 0.00000 -0.00603 -0.00431 1.92945 A41 1.94670 -0.00019 0.00000 0.00385 0.00598 1.95268 A42 1.87877 0.00008 0.00000 0.00122 0.00018 1.87896 A43 1.95454 0.00002 0.00000 0.00435 0.00024 1.95478 A44 1.90335 -0.00024 0.00000 0.00267 0.00435 1.90770 A45 1.81598 0.00012 0.00000 -0.00182 -0.00087 1.81511 A46 1.96156 0.00029 0.00000 0.00016 0.00122 1.96277 A47 1.93159 -0.00009 0.00000 -0.00235 -0.00125 1.93034 A48 1.89026 -0.00011 0.00000 -0.00335 -0.00396 1.88630 A49 1.89257 -0.00028 0.00000 -0.00252 -0.00234 1.89023 A50 2.35508 -0.00012 0.00000 -0.00936 -0.00946 2.34562 A51 2.03553 0.00039 0.00000 0.01187 0.01178 2.04731 A52 1.87497 0.00046 0.00000 0.00555 0.00549 1.88046 A53 1.89305 -0.00029 0.00000 -0.00450 -0.00437 1.88868 A54 2.35369 0.00000 0.00000 -0.00171 -0.00182 2.35186 A55 2.03644 0.00028 0.00000 0.00628 0.00617 2.04261 D1 0.70156 0.00025 0.00000 0.06629 0.06563 0.76719 D2 -1.38313 0.00054 0.00000 0.08309 0.08336 -1.29976 D3 -2.37856 0.00002 0.00000 0.06041 0.06039 -2.31817 D4 -1.31624 0.00010 0.00000 0.06411 0.06397 -1.25227 D5 2.88226 0.00039 0.00000 0.08091 0.08170 2.96397 D6 1.88683 -0.00013 0.00000 0.05823 0.05873 1.94556 D7 2.86211 0.00016 0.00000 0.06148 0.06061 2.92273 D8 0.77743 0.00045 0.00000 0.07828 0.07835 0.85577 D9 -0.21801 -0.00007 0.00000 0.05560 0.05538 -0.16263 D10 0.17887 -0.00016 0.00000 -0.14624 -0.14604 0.03282 D11 2.36108 0.00006 0.00000 -0.14101 -0.14109 2.21999 D12 -1.90801 -0.00012 0.00000 -0.14458 -0.14414 -2.05216 D13 2.27368 -0.00011 0.00000 -0.14407 -0.14426 2.12942 D14 -1.82729 0.00011 0.00000 -0.13884 -0.13931 -1.96660 D15 0.18681 -0.00007 0.00000 -0.14241 -0.14236 0.04444 D16 -2.00295 -0.00022 0.00000 -0.14110 -0.14075 -2.14370 D17 0.17926 -0.00001 0.00000 -0.13586 -0.13580 0.04347 D18 2.19336 -0.00019 0.00000 -0.13944 -0.13885 2.05451 D19 -0.90774 -0.00027 0.00000 0.11683 0.11777 -0.78996 D20 0.94911 0.00027 0.00000 0.13564 0.13564 1.08475 D21 2.17335 -0.00001 0.00000 0.12301 0.12328 2.29662 D22 -3.05502 -0.00028 0.00000 0.10623 0.10747 -2.94756 D23 -1.19818 0.00027 0.00000 0.12504 0.12534 -1.07285 D24 0.02606 -0.00002 0.00000 0.11241 0.11297 0.13903 D25 1.11887 -0.00027 0.00000 0.12355 0.12359 1.24246 D26 2.97571 0.00028 0.00000 0.14236 0.14146 3.11717 D27 -2.08323 -0.00001 0.00000 0.12974 0.12910 -1.95413 D28 0.20784 -0.00013 0.00000 -0.20508 -0.20523 0.00262 D29 2.30046 -0.00001 0.00000 -0.20360 -0.20418 2.09627 D30 -1.97468 0.00001 0.00000 -0.20467 -0.20434 -2.17902 D31 2.38902 -0.00011 0.00000 -0.20382 -0.20421 2.18482 D32 -1.80155 0.00001 0.00000 -0.20233 -0.20317 -2.00472 D33 0.20650 0.00003 0.00000 -0.20341 -0.20332 0.00318 D34 -1.87828 -0.00014 0.00000 -0.21273 -0.21228 -2.09056 D35 0.21433 -0.00002 0.00000 -0.21124 -0.21124 0.00309 D36 2.22239 0.00000 0.00000 -0.21232 -0.21140 2.01099 D37 0.94841 -0.00002 0.00000 0.02158 0.01914 0.96755 D38 -0.95284 -0.00005 0.00000 0.01397 0.01229 -0.94055 D39 -3.10225 0.00001 0.00000 0.03986 0.03818 -3.06407 D40 -1.21288 0.00048 0.00000 0.02568 0.02573 -1.18714 D41 -3.11412 0.00045 0.00000 0.01807 0.01888 -3.09524 D42 1.01965 0.00052 0.00000 0.04396 0.04477 1.06442 D43 2.92411 0.00032 0.00000 0.00350 0.00287 2.92698 D44 1.02286 0.00029 0.00000 -0.00411 -0.00398 1.01888 D45 -1.12656 0.00035 0.00000 0.02178 0.02191 -1.10464 D46 -1.22110 0.00002 0.00000 0.14347 0.14323 -1.07787 D47 3.04028 -0.00011 0.00000 0.13306 0.13371 -3.10919 D48 0.94763 -0.00008 0.00000 0.13301 0.13242 1.08006 D49 0.67121 0.00030 0.00000 0.12887 0.12808 0.79929 D50 -1.35059 0.00017 0.00000 0.11845 0.11855 -1.23203 D51 2.83995 0.00020 0.00000 0.11841 0.11727 2.95721 D52 -2.43615 0.00002 0.00000 0.12587 0.12591 -2.31024 D53 1.82524 -0.00012 0.00000 0.11546 0.11639 1.94163 D54 -0.26741 -0.00009 0.00000 0.11541 0.11510 -0.15231 D55 1.16589 -0.00045 0.00000 0.09464 0.09436 1.26025 D56 -0.98379 -0.00037 0.00000 0.08772 0.08753 -0.89627 D57 -3.09965 -0.00036 0.00000 0.09357 0.09265 -3.00700 D58 -0.87521 -0.00018 0.00000 0.05747 0.05864 -0.81657 D59 -3.02489 -0.00010 0.00000 0.05054 0.05180 -2.97309 D60 1.14244 -0.00009 0.00000 0.05640 0.05692 1.19936 D61 2.23137 0.00010 0.00000 0.06064 0.06096 2.29234 D62 0.08169 0.00019 0.00000 0.05372 0.05413 0.13582 D63 -2.03416 0.00019 0.00000 0.05957 0.05925 -1.97491 D64 1.08964 -0.00029 0.00000 0.04003 0.04022 1.12986 D65 3.00617 -0.00019 0.00000 0.04008 0.03958 3.04575 D66 -1.14941 -0.00017 0.00000 0.04494 0.04403 -1.10538 D67 -1.05421 0.00002 0.00000 0.01768 0.02008 -1.03413 D68 0.86232 0.00012 0.00000 0.01773 0.01944 0.88176 D69 2.98992 0.00013 0.00000 0.02259 0.02389 3.01382 D70 -3.00529 -0.00018 0.00000 0.02057 0.02125 -2.98404 D71 -1.08876 -0.00008 0.00000 0.02062 0.02061 -1.06815 D72 1.03884 -0.00007 0.00000 0.02549 0.02506 1.06390 D73 0.06990 0.00011 0.00000 -0.03921 -0.03922 0.03068 D74 1.75729 0.00010 0.00000 -0.01463 -0.01461 1.74268 D75 -1.46944 -0.00014 0.00000 -0.02583 -0.02563 -1.49507 D76 -1.68095 0.00003 0.00000 -0.02871 -0.02874 -1.70969 D77 0.00644 0.00002 0.00000 -0.00413 -0.00413 0.00231 D78 3.06289 -0.00022 0.00000 -0.01533 -0.01514 3.04774 D79 1.54539 0.00032 0.00000 0.00286 0.00258 1.54797 D80 -3.05040 0.00032 0.00000 0.02744 0.02719 -3.02321 D81 0.00605 0.00007 0.00000 0.01623 0.01617 0.02222 D82 -1.85204 -0.00011 0.00000 -0.02718 -0.02633 -1.87836 D83 1.28649 0.00002 0.00000 -0.03118 -0.03042 1.25607 D84 -0.00767 -0.00001 0.00000 -0.00117 -0.00135 -0.00902 D85 3.13086 0.00012 0.00000 -0.00517 -0.00545 3.12542 D86 3.05674 -0.00029 0.00000 -0.03018 -0.03021 3.02652 D87 -0.08792 -0.00016 0.00000 -0.03418 -0.03431 -0.12223 D88 1.86138 0.00005 0.00000 -0.01071 -0.01150 1.84987 D89 -1.27485 -0.00006 0.00000 -0.02581 -0.02638 -1.30124 D90 -0.00319 -0.00003 0.00000 0.00815 0.00830 0.00511 D91 -3.13942 -0.00013 0.00000 -0.00694 -0.00658 3.13719 D92 -3.06637 0.00020 0.00000 0.01652 0.01621 -3.05016 D93 0.08058 0.00009 0.00000 0.00142 0.00133 0.08191 D94 0.00553 0.00000 0.00000 0.00627 0.00657 0.01210 D95 -3.13363 -0.00010 0.00000 0.00948 0.00990 -3.12374 D96 -0.00167 0.00002 0.00000 -0.00876 -0.00904 -0.01071 D97 3.13567 0.00010 0.00000 0.00320 0.00281 3.13848 Item Value Threshold Converged? Maximum Force 0.002161 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.441234 0.001800 NO RMS Displacement 0.084778 0.001200 NO Predicted change in Energy=-3.753848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330015 -0.517498 2.379389 2 6 0 3.029243 -0.966854 0.026797 3 6 0 2.486765 1.379646 0.726978 4 6 0 2.162677 -1.245313 1.144951 5 6 0 -0.298114 -0.330252 0.798345 6 6 0 -0.149026 1.011468 0.624321 7 6 0 3.217344 0.579219 -0.219139 8 6 0 2.548642 1.038269 2.133768 9 6 0 -0.462808 -0.951023 -0.549878 10 8 0 -0.417120 0.072695 -1.516921 11 6 0 -0.216565 1.294511 -0.840472 12 8 0 -0.146907 2.300919 -1.523836 13 8 0 -0.612176 -2.092367 -0.950610 14 1 0 3.264545 -0.837611 2.916696 15 1 0 1.463235 -0.669865 3.071279 16 1 0 2.665634 -1.451744 -0.915449 17 1 0 4.068344 -1.350384 0.228478 18 1 0 1.872774 2.213294 0.368714 19 1 0 1.352654 -1.973294 1.020839 20 1 0 -0.403149 -0.901602 1.720385 21 1 0 -0.082511 1.812632 1.359722 22 1 0 4.325000 0.749438 -0.108842 23 1 0 2.939555 0.824646 -1.275833 24 1 0 1.812802 1.616309 2.746486 25 1 0 3.577111 1.236729 2.544401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.495101 0.000000 3 C 2.520751 2.508107 0.000000 4 C 1.442759 1.441785 2.677712 0.000000 5 C 3.072755 3.474457 3.268700 2.648199 0.000000 6 C 3.400536 3.791066 2.663360 3.272321 1.361149 7 C 2.956770 1.576771 1.438599 2.510375 3.771055 8 C 1.590137 2.948020 1.448939 2.518228 3.429318 9 C 4.070432 3.539382 3.970185 3.138825 1.493382 10 O 4.803781 3.916777 3.895607 3.934216 2.353081 11 C 4.487310 4.049839 3.126043 4.006669 2.309162 12 O 5.414220 4.813598 3.584848 5.003235 3.512614 13 O 4.714403 3.934721 4.946980 3.578922 2.502504 14 H 1.124508 2.902342 3.211858 2.125892 4.175807 15 H 1.119481 3.436489 3.277782 2.128638 2.895499 16 H 3.441135 1.120338 3.278160 2.130922 3.602587 17 H 2.888235 1.125834 3.194207 2.117199 4.520107 18 H 3.421857 3.401127 1.095585 3.556480 3.371493 19 H 2.218160 2.193625 3.551728 1.096128 2.339684 20 H 2.837607 3.828030 3.813470 2.651928 1.089784 21 H 3.505640 4.380097 2.681235 3.799740 2.225665 22 H 3.431673 2.154772 2.115387 3.197917 4.833415 23 H 3.941261 2.216836 2.127040 3.278485 4.014786 24 H 2.226073 3.943243 2.142112 3.297909 3.469916 25 H 2.158654 3.390320 2.124219 3.181134 4.530067 6 7 8 9 10 6 C 0.000000 7 C 3.497243 0.000000 8 C 3.091368 2.488787 0.000000 9 C 2.308371 3.999319 4.497564 0.000000 10 O 2.353315 3.892317 4.801626 1.408992 0.000000 11 C 1.493417 3.562222 4.069169 2.277609 1.410900 12 O 2.505448 3.998083 4.715754 3.409328 2.244559 13 O 3.511226 4.726271 5.413413 1.218836 2.246385 14 H 4.508496 3.441381 2.155091 5.091480 5.834405 15 H 3.378441 3.932425 2.230416 4.111141 5.013852 16 H 4.044825 2.216763 3.938473 3.189281 3.491282 17 H 4.849871 2.155906 3.412519 4.614832 5.019060 18 H 2.365881 2.196279 2.225511 4.038770 3.658060 19 H 3.364680 3.395576 3.426151 2.609233 3.709231 20 H 2.219408 4.366068 3.556270 2.271585 3.380769 21 H 1.089543 3.860460 2.849869 3.380680 3.378524 22 H 4.541265 1.126074 2.875442 5.099921 4.992832 23 H 3.631090 1.119823 3.438580 3.905904 3.448307 24 H 2.952657 3.441399 1.118487 4.757690 5.052914 25 H 4.197802 2.863374 1.125057 5.539113 5.814051 11 12 13 14 15 11 C 0.000000 12 O 1.218482 0.000000 13 O 3.411682 4.454888 0.000000 14 H 5.548007 6.419245 5.617779 0.000000 15 H 4.688528 5.703788 4.744095 1.815697 0.000000 16 H 3.981784 4.728953 3.340010 3.926982 4.236874 17 H 5.147676 5.845593 4.883447 2.852288 3.915510 18 H 2.582950 2.769212 5.143375 4.211563 3.972932 19 H 4.074981 5.195474 2.785919 2.922222 2.432172 20 H 3.378714 4.565826 2.931864 3.858399 2.315601 21 H 2.264349 2.925317 4.568063 4.544309 3.388444 22 H 4.632299 4.940369 5.758483 3.577313 4.507471 23 H 3.220466 3.430325 4.607550 4.521728 4.828092 24 H 4.133782 4.748137 5.770902 2.856265 2.335439 25 H 5.084553 5.617060 6.391252 2.130536 2.895025 16 17 18 19 20 16 H 0.000000 17 H 1.812853 0.000000 18 H 3.963610 4.188078 0.000000 19 H 2.396902 2.896692 4.268877 0.000000 20 H 4.082610 4.735129 4.087715 2.172725 0.000000 21 H 4.835789 5.339849 2.228400 4.062977 2.756801 22 H 2.872162 2.142175 2.895573 4.186202 5.331735 23 H 2.320961 2.875391 2.402270 3.952395 4.809462 24 H 4.852838 4.497677 2.452302 4.009344 3.507592 25 H 4.475404 3.506845 2.931221 4.192099 4.592813 21 22 23 24 25 21 H 0.000000 22 H 4.765838 0.000000 23 H 4.129789 1.813004 0.000000 24 H 2.356665 3.900705 4.251512 0.000000 25 H 3.889468 2.799373 3.894930 1.815958 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299421 -0.738316 0.919147 2 6 0 1.480448 -0.826992 -1.436049 3 6 0 1.401439 1.343742 -0.182147 4 6 0 1.451259 -1.331774 -0.085831 5 6 0 -0.758190 -0.672193 1.216570 6 6 0 -0.773540 0.688846 1.208560 7 6 0 1.449008 0.748509 -1.490964 8 6 0 2.292522 0.850228 0.848309 9 6 0 -1.674184 -1.146493 0.136670 10 8 0 -2.234711 -0.018693 -0.495100 11 6 0 -1.702121 1.130918 0.125692 12 8 0 -2.074950 2.211358 -0.296618 13 8 0 -2.004226 -2.242941 -0.280986 14 1 0 3.378052 -1.009034 0.752456 15 1 0 2.014612 -1.069079 1.950029 16 1 0 0.641344 -1.237456 -2.054579 17 1 0 2.446106 -1.109127 -1.941427 18 1 0 0.674615 2.137126 0.024193 19 1 0 0.742886 -2.128778 0.168117 20 1 0 -0.283035 -1.355331 1.920259 21 1 0 -0.303854 1.401180 1.886113 22 1 0 2.402405 1.031185 -2.019329 23 1 0 0.593630 1.081712 -2.132296 24 1 0 2.048668 1.264310 1.858302 25 1 0 3.359291 1.116654 0.610035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1423436 0.7108804 0.5857958 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.3463403403 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002655 0.001713 -0.004284 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.656424582399E-02 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 0.001052666 0.000856962 -0.002540081 2 6 0.000714164 -0.001971986 0.001099397 3 6 -0.001917488 0.001073731 0.009333032 4 6 -0.001424821 0.000614360 0.000898000 5 6 -0.001278983 0.002716343 -0.000554503 6 6 0.000481586 -0.001062617 -0.001624384 7 6 0.001629481 0.000358598 -0.001613154 8 6 0.000513560 -0.000606140 -0.006826830 9 6 0.000871155 0.001042203 0.002311991 10 8 0.000083468 -0.000074006 -0.002201907 11 6 -0.000751060 -0.002242338 0.002083679 12 8 0.000239425 -0.000697522 -0.000526978 13 8 -0.000190616 0.001118383 -0.001040885 14 1 0.000015084 -0.000362014 -0.000241681 15 1 0.000509982 0.000244346 0.000358334 16 1 -0.000162676 -0.000036737 0.000133243 17 1 0.000061827 0.000470321 0.000117209 18 1 -0.000406311 0.000008023 0.000618928 19 1 0.000185486 -0.000530081 0.000549793 20 1 0.000138453 0.000111799 -0.000097072 21 1 -0.000062830 -0.000773032 0.000720399 22 1 -0.000042762 -0.000355709 0.000247001 23 1 -0.000044985 -0.000009162 -0.000423026 24 1 0.000072534 0.000073935 -0.000499583 25 1 -0.000286338 0.000032340 -0.000280922 ------------------------------------------------------------------- Cartesian Forces: Max 0.009333032 RMS 0.001650111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007236139 RMS 0.000790285 Search for a saddle point. Step number 41 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03046 -0.00007 0.00082 0.00434 0.00624 Eigenvalues --- 0.00910 0.01232 0.01317 0.01629 0.01775 Eigenvalues --- 0.02337 0.02676 0.02969 0.03051 0.03292 Eigenvalues --- 0.03629 0.03739 0.03791 0.03937 0.04038 Eigenvalues --- 0.04097 0.04214 0.04306 0.04509 0.04969 Eigenvalues --- 0.05310 0.05542 0.06191 0.06697 0.07102 Eigenvalues --- 0.07291 0.07800 0.08100 0.08464 0.09213 Eigenvalues --- 0.09528 0.11254 0.11770 0.13089 0.14758 Eigenvalues --- 0.15641 0.16615 0.20320 0.25399 0.28557 Eigenvalues --- 0.31328 0.34976 0.35938 0.36535 0.36687 Eigenvalues --- 0.37329 0.37654 0.38001 0.38049 0.38275 Eigenvalues --- 0.38840 0.39586 0.39911 0.40773 0.42527 Eigenvalues --- 0.43578 0.44673 0.45794 0.49334 0.50135 Eigenvalues --- 0.70597 0.96158 1.29135 1.31932 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D3 1 0.61601 0.47476 0.18754 0.18403 0.15937 D27 D21 D24 A20 D78 1 -0.14376 -0.13630 -0.12592 -0.12256 0.11097 RFO step: Lambda0=1.289282436D-06 Lambda=-8.83376544D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06781070 RMS(Int)= 0.00180352 Iteration 2 RMS(Cart)= 0.00260605 RMS(Int)= 0.00051402 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00051402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72642 -0.00212 0.00000 -0.00975 -0.00994 2.71648 R2 3.00492 -0.00079 0.00000 -0.01101 -0.01083 2.99410 R3 2.12501 0.00000 0.00000 0.00220 0.00220 2.12722 R4 2.11551 -0.00021 0.00000 -0.00049 -0.00049 2.11502 R5 2.72458 -0.00064 0.00000 -0.00095 -0.00081 2.72377 R6 2.97967 0.00088 0.00000 0.01661 0.01681 2.99648 R7 2.11713 -0.00004 0.00000 -0.00161 -0.00161 2.11552 R8 2.12752 -0.00008 0.00000 -0.00055 -0.00055 2.12697 R9 5.03302 -0.00007 0.00000 -0.10883 -0.10907 4.92395 R10 2.71856 0.00230 0.00000 0.01056 0.01057 2.72913 R11 2.73810 -0.00724 0.00000 -0.02525 -0.02491 2.71319 R12 2.07036 0.00003 0.00000 0.00140 0.00140 2.07176 R13 5.00437 0.00082 0.00000 0.00815 0.00822 5.01259 R14 2.07138 0.00015 0.00000 0.00054 0.00054 2.07192 R15 2.57220 -0.00294 0.00000 -0.00324 -0.00372 2.56848 R16 2.82208 -0.00057 0.00000 -0.00699 -0.00702 2.81506 R17 2.05939 -0.00015 0.00000 -0.00139 -0.00139 2.05800 R18 2.82215 -0.00067 0.00000 -0.00456 -0.00458 2.81757 R19 2.05894 -0.00009 0.00000 0.00044 0.00044 2.05938 R20 2.12797 -0.00007 0.00000 -0.00070 -0.00070 2.12727 R21 2.11616 0.00041 0.00000 -0.00069 -0.00069 2.11546 R22 2.11363 -0.00028 0.00000 0.00189 0.00189 2.11553 R23 2.12605 -0.00036 0.00000 0.00110 0.00110 2.12715 R24 2.66261 -0.00033 0.00000 0.00279 0.00284 2.66545 R25 2.30327 -0.00068 0.00000 0.00071 0.00071 2.30398 R26 2.66622 -0.00065 0.00000 -0.00223 -0.00217 2.66405 R27 2.30260 -0.00027 0.00000 0.00062 0.00062 2.30322 A1 1.95772 0.00030 0.00000 0.00116 -0.00009 1.95763 A2 1.94079 -0.00045 0.00000 -0.01416 -0.01370 1.92709 A3 1.95017 0.00037 0.00000 0.01235 0.01260 1.96277 A4 1.81117 0.00057 0.00000 0.00696 0.00751 1.81867 A5 1.91249 -0.00074 0.00000 -0.00458 -0.00436 1.90813 A6 1.88536 -0.00007 0.00000 -0.00249 -0.00264 1.88272 A7 1.96280 -0.00031 0.00000 -0.00734 -0.00773 1.95506 A8 1.95368 -0.00015 0.00000 0.00373 0.00386 1.95753 A9 1.92838 0.00033 0.00000 0.00061 0.00066 1.92904 A10 1.90913 0.00026 0.00000 0.00231 0.00223 1.91136 A11 1.82541 -0.00020 0.00000 -0.00456 -0.00422 1.82118 A12 1.87840 0.00009 0.00000 0.00524 0.00518 1.88357 A13 1.98266 -0.00038 0.00000 -0.00367 -0.00432 1.97834 A14 1.61793 0.00088 0.00000 0.02879 0.02869 1.64662 A15 1.09050 -0.00011 0.00000 0.00691 0.00780 1.09831 A16 2.07803 -0.00074 0.00000 -0.00315 -0.00327 2.07475 A17 2.08623 0.00024 0.00000 0.00961 0.00938 2.09561 A18 2.11847 0.00051 0.00000 -0.00526 -0.00569 2.11278 A19 2.09026 -0.00103 0.00000 -0.01351 -0.01346 2.07680 A20 1.61626 0.00021 0.00000 0.00065 0.00005 1.61631 A21 2.11487 0.00075 0.00000 -0.00071 -0.00072 2.11414 A22 1.97171 0.00031 0.00000 -0.00183 -0.00214 1.96957 A23 2.07672 0.00030 0.00000 0.01506 0.01489 2.09161 A24 1.07921 0.00031 0.00000 0.01980 0.02043 1.09965 A25 1.82923 0.00011 0.00000 0.00890 0.00635 1.83558 A26 1.64788 -0.00033 0.00000 -0.06851 -0.06785 1.58003 A27 1.36705 0.00015 0.00000 0.01852 0.01985 1.38690 A28 1.88221 0.00010 0.00000 -0.00045 -0.00036 1.88185 A29 2.25948 -0.00045 0.00000 0.00275 0.00201 2.26149 A30 2.13563 0.00035 0.00000 0.00176 0.00172 2.13735 A31 1.81289 0.00040 0.00000 -0.00083 -0.00339 1.80950 A32 1.62719 0.00015 0.00000 0.02014 0.02141 1.64860 A33 1.38159 -0.00028 0.00000 0.00289 0.00361 1.38519 A34 1.88312 -0.00023 0.00000 -0.00311 -0.00304 1.88008 A35 2.27211 -0.00073 0.00000 -0.01794 -0.01807 2.25403 A36 2.12401 0.00095 0.00000 0.01928 0.01919 2.14320 A37 1.96319 -0.00042 0.00000 -0.00198 -0.00255 1.96064 A38 1.82377 0.00002 0.00000 -0.00460 -0.00426 1.81951 A39 1.90974 -0.00002 0.00000 0.00041 0.00043 1.91016 A40 1.92945 0.00005 0.00000 -0.00241 -0.00229 1.92716 A41 1.95268 0.00035 0.00000 0.00465 0.00483 1.95751 A42 1.87896 0.00001 0.00000 0.00354 0.00345 1.88241 A43 1.95478 0.00127 0.00000 0.00821 0.00762 1.96240 A44 1.90770 -0.00051 0.00000 0.00166 0.00146 1.90916 A45 1.81511 0.00002 0.00000 0.00138 0.00193 1.81704 A46 1.96277 -0.00056 0.00000 -0.00597 -0.00565 1.95713 A47 1.93034 -0.00047 0.00000 0.00319 0.00314 1.93348 A48 1.88630 0.00027 0.00000 -0.00844 -0.00853 1.87777 A49 1.89023 0.00082 0.00000 0.00620 0.00611 1.89634 A50 2.34562 0.00116 0.00000 0.01270 0.01274 2.35837 A51 2.04731 -0.00198 0.00000 -0.01887 -0.01883 2.02848 A52 1.88046 -0.00183 0.00000 -0.01072 -0.01074 1.86972 A53 1.88868 0.00115 0.00000 0.00806 0.00799 1.89667 A54 2.35186 0.00034 0.00000 0.00465 0.00466 2.35653 A55 2.04261 -0.00148 0.00000 -0.01263 -0.01262 2.02999 D1 0.76719 0.00085 0.00000 0.06088 0.06089 0.82808 D2 -1.29976 0.00071 0.00000 0.06753 0.06819 -1.23157 D3 -2.31817 0.00043 0.00000 0.04286 0.04323 -2.27494 D4 -1.25227 0.00024 0.00000 0.06050 0.06031 -1.19196 D5 2.96397 0.00010 0.00000 0.06715 0.06761 3.03157 D6 1.94556 -0.00018 0.00000 0.04249 0.04265 1.98821 D7 2.92273 0.00038 0.00000 0.06502 0.06464 2.98736 D8 0.85577 0.00024 0.00000 0.07167 0.07193 0.92771 D9 -0.16263 -0.00004 0.00000 0.04701 0.04698 -0.11566 D10 0.03282 0.00007 0.00000 -0.06864 -0.06890 -0.03608 D11 2.21999 -0.00012 0.00000 -0.06925 -0.06965 2.15034 D12 -2.05216 -0.00003 0.00000 -0.07751 -0.07782 -2.12998 D13 2.12942 0.00003 0.00000 -0.08073 -0.08077 2.04865 D14 -1.96660 -0.00016 0.00000 -0.08135 -0.08152 -2.04812 D15 0.04444 -0.00007 0.00000 -0.08960 -0.08969 -0.04525 D16 -2.14370 -0.00007 0.00000 -0.08206 -0.08192 -2.22562 D17 0.04347 -0.00027 0.00000 -0.08268 -0.08267 -0.03920 D18 2.05451 -0.00018 0.00000 -0.09093 -0.09085 1.96367 D19 -0.78996 -0.00007 0.00000 -0.00132 -0.00135 -0.79131 D20 1.08475 -0.00021 0.00000 -0.01023 -0.01111 1.07364 D21 2.29662 0.00036 0.00000 0.01582 0.01559 2.31221 D22 -2.94756 -0.00005 0.00000 -0.00166 -0.00136 -2.94892 D23 -1.07285 -0.00020 0.00000 -0.01057 -0.01112 -1.08397 D24 0.13903 0.00037 0.00000 0.01548 0.01558 0.15461 D25 1.24246 -0.00029 0.00000 -0.01119 -0.01096 1.23150 D26 3.11717 -0.00043 0.00000 -0.02010 -0.02072 3.09645 D27 -1.95413 0.00014 0.00000 0.00595 0.00598 -1.94816 D28 0.00262 0.00030 0.00000 -0.03177 -0.03175 -0.02913 D29 2.09627 0.00014 0.00000 -0.03862 -0.03851 2.05776 D30 -2.17902 0.00015 0.00000 -0.03671 -0.03652 -2.21553 D31 2.18482 0.00007 0.00000 -0.03047 -0.03064 2.15418 D32 -2.00472 -0.00009 0.00000 -0.03732 -0.03740 -2.04211 D33 0.00318 -0.00008 0.00000 -0.03541 -0.03540 -0.03223 D34 -2.09056 0.00019 0.00000 -0.02571 -0.02583 -2.11639 D35 0.00309 0.00003 0.00000 -0.03256 -0.03259 -0.02949 D36 2.01099 0.00005 0.00000 -0.03064 -0.03059 1.98040 D37 0.96755 0.00035 0.00000 0.11582 0.11567 1.08322 D38 -0.94055 0.00049 0.00000 0.11351 0.11330 -0.82724 D39 -3.06407 -0.00047 0.00000 0.09783 0.09779 -2.96628 D40 -1.18714 0.00083 0.00000 0.10472 0.10484 -1.08230 D41 -3.09524 0.00097 0.00000 0.10241 0.10247 -2.99277 D42 1.06442 0.00002 0.00000 0.08673 0.08696 1.15138 D43 2.92698 0.00074 0.00000 0.13014 0.13012 3.05710 D44 1.01888 0.00088 0.00000 0.12783 0.12775 1.14663 D45 -1.10464 -0.00008 0.00000 0.11215 0.11224 -0.99241 D46 -1.07787 -0.00013 0.00000 -0.01608 -0.01535 -1.09322 D47 -3.10919 0.00008 0.00000 -0.00754 -0.00699 -3.11618 D48 1.08006 -0.00020 0.00000 -0.01348 -0.01302 1.06703 D49 0.79929 0.00028 0.00000 0.01693 0.01702 0.81630 D50 -1.23203 0.00049 0.00000 0.02547 0.02537 -1.20666 D51 2.95721 0.00021 0.00000 0.01954 0.01934 2.97655 D52 -2.31024 0.00011 0.00000 -0.02513 -0.02505 -2.33529 D53 1.94163 0.00032 0.00000 -0.01659 -0.01669 1.92494 D54 -0.15231 0.00004 0.00000 -0.02253 -0.02273 -0.17504 D55 1.26025 -0.00060 0.00000 0.04897 0.04798 1.30823 D56 -0.89627 -0.00047 0.00000 0.04504 0.04453 -0.85174 D57 -3.00700 -0.00010 0.00000 0.05768 0.05708 -2.94992 D58 -0.81657 -0.00046 0.00000 0.03547 0.03523 -0.78134 D59 -2.97309 -0.00033 0.00000 0.03153 0.03178 -2.94131 D60 1.19936 0.00004 0.00000 0.04418 0.04433 1.24369 D61 2.29234 -0.00029 0.00000 0.07862 0.07801 2.37035 D62 0.13582 -0.00017 0.00000 0.07469 0.07456 0.21038 D63 -1.97491 0.00021 0.00000 0.08733 0.08711 -1.88780 D64 1.12986 -0.00121 0.00000 0.08855 0.08794 1.21780 D65 3.04575 -0.00119 0.00000 0.06851 0.06818 3.11394 D66 -1.10538 -0.00077 0.00000 0.08298 0.08241 -1.02297 D67 -1.03413 -0.00025 0.00000 0.10420 0.10392 -0.93021 D68 0.88176 -0.00023 0.00000 0.08416 0.08417 0.96593 D69 3.01382 0.00019 0.00000 0.09863 0.09840 3.11221 D70 -2.98404 -0.00055 0.00000 0.08117 0.08096 -2.90308 D71 -1.06815 -0.00053 0.00000 0.06113 0.06121 -1.00694 D72 1.06390 -0.00011 0.00000 0.07560 0.07543 1.13934 D73 0.03068 -0.00041 0.00000 -0.09769 -0.09830 -0.06762 D74 1.74268 -0.00017 0.00000 -0.07693 -0.07706 1.66562 D75 -1.49507 -0.00022 0.00000 -0.09707 -0.09653 -1.59160 D76 -1.70969 -0.00012 0.00000 -0.02554 -0.02610 -1.73579 D77 0.00231 0.00012 0.00000 -0.00479 -0.00486 -0.00255 D78 3.04774 0.00007 0.00000 -0.02493 -0.02433 3.02342 D79 1.54797 -0.00022 0.00000 -0.06554 -0.06649 1.48148 D80 -3.02321 0.00001 0.00000 -0.04478 -0.04525 -3.06846 D81 0.02222 -0.00004 0.00000 -0.06492 -0.06472 -0.04250 D82 -1.87836 -0.00003 0.00000 0.01791 0.01938 -1.85899 D83 1.25607 0.00005 0.00000 0.02430 0.02551 1.28158 D84 -0.00902 -0.00002 0.00000 0.00261 0.00240 -0.00661 D85 3.12542 0.00007 0.00000 0.00900 0.00854 3.13396 D86 3.02652 0.00002 0.00000 0.03925 0.03933 3.06585 D87 -0.12223 0.00011 0.00000 0.04564 0.04547 -0.07676 D88 1.84987 0.00025 0.00000 0.01116 0.00928 1.85915 D89 -1.30124 0.00045 0.00000 0.02227 0.02065 -1.28059 D90 0.00511 -0.00019 0.00000 0.00544 0.00581 0.01092 D91 3.13719 0.00001 0.00000 0.01655 0.01718 -3.12882 D92 -3.05016 -0.00004 0.00000 0.02585 0.02613 -3.02403 D93 0.08191 0.00015 0.00000 0.03696 0.03750 0.11941 D94 0.01210 -0.00012 0.00000 0.00077 0.00119 0.01329 D95 -3.12374 -0.00020 0.00000 -0.00450 -0.00376 -3.12749 D96 -0.01071 0.00019 0.00000 -0.00363 -0.00412 -0.01483 D97 3.13848 0.00002 0.00000 -0.01258 -0.01317 3.12531 Item Value Threshold Converged? Maximum Force 0.007236 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.258334 0.001800 NO RMS Displacement 0.067676 0.001200 NO Predicted change in Energy=-6.090920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354698 -0.563034 2.352336 2 6 0 2.998721 -0.945684 -0.012236 3 6 0 2.452660 1.384767 0.769717 4 6 0 2.144383 -1.250958 1.107774 5 6 0 -0.302437 -0.263426 0.835991 6 6 0 -0.125592 1.059549 0.579417 7 6 0 3.199554 0.616167 -0.198322 8 6 0 2.508933 1.001086 2.152113 9 6 0 -0.455324 -0.964569 -0.469432 10 8 0 -0.371818 -0.011520 -1.505879 11 6 0 -0.156667 1.243042 -0.899918 12 8 0 -0.040341 2.194021 -1.653316 13 8 0 -0.626680 -2.121486 -0.813906 14 1 0 3.330367 -0.879653 2.815979 15 1 0 1.540937 -0.763055 3.094252 16 1 0 2.618525 -1.390156 -0.966775 17 1 0 4.037510 -1.341349 0.164425 18 1 0 1.863024 2.250755 0.446719 19 1 0 1.326941 -1.972056 0.989770 20 1 0 -0.400271 -0.777957 1.790825 21 1 0 -0.079285 1.895467 1.277060 22 1 0 4.305142 0.772377 -0.055221 23 1 0 2.945945 0.901743 -1.250610 24 1 0 1.740389 1.532259 2.768920 25 1 0 3.518650 1.235639 2.590887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480400 0.000000 3 C 2.511614 2.518061 0.000000 4 C 1.437500 1.441357 2.675138 0.000000 5 C 3.073992 3.476004 3.211151 2.652548 0.000000 6 C 3.453672 3.759301 2.605641 3.281828 1.359179 7 C 2.934306 1.585667 1.444194 2.511061 3.755985 8 C 1.584408 2.951984 1.435756 2.509033 3.351860 9 C 4.002477 3.484223 3.938432 3.054190 1.489666 10 O 4.756456 3.803178 3.886596 3.833883 2.356401 11 C 4.488432 3.941443 3.101025 3.942803 2.303058 12 O 5.420591 4.667632 3.569459 4.925903 3.507761 13 O 4.619791 3.894704 4.927880 3.482738 2.505929 14 H 1.125675 2.848360 3.175713 2.112437 4.182983 15 H 1.119221 3.436387 3.293606 2.132672 2.957600 16 H 3.430777 1.119486 3.277669 2.132590 3.612687 17 H 2.867854 1.125542 3.210893 2.117076 4.521953 18 H 3.433734 3.423108 1.096328 3.574654 3.340937 19 H 2.213190 2.202795 3.547383 1.096412 2.365995 20 H 2.819812 3.851274 3.722802 2.676855 1.089046 21 H 3.622805 4.382755 2.632292 3.856599 2.214759 22 H 3.374001 2.158776 2.118309 3.180460 4.805927 23 H 3.934000 2.224711 2.135032 3.292203 4.032804 24 H 2.222874 3.931721 2.127416 3.266331 3.336740 25 H 2.155671 3.435804 2.115475 3.204903 4.464030 6 7 8 9 10 6 C 0.000000 7 C 3.443554 0.000000 8 C 3.068797 2.479852 0.000000 9 C 2.303446 3.991286 4.418498 0.000000 10 O 2.357175 3.854659 4.764977 1.410496 0.000000 11 C 1.490996 3.485603 4.059417 2.268934 1.409753 12 O 2.505871 3.886329 4.733200 3.398600 2.235179 13 O 3.508764 4.744866 5.327269 1.219213 2.235114 14 H 4.550425 3.367581 2.157000 5.013242 5.756586 15 H 3.524713 3.936281 2.221900 4.089683 5.038317 16 H 3.990231 2.225634 3.931604 3.142773 3.336678 17 H 4.823687 2.160006 3.431392 4.552944 4.899034 18 H 2.321890 2.207775 2.210711 4.068462 3.731627 19 H 3.386572 3.408393 3.404074 2.514114 3.599687 20 H 2.217969 4.342698 3.429139 2.268615 3.384744 21 H 1.089774 3.816300 2.874807 3.372158 3.386284 22 H 4.485158 1.125702 2.854995 5.084348 4.959119 23 H 3.578860 1.119455 3.432108 3.957524 3.450618 24 H 2.915350 3.431168 1.119489 4.641361 5.011844 25 H 4.166236 2.874936 1.125640 5.477129 5.785727 11 12 13 14 15 11 C 0.000000 12 O 1.218811 0.000000 13 O 3.398287 4.435313 0.000000 14 H 5.520248 6.386215 5.511482 0.000000 15 H 4.781180 5.812413 4.670931 1.814687 0.000000 16 H 3.826211 4.515222 3.330100 3.882855 4.248104 17 H 5.040142 5.694901 4.829122 2.782797 3.892453 18 H 2.628320 2.834812 5.186934 4.191175 4.024454 19 H 4.013586 5.119722 2.663121 2.922687 2.436456 20 H 3.374000 4.563366 2.939550 3.870264 2.338255 21 H 2.273957 2.945802 4.561545 4.657821 3.604865 22 H 4.565390 4.843367 5.768268 3.452996 4.462910 23 H 3.140967 3.278729 4.700455 4.456265 4.860393 24 H 4.140392 4.813014 5.638219 2.889215 2.326820 25 H 5.068899 5.621225 6.328244 2.135551 2.856485 16 17 18 19 20 16 H 0.000000 17 H 1.815355 0.000000 18 H 3.978062 4.208479 0.000000 19 H 2.415547 2.902787 4.291203 0.000000 20 H 4.134281 4.759884 4.012757 2.247403 0.000000 21 H 4.807109 5.353778 2.142022 4.125257 2.741201 22 H 2.890010 2.141893 2.898533 4.182535 5.286997 23 H 2.332502 2.867978 2.423525 3.987380 4.823783 24 H 4.823593 4.507525 2.433905 3.951776 3.297908 25 H 4.512426 3.577402 2.892925 4.201961 4.478015 21 22 23 24 25 21 H 0.000000 22 H 4.717999 0.000000 23 H 4.065541 1.814692 0.000000 24 H 2.380921 3.889879 4.243529 0.000000 25 H 3.886728 2.799120 3.898278 1.811599 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.300883 -0.840517 0.797289 2 6 0 1.397741 -0.704985 -1.508866 3 6 0 1.402321 1.346798 -0.049142 4 6 0 1.392982 -1.323659 -0.207048 5 6 0 -0.737427 -0.674780 1.233897 6 6 0 -0.767350 0.684069 1.232530 7 6 0 1.426342 0.877630 -1.414791 8 6 0 2.283733 0.739922 0.908048 9 6 0 -1.635903 -1.151704 0.145600 10 8 0 -2.204806 -0.030419 -0.493594 11 6 0 -1.684402 1.116704 0.139410 12 8 0 -2.056795 2.191329 -0.298773 13 8 0 -1.965271 -2.243023 -0.286857 14 1 0 3.363116 -1.086235 0.517240 15 1 0 2.099752 -1.284665 1.804728 16 1 0 0.525517 -1.026804 -2.132489 17 1 0 2.338761 -0.968211 -2.067470 18 1 0 0.726042 2.159575 0.240644 19 1 0 0.678253 -2.125340 0.013381 20 1 0 -0.234643 -1.356989 1.917870 21 1 0 -0.321330 1.382752 1.940003 22 1 0 2.393507 1.167377 -1.912631 23 1 0 0.587138 1.302261 -2.021920 24 1 0 2.034155 1.036149 1.958389 25 1 0 3.351188 1.040154 0.714484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1468513 0.7263895 0.5973920 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.0559536229 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 -0.023096 -0.004106 0.000820 Ang= -2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.657793616762E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 0.001916686 0.000646846 0.003668580 2 6 0.000828058 0.002852693 -0.000825412 3 6 0.000695511 0.002647185 -0.006017029 4 6 -0.003609980 -0.001920202 -0.001867466 5 6 0.001524923 -0.003353432 0.000066251 6 6 0.000462342 0.001580865 0.000276539 7 6 -0.000930887 -0.001374037 0.000594061 8 6 0.000730653 -0.000824310 0.006110100 9 6 -0.001120191 -0.001989389 -0.002373972 10 8 0.000482786 0.000377925 0.002250097 11 6 -0.000463135 0.001564579 -0.002163987 12 8 0.000263352 0.001377028 0.000209989 13 8 -0.000178128 -0.000879056 0.000787940 14 1 0.000075007 0.000227875 0.000347704 15 1 0.000000702 0.000004201 -0.000052688 16 1 -0.000159253 0.000120425 0.000000623 17 1 -0.000135369 0.000289208 -0.000201848 18 1 0.000836204 -0.000414703 -0.001104853 19 1 0.000562344 -0.000541791 -0.000050549 20 1 -0.000853396 -0.000067178 0.000233228 21 1 -0.000315293 0.000310490 -0.000372816 22 1 -0.000309264 -0.000221587 0.000136147 23 1 -0.000353639 -0.000154941 0.000138315 24 1 -0.000220354 0.000183052 0.000176858 25 1 0.000270319 -0.000441747 0.000034188 ------------------------------------------------------------------- Cartesian Forces: Max 0.006110100 RMS 0.001553269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006639301 RMS 0.000848773 Search for a saddle point. Step number 42 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03076 -0.00004 0.00120 0.00435 0.00627 Eigenvalues --- 0.00909 0.01229 0.01340 0.01625 0.01787 Eigenvalues --- 0.02345 0.02677 0.02961 0.03049 0.03286 Eigenvalues --- 0.03622 0.03737 0.03787 0.03958 0.04040 Eigenvalues --- 0.04103 0.04217 0.04306 0.04526 0.04979 Eigenvalues --- 0.05320 0.05520 0.06184 0.06702 0.07097 Eigenvalues --- 0.07288 0.07799 0.08118 0.08458 0.09221 Eigenvalues --- 0.09527 0.11256 0.11753 0.13070 0.14738 Eigenvalues --- 0.15634 0.16565 0.20378 0.25434 0.28595 Eigenvalues --- 0.31330 0.34917 0.35978 0.36590 0.36680 Eigenvalues --- 0.37333 0.37654 0.37998 0.38049 0.38279 Eigenvalues --- 0.38879 0.39581 0.39911 0.40797 0.42532 Eigenvalues --- 0.43574 0.44624 0.45818 0.49417 0.50109 Eigenvalues --- 0.70629 0.96101 1.29136 1.31937 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D3 1 0.61320 0.48655 0.17937 0.17573 0.15111 D27 D21 D24 A20 D78 1 -0.14432 -0.13726 -0.12708 -0.12018 0.11354 RFO step: Lambda0=1.006845715D-04 Lambda=-5.52680408D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02435325 RMS(Int)= 0.00023901 Iteration 2 RMS(Cart)= 0.00032918 RMS(Int)= 0.00006700 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71648 0.00440 0.00000 0.00636 0.00632 2.72280 R2 2.99410 0.00064 0.00000 0.00421 0.00425 2.99835 R3 2.12722 0.00014 0.00000 -0.00070 -0.00070 2.12652 R4 2.11502 -0.00004 0.00000 0.00002 0.00002 2.11504 R5 2.72377 0.00135 0.00000 0.00223 0.00222 2.72599 R6 2.99648 -0.00176 0.00000 -0.00493 -0.00490 2.99157 R7 2.11552 0.00001 0.00000 0.00075 0.00075 2.11627 R8 2.12697 -0.00026 0.00000 -0.00034 -0.00034 2.12662 R9 4.92395 0.00070 0.00000 0.07199 0.07197 4.99592 R10 2.72913 -0.00135 0.00000 -0.00431 -0.00428 2.72485 R11 2.71319 0.00664 0.00000 0.01197 0.01204 2.72523 R12 2.07176 -0.00045 0.00000 -0.00137 -0.00137 2.07039 R13 5.01259 -0.00049 0.00000 0.01674 0.01672 5.02931 R14 2.07192 -0.00006 0.00000 -0.00060 -0.00060 2.07132 R15 2.56848 0.00376 0.00000 0.00110 0.00102 2.56949 R16 2.81506 0.00118 0.00000 0.00545 0.00545 2.82051 R17 2.05800 0.00031 0.00000 0.00076 0.00076 2.05876 R18 2.81757 0.00063 0.00000 0.00261 0.00261 2.82019 R19 2.05938 -0.00001 0.00000 -0.00040 -0.00040 2.05898 R20 2.12727 -0.00032 0.00000 -0.00017 -0.00017 2.12709 R21 2.11546 -0.00009 0.00000 0.00053 0.00053 2.11599 R22 2.11553 0.00034 0.00000 -0.00050 -0.00050 2.11503 R23 2.12715 0.00016 0.00000 -0.00074 -0.00074 2.12641 R24 2.66545 0.00085 0.00000 -0.00134 -0.00133 2.66412 R25 2.30398 0.00064 0.00000 -0.00051 -0.00051 2.30347 R26 2.66405 0.00086 0.00000 0.00047 0.00048 2.66452 R27 2.30322 0.00097 0.00000 -0.00008 -0.00008 2.30314 A1 1.95763 -0.00042 0.00000 0.00246 0.00231 1.95994 A2 1.92709 0.00053 0.00000 0.00533 0.00538 1.93247 A3 1.96277 -0.00009 0.00000 -0.00681 -0.00676 1.95601 A4 1.81867 -0.00030 0.00000 -0.00534 -0.00527 1.81340 A5 1.90813 0.00039 0.00000 0.00230 0.00232 1.91046 A6 1.88272 -0.00011 0.00000 0.00228 0.00226 1.88498 A7 1.95506 0.00107 0.00000 0.00547 0.00540 1.96046 A8 1.95753 -0.00039 0.00000 -0.00434 -0.00430 1.95324 A9 1.92904 -0.00003 0.00000 0.00252 0.00252 1.93156 A10 1.91136 -0.00036 0.00000 -0.00203 -0.00201 1.90935 A11 1.82118 -0.00052 0.00000 -0.00127 -0.00125 1.81993 A12 1.88357 0.00020 0.00000 -0.00031 -0.00032 1.88325 A13 1.97834 -0.00116 0.00000 -0.00903 -0.00910 1.96923 A14 1.64662 0.00091 0.00000 -0.01037 -0.01034 1.63627 A15 1.09831 0.00035 0.00000 -0.00418 -0.00411 1.09420 A16 2.07475 -0.00023 0.00000 0.00453 0.00441 2.07916 A17 2.09561 -0.00057 0.00000 -0.01013 -0.01024 2.08537 A18 2.11278 0.00080 0.00000 0.00585 0.00572 2.11850 A19 2.07680 -0.00063 0.00000 0.00433 0.00428 2.08107 A20 1.61631 0.00173 0.00000 0.00399 0.00395 1.62026 A21 2.11414 0.00079 0.00000 0.00017 0.00018 2.11432 A22 1.96957 -0.00145 0.00000 -0.00442 -0.00445 1.96513 A23 2.09161 -0.00016 0.00000 -0.00501 -0.00507 2.08654 A24 1.09965 0.00004 0.00000 -0.01405 -0.01402 1.08563 A25 1.83558 -0.00035 0.00000 -0.00356 -0.00388 1.83170 A26 1.58003 0.00044 0.00000 0.02601 0.02608 1.60611 A27 1.38690 0.00022 0.00000 -0.00996 -0.00983 1.37707 A28 1.88185 -0.00001 0.00000 -0.00020 -0.00018 1.88167 A29 2.26149 0.00003 0.00000 -0.00345 -0.00355 2.25794 A30 2.13735 -0.00004 0.00000 0.00297 0.00300 2.14035 A31 1.80950 0.00016 0.00000 0.00408 0.00379 1.81329 A32 1.64860 -0.00019 0.00000 -0.00728 -0.00713 1.64147 A33 1.38519 0.00010 0.00000 -0.00850 -0.00844 1.37676 A34 1.88008 0.00031 0.00000 0.00275 0.00275 1.88282 A35 2.25403 0.00026 0.00000 0.00588 0.00587 2.25990 A36 2.14320 -0.00059 0.00000 -0.00732 -0.00738 2.13582 A37 1.96064 0.00071 0.00000 0.00257 0.00253 1.96317 A38 1.81951 -0.00040 0.00000 -0.00193 -0.00192 1.81758 A39 1.91016 -0.00021 0.00000 -0.00115 -0.00113 1.90903 A40 1.92716 -0.00008 0.00000 0.00119 0.00121 1.92837 A41 1.95751 -0.00032 0.00000 -0.00214 -0.00214 1.95537 A42 1.88241 0.00028 0.00000 0.00148 0.00147 1.88388 A43 1.96240 -0.00042 0.00000 -0.00095 -0.00098 1.96142 A44 1.90916 0.00017 0.00000 0.00022 0.00018 1.90934 A45 1.81704 -0.00014 0.00000 -0.00257 -0.00251 1.81453 A46 1.95713 0.00022 0.00000 -0.00137 -0.00135 1.95577 A47 1.93348 0.00013 0.00000 -0.00140 -0.00141 1.93208 A48 1.87777 0.00003 0.00000 0.00635 0.00635 1.88412 A49 1.89634 -0.00135 0.00000 -0.00425 -0.00427 1.89207 A50 2.35837 -0.00048 0.00000 -0.00541 -0.00540 2.35297 A51 2.02848 0.00183 0.00000 0.00966 0.00966 2.03814 A52 1.86972 0.00235 0.00000 0.00702 0.00701 1.87673 A53 1.89667 -0.00130 0.00000 -0.00525 -0.00526 1.89141 A54 2.35653 -0.00054 0.00000 -0.00401 -0.00400 2.35252 A55 2.02999 0.00184 0.00000 0.00926 0.00926 2.03925 D1 0.82808 -0.00053 0.00000 -0.02597 -0.02595 0.80214 D2 -1.23157 0.00029 0.00000 -0.02479 -0.02471 -1.25628 D3 -2.27494 -0.00067 0.00000 -0.01047 -0.01039 -2.28533 D4 -1.19196 -0.00024 0.00000 -0.02421 -0.02422 -1.21618 D5 3.03157 0.00058 0.00000 -0.02302 -0.02299 3.00858 D6 1.98821 -0.00038 0.00000 -0.00871 -0.00867 1.97954 D7 2.98736 -0.00041 0.00000 -0.02624 -0.02627 2.96109 D8 0.92771 0.00042 0.00000 -0.02506 -0.02504 0.90267 D9 -0.11566 -0.00055 0.00000 -0.01074 -0.01072 -0.12638 D10 -0.03608 -0.00029 0.00000 0.02128 0.02128 -0.01480 D11 2.15034 -0.00018 0.00000 0.01898 0.01895 2.16928 D12 -2.12998 -0.00014 0.00000 0.02507 0.02504 -2.10494 D13 2.04865 -0.00005 0.00000 0.02569 0.02570 2.07435 D14 -2.04812 0.00006 0.00000 0.02338 0.02337 -2.02476 D15 -0.04525 0.00010 0.00000 0.02947 0.02946 -0.01579 D16 -2.22562 -0.00016 0.00000 0.02662 0.02665 -2.19897 D17 -0.03920 -0.00005 0.00000 0.02432 0.02432 -0.01488 D18 1.96367 -0.00001 0.00000 0.03041 0.03042 1.99408 D19 -0.79131 -0.00029 0.00000 0.00428 0.00430 -0.78702 D20 1.07364 0.00054 0.00000 0.00894 0.00886 1.08249 D21 2.31221 -0.00013 0.00000 -0.01091 -0.01089 2.30132 D22 -2.94892 -0.00033 0.00000 0.00608 0.00612 -2.94280 D23 -1.08397 0.00050 0.00000 0.01075 0.01068 -1.07329 D24 0.15461 -0.00017 0.00000 -0.00910 -0.00907 0.14554 D25 1.23150 -0.00030 0.00000 0.00765 0.00768 1.23918 D26 3.09645 0.00053 0.00000 0.01232 0.01224 3.10869 D27 -1.94816 -0.00014 0.00000 -0.00754 -0.00751 -1.95566 D28 -0.02913 0.00003 0.00000 0.01471 0.01468 -0.01445 D29 2.05776 0.00006 0.00000 0.01630 0.01628 2.07404 D30 -2.21553 0.00008 0.00000 0.01650 0.01650 -2.19904 D31 2.15418 0.00002 0.00000 0.01151 0.01149 2.16566 D32 -2.04211 0.00005 0.00000 0.01310 0.01308 -2.02903 D33 -0.03223 0.00007 0.00000 0.01331 0.01330 -0.01893 D34 -2.11639 -0.00018 0.00000 0.00959 0.00958 -2.10681 D35 -0.02949 -0.00015 0.00000 0.01118 0.01118 -0.01831 D36 1.98040 -0.00013 0.00000 0.01139 0.01139 1.99179 D37 1.08322 -0.00026 0.00000 -0.03739 -0.03740 1.04583 D38 -0.82724 -0.00055 0.00000 -0.03887 -0.03885 -0.86609 D39 -2.96628 0.00002 0.00000 -0.03291 -0.03290 -2.99918 D40 -1.08230 -0.00008 0.00000 -0.03322 -0.03326 -1.11556 D41 -2.99277 -0.00037 0.00000 -0.03470 -0.03471 -3.02748 D42 1.15138 0.00021 0.00000 -0.02874 -0.02877 1.12261 D43 3.05710 -0.00040 0.00000 -0.04674 -0.04676 3.01034 D44 1.14663 -0.00069 0.00000 -0.04822 -0.04821 1.09842 D45 -0.99241 -0.00012 0.00000 -0.04226 -0.04226 -1.03467 D46 -1.09322 -0.00029 0.00000 0.00150 0.00157 -1.09165 D47 -3.11618 -0.00018 0.00000 0.00156 0.00163 -3.11455 D48 1.06703 -0.00026 0.00000 0.00029 0.00036 1.06739 D49 0.81630 -0.00009 0.00000 -0.01584 -0.01583 0.80048 D50 -1.20666 0.00002 0.00000 -0.01578 -0.01576 -1.22242 D51 2.97655 -0.00006 0.00000 -0.01704 -0.01704 2.95952 D52 -2.33529 -0.00002 0.00000 0.01326 0.01316 -2.32212 D53 1.92494 0.00009 0.00000 0.01332 0.01323 1.93817 D54 -0.17504 0.00001 0.00000 0.01205 0.01195 -0.16308 D55 1.30823 -0.00050 0.00000 -0.01921 -0.01931 1.28893 D56 -0.85174 -0.00057 0.00000 -0.01772 -0.01776 -0.86950 D57 -2.94992 -0.00085 0.00000 -0.02391 -0.02395 -2.97387 D58 -0.78134 0.00038 0.00000 -0.00307 -0.00305 -0.78439 D59 -2.94131 0.00030 0.00000 -0.00158 -0.00150 -2.94282 D60 1.24369 0.00003 0.00000 -0.00777 -0.00770 1.23599 D61 2.37035 0.00031 0.00000 -0.03237 -0.03252 2.33783 D62 0.21038 0.00024 0.00000 -0.03088 -0.03097 0.17941 D63 -1.88780 -0.00004 0.00000 -0.03707 -0.03716 -1.92497 D64 1.21780 -0.00001 0.00000 -0.03198 -0.03205 1.18575 D65 3.11394 0.00007 0.00000 -0.02502 -0.02507 3.08887 D66 -1.02297 -0.00009 0.00000 -0.02651 -0.02661 -1.04958 D67 -0.93021 0.00027 0.00000 -0.03755 -0.03752 -0.96773 D68 0.96593 0.00035 0.00000 -0.03059 -0.03054 0.93539 D69 3.11221 0.00019 0.00000 -0.03208 -0.03208 3.08013 D70 -2.90308 -0.00010 0.00000 -0.03007 -0.03009 -2.93317 D71 -1.00694 -0.00002 0.00000 -0.02311 -0.02311 -1.03005 D72 1.13934 -0.00018 0.00000 -0.02460 -0.02465 1.11469 D73 -0.06762 0.00035 0.00000 0.03367 0.03357 -0.03405 D74 1.66562 0.00030 0.00000 0.02802 0.02799 1.69361 D75 -1.59160 0.00004 0.00000 0.04028 0.04035 -1.55125 D76 -1.73579 -0.00001 0.00000 0.00652 0.00646 -1.72933 D77 -0.00255 -0.00006 0.00000 0.00088 0.00088 -0.00167 D78 3.02342 -0.00032 0.00000 0.01314 0.01324 3.03665 D79 1.48148 0.00036 0.00000 0.01671 0.01658 1.49806 D80 -3.06846 0.00031 0.00000 0.01107 0.01100 -3.05747 D81 -0.04250 0.00005 0.00000 0.02332 0.02335 -0.01915 D82 -1.85899 0.00038 0.00000 -0.00340 -0.00321 -1.86220 D83 1.28158 0.00028 0.00000 -0.00736 -0.00719 1.27439 D84 -0.00661 0.00016 0.00000 0.00160 0.00157 -0.00505 D85 3.13396 0.00006 0.00000 -0.00236 -0.00241 3.13154 D86 3.06585 -0.00018 0.00000 -0.00803 -0.00805 3.05780 D87 -0.07676 -0.00027 0.00000 -0.01199 -0.01203 -0.08879 D88 1.85915 0.00010 0.00000 -0.00088 -0.00110 1.85805 D89 -1.28059 0.00010 0.00000 -0.00116 -0.00136 -1.28195 D90 0.01092 -0.00006 0.00000 -0.00311 -0.00307 0.00785 D91 -3.12882 -0.00005 0.00000 -0.00339 -0.00332 -3.13214 D92 -3.02403 0.00012 0.00000 -0.01543 -0.01536 -3.03939 D93 0.11941 0.00012 0.00000 -0.01570 -0.01562 0.10380 D94 0.01329 -0.00017 0.00000 -0.00344 -0.00340 0.00989 D95 -3.12749 -0.00009 0.00000 -0.00032 -0.00023 -3.12773 D96 -0.01483 0.00013 0.00000 0.00399 0.00394 -0.01089 D97 3.12531 0.00013 0.00000 0.00419 0.00413 3.12944 Item Value Threshold Converged? Maximum Force 0.006639 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.099816 0.001800 NO RMS Displacement 0.024358 0.001200 NO Predicted change in Energy=-2.397119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350907 -0.546931 2.366831 2 6 0 3.009083 -0.951352 0.002406 3 6 0 2.474339 1.387671 0.760031 4 6 0 2.153937 -1.250497 1.124965 5 6 0 -0.309039 -0.289794 0.818656 6 6 0 -0.140927 1.040022 0.590266 7 6 0 3.206478 0.605598 -0.205106 8 6 0 2.528898 1.015024 2.152114 9 6 0 -0.464529 -0.964090 -0.503785 10 8 0 -0.388654 0.015614 -1.514691 11 6 0 -0.180932 1.260111 -0.885253 12 8 0 -0.076016 2.233322 -1.611373 13 8 0 -0.628772 -2.116095 -0.866726 14 1 0 3.313559 -0.864026 2.855769 15 1 0 1.517915 -0.731207 3.091291 16 1 0 2.627939 -1.407698 -0.946603 17 1 0 4.049464 -1.341656 0.180469 18 1 0 1.875028 2.239695 0.420580 19 1 0 1.335879 -1.970038 1.004689 20 1 0 -0.407434 -0.821539 1.764419 21 1 0 -0.084175 1.863393 1.301597 22 1 0 4.314170 0.761462 -0.079722 23 1 0 2.936904 0.877314 -1.257392 24 1 0 1.768972 1.563340 2.764099 25 1 0 3.544966 1.234326 2.583038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.487420 0.000000 3 C 2.517881 2.516144 0.000000 4 C 1.440845 1.442533 2.682493 0.000000 5 C 3.088410 3.480497 3.250311 2.661396 0.000000 6 C 3.447294 3.772759 2.643728 3.286150 1.359718 7 C 2.945367 1.583073 1.441928 2.514363 3.769440 8 C 1.586660 2.952704 1.442129 2.515595 3.396255 9 C 4.042417 3.510324 3.970511 3.096969 1.492549 10 O 4.784126 3.844636 3.905590 3.877575 2.354596 11 C 4.500184 3.981797 3.126291 3.974386 2.306930 12 O 5.426405 4.718503 3.583713 4.959560 3.510763 13 O 4.668689 3.917398 4.955000 3.529811 2.505618 14 H 1.125304 2.870890 3.188502 2.118907 4.195567 15 H 1.119230 3.437042 3.292289 2.130874 2.949149 16 H 3.434605 1.119884 3.278763 2.130911 3.604399 17 H 2.880428 1.125361 3.204082 2.119766 4.528824 18 H 3.432148 3.412292 1.095603 3.571469 3.365550 19 H 2.216065 2.200432 3.553893 1.096094 2.358725 20 H 2.836680 3.846314 3.767495 2.674608 1.089450 21 H 3.588037 4.379376 2.658119 3.838835 2.218109 22 H 3.398811 2.154932 2.117145 3.188395 4.825587 23 H 3.937876 2.221784 2.131767 3.288806 4.025949 24 H 2.224795 3.935543 2.131828 3.279122 3.396613 25 H 2.155319 3.424036 2.119696 3.199263 4.504369 6 7 8 9 10 6 C 0.000000 7 C 3.467919 0.000000 8 C 3.093212 2.486610 0.000000 9 C 2.306107 4.003676 4.464448 0.000000 10 O 2.354065 3.871443 4.791283 1.409790 0.000000 11 C 1.492379 3.516466 4.077848 2.274427 1.410005 12 O 2.505074 3.924518 4.736419 3.406045 2.241722 13 O 3.510255 4.749158 5.374774 1.218941 2.240915 14 H 4.548777 3.397090 2.154450 5.056734 5.794917 15 H 3.484844 3.937579 2.225638 4.112042 5.040617 16 H 4.002489 2.222135 3.934646 3.155350 3.383545 17 H 4.837324 2.156639 3.428330 4.581145 4.940915 18 H 2.352038 2.198753 2.219364 4.073355 3.716997 19 H 3.378337 3.405384 3.413279 2.555170 3.641992 20 H 2.216995 4.356157 3.485014 2.273395 3.384337 21 H 1.089565 3.831527 2.875980 3.376201 3.382081 22 H 4.513798 1.125610 2.869248 5.098365 4.973126 23 H 3.593516 1.119735 3.436592 3.940614 3.445006 24 H 2.940599 3.435094 1.119225 4.696328 5.035757 25 H 4.194604 2.878128 1.125248 5.517025 5.809476 11 12 13 14 15 11 C 0.000000 12 O 1.218769 0.000000 13 O 3.405830 4.447187 0.000000 14 H 5.542443 6.406102 5.564766 0.000000 15 H 4.760708 5.783088 4.710848 1.815888 0.000000 16 H 3.874368 4.583701 3.333823 3.901754 4.241979 17 H 5.079489 5.745499 4.856158 2.815478 3.905672 18 H 2.625216 2.816993 5.186433 4.199119 4.010797 19 H 4.038126 5.148346 2.717238 2.925914 2.433464 20 H 3.377178 4.564864 2.940712 3.877969 2.340026 21 H 2.270600 2.936377 4.564486 4.625890 3.535767 22 H 4.593852 4.877096 5.773422 3.501506 4.483574 23 H 3.163214 3.322912 4.671956 4.482436 4.848909 24 H 4.148716 4.795583 5.698273 2.878586 2.331315 25 H 5.090385 5.630505 6.367597 2.128618 2.868899 16 17 18 19 20 16 H 0.000000 17 H 1.815320 0.000000 18 H 3.967309 4.196654 0.000000 19 H 2.406903 2.904780 4.284124 0.000000 20 H 4.111777 4.758504 4.048048 2.221572 0.000000 21 H 4.807286 5.349415 2.180888 4.098767 2.743639 22 H 2.880992 2.135621 2.895667 4.184167 5.310395 23 H 2.326657 2.868635 2.408164 3.973375 4.816850 24 H 4.830549 4.507194 2.441472 3.970875 3.379904 25 H 4.503287 3.558446 2.911303 4.199904 4.529701 21 22 23 24 25 21 H 0.000000 22 H 4.740014 0.000000 23 H 4.080159 1.815817 0.000000 24 H 2.379726 3.899790 4.243476 0.000000 25 H 3.899806 2.811684 3.904626 1.815266 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306576 -0.815503 0.838467 2 6 0 1.424106 -0.747371 -1.486153 3 6 0 1.418026 1.348208 -0.093498 4 6 0 1.414934 -1.333249 -0.167986 5 6 0 -0.754088 -0.676929 1.227584 6 6 0 -0.773832 0.682645 1.226380 7 6 0 1.437286 0.834999 -1.440867 8 6 0 2.299835 0.770290 0.890453 9 6 0 -1.661116 -1.147676 0.139742 10 8 0 -2.218404 -0.018871 -0.494873 11 6 0 -1.691886 1.126540 0.136732 12 8 0 -2.055385 2.207741 -0.292534 13 8 0 -1.994545 -2.239028 -0.288739 14 1 0 3.374529 -1.073467 0.595077 15 1 0 2.075364 -1.222903 1.854953 16 1 0 0.556913 -1.094577 -2.103863 17 1 0 2.369243 -1.017160 -2.034209 18 1 0 0.723456 2.154644 0.166460 19 1 0 0.697255 -2.128204 0.065262 20 1 0 -0.259795 -1.360288 1.917219 21 1 0 -0.313622 1.382817 1.922883 22 1 0 2.397537 1.116844 -1.956112 23 1 0 0.587953 1.231328 -2.053536 24 1 0 2.050075 1.107125 1.928156 25 1 0 3.368709 1.053378 0.681758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1435445 0.7175258 0.5905584 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0121349523 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006780 0.001273 0.001413 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.680608098679E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 0.001355915 -0.000117536 -0.000076112 2 6 -0.000303653 0.000560810 0.000716709 3 6 -0.000165644 0.000088297 0.000507769 4 6 -0.001177780 0.001074876 -0.000663282 5 6 0.000316775 -0.000378940 -0.000926554 6 6 0.000102044 0.000224611 -0.000285245 7 6 0.000106269 -0.000809402 0.000621038 8 6 0.000467452 -0.000041817 -0.000881136 9 6 0.000104731 0.000041887 0.000683022 10 8 0.000050939 0.000143215 -0.000618401 11 6 -0.000142027 -0.000085791 0.000527424 12 8 -0.000028223 -0.000348128 -0.000072737 13 8 -0.000143678 0.000304025 -0.000078619 14 1 -0.000105261 -0.000190471 0.000068011 15 1 0.000243465 0.000192449 0.000177705 16 1 0.000049126 0.000003461 0.000019540 17 1 -0.000155574 0.000111639 0.000072169 18 1 -0.000337650 -0.000106299 0.000086070 19 1 0.000327749 -0.000408325 0.000128202 20 1 -0.000480313 -0.000251875 -0.000166641 21 1 -0.000068913 0.000028122 0.000066498 22 1 -0.000087260 -0.000041847 0.000004002 23 1 -0.000031416 -0.000021339 0.000050638 24 1 0.000136500 0.000078836 0.000071490 25 1 -0.000033574 -0.000050457 -0.000031561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355915 RMS 0.000396858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999511 RMS 0.000237667 Search for a saddle point. Step number 43 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02864 -0.00118 0.00064 0.00417 0.00623 Eigenvalues --- 0.00915 0.01198 0.01327 0.01627 0.01776 Eigenvalues --- 0.02346 0.02674 0.02965 0.03049 0.03285 Eigenvalues --- 0.03625 0.03738 0.03791 0.03949 0.04047 Eigenvalues --- 0.04106 0.04221 0.04305 0.04529 0.04976 Eigenvalues --- 0.05317 0.05531 0.06185 0.06703 0.07097 Eigenvalues --- 0.07285 0.07798 0.08113 0.08458 0.09226 Eigenvalues --- 0.09523 0.11256 0.11759 0.13078 0.14769 Eigenvalues --- 0.15634 0.16574 0.20424 0.25429 0.28621 Eigenvalues --- 0.31327 0.34936 0.35950 0.36567 0.36695 Eigenvalues --- 0.37338 0.37655 0.37999 0.38049 0.38274 Eigenvalues --- 0.38839 0.39579 0.39902 0.40777 0.42527 Eigenvalues --- 0.43584 0.44648 0.45799 0.49461 0.50128 Eigenvalues --- 0.70633 0.96111 1.29137 1.31939 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D3 1 0.61776 0.47012 0.18662 0.18304 0.16011 D27 D21 D24 A20 A13 1 -0.14765 -0.13798 -0.12979 -0.11950 0.11433 RFO step: Lambda0=1.800055985D-05 Lambda=-1.28132919D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08073990 RMS(Int)= 0.00252779 Iteration 2 RMS(Cart)= 0.00354182 RMS(Int)= 0.00072464 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00072462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72280 0.00017 0.00000 -0.01221 -0.01256 2.71024 R2 2.99835 -0.00002 0.00000 0.00991 0.00988 3.00823 R3 2.12652 -0.00001 0.00000 -0.00170 -0.00170 2.12482 R4 2.11504 -0.00010 0.00000 0.00226 0.00226 2.11730 R5 2.72599 -0.00100 0.00000 -0.01002 -0.00962 2.71637 R6 2.99157 -0.00099 0.00000 -0.01358 -0.01314 2.97844 R7 2.11627 -0.00003 0.00000 0.00028 0.00028 2.11655 R8 2.12662 -0.00017 0.00000 -0.00004 -0.00004 2.12659 R9 4.99592 0.00013 0.00000 0.10039 0.10038 5.09630 R10 2.72485 -0.00047 0.00000 0.00004 -0.00002 2.72483 R11 2.72523 -0.00068 0.00000 -0.02623 -0.02589 2.69934 R12 2.07039 0.00008 0.00000 0.00326 0.00326 2.07365 R13 5.02931 0.00016 0.00000 0.01389 0.01367 5.04298 R14 2.07132 0.00001 0.00000 0.00167 0.00167 2.07299 R15 2.56949 0.00007 0.00000 -0.00389 -0.00451 2.56498 R16 2.82051 -0.00038 0.00000 -0.00586 -0.00603 2.81448 R17 2.05876 0.00002 0.00000 0.00049 0.00049 2.05925 R18 2.82019 -0.00019 0.00000 -0.00492 -0.00491 2.81528 R19 2.05898 0.00006 0.00000 0.00116 0.00116 2.06014 R20 2.12709 -0.00009 0.00000 -0.00056 -0.00056 2.12654 R21 2.11599 -0.00005 0.00000 0.00048 0.00048 2.11648 R22 2.11503 -0.00001 0.00000 0.00003 0.00003 2.11506 R23 2.12641 -0.00005 0.00000 -0.00072 -0.00072 2.12569 R24 2.66412 0.00020 0.00000 0.00287 0.00302 2.66713 R25 2.30347 -0.00024 0.00000 -0.00119 -0.00119 2.30227 R26 2.66452 -0.00004 0.00000 0.00124 0.00150 2.66602 R27 2.30314 -0.00024 0.00000 -0.00066 -0.00066 2.30248 A1 1.95994 -0.00020 0.00000 0.00201 0.00001 1.95995 A2 1.93247 -0.00002 0.00000 0.00728 0.00773 1.94020 A3 1.95601 0.00027 0.00000 0.00171 0.00231 1.95832 A4 1.81340 0.00030 0.00000 -0.00061 0.00036 1.81376 A5 1.91046 -0.00021 0.00000 -0.01046 -0.01016 1.90030 A6 1.88498 -0.00014 0.00000 -0.00027 -0.00061 1.88438 A7 1.96046 0.00036 0.00000 0.00259 0.00183 1.96229 A8 1.95324 -0.00011 0.00000 0.00182 0.00207 1.95531 A9 1.93156 -0.00009 0.00000 -0.00128 -0.00110 1.93046 A10 1.90935 -0.00014 0.00000 -0.00313 -0.00324 1.90611 A11 1.81993 -0.00010 0.00000 -0.00069 -0.00009 1.81984 A12 1.88325 0.00008 0.00000 0.00041 0.00028 1.88354 A13 1.96923 -0.00042 0.00000 -0.00471 -0.00541 1.96383 A14 1.63627 0.00084 0.00000 -0.00446 -0.00467 1.63160 A15 1.09420 -0.00017 0.00000 -0.04751 -0.04669 1.04751 A16 2.07916 -0.00050 0.00000 -0.00209 -0.00248 2.07668 A17 2.08537 0.00013 0.00000 0.00964 0.00876 2.09413 A18 2.11850 0.00037 0.00000 -0.00866 -0.00937 2.10913 A19 2.08107 -0.00059 0.00000 0.00828 0.00828 2.08936 A20 1.62026 0.00093 0.00000 0.01048 0.00966 1.62992 A21 2.11432 0.00063 0.00000 -0.00359 -0.00342 2.11090 A22 1.96513 -0.00036 0.00000 0.00372 0.00309 1.96822 A23 2.08654 -0.00003 0.00000 -0.00531 -0.00559 2.08094 A24 1.08563 -0.00001 0.00000 -0.02999 -0.02897 1.05666 A25 1.83170 -0.00017 0.00000 -0.01643 -0.01953 1.81216 A26 1.60611 0.00015 0.00000 0.06572 0.06660 1.67271 A27 1.37707 0.00014 0.00000 -0.04355 -0.04116 1.33591 A28 1.88167 0.00005 0.00000 0.00185 0.00237 1.88404 A29 2.25794 -0.00001 0.00000 0.01544 0.01398 2.27193 A30 2.14035 -0.00005 0.00000 -0.01719 -0.01622 2.12413 A31 1.81329 0.00007 0.00000 0.01233 0.00900 1.82230 A32 1.64147 0.00004 0.00000 -0.03896 -0.03694 1.60453 A33 1.37676 -0.00001 0.00000 -0.00014 0.00090 1.37766 A34 1.88282 -0.00013 0.00000 -0.00401 -0.00417 1.87865 A35 2.25990 0.00000 0.00000 -0.00391 -0.00405 2.25585 A36 2.13582 0.00012 0.00000 0.01059 0.01055 2.14636 A37 1.96317 0.00011 0.00000 -0.00083 -0.00202 1.96115 A38 1.81758 0.00006 0.00000 0.00322 0.00394 1.82152 A39 1.90903 -0.00015 0.00000 -0.00089 -0.00083 1.90820 A40 1.92837 -0.00006 0.00000 0.00162 0.00191 1.93028 A41 1.95537 0.00000 0.00000 -0.00151 -0.00115 1.95422 A42 1.88388 0.00003 0.00000 -0.00132 -0.00151 1.88237 A43 1.96142 0.00015 0.00000 -0.00495 -0.00630 1.95512 A44 1.90934 -0.00016 0.00000 -0.00911 -0.00891 1.90043 A45 1.81453 0.00008 0.00000 -0.00117 -0.00045 1.81408 A46 1.95577 0.00007 0.00000 0.00842 0.00877 1.96455 A47 1.93208 -0.00013 0.00000 0.00560 0.00591 1.93799 A48 1.88412 -0.00002 0.00000 0.00057 0.00030 1.88441 A49 1.89207 0.00013 0.00000 0.00455 0.00417 1.89624 A50 2.35297 0.00013 0.00000 0.00416 0.00434 2.35731 A51 2.03814 -0.00026 0.00000 -0.00868 -0.00850 2.02964 A52 1.87673 -0.00028 0.00000 -0.01035 -0.01032 1.86641 A53 1.89141 0.00022 0.00000 0.00812 0.00801 1.89942 A54 2.35252 0.00019 0.00000 0.01289 0.01293 2.36545 A55 2.03925 -0.00042 0.00000 -0.02100 -0.02094 2.01831 D1 0.80214 0.00033 0.00000 -0.06546 -0.06533 0.73681 D2 -1.25628 0.00035 0.00000 -0.07976 -0.07857 -1.33486 D3 -2.28533 -0.00007 0.00000 -0.05171 -0.05117 -2.33650 D4 -1.21618 0.00009 0.00000 -0.07057 -0.07073 -1.28692 D5 3.00858 0.00012 0.00000 -0.08487 -0.08398 2.92461 D6 1.97954 -0.00031 0.00000 -0.05682 -0.05657 1.92296 D7 2.96109 0.00011 0.00000 -0.07646 -0.07697 2.88411 D8 0.90267 0.00013 0.00000 -0.09075 -0.09022 0.81245 D9 -0.12638 -0.00030 0.00000 -0.06270 -0.06281 -0.18919 D10 -0.01480 -0.00009 0.00000 0.09966 0.09964 0.08483 D11 2.16928 -0.00001 0.00000 0.10019 0.09987 2.26916 D12 -2.10494 -0.00006 0.00000 0.09624 0.09611 -2.00884 D13 2.07435 -0.00004 0.00000 0.10906 0.10914 2.18349 D14 -2.02476 0.00004 0.00000 0.10958 0.10938 -1.91538 D15 -0.01579 -0.00001 0.00000 0.10564 0.10561 0.08982 D16 -2.19897 -0.00014 0.00000 0.10384 0.10421 -2.09476 D17 -0.01488 -0.00006 0.00000 0.10437 0.10444 0.08956 D18 1.99408 -0.00011 0.00000 0.10042 0.10067 2.09476 D19 -0.78702 -0.00037 0.00000 -0.01882 -0.01885 -0.80587 D20 1.08249 0.00022 0.00000 0.00246 0.00112 1.08362 D21 2.30132 0.00004 0.00000 -0.03230 -0.03271 2.26861 D22 -2.94280 -0.00038 0.00000 -0.01802 -0.01754 -2.96034 D23 -1.07329 0.00022 0.00000 0.00326 0.00244 -1.07085 D24 0.14554 0.00004 0.00000 -0.03151 -0.03140 0.11415 D25 1.23918 -0.00034 0.00000 -0.01889 -0.01854 1.22064 D26 3.10869 0.00026 0.00000 0.00239 0.00144 3.11013 D27 -1.95566 0.00008 0.00000 -0.03237 -0.03239 -1.98806 D28 -0.01445 0.00002 0.00000 0.05946 0.05944 0.04499 D29 2.07404 0.00005 0.00000 0.06297 0.06311 2.13716 D30 -2.19904 0.00005 0.00000 0.06268 0.06301 -2.13603 D31 2.16566 0.00003 0.00000 0.06133 0.06102 2.22668 D32 -2.02903 0.00006 0.00000 0.06484 0.06469 -1.96434 D33 -0.01893 0.00006 0.00000 0.06456 0.06458 0.04566 D34 -2.10681 0.00001 0.00000 0.06005 0.05985 -2.04695 D35 -0.01831 0.00003 0.00000 0.06356 0.06353 0.04521 D36 1.99179 0.00003 0.00000 0.06328 0.06342 2.05521 D37 1.04583 -0.00015 0.00000 -0.12171 -0.12229 0.92354 D38 -0.86609 -0.00004 0.00000 -0.10834 -0.10870 -0.97479 D39 -2.99918 -0.00016 0.00000 -0.12646 -0.12679 -3.12597 D40 -1.11556 0.00011 0.00000 -0.11516 -0.11500 -1.23057 D41 -3.02748 0.00021 0.00000 -0.10179 -0.10142 -3.12890 D42 1.12261 0.00010 0.00000 -0.11991 -0.11950 1.00311 D43 3.01034 0.00012 0.00000 -0.12028 -0.12036 2.88998 D44 1.09842 0.00023 0.00000 -0.10691 -0.10677 0.99165 D45 -1.03467 0.00012 0.00000 -0.12502 -0.12485 -1.15952 D46 -1.09165 -0.00012 0.00000 -0.00998 -0.00898 -1.10063 D47 -3.11455 -0.00023 0.00000 -0.01452 -0.01387 -3.12841 D48 1.06739 -0.00023 0.00000 -0.01294 -0.01249 1.05490 D49 0.80048 0.00036 0.00000 -0.02055 -0.02050 0.77997 D50 -1.22242 0.00025 0.00000 -0.02509 -0.02539 -1.24781 D51 2.95952 0.00025 0.00000 -0.02351 -0.02401 2.93550 D52 -2.32212 0.00024 0.00000 0.04559 0.04628 -2.27584 D53 1.93817 0.00013 0.00000 0.04105 0.04140 1.97956 D54 -0.16308 0.00013 0.00000 0.04263 0.04277 -0.12031 D55 1.28893 -0.00032 0.00000 -0.07117 -0.07239 1.21653 D56 -0.86950 -0.00028 0.00000 -0.06179 -0.06249 -0.93199 D57 -2.97387 -0.00021 0.00000 -0.07211 -0.07309 -3.04697 D58 -0.78439 -0.00019 0.00000 -0.06170 -0.06184 -0.84624 D59 -2.94282 -0.00014 0.00000 -0.05232 -0.05194 -2.99476 D60 1.23599 -0.00008 0.00000 -0.06264 -0.06255 1.17345 D61 2.33783 -0.00006 0.00000 -0.12893 -0.12901 2.20882 D62 0.17941 -0.00002 0.00000 -0.11955 -0.11911 0.06030 D63 -1.92497 0.00004 0.00000 -0.12987 -0.12972 -2.05468 D64 1.18575 -0.00037 0.00000 -0.11184 -0.11202 1.07373 D65 3.08887 -0.00030 0.00000 -0.09267 -0.09298 2.99589 D66 -1.04958 -0.00039 0.00000 -0.12041 -0.12158 -1.17116 D67 -0.96773 -0.00008 0.00000 -0.12802 -0.12773 -1.09546 D68 0.93539 -0.00001 0.00000 -0.10885 -0.10868 0.82670 D69 3.08013 -0.00010 0.00000 -0.13660 -0.13729 2.94284 D70 -2.93317 -0.00019 0.00000 -0.11347 -0.11331 -3.04648 D71 -1.03005 -0.00012 0.00000 -0.09431 -0.09427 -1.12432 D72 1.11469 -0.00021 0.00000 -0.12205 -0.12287 0.99182 D73 -0.03405 0.00007 0.00000 0.11225 0.11111 0.07706 D74 1.69361 0.00011 0.00000 0.07296 0.07277 1.76638 D75 -1.55125 0.00002 0.00000 0.10322 0.10351 -1.44774 D76 -1.72933 -0.00005 0.00000 0.04559 0.04457 -1.68476 D77 -0.00167 -0.00001 0.00000 0.00630 0.00622 0.00456 D78 3.03665 -0.00009 0.00000 0.03656 0.03697 3.07362 D79 1.49806 0.00012 0.00000 0.04530 0.04376 1.54181 D80 -3.05747 0.00015 0.00000 0.00601 0.00541 -3.05206 D81 -0.01915 0.00007 0.00000 0.03627 0.03616 0.01701 D82 -1.86220 0.00015 0.00000 -0.00313 -0.00126 -1.86346 D83 1.27439 0.00021 0.00000 0.00342 0.00501 1.27940 D84 -0.00505 0.00003 0.00000 0.00242 0.00211 -0.00293 D85 3.13154 0.00008 0.00000 0.00897 0.00838 3.13992 D86 3.05780 -0.00012 0.00000 0.00455 0.00455 3.06235 D87 -0.08879 -0.00006 0.00000 0.01110 0.01081 -0.07798 D88 1.85805 0.00006 0.00000 -0.01442 -0.01653 1.84152 D89 -1.28195 0.00005 0.00000 -0.02137 -0.02308 -1.30503 D90 0.00785 -0.00001 0.00000 -0.01301 -0.01262 -0.00477 D91 -3.13214 -0.00003 0.00000 -0.01996 -0.01917 3.13188 D92 -3.03939 0.00007 0.00000 -0.03969 -0.04003 -3.07942 D93 0.10380 0.00006 0.00000 -0.04665 -0.04657 0.05722 D94 0.00989 -0.00004 0.00000 -0.01061 -0.00999 -0.00010 D95 -3.12773 -0.00008 0.00000 -0.01586 -0.01496 3.14050 D96 -0.01089 0.00003 0.00000 0.01436 0.01373 0.00284 D97 3.12944 0.00004 0.00000 0.01992 0.01885 -3.13490 Item Value Threshold Converged? Maximum Force 0.001000 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.338940 0.001800 NO RMS Displacement 0.080875 0.001200 NO Predicted change in Energy=-6.184399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327377 -0.490440 2.386304 2 6 0 3.038157 -0.977851 0.057369 3 6 0 2.496245 1.378551 0.725589 4 6 0 2.168787 -1.237406 1.172299 5 6 0 -0.318223 -0.357554 0.769519 6 6 0 -0.170534 0.985703 0.642255 7 6 0 3.204699 0.562981 -0.229430 8 6 0 2.588125 1.056180 2.114131 9 6 0 -0.463861 -0.934644 -0.595745 10 8 0 -0.401286 0.114237 -1.538054 11 6 0 -0.223723 1.310044 -0.810818 12 8 0 -0.155850 2.327529 -1.477647 13 8 0 -0.617933 -2.056130 -1.046085 14 1 0 3.240628 -0.823378 2.951466 15 1 0 1.443005 -0.594835 3.066261 16 1 0 2.689785 -1.490816 -0.875355 17 1 0 4.082732 -1.333328 0.278480 18 1 0 1.834324 2.181345 0.377001 19 1 0 1.352406 -1.961136 1.057849 20 1 0 -0.408764 -0.973159 1.664111 21 1 0 -0.095456 1.747950 1.418037 22 1 0 4.313349 0.742098 -0.157678 23 1 0 2.889168 0.780454 -1.281819 24 1 0 1.884119 1.658304 2.742244 25 1 0 3.630687 1.227270 2.500287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483287 0.000000 3 C 2.505916 2.508549 0.000000 4 C 1.434196 1.437442 2.673951 0.000000 5 C 3.103361 3.486719 3.307147 2.668631 0.000000 6 C 3.385301 3.807011 2.696847 3.270411 1.357331 7 C 2.953210 1.576120 1.441917 2.505864 3.775747 8 C 1.591885 2.927470 1.428430 2.514643 3.500497 9 C 4.108642 3.562661 3.982339 3.185668 1.489358 10 O 4.817864 3.945605 3.888220 3.972182 2.356773 11 C 4.468942 4.077753 3.124654 4.018253 2.299408 12 O 5.388644 4.845977 3.576090 5.013474 3.505109 13 O 4.786182 3.968285 4.963262 3.654770 2.504278 14 H 1.124404 2.905280 3.218249 2.117946 4.200393 15 H 1.120426 3.427046 3.237640 2.127617 2.904006 16 H 3.430817 1.120031 3.291466 2.128036 3.610817 17 H 2.869608 1.125341 3.173505 2.114544 4.534496 18 H 3.379176 3.395865 1.097329 3.525936 3.351647 19 H 2.208690 2.193072 3.545741 1.096979 2.333583 20 H 2.870723 3.803013 3.853627 2.637324 1.089707 21 H 3.437739 4.370462 2.707924 3.754935 2.214350 22 H 3.454718 2.151879 2.118278 3.207245 4.849782 23 H 3.922487 2.215234 2.131149 3.257822 3.973714 24 H 2.222672 3.935693 2.125996 3.306192 3.578497 25 H 2.159198 3.343875 2.111728 3.158375 4.593594 6 7 8 9 10 6 C 0.000000 7 C 3.511514 0.000000 8 C 3.127552 2.472991 0.000000 9 C 2.303566 3.979372 4.541081 0.000000 10 O 2.359331 3.862253 4.812721 1.411387 0.000000 11 C 1.489781 3.556711 4.065250 2.267718 1.410799 12 O 2.508924 3.995619 4.695380 3.393286 2.227678 13 O 3.507621 4.705230 5.472865 1.218309 2.235948 14 H 4.499028 3.470069 2.158618 5.130138 5.856487 15 H 3.313218 3.912248 2.223443 4.142692 5.010380 16 H 4.076483 2.213694 3.928683 3.214497 3.545432 17 H 4.858036 2.150559 3.363512 4.647013 5.049917 18 H 2.349335 2.205627 2.202688 3.992151 3.596988 19 H 3.343041 3.385151 3.427380 2.662120 3.757834 20 H 2.222179 4.359168 3.647201 2.260855 3.381766 21 H 1.090181 3.874187 2.857393 3.374514 3.391316 22 H 4.561189 1.125315 2.869872 5.081840 4.952517 23 H 3.620216 1.119990 3.420399 3.828193 3.366985 24 H 3.013959 3.431401 1.119243 4.835138 5.091971 25 H 4.237914 2.841495 1.124866 5.569973 5.814107 11 12 13 14 15 11 C 0.000000 12 O 1.218418 0.000000 13 O 3.397334 4.429021 0.000000 14 H 5.541480 6.409471 5.691097 0.000000 15 H 4.630150 5.634151 4.826411 1.815725 0.000000 16 H 4.041968 4.800016 3.360019 3.923449 4.230080 17 H 5.169094 5.869535 4.936919 2.848515 3.909636 18 H 2.530936 2.724313 5.098523 4.199277 3.884897 19 H 4.083713 5.205403 2.884059 2.906142 2.430784 20 H 3.372318 4.563896 2.926045 3.872697 2.353340 21 H 2.275085 2.953735 4.562445 4.482476 3.251483 22 H 4.618893 4.922362 5.739067 3.642557 4.518854 23 H 3.192553 3.421100 4.516806 4.540540 4.784204 24 H 4.145906 4.734640 5.865895 2.835955 2.318664 25 H 5.082001 5.601106 6.434923 2.135619 2.902816 16 17 18 19 20 16 H 0.000000 17 H 1.815610 0.000000 18 H 3.973031 4.173484 0.000000 19 H 2.397303 2.907962 4.225630 0.000000 20 H 4.039537 4.714153 4.079092 2.108405 0.000000 21 H 4.848383 5.315084 2.235093 3.997919 2.750117 22 H 2.852529 2.133262 2.915970 4.189530 5.344097 23 H 2.315952 2.885690 2.413892 3.918163 4.757102 24 H 4.863443 4.455771 2.422896 4.027438 3.652983 25 H 4.434889 3.420150 2.940327 4.175778 4.675280 21 22 23 24 25 21 H 0.000000 22 H 4.788755 0.000000 23 H 4.139233 1.814788 0.000000 24 H 2.383333 3.892319 4.239556 0.000000 25 H 3.914909 2.786789 3.879925 1.815168 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303918 -0.701102 0.947772 2 6 0 1.504565 -0.889072 -1.395818 3 6 0 1.413804 1.327178 -0.224146 4 6 0 1.472209 -1.339151 -0.031039 5 6 0 -0.787074 -0.672533 1.223096 6 6 0 -0.772934 0.684712 1.217520 7 6 0 1.434923 0.681137 -1.513064 8 6 0 2.318631 0.882660 0.787835 9 6 0 -1.701802 -1.126432 0.138921 10 8 0 -2.233360 0.009684 -0.508150 11 6 0 -1.684960 1.141212 0.131580 12 8 0 -2.048117 2.220120 -0.302720 13 8 0 -2.068619 -2.208811 -0.283191 14 1 0 3.381340 -0.995979 0.819343 15 1 0 1.998028 -0.956922 1.994836 16 1 0 0.681961 -1.341141 -2.006904 17 1 0 2.484004 -1.160142 -1.879152 18 1 0 0.656911 2.091139 -0.005953 19 1 0 0.763122 -2.124953 0.257188 20 1 0 -0.315747 -1.377627 1.907315 21 1 0 -0.268774 1.372070 1.897120 22 1 0 2.365681 0.960289 -2.080601 23 1 0 0.551869 0.967338 -2.139709 24 1 0 2.111760 1.349324 1.783894 25 1 0 3.382938 1.116992 0.509154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501021 0.7045000 0.5828574 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.2531819252 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 0.025530 0.002681 0.001698 Ang= 2.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.639101211550E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 0.000558875 0.000927093 0.004512421 2 6 0.002502932 -0.003065319 -0.001393099 3 6 -0.001831177 0.002589096 -0.007967839 4 6 -0.003460457 -0.004155862 -0.001044468 5 6 -0.001331665 -0.001029318 0.001618842 6 6 -0.000868981 -0.000020319 0.001035517 7 6 0.000522795 0.004302448 -0.001687007 8 6 0.001625878 -0.000382553 0.009052762 9 6 -0.000484370 -0.001441327 -0.005003593 10 8 -0.000144631 -0.001350662 0.004683393 11 6 -0.000580648 0.001616585 -0.005196821 12 8 0.000628223 0.003038605 0.001199415 13 8 0.000007942 -0.001552062 0.000610284 14 1 0.000480385 0.000695663 0.000011105 15 1 0.000570197 -0.000888300 0.000100705 16 1 0.000123833 -0.000329471 -0.000069264 17 1 0.000377983 -0.000134947 -0.000015082 18 1 0.001264907 -0.000136705 -0.000830555 19 1 0.000526768 -0.000075180 -0.000267207 20 1 -0.000815375 0.000990204 0.000972708 21 1 -0.000255591 0.000392858 -0.000766381 22 1 0.000085515 0.000009997 -0.000010471 23 1 0.000057884 0.000323228 -0.000102869 24 1 0.000074131 0.000104795 0.000295178 25 1 0.000364648 -0.000428547 0.000262327 ------------------------------------------------------------------- Cartesian Forces: Max 0.009052762 RMS 0.002192130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009756745 RMS 0.001208342 Search for a saddle point. Step number 44 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02872 0.00055 0.00111 0.00420 0.00607 Eigenvalues --- 0.00848 0.00995 0.01318 0.01529 0.01774 Eigenvalues --- 0.02287 0.02671 0.02952 0.03051 0.03296 Eigenvalues --- 0.03622 0.03733 0.03793 0.03926 0.04053 Eigenvalues --- 0.04110 0.04216 0.04297 0.04530 0.04910 Eigenvalues --- 0.05305 0.05517 0.06162 0.06704 0.07088 Eigenvalues --- 0.07272 0.07789 0.08087 0.08459 0.09226 Eigenvalues --- 0.09505 0.11243 0.11769 0.13111 0.14910 Eigenvalues --- 0.15654 0.16600 0.20486 0.24954 0.28334 Eigenvalues --- 0.31315 0.34960 0.35830 0.36478 0.36757 Eigenvalues --- 0.37348 0.37657 0.37989 0.38049 0.38194 Eigenvalues --- 0.38550 0.39537 0.39869 0.40675 0.42506 Eigenvalues --- 0.43629 0.44724 0.45723 0.49569 0.50123 Eigenvalues --- 0.70656 0.96044 1.29136 1.31943 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D3 1 0.62141 0.47583 0.18017 0.17671 0.15334 D27 D21 D24 A20 D78 1 -0.15272 -0.14329 -0.13505 -0.11698 0.11477 RFO step: Lambda0=8.379157702D-05 Lambda=-1.00621955D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03292397 RMS(Int)= 0.00043604 Iteration 2 RMS(Cart)= 0.00056291 RMS(Int)= 0.00011529 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71024 0.00528 0.00000 0.01343 0.01334 2.72358 R2 3.00823 0.00126 0.00000 -0.00620 -0.00628 3.00195 R3 2.12482 0.00019 0.00000 0.00063 0.00063 2.12545 R4 2.11730 -0.00031 0.00000 -0.00120 -0.00120 2.11610 R5 2.71637 0.00396 0.00000 0.00433 0.00439 2.72077 R6 2.97844 0.00449 0.00000 0.00910 0.00912 2.98756 R7 2.11655 0.00017 0.00000 0.00031 0.00031 2.11686 R8 2.12659 0.00039 0.00000 -0.00018 -0.00018 2.12641 R9 5.09630 0.00191 0.00000 -0.02002 -0.01995 5.07636 R10 2.72483 0.00066 0.00000 -0.00201 -0.00207 2.72276 R11 2.69934 0.00976 0.00000 0.02616 0.02619 2.72553 R12 2.07365 -0.00060 0.00000 -0.00287 -0.00287 2.07078 R13 5.04298 0.00247 0.00000 -0.00140 -0.00145 5.04153 R14 2.07299 -0.00031 0.00000 -0.00092 -0.00092 2.07207 R15 2.56498 0.00286 0.00000 0.00266 0.00271 2.56769 R16 2.81448 0.00260 0.00000 0.01091 0.01090 2.82538 R17 2.05925 0.00031 0.00000 0.00016 0.00016 2.05940 R18 2.81528 0.00178 0.00000 0.00737 0.00738 2.82266 R19 2.06014 -0.00029 0.00000 -0.00071 -0.00071 2.05943 R20 2.12654 0.00009 0.00000 0.00035 0.00035 2.12689 R21 2.11648 0.00014 0.00000 -0.00054 -0.00054 2.11593 R22 2.11506 0.00018 0.00000 -0.00072 -0.00072 2.11434 R23 2.12569 0.00036 0.00000 -0.00013 -0.00013 2.12555 R24 2.66713 -0.00017 0.00000 -0.00308 -0.00307 2.66406 R25 2.30227 0.00120 0.00000 0.00015 0.00015 2.30242 R26 2.66602 0.00131 0.00000 -0.00119 -0.00117 2.66485 R27 2.30248 0.00192 0.00000 0.00042 0.00042 2.30290 A1 1.95995 0.00041 0.00000 0.00345 0.00307 1.96302 A2 1.94020 0.00033 0.00000 -0.00204 -0.00197 1.93823 A3 1.95832 -0.00050 0.00000 -0.00968 -0.00957 1.94874 A4 1.81376 -0.00053 0.00000 -0.00467 -0.00446 1.80930 A5 1.90030 0.00031 0.00000 0.01129 0.01136 1.91166 A6 1.88438 -0.00002 0.00000 0.00233 0.00225 1.88663 A7 1.96229 -0.00007 0.00000 0.00061 0.00037 1.96266 A8 1.95531 0.00004 0.00000 -0.00239 -0.00231 1.95300 A9 1.93046 -0.00001 0.00000 0.00256 0.00261 1.93307 A10 1.90611 -0.00005 0.00000 -0.00007 -0.00004 1.90608 A11 1.81984 0.00020 0.00000 -0.00021 -0.00008 1.81976 A12 1.88354 -0.00011 0.00000 -0.00038 -0.00042 1.88312 A13 1.96383 -0.00029 0.00000 -0.02202 -0.02231 1.94152 A14 1.63160 0.00051 0.00000 0.01692 0.01707 1.64868 A15 1.04751 0.00041 0.00000 0.01224 0.01226 1.05977 A16 2.07668 -0.00020 0.00000 0.00733 0.00740 2.08408 A17 2.09413 -0.00058 0.00000 -0.01381 -0.01378 2.08035 A18 2.10913 0.00082 0.00000 0.00738 0.00722 2.11635 A19 2.08936 -0.00032 0.00000 0.00550 0.00568 2.09504 A20 1.62992 0.00102 0.00000 0.02105 0.02109 1.65102 A21 2.11090 0.00045 0.00000 -0.00586 -0.00623 2.10467 A22 1.96822 -0.00087 0.00000 -0.03186 -0.03204 1.93617 A23 2.08094 -0.00010 0.00000 0.00094 0.00108 2.08202 A24 1.05666 0.00034 0.00000 0.01335 0.01379 1.07045 A25 1.81216 0.00004 0.00000 0.00371 0.00338 1.81555 A26 1.67271 -0.00005 0.00000 -0.02049 -0.02041 1.65229 A27 1.33591 0.00024 0.00000 0.00971 0.01003 1.34594 A28 1.88404 -0.00010 0.00000 -0.00290 -0.00288 1.88116 A29 2.27193 -0.00039 0.00000 -0.00986 -0.00996 2.26196 A30 2.12413 0.00047 0.00000 0.01327 0.01333 2.13746 A31 1.82230 0.00047 0.00000 0.00149 0.00122 1.82352 A32 1.60453 -0.00049 0.00000 0.00678 0.00695 1.61148 A33 1.37766 -0.00002 0.00000 -0.01266 -0.01258 1.36508 A34 1.87865 0.00085 0.00000 0.00548 0.00542 1.88408 A35 2.25585 -0.00005 0.00000 0.00505 0.00505 2.26090 A36 2.14636 -0.00081 0.00000 -0.01019 -0.01015 2.13621 A37 1.96115 0.00016 0.00000 0.00096 0.00058 1.96173 A38 1.82152 -0.00019 0.00000 -0.00456 -0.00439 1.81713 A39 1.90820 0.00026 0.00000 0.00068 0.00075 1.90896 A40 1.93028 0.00004 0.00000 -0.00064 -0.00055 1.92973 A41 1.95422 -0.00026 0.00000 0.00200 0.00211 1.95633 A42 1.88237 -0.00001 0.00000 0.00115 0.00109 1.88346 A43 1.95512 -0.00058 0.00000 -0.00057 -0.00083 1.95428 A44 1.90043 -0.00003 0.00000 0.00831 0.00837 1.90881 A45 1.81408 0.00008 0.00000 -0.00113 -0.00103 1.81305 A46 1.96455 0.00040 0.00000 -0.00630 -0.00624 1.95830 A47 1.93799 0.00023 0.00000 -0.00417 -0.00410 1.93389 A48 1.88441 -0.00011 0.00000 0.00468 0.00461 1.88903 A49 1.89624 -0.00174 0.00000 -0.00517 -0.00519 1.89105 A50 2.35731 -0.00045 0.00000 -0.00814 -0.00813 2.34917 A51 2.02964 0.00219 0.00000 0.01331 0.01331 2.04295 A52 1.86641 0.00334 0.00000 0.01173 0.01176 1.87817 A53 1.89942 -0.00236 0.00000 -0.00914 -0.00913 1.89029 A54 2.36545 -0.00194 0.00000 -0.01702 -0.01704 2.34841 A55 2.01831 0.00430 0.00000 0.02619 0.02617 2.04448 D1 0.73681 0.00019 0.00000 0.01206 0.01214 0.74895 D2 -1.33486 0.00066 0.00000 0.03423 0.03440 -1.30046 D3 -2.33650 -0.00030 0.00000 0.00209 0.00224 -2.33426 D4 -1.28692 0.00039 0.00000 0.01704 0.01706 -1.26985 D5 2.92461 0.00086 0.00000 0.03921 0.03932 2.96393 D6 1.92296 -0.00010 0.00000 0.00707 0.00716 1.93013 D7 2.88411 0.00053 0.00000 0.02224 0.02216 2.90628 D8 0.81245 0.00100 0.00000 0.04440 0.04442 0.85687 D9 -0.18919 0.00004 0.00000 0.01226 0.01227 -0.17693 D10 0.08483 -0.00022 0.00000 -0.03683 -0.03680 0.04803 D11 2.26916 -0.00014 0.00000 -0.03924 -0.03927 2.22988 D12 -2.00884 -0.00025 0.00000 -0.03086 -0.03085 -2.03969 D13 2.18349 0.00006 0.00000 -0.04036 -0.04033 2.14316 D14 -1.91538 0.00014 0.00000 -0.04276 -0.04279 -1.95817 D15 0.08982 0.00003 0.00000 -0.03438 -0.03437 0.05544 D16 -2.09476 -0.00010 0.00000 -0.03512 -0.03505 -2.12981 D17 0.08956 -0.00002 0.00000 -0.03752 -0.03752 0.05205 D18 2.09476 -0.00012 0.00000 -0.02914 -0.02910 2.06566 D19 -0.80587 -0.00063 0.00000 0.02425 0.02425 -0.78162 D20 1.08362 -0.00013 0.00000 0.03180 0.03161 1.11523 D21 2.26861 -0.00013 0.00000 0.03379 0.03373 2.30234 D22 -2.96034 -0.00055 0.00000 0.02570 0.02578 -2.93456 D23 -1.07085 -0.00005 0.00000 0.03324 0.03314 -1.03771 D24 0.11415 -0.00005 0.00000 0.03523 0.03526 0.14940 D25 1.22064 -0.00043 0.00000 0.02603 0.02606 1.24671 D26 3.11013 0.00007 0.00000 0.03357 0.03342 -3.13963 D27 -1.98806 0.00007 0.00000 0.03556 0.03554 -1.95252 D28 0.04499 -0.00002 0.00000 -0.03302 -0.03303 0.01196 D29 2.13716 0.00000 0.00000 -0.03611 -0.03611 2.10105 D30 -2.13603 0.00000 0.00000 -0.03680 -0.03675 -2.17278 D31 2.22668 -0.00006 0.00000 -0.03573 -0.03579 2.19089 D32 -1.96434 -0.00004 0.00000 -0.03882 -0.03886 -2.00320 D33 0.04566 -0.00003 0.00000 -0.03951 -0.03950 0.00615 D34 -2.04695 -0.00010 0.00000 -0.03630 -0.03632 -2.08328 D35 0.04521 -0.00008 0.00000 -0.03939 -0.03940 0.00581 D36 2.05521 -0.00008 0.00000 -0.04009 -0.04004 2.01517 D37 0.92354 0.00052 0.00000 0.04502 0.04488 0.96842 D38 -0.97479 -0.00029 0.00000 0.03723 0.03710 -0.93769 D39 -3.12597 0.00044 0.00000 0.04798 0.04791 -3.07805 D40 -1.23057 0.00057 0.00000 0.03524 0.03530 -1.19527 D41 -3.12890 -0.00023 0.00000 0.02745 0.02752 -3.10138 D42 1.00311 0.00049 0.00000 0.03819 0.03833 1.04144 D43 2.88998 0.00005 0.00000 0.04133 0.04124 2.93123 D44 0.99165 -0.00075 0.00000 0.03354 0.03346 1.02511 D45 -1.15952 -0.00003 0.00000 0.04429 0.04427 -1.11525 D46 -1.10063 -0.00021 0.00000 -0.00220 -0.00205 -1.10268 D47 -3.12841 -0.00011 0.00000 0.00330 0.00342 -3.12500 D48 1.05490 0.00006 0.00000 0.00094 0.00100 1.05589 D49 0.77997 0.00012 0.00000 0.00851 0.00851 0.78848 D50 -1.24781 0.00022 0.00000 0.01401 0.01397 -1.23383 D51 2.93550 0.00039 0.00000 0.01165 0.01155 2.94706 D52 -2.27584 -0.00044 0.00000 -0.00373 -0.00363 -2.27947 D53 1.97956 -0.00034 0.00000 0.00177 0.00184 1.98140 D54 -0.12031 -0.00017 0.00000 -0.00059 -0.00058 -0.12090 D55 1.21653 -0.00049 0.00000 0.01531 0.01513 1.23167 D56 -0.93199 -0.00031 0.00000 0.00953 0.00943 -0.92256 D57 -3.04697 -0.00061 0.00000 0.01090 0.01075 -3.03622 D58 -0.84624 -0.00041 0.00000 0.02787 0.02784 -0.81840 D59 -2.99476 -0.00022 0.00000 0.02208 0.02213 -2.97263 D60 1.17345 -0.00053 0.00000 0.02346 0.02346 1.19690 D61 2.20882 0.00009 0.00000 0.03914 0.03917 2.24799 D62 0.06030 0.00027 0.00000 0.03336 0.03347 0.09376 D63 -2.05468 -0.00003 0.00000 0.03474 0.03479 -2.01989 D64 1.07373 0.00022 0.00000 0.02312 0.02294 1.09667 D65 2.99589 0.00011 0.00000 0.01468 0.01450 3.01039 D66 -1.17116 0.00060 0.00000 0.03254 0.03229 -1.13887 D67 -1.09546 0.00034 0.00000 0.01669 0.01675 -1.07871 D68 0.82670 0.00023 0.00000 0.00825 0.00831 0.83501 D69 2.94284 0.00072 0.00000 0.02611 0.02610 2.96894 D70 -3.04648 -0.00001 0.00000 -0.00146 -0.00132 -3.04779 D71 -1.12432 -0.00012 0.00000 -0.00991 -0.00976 -1.13408 D72 0.99182 0.00037 0.00000 0.00796 0.00803 0.99985 D73 0.07706 0.00015 0.00000 -0.02857 -0.02869 0.04838 D74 1.76638 0.00004 0.00000 -0.01903 -0.01904 1.74734 D75 -1.44774 -0.00018 0.00000 -0.01430 -0.01426 -1.46200 D76 -1.68476 0.00023 0.00000 -0.00658 -0.00669 -1.69145 D77 0.00456 0.00011 0.00000 0.00296 0.00296 0.00752 D78 3.07362 -0.00011 0.00000 0.00769 0.00774 3.08136 D79 1.54181 0.00045 0.00000 -0.01428 -0.01440 1.52741 D80 -3.05206 0.00033 0.00000 -0.00474 -0.00475 -3.05681 D81 0.01701 0.00011 0.00000 -0.00001 0.00002 0.01703 D82 -1.86346 -0.00009 0.00000 0.00029 0.00046 -1.86300 D83 1.27940 -0.00001 0.00000 -0.00748 -0.00735 1.27204 D84 -0.00293 -0.00008 0.00000 -0.00389 -0.00389 -0.00682 D85 3.13992 -0.00001 0.00000 -0.01165 -0.01170 3.12822 D86 3.06235 -0.00033 0.00000 0.00176 0.00187 3.06422 D87 -0.07798 -0.00025 0.00000 -0.00600 -0.00595 -0.08392 D88 1.84152 0.00034 0.00000 0.00348 0.00332 1.84483 D89 -1.30503 0.00036 0.00000 0.01196 0.01178 -1.29325 D90 -0.00477 -0.00010 0.00000 -0.00109 -0.00108 -0.00584 D91 3.13188 -0.00007 0.00000 0.00740 0.00739 3.13926 D92 -3.07942 0.00007 0.00000 -0.00617 -0.00615 -3.08557 D93 0.05722 0.00010 0.00000 0.00231 0.00232 0.05954 D94 -0.00010 0.00002 0.00000 0.00312 0.00315 0.00305 D95 3.14050 -0.00004 0.00000 0.00922 0.00938 -3.13331 D96 0.00284 0.00004 0.00000 -0.00136 -0.00139 0.00145 D97 -3.13490 0.00004 0.00000 -0.00783 -0.00805 3.14023 Item Value Threshold Converged? Maximum Force 0.009757 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.156998 0.001800 NO RMS Displacement 0.032974 0.001200 NO Predicted change in Energy=-4.961807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349284 -0.501303 2.400322 2 6 0 2.998425 -0.968842 0.036522 3 6 0 2.488128 1.386383 0.746352 4 6 0 2.161042 -1.238497 1.176262 5 6 0 -0.319940 -0.346239 0.768717 6 6 0 -0.166103 0.994749 0.612761 7 6 0 3.184290 0.579491 -0.223316 8 6 0 2.580972 1.049507 2.145672 9 6 0 -0.445422 -0.952778 -0.592077 10 8 0 -0.368653 0.080973 -1.547530 11 6 0 -0.198228 1.294732 -0.850141 12 8 0 -0.109225 2.311058 -1.516657 13 8 0 -0.585497 -2.087410 -1.013334 14 1 0 3.287671 -0.827052 2.927912 15 1 0 1.488794 -0.640791 3.103196 16 1 0 2.606705 -1.454310 -0.893914 17 1 0 4.043391 -1.348142 0.210761 18 1 0 1.842948 2.201298 0.399278 19 1 0 1.348049 -1.968439 1.083919 20 1 0 -0.419511 -0.932486 1.681975 21 1 0 -0.094273 1.777307 1.367823 22 1 0 4.295692 0.739308 -0.145855 23 1 0 2.873996 0.820052 -1.271928 24 1 0 1.864679 1.639252 2.770956 25 1 0 3.620746 1.234148 2.532895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.495502 0.000000 3 C 2.513613 2.512239 0.000000 4 C 1.441254 1.439768 2.679889 0.000000 5 C 3.132241 3.454749 3.299656 2.667862 0.000000 6 C 3.429389 3.768550 2.686292 3.274220 1.358763 7 C 2.957841 1.580948 1.440824 2.512157 3.757756 8 C 1.588564 2.948985 1.442291 2.520131 3.501343 9 C 4.119304 3.500782 3.983564 3.162643 1.495124 10 O 4.828226 3.866335 3.889369 3.944541 2.355819 11 C 4.503451 4.016034 3.126292 4.011198 2.308311 12 O 5.412612 4.777823 3.566858 5.000527 3.511205 13 O 4.773020 3.898447 4.960938 3.613649 2.505574 14 H 1.124738 2.909279 3.209014 2.122937 4.231804 15 H 1.119791 3.433816 3.265397 2.126557 2.967840 16 H 3.438965 1.120194 3.282388 2.128572 3.543645 17 H 2.895050 1.125248 3.191133 2.118361 4.511517 18 H 3.400677 3.393597 1.095812 3.540773 3.362219 19 H 2.210854 2.195445 3.559292 1.096494 2.347993 20 H 2.892778 3.793564 3.834959 2.647384 1.089789 21 H 3.497010 4.344936 2.684742 3.770704 2.217949 22 H 3.436660 2.152658 2.117079 3.196316 4.828966 23 H 3.937857 2.219834 2.131450 3.277126 3.965563 24 H 2.225800 3.945207 2.133460 3.303380 3.567029 25 H 2.155454 3.387083 2.120786 3.175715 4.597712 6 7 8 9 10 6 C 0.000000 7 C 3.478016 0.000000 8 C 3.146305 2.489380 0.000000 9 C 2.307057 3.957099 4.545709 0.000000 10 O 2.354330 3.824325 4.824737 1.409760 0.000000 11 C 1.493689 3.513674 4.093774 2.275742 1.410179 12 O 2.504063 3.939327 4.716071 3.408886 2.245336 13 O 3.509954 4.684846 5.463157 1.218388 2.243719 14 H 4.539541 3.452432 2.152393 5.132457 5.850026 15 H 3.408216 3.928037 2.228634 4.182532 5.059675 16 H 3.994549 2.218028 3.938127 3.107751 3.411314 17 H 4.834313 2.154587 3.410465 4.577150 4.959848 18 H 2.353215 2.194784 2.218377 4.020897 3.630016 19 H 3.360822 3.401851 3.428616 2.656515 3.751224 20 H 2.218483 4.347825 3.625769 2.274291 3.385172 21 H 1.089805 3.836073 2.879527 3.379035 3.384098 22 H 4.533029 1.125502 2.878816 5.053753 4.914693 23 H 3.581169 1.119704 3.437805 3.824088 3.337209 24 H 3.032699 3.439495 1.118863 4.833754 5.105421 25 H 4.252581 2.866316 1.124795 5.575107 5.821940 11 12 13 14 15 11 C 0.000000 12 O 1.218640 0.000000 13 O 3.408151 4.452717 0.000000 14 H 5.561218 6.414112 5.667747 0.000000 15 H 4.713934 5.710527 4.831274 1.816969 0.000000 16 H 3.927696 4.684237 3.256567 3.932369 4.229471 17 H 5.108975 5.798098 4.844742 2.868024 3.923327 18 H 2.559162 2.737487 5.126971 4.201442 3.938790 19 H 4.096321 5.215433 2.855035 2.909503 2.420730 20 H 3.379509 4.565972 2.937021 3.912375 2.397203 21 H 2.272235 2.933486 4.565878 4.544679 3.371174 22 H 4.582557 4.873683 5.706913 3.594110 4.509953 23 H 3.137162 3.344039 4.526400 4.530202 4.816072 24 H 4.181701 4.767730 5.849121 2.851700 2.334581 25 H 5.102271 5.609928 6.426583 2.124976 2.895834 16 17 18 19 20 16 H 0.000000 17 H 1.815391 0.000000 18 H 3.952105 4.180432 0.000000 19 H 2.400077 2.900352 4.254452 0.000000 20 H 4.008178 4.717493 4.072423 2.134277 0.000000 21 H 4.780594 5.312954 2.206960 4.023866 2.747261 22 H 2.867791 2.132669 2.906980 4.187222 5.326255 23 H 2.321003 2.875224 2.400797 3.956540 4.758583 24 H 4.853040 4.497322 2.437463 4.016021 3.607941 25 H 4.472036 3.498451 2.940794 4.185838 4.662836 21 22 23 24 25 21 H 0.000000 22 H 4.758198 0.000000 23 H 4.085981 1.815428 0.000000 24 H 2.413573 3.902243 4.246730 0.000000 25 H 3.931129 2.806442 3.899460 1.817843 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338527 -0.730532 0.898196 2 6 0 1.426719 -0.860069 -1.421148 3 6 0 1.416194 1.334583 -0.198552 4 6 0 1.457231 -1.341644 -0.064650 5 6 0 -0.775084 -0.673489 1.234514 6 6 0 -0.767939 0.685215 1.224139 7 6 0 1.393100 0.718512 -1.500817 8 6 0 2.344430 0.854703 0.795579 9 6 0 -1.691495 -1.133620 0.146458 10 8 0 -2.226169 0.002936 -0.493689 11 6 0 -1.685960 1.142099 0.138044 12 8 0 -2.035274 2.230364 -0.284737 13 8 0 -2.041192 -2.222337 -0.274108 14 1 0 3.409347 -1.013470 0.702425 15 1 0 2.083535 -1.036976 1.944619 16 1 0 0.558125 -1.276559 -1.992912 17 1 0 2.368571 -1.145227 -1.966842 18 1 0 0.680464 2.111338 0.038424 19 1 0 0.766312 -2.137577 0.237711 20 1 0 -0.290958 -1.365478 1.923291 21 1 0 -0.264497 1.381505 1.894513 22 1 0 2.320786 0.983888 -2.080240 23 1 0 0.506415 1.041225 -2.103630 24 1 0 2.145809 1.292644 1.805832 25 1 0 3.402835 1.102445 0.506502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1457678 0.7103009 0.5847962 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.3823118674 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.005942 -0.005911 0.000365 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.674347621538E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 0.000982249 -0.000507381 -0.001268594 2 6 0.000729597 -0.000890913 0.000562168 3 6 -0.001331185 -0.000593122 0.001537879 4 6 -0.001559358 -0.000188239 0.001090457 5 6 -0.000126091 0.000655653 -0.001804818 6 6 -0.000298628 -0.000590997 -0.000553623 7 6 0.001418361 0.001110339 0.000925566 8 6 0.000598075 -0.000054833 -0.003229425 9 6 0.000316664 0.001057388 0.002496366 10 8 -0.000448998 0.000297965 -0.000972667 11 6 0.000216698 -0.000790471 0.001849036 12 8 -0.000191812 -0.001063348 -0.000525266 13 8 -0.000052724 0.000490134 -0.000610195 14 1 -0.000038838 -0.000236601 -0.000017583 15 1 0.000558932 0.000102592 0.000333093 16 1 0.000085741 -0.000341542 0.000069090 17 1 0.000111676 0.000188194 0.000117447 18 1 0.000312798 0.000757291 0.000595016 19 1 0.000229489 -0.000096683 -0.000316639 20 1 -0.000841051 0.000258768 -0.000131045 21 1 -0.000755729 0.000028640 -0.000087179 22 1 0.000039467 0.000054604 -0.000074996 23 1 -0.000093664 0.000138209 -0.000018733 24 1 0.000235375 -0.000135463 0.000066430 25 1 -0.000097045 0.000349815 -0.000031786 ------------------------------------------------------------------- Cartesian Forces: Max 0.003229425 RMS 0.000818814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002685493 RMS 0.000453716 Search for a saddle point. Step number 45 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02729 -0.00262 0.00102 0.00375 0.00620 Eigenvalues --- 0.00774 0.00993 0.01329 0.01513 0.01795 Eigenvalues --- 0.02270 0.02668 0.02976 0.03056 0.03298 Eigenvalues --- 0.03625 0.03736 0.03792 0.03911 0.04053 Eigenvalues --- 0.04109 0.04215 0.04297 0.04606 0.04940 Eigenvalues --- 0.05347 0.05548 0.06171 0.06712 0.07098 Eigenvalues --- 0.07272 0.07777 0.08099 0.08457 0.09230 Eigenvalues --- 0.09497 0.11237 0.11754 0.13120 0.15049 Eigenvalues --- 0.15639 0.16552 0.20609 0.24118 0.28138 Eigenvalues --- 0.31318 0.34959 0.35761 0.36464 0.36798 Eigenvalues --- 0.37365 0.37660 0.37973 0.38049 0.38121 Eigenvalues --- 0.38465 0.39522 0.39850 0.40637 0.42519 Eigenvalues --- 0.43626 0.44732 0.45731 0.49710 0.50203 Eigenvalues --- 0.70750 0.95902 1.29140 1.31962 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D3 1 0.62578 0.47726 0.18730 0.18334 0.15760 D27 D21 D24 D78 D92 1 -0.14581 -0.13761 -0.12662 0.12610 -0.11070 RFO step: Lambda0=2.744437286D-05 Lambda=-2.83622995D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07945848 RMS(Int)= 0.00280876 Iteration 2 RMS(Cart)= 0.00354012 RMS(Int)= 0.00072809 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00072807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72358 -0.00112 0.00000 -0.01298 -0.01312 2.71045 R2 3.00195 0.00028 0.00000 -0.01874 -0.01846 2.98349 R3 2.12545 0.00003 0.00000 0.00295 0.00295 2.12839 R4 2.11610 -0.00023 0.00000 -0.00024 -0.00024 2.11586 R5 2.72077 0.00010 0.00000 0.00585 0.00567 2.72644 R6 2.98756 0.00103 0.00000 0.02513 0.02489 3.01245 R7 2.11686 0.00006 0.00000 0.00020 0.00020 2.11706 R8 2.12641 0.00006 0.00000 -0.00177 -0.00177 2.12464 R9 5.07636 0.00110 0.00000 -0.08121 -0.08145 4.99491 R10 2.72276 -0.00020 0.00000 -0.00138 -0.00133 2.72143 R11 2.72553 -0.00269 0.00000 -0.01876 -0.01833 2.70720 R12 2.07078 0.00019 0.00000 0.00172 0.00172 2.07250 R13 5.04153 0.00131 0.00000 0.04549 0.04569 5.08722 R14 2.07207 -0.00008 0.00000 -0.00016 -0.00016 2.07191 R15 2.56769 -0.00094 0.00000 0.00222 0.00177 2.56946 R16 2.82538 -0.00161 0.00000 -0.02198 -0.02221 2.80317 R17 2.05940 -0.00017 0.00000 -0.00119 -0.00119 2.05821 R18 2.82266 -0.00090 0.00000 -0.00903 -0.00900 2.81366 R19 2.05943 -0.00009 0.00000 -0.00109 -0.00109 2.05834 R20 2.12689 0.00004 0.00000 -0.00082 -0.00082 2.12607 R21 2.11593 0.00007 0.00000 0.00007 0.00007 2.11601 R22 2.11434 -0.00018 0.00000 0.00162 0.00162 2.11597 R23 2.12555 -0.00004 0.00000 0.00360 0.00360 2.12916 R24 2.66406 -0.00036 0.00000 0.00250 0.00267 2.66674 R25 2.30242 -0.00024 0.00000 0.00212 0.00212 2.30454 R26 2.66485 -0.00071 0.00000 -0.00075 -0.00042 2.66444 R27 2.30290 -0.00061 0.00000 0.00021 0.00021 2.30311 A1 1.96302 0.00001 0.00000 0.00422 0.00199 1.96501 A2 1.93823 -0.00022 0.00000 -0.01296 -0.01193 1.92630 A3 1.94874 0.00036 0.00000 0.00853 0.00870 1.95744 A4 1.80930 0.00046 0.00000 0.01299 0.01355 1.82285 A5 1.91166 -0.00045 0.00000 -0.00539 -0.00450 1.90716 A6 1.88663 -0.00017 0.00000 -0.00782 -0.00814 1.87849 A7 1.96266 -0.00011 0.00000 -0.00470 -0.00611 1.95655 A8 1.95300 -0.00008 0.00000 -0.00384 -0.00319 1.94981 A9 1.93307 0.00006 0.00000 0.00701 0.00710 1.94017 A10 1.90608 0.00009 0.00000 0.00142 0.00148 1.90756 A11 1.81976 0.00007 0.00000 -0.00379 -0.00296 1.81680 A12 1.88312 -0.00002 0.00000 0.00432 0.00410 1.88722 A13 1.94152 0.00028 0.00000 -0.00833 -0.00928 1.93224 A14 1.64868 0.00047 0.00000 0.03225 0.03315 1.68182 A15 1.05977 0.00008 0.00000 0.06174 0.06309 1.12285 A16 2.08408 -0.00085 0.00000 -0.00911 -0.01020 2.07387 A17 2.08035 0.00049 0.00000 0.03309 0.03274 2.11308 A18 2.11635 0.00040 0.00000 -0.01707 -0.02057 2.09578 A19 2.09504 -0.00099 0.00000 -0.01019 -0.01029 2.08475 A20 1.65102 0.00046 0.00000 0.02749 0.02651 1.67753 A21 2.10467 0.00079 0.00000 -0.00884 -0.00924 2.09543 A22 1.93617 0.00024 0.00000 -0.05104 -0.05106 1.88512 A23 2.08202 0.00022 0.00000 0.01888 0.01936 2.10138 A24 1.07045 0.00012 0.00000 0.02097 0.02257 1.09301 A25 1.81555 0.00005 0.00000 0.02414 0.02245 1.83800 A26 1.65229 0.00002 0.00000 -0.07305 -0.07280 1.57949 A27 1.34594 0.00022 0.00000 0.02087 0.02200 1.36794 A28 1.88116 0.00010 0.00000 0.00471 0.00531 1.88647 A29 2.26196 -0.00017 0.00000 0.00185 0.00077 2.26274 A30 2.13746 0.00004 0.00000 -0.00503 -0.00478 2.13268 A31 1.82352 0.00017 0.00000 -0.01364 -0.01577 1.80775 A32 1.61148 0.00005 0.00000 0.01305 0.01458 1.62606 A33 1.36508 0.00013 0.00000 0.01598 0.01627 1.38136 A34 1.88408 -0.00028 0.00000 -0.00768 -0.00792 1.87616 A35 2.26090 -0.00006 0.00000 -0.00023 -0.00012 2.26078 A36 2.13621 0.00032 0.00000 0.00690 0.00693 2.14314 A37 1.96173 0.00000 0.00000 0.00478 0.00356 1.96530 A38 1.81713 0.00020 0.00000 -0.00150 -0.00131 1.81582 A39 1.90896 -0.00008 0.00000 -0.00901 -0.00843 1.90052 A40 1.92973 0.00001 0.00000 0.00244 0.00297 1.93270 A41 1.95633 -0.00010 0.00000 -0.00206 -0.00194 1.95439 A42 1.88346 -0.00001 0.00000 0.00543 0.00525 1.88871 A43 1.95428 0.00073 0.00000 0.02070 0.01921 1.97349 A44 1.90881 -0.00057 0.00000 0.00174 0.00146 1.91027 A45 1.81305 0.00022 0.00000 0.00290 0.00414 1.81719 A46 1.95830 0.00001 0.00000 -0.00448 -0.00367 1.95463 A47 1.93389 -0.00042 0.00000 -0.01006 -0.01033 1.92356 A48 1.88903 0.00000 0.00000 -0.01117 -0.01148 1.87755 A49 1.89105 0.00050 0.00000 0.00549 0.00503 1.89607 A50 2.34917 0.00060 0.00000 0.01509 0.01533 2.36450 A51 2.04295 -0.00111 0.00000 -0.02059 -0.02036 2.02259 A52 1.87817 -0.00084 0.00000 -0.01061 -0.01054 1.86763 A53 1.89029 0.00051 0.00000 0.00808 0.00798 1.89827 A54 2.34841 0.00093 0.00000 0.02255 0.02258 2.37099 A55 2.04448 -0.00144 0.00000 -0.03060 -0.03057 2.01391 D1 0.74895 0.00072 0.00000 0.06382 0.06344 0.81239 D2 -1.30046 0.00050 0.00000 0.11098 0.11129 -1.18917 D3 -2.33426 0.00027 0.00000 0.06616 0.06619 -2.26807 D4 -1.26985 0.00028 0.00000 0.05329 0.05298 -1.21688 D5 2.96393 0.00006 0.00000 0.10045 0.10083 3.06476 D6 1.93013 -0.00018 0.00000 0.05562 0.05573 1.98586 D7 2.90628 0.00041 0.00000 0.06638 0.06566 2.97194 D8 0.85687 0.00019 0.00000 0.11354 0.11351 0.97039 D9 -0.17693 -0.00005 0.00000 0.06871 0.06842 -0.10851 D10 0.04803 -0.00006 0.00000 -0.10488 -0.10574 -0.05771 D11 2.22988 0.00006 0.00000 -0.09465 -0.09548 2.13441 D12 -2.03969 -0.00007 0.00000 -0.10524 -0.10592 -2.14560 D13 2.14316 -0.00003 0.00000 -0.11021 -0.11062 2.03254 D14 -1.95817 0.00009 0.00000 -0.09998 -0.10036 -2.05853 D15 0.05544 -0.00005 0.00000 -0.11057 -0.11080 -0.05535 D16 -2.12981 -0.00019 0.00000 -0.11495 -0.11510 -2.24490 D17 0.05205 -0.00007 0.00000 -0.10473 -0.10484 -0.05279 D18 2.06566 -0.00021 0.00000 -0.11532 -0.11527 1.95039 D19 -0.78162 -0.00045 0.00000 0.04171 0.04154 -0.74008 D20 1.11523 -0.00027 0.00000 0.03362 0.03297 1.14820 D21 2.30234 0.00002 0.00000 0.03850 0.03782 2.34016 D22 -2.93456 -0.00043 0.00000 0.04630 0.04655 -2.88801 D23 -1.03771 -0.00025 0.00000 0.03821 0.03798 -0.99973 D24 0.14940 0.00004 0.00000 0.04308 0.04282 0.19223 D25 1.24671 -0.00039 0.00000 0.03857 0.03858 1.28528 D26 -3.13963 -0.00021 0.00000 0.03048 0.03001 -3.10962 D27 -1.95252 0.00008 0.00000 0.03535 0.03485 -1.91766 D28 0.01196 -0.00003 0.00000 -0.08382 -0.08415 -0.07218 D29 2.10105 0.00011 0.00000 -0.07930 -0.07951 2.02154 D30 -2.17278 0.00016 0.00000 -0.07781 -0.07787 -2.25065 D31 2.19089 -0.00014 0.00000 -0.09108 -0.09149 2.09940 D32 -2.00320 0.00000 0.00000 -0.08656 -0.08686 -2.09006 D33 0.00615 0.00005 0.00000 -0.08507 -0.08521 -0.07906 D34 -2.08328 -0.00009 0.00000 -0.08740 -0.08761 -2.17089 D35 0.00581 0.00005 0.00000 -0.08288 -0.08298 -0.07716 D36 2.01517 0.00010 0.00000 -0.08139 -0.08133 1.93383 D37 0.96842 -0.00015 0.00000 0.10023 0.09996 1.06838 D38 -0.93769 0.00010 0.00000 0.10629 0.10627 -0.83143 D39 -3.07805 -0.00020 0.00000 0.10347 0.10337 -2.97469 D40 -1.19527 0.00046 0.00000 0.09668 0.09754 -1.09773 D41 -3.10138 0.00072 0.00000 0.10274 0.10385 -2.99754 D42 1.04144 0.00041 0.00000 0.09993 0.10094 1.14239 D43 2.93123 0.00030 0.00000 0.15405 0.15297 3.08420 D44 1.02511 0.00056 0.00000 0.16011 0.15928 1.18439 D45 -1.11525 0.00025 0.00000 0.15729 0.15638 -0.95887 D46 -1.10268 0.00028 0.00000 0.00067 0.00114 -1.10154 D47 -3.12500 0.00002 0.00000 -0.00197 -0.00134 -3.12634 D48 1.05589 0.00010 0.00000 -0.00919 -0.00877 1.04712 D49 0.78848 0.00059 0.00000 0.03093 0.03115 0.81963 D50 -1.23383 0.00033 0.00000 0.02829 0.02867 -1.20517 D51 2.94706 0.00040 0.00000 0.02108 0.02124 2.96829 D52 -2.27947 -0.00003 0.00000 -0.07356 -0.07473 -2.35420 D53 1.98140 -0.00029 0.00000 -0.07621 -0.07722 1.90418 D54 -0.12090 -0.00021 0.00000 -0.08342 -0.08465 -0.20554 D55 1.23167 -0.00034 0.00000 0.07321 0.07213 1.30380 D56 -0.92256 -0.00016 0.00000 0.05866 0.05830 -0.86426 D57 -3.03622 0.00013 0.00000 0.08318 0.08249 -2.95372 D58 -0.81840 -0.00068 0.00000 0.06496 0.06495 -0.75345 D59 -2.97263 -0.00050 0.00000 0.05041 0.05112 -2.92151 D60 1.19690 -0.00021 0.00000 0.07492 0.07531 1.27222 D61 2.24799 -0.00004 0.00000 0.17385 0.17207 2.42006 D62 0.09376 0.00014 0.00000 0.15931 0.15824 0.25200 D63 -2.01989 0.00042 0.00000 0.18382 0.18243 -1.83746 D64 1.09667 -0.00066 0.00000 0.05488 0.05388 1.15056 D65 3.01039 -0.00053 0.00000 0.04255 0.04121 3.05160 D66 -1.13887 -0.00051 0.00000 0.05237 0.05110 -1.08777 D67 -1.07871 0.00013 0.00000 0.07057 0.07042 -1.00829 D68 0.83501 0.00026 0.00000 0.05823 0.05775 0.89275 D69 2.96894 0.00028 0.00000 0.06806 0.06763 3.03657 D70 -3.04779 -0.00004 0.00000 0.02283 0.02325 -3.02454 D71 -1.13408 0.00009 0.00000 0.01050 0.01058 -1.12350 D72 0.99985 0.00011 0.00000 0.02032 0.02047 1.02031 D73 0.04838 0.00002 0.00000 -0.07711 -0.07849 -0.03011 D74 1.74734 0.00006 0.00000 -0.07007 -0.07054 1.67681 D75 -1.46200 -0.00027 0.00000 -0.08698 -0.08700 -1.54901 D76 -1.69145 -0.00005 0.00000 -0.00750 -0.00851 -1.69996 D77 0.00752 -0.00002 0.00000 -0.00046 -0.00056 0.00696 D78 3.08136 -0.00034 0.00000 -0.01737 -0.01703 3.06433 D79 1.52741 0.00032 0.00000 -0.02995 -0.03118 1.49623 D80 -3.05681 0.00035 0.00000 -0.02291 -0.02323 -3.08004 D81 0.01703 0.00003 0.00000 -0.03981 -0.03970 -0.02267 D82 -1.86300 -0.00010 0.00000 -0.00923 -0.00804 -1.87104 D83 1.27204 0.00008 0.00000 -0.01017 -0.00918 1.26286 D84 -0.00682 -0.00002 0.00000 -0.00883 -0.00899 -0.01582 D85 3.12822 0.00016 0.00000 -0.00977 -0.01013 3.11808 D86 3.06422 -0.00037 0.00000 0.01199 0.01188 3.07610 D87 -0.08392 -0.00019 0.00000 0.01105 0.01074 -0.07318 D88 1.84483 0.00021 0.00000 -0.00137 -0.00283 1.84200 D89 -1.29325 0.00001 0.00000 -0.00975 -0.01105 -1.30429 D90 -0.00584 0.00005 0.00000 0.00958 0.00994 0.00410 D91 3.13926 -0.00015 0.00000 0.00120 0.00173 3.14099 D92 -3.08557 0.00036 0.00000 0.02530 0.02533 -3.06024 D93 0.05954 0.00016 0.00000 0.01692 0.01711 0.07665 D94 0.00305 0.00005 0.00000 0.01468 0.01495 0.01800 D95 -3.13331 -0.00010 0.00000 0.01530 0.01571 -3.11760 D96 0.00145 -0.00006 0.00000 -0.01492 -0.01528 -0.01383 D97 3.14023 0.00011 0.00000 -0.00810 -0.00885 3.13139 Item Value Threshold Converged? Maximum Force 0.002685 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.285148 0.001800 NO RMS Displacement 0.079487 0.001200 NO Predicted change in Energy=-1.439653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406372 -0.548254 2.388962 2 6 0 2.935221 -0.955517 -0.004361 3 6 0 2.450014 1.391978 0.791693 4 6 0 2.150762 -1.256886 1.168409 5 6 0 -0.328811 -0.281522 0.784400 6 6 0 -0.160242 1.048418 0.557186 7 6 0 3.156674 0.612037 -0.191296 8 6 0 2.537268 1.009737 2.169587 9 6 0 -0.408903 -0.966572 -0.528872 10 8 0 -0.303443 0.001873 -1.549857 11 6 0 -0.137710 1.251226 -0.917690 12 8 0 -0.018679 2.204587 -1.667551 13 8 0 -0.532324 -2.121325 -0.901056 14 1 0 3.400476 -0.855730 2.819964 15 1 0 1.624096 -0.747777 3.164777 16 1 0 2.471438 -1.377187 -0.932890 17 1 0 3.976319 -1.370255 0.086086 18 1 0 1.877774 2.282033 0.503347 19 1 0 1.327619 -1.979152 1.114766 20 1 0 -0.446711 -0.816189 1.725939 21 1 0 -0.124959 1.874018 1.266800 22 1 0 4.268390 0.745596 -0.081644 23 1 0 2.871334 0.896460 -1.236049 24 1 0 1.779480 1.540098 2.800658 25 1 0 3.556509 1.260277 2.579262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.484661 0.000000 3 C 2.513499 2.525839 0.000000 4 C 1.434311 1.442771 2.692202 0.000000 5 C 3.182293 3.424955 3.243844 2.692040 0.000000 6 C 3.534441 3.730011 2.643192 3.320958 1.359699 7 C 2.926937 1.594118 1.440119 2.520621 3.728141 8 C 1.578796 2.957471 1.432589 2.507853 3.435185 9 C 4.076092 3.385026 3.934470 3.084952 1.483372 10 O 4.812488 3.714041 3.872567 3.872540 2.351534 11 C 4.543614 3.891888 3.104532 3.984914 2.298466 12 O 5.469398 4.634435 3.578081 4.973021 3.505565 13 O 4.683450 3.766568 4.909485 3.496983 2.503409 14 H 1.126298 2.864128 3.173240 2.109584 4.287285 15 H 1.119666 3.435933 3.300336 2.126512 3.114070 16 H 3.424334 1.120298 3.262349 2.129028 3.462797 17 H 2.905798 1.124310 3.233794 2.125308 4.495234 18 H 3.441727 3.443500 1.096722 3.611202 3.394087 19 H 2.198807 2.210126 3.567725 1.096407 2.394754 20 H 2.941338 3.801422 3.760297 2.692939 1.089158 21 H 3.678897 4.357386 2.662438 3.871840 2.218246 22 H 3.353365 2.162660 2.118258 3.171264 4.789495 23 H 3.929898 2.225074 2.129504 3.307196 3.963684 24 H 2.218942 3.928354 2.123087 3.259634 3.439257 25 H 2.151700 3.459891 2.106438 3.209789 4.549108 6 7 8 9 10 6 C 0.000000 7 C 3.428204 0.000000 8 C 3.142911 2.472973 0.000000 9 C 2.302507 3.913988 4.457286 0.000000 10 O 2.356988 3.767015 4.787451 1.411176 0.000000 11 C 1.488924 3.433537 4.092078 2.267895 1.409959 12 O 2.511219 3.846871 4.762789 3.391918 2.224161 13 O 3.508872 4.645830 5.353017 1.219512 2.231883 14 H 4.628678 3.358789 2.155942 5.073299 5.792222 15 H 3.634517 3.932062 2.216560 4.221848 5.148316 16 H 3.876806 2.230812 3.914984 2.937380 3.159497 17 H 4.814878 2.162924 3.475084 4.446494 4.782824 18 H 2.382901 2.215175 2.197731 4.104608 3.764637 19 H 3.419182 3.430087 3.392544 2.596608 3.699330 20 H 2.219191 4.324350 3.526323 2.260137 3.379437 21 H 1.089226 3.806278 2.940995 3.372538 3.386790 22 H 4.484706 1.125066 2.852121 5.000860 4.859057 23 H 3.525513 1.119744 3.423856 3.838091 3.313303 24 H 3.006233 3.421951 1.119722 4.707248 5.062775 25 H 4.236498 2.873338 1.126702 5.508525 5.790720 11 12 13 14 15 11 C 0.000000 12 O 1.218753 0.000000 13 O 3.395600 4.423218 0.000000 14 H 5.561302 6.418252 5.560093 0.000000 15 H 4.875090 5.896317 4.802893 1.812753 0.000000 16 H 3.703571 4.423744 3.094728 3.901146 4.231432 17 H 4.980458 5.640457 4.676154 2.840849 3.924127 18 H 2.672843 2.883632 5.212532 4.186991 4.040706 19 H 4.088203 5.201680 2.746477 2.909727 2.409716 20 H 3.370232 4.563341 2.934589 3.999912 2.522534 21 H 2.271570 2.954825 4.563805 4.721497 3.679037 22 H 4.513131 4.798200 5.651330 3.425908 4.445413 23 H 3.046566 3.201495 4.561155 4.449877 4.860698 24 H 4.193468 4.862079 5.696766 2.892749 2.321874 25 H 5.086847 5.631085 6.345581 2.135361 2.847688 16 17 18 19 20 16 H 0.000000 17 H 1.817423 0.000000 18 H 3.975563 4.232872 0.000000 19 H 2.421483 2.905950 4.339839 0.000000 20 H 3.987441 4.749663 4.061643 2.207773 0.000000 21 H 4.706404 5.360958 2.181806 4.120681 2.748008 22 H 2.908584 2.142490 2.901361 4.183752 5.285708 23 H 2.328366 2.847285 2.435668 4.022254 4.766127 24 H 4.788396 4.545895 2.416147 3.928299 3.415119 25 H 4.524246 3.648543 2.858594 4.196022 4.589732 21 22 23 24 25 21 H 0.000000 22 H 4.732140 0.000000 23 H 4.024630 1.818565 0.000000 24 H 2.468017 3.890189 4.231008 0.000000 25 H 3.956317 2.802158 3.893383 1.812499 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395311 -0.774479 0.765298 2 6 0 1.312303 -0.758600 -1.470855 3 6 0 1.390582 1.361045 -0.099418 4 6 0 1.443496 -1.330111 -0.152617 5 6 0 -0.745477 -0.663115 1.265336 6 6 0 -0.781683 0.696034 1.251689 7 6 0 1.338109 0.834991 -1.438991 8 6 0 2.330456 0.801820 0.825902 9 6 0 -1.619328 -1.158070 0.173641 10 8 0 -2.196127 -0.048609 -0.480434 11 6 0 -1.693642 1.108477 0.149364 12 8 0 -2.089426 2.166330 -0.308523 13 8 0 -1.927465 -2.253702 -0.264368 14 1 0 3.445241 -0.999549 0.425390 15 1 0 2.277155 -1.189204 1.798591 16 1 0 0.376417 -1.103555 -1.980943 17 1 0 2.187054 -1.033653 -2.121416 18 1 0 0.747657 2.195151 0.206710 19 1 0 0.782662 -2.144368 0.167370 20 1 0 -0.236308 -1.337855 1.952167 21 1 0 -0.324215 1.408702 1.936699 22 1 0 2.269656 1.104316 -2.009480 23 1 0 0.454991 1.223335 -2.007426 24 1 0 2.126906 1.126442 1.878026 25 1 0 3.376165 1.130135 0.564828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1531125 0.7251088 0.5951281 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.9734246610 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.014339 -0.007564 -0.008410 Ang= -2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.617434521132E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 0.002761953 0.000559586 0.006572020 2 6 -0.000653358 0.004938473 0.000491275 3 6 -0.000676942 0.003414484 -0.006426131 4 6 -0.002904483 -0.000426275 -0.006210066 5 6 0.002339539 -0.000625821 0.005501127 6 6 0.001856204 0.000098749 0.000991410 7 6 -0.001289384 -0.005128138 -0.001939116 8 6 0.001791229 -0.000276125 0.009873977 9 6 -0.001113735 -0.004372800 -0.007665001 10 8 0.000331101 -0.001128574 0.003289350 11 6 -0.000765805 0.002007724 -0.005985512 12 8 0.000759771 0.003558274 0.001580328 13 8 -0.000290369 -0.000961096 0.001631845 14 1 0.000198975 0.000399897 0.000266158 15 1 -0.000235659 0.000059062 0.000170777 16 1 0.000253144 -0.000153285 0.000135358 17 1 -0.000233047 0.000243262 0.000173261 18 1 -0.000752974 -0.002062702 -0.002602386 19 1 0.000175015 -0.000317564 -0.001920904 20 1 -0.000893846 0.000404916 0.000760126 21 1 -0.000592996 0.000251381 -0.000005994 22 1 -0.000275442 -0.000285586 0.000241897 23 1 0.000335338 0.000046619 -0.000028676 24 1 -0.000288990 0.000309895 0.000416665 25 1 0.000164759 -0.000554354 0.000688213 ------------------------------------------------------------------- Cartesian Forces: Max 0.009873977 RMS 0.002634363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010453733 RMS 0.001397363 Search for a saddle point. Step number 46 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02747 -0.00328 0.00116 0.00397 0.00617 Eigenvalues --- 0.00760 0.01028 0.01323 0.01528 0.01797 Eigenvalues --- 0.02269 0.02673 0.02986 0.03055 0.03333 Eigenvalues --- 0.03615 0.03730 0.03785 0.03922 0.04051 Eigenvalues --- 0.04111 0.04224 0.04298 0.04635 0.04984 Eigenvalues --- 0.05352 0.05503 0.06159 0.06722 0.07099 Eigenvalues --- 0.07271 0.07775 0.08112 0.08452 0.09228 Eigenvalues --- 0.09493 0.11240 0.11720 0.13128 0.15194 Eigenvalues --- 0.15616 0.16476 0.20777 0.24165 0.28228 Eigenvalues --- 0.31333 0.34928 0.35842 0.36516 0.36791 Eigenvalues --- 0.37379 0.37659 0.37987 0.38048 0.38141 Eigenvalues --- 0.38491 0.39513 0.39843 0.40653 0.42545 Eigenvalues --- 0.43591 0.44645 0.45751 0.49827 0.50241 Eigenvalues --- 0.70792 0.95824 1.29143 1.31974 Eigenvectors required to have negative eigenvalues: R13 R9 D9 D6 D27 1 0.59770 0.46345 0.17553 0.17430 -0.16017 D21 D3 D24 A20 D78 1 -0.15079 0.14466 -0.14319 -0.12789 0.11190 RFO step: Lambda0=1.929179929D-04 Lambda=-3.43593878D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07152247 RMS(Int)= 0.00277907 Iteration 2 RMS(Cart)= 0.00351596 RMS(Int)= 0.00091225 Iteration 3 RMS(Cart)= 0.00000733 RMS(Int)= 0.00091222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71045 0.00738 0.00000 0.01870 0.01824 2.72869 R2 2.98349 0.00009 0.00000 0.01266 0.01239 2.99588 R3 2.12839 0.00017 0.00000 -0.00227 -0.00227 2.12612 R4 2.11586 0.00027 0.00000 0.00033 0.00033 2.11619 R5 2.72644 -0.00087 0.00000 -0.00892 -0.00940 2.71705 R6 3.01245 -0.00445 0.00000 0.00369 0.00376 3.01621 R7 2.11706 -0.00016 0.00000 0.00281 0.00281 2.11987 R8 2.12464 -0.00029 0.00000 -0.00145 -0.00145 2.12319 R9 4.99491 -0.00077 0.00000 0.15496 0.15587 5.15078 R10 2.72143 0.00104 0.00000 -0.00042 0.00018 2.72161 R11 2.70720 0.01045 0.00000 0.03497 0.03520 2.74240 R12 2.07250 -0.00060 0.00000 -0.00343 -0.00343 2.06908 R13 5.08722 -0.00116 0.00000 0.06145 0.06064 5.14786 R14 2.07191 0.00017 0.00000 0.00172 0.00172 2.07363 R15 2.56946 0.00243 0.00000 -0.00955 -0.00908 2.56038 R16 2.80317 0.00557 0.00000 0.03873 0.03879 2.84195 R17 2.05821 0.00056 0.00000 0.00137 0.00137 2.05958 R18 2.81366 0.00268 0.00000 0.01344 0.01358 2.82724 R19 2.05834 0.00017 0.00000 0.00079 0.00079 2.05913 R20 2.12607 -0.00028 0.00000 -0.00184 -0.00184 2.12422 R21 2.11601 -0.00005 0.00000 -0.00106 -0.00106 2.11494 R22 2.11597 0.00058 0.00000 0.00027 0.00027 2.11624 R23 2.12916 0.00028 0.00000 -0.00280 -0.00280 2.12636 R24 2.66674 0.00074 0.00000 -0.00628 -0.00655 2.66018 R25 2.30454 0.00044 0.00000 -0.00196 -0.00196 2.30258 R26 2.66444 0.00228 0.00000 0.00127 0.00105 2.66549 R27 2.30311 0.00189 0.00000 0.00014 0.00014 2.30324 A1 1.96501 -0.00085 0.00000 -0.00234 -0.00438 1.96062 A2 1.92630 0.00065 0.00000 0.00669 0.00687 1.93317 A3 1.95744 0.00014 0.00000 -0.01058 -0.00969 1.94775 A4 1.82285 -0.00016 0.00000 -0.00440 -0.00331 1.81954 A5 1.90716 0.00035 0.00000 -0.00023 -0.00007 1.90709 A6 1.87849 -0.00012 0.00000 0.01209 0.01180 1.89029 A7 1.95655 0.00183 0.00000 0.00571 0.00216 1.95871 A8 1.94981 -0.00051 0.00000 -0.01208 -0.01090 1.93891 A9 1.94017 -0.00050 0.00000 0.01435 0.01509 1.95526 A10 1.90756 -0.00068 0.00000 0.00115 0.00217 1.90974 A11 1.81680 -0.00044 0.00000 -0.00774 -0.00656 1.81024 A12 1.88722 0.00027 0.00000 -0.00118 -0.00169 1.88554 A13 1.93224 -0.00148 0.00000 -0.02251 -0.02285 1.90940 A14 1.68182 0.00140 0.00000 0.01205 0.01215 1.69397 A15 1.12285 -0.00038 0.00000 -0.05719 -0.05743 1.06543 A16 2.07387 0.00037 0.00000 0.01052 0.01012 2.08399 A17 2.11308 -0.00110 0.00000 -0.02029 -0.02149 2.09159 A18 2.09578 0.00074 0.00000 0.01194 0.01094 2.10672 A19 2.08475 0.00035 0.00000 0.02441 0.02544 2.11018 A20 1.67753 0.00176 0.00000 0.08323 0.08396 1.76149 A21 2.09543 0.00064 0.00000 -0.00117 0.00081 2.09624 A22 1.88512 -0.00133 0.00000 -0.09002 -0.09155 1.79357 A23 2.10138 -0.00096 0.00000 -0.02651 -0.03113 2.07025 A24 1.09301 -0.00019 0.00000 -0.05856 -0.05841 1.03461 A25 1.83800 -0.00036 0.00000 0.00092 -0.00073 1.83727 A26 1.57949 0.00007 0.00000 0.00421 0.00452 1.58402 A27 1.36794 0.00056 0.00000 -0.02056 -0.01971 1.34823 A28 1.88647 -0.00036 0.00000 -0.00917 -0.00930 1.87718 A29 2.26274 0.00028 0.00000 -0.00666 -0.00656 2.25618 A30 2.13268 0.00006 0.00000 0.01703 0.01679 2.14947 A31 1.80775 0.00002 0.00000 -0.00865 -0.00934 1.79841 A32 1.62606 -0.00043 0.00000 -0.02927 -0.02863 1.59743 A33 1.38136 0.00025 0.00000 -0.00159 -0.00146 1.37989 A34 1.87616 0.00095 0.00000 0.01401 0.01357 1.88972 A35 2.26078 0.00016 0.00000 0.00792 0.00811 2.26890 A36 2.14314 -0.00112 0.00000 -0.01903 -0.01946 2.12368 A37 1.96530 0.00002 0.00000 -0.01110 -0.01340 1.95190 A38 1.81582 0.00001 0.00000 -0.00039 0.00007 1.81589 A39 1.90052 -0.00014 0.00000 -0.00680 -0.00575 1.89478 A40 1.93270 -0.00013 0.00000 0.00026 0.00086 1.93356 A41 1.95439 0.00021 0.00000 0.01167 0.01215 1.96654 A42 1.88871 0.00000 0.00000 0.00592 0.00554 1.89425 A43 1.97349 -0.00186 0.00000 -0.01413 -0.01518 1.95831 A44 1.91027 0.00067 0.00000 0.00190 0.00201 1.91228 A45 1.81719 0.00002 0.00000 0.00212 0.00269 1.81988 A46 1.95463 0.00056 0.00000 -0.00263 -0.00266 1.95197 A47 1.92356 0.00101 0.00000 0.01419 0.01476 1.93832 A48 1.87755 -0.00036 0.00000 -0.00042 -0.00059 1.87696 A49 1.89607 -0.00163 0.00000 -0.00745 -0.00731 1.88876 A50 2.36450 -0.00132 0.00000 -0.01927 -0.01936 2.34514 A51 2.02259 0.00295 0.00000 0.02666 0.02656 2.04915 A52 1.86763 0.00259 0.00000 0.01496 0.01480 1.88242 A53 1.89827 -0.00155 0.00000 -0.01219 -0.01191 1.88636 A54 2.37099 -0.00323 0.00000 -0.03178 -0.03192 2.33907 A55 2.01391 0.00478 0.00000 0.04396 0.04383 2.05774 D1 0.81239 -0.00010 0.00000 0.01020 0.01072 0.82310 D2 -1.18917 0.00020 0.00000 0.05399 0.05405 -1.13512 D3 -2.26807 -0.00051 0.00000 0.07245 0.07367 -2.19440 D4 -1.21688 0.00021 0.00000 0.01281 0.01314 -1.20374 D5 3.06476 0.00051 0.00000 0.05660 0.05647 3.12123 D6 1.98586 -0.00020 0.00000 0.07506 0.07609 2.06195 D7 2.97194 -0.00017 0.00000 -0.00006 -0.00005 2.97189 D8 0.97039 0.00013 0.00000 0.04373 0.04328 1.01367 D9 -0.10851 -0.00058 0.00000 0.06219 0.06290 -0.04561 D10 -0.05771 -0.00006 0.00000 -0.07051 -0.06992 -0.12763 D11 2.13441 -0.00019 0.00000 -0.08294 -0.08292 2.05149 D12 -2.14560 -0.00030 0.00000 -0.08151 -0.08135 -2.22695 D13 2.03254 0.00017 0.00000 -0.06644 -0.06603 1.96651 D14 -2.05853 0.00004 0.00000 -0.07887 -0.07903 -2.13756 D15 -0.05535 -0.00007 0.00000 -0.07744 -0.07746 -0.13281 D16 -2.24490 0.00010 0.00000 -0.05487 -0.05417 -2.29908 D17 -0.05279 -0.00003 0.00000 -0.06730 -0.06717 -0.11996 D18 1.95039 -0.00014 0.00000 -0.06587 -0.06560 1.88479 D19 -0.74008 -0.00091 0.00000 0.08777 0.08802 -0.65206 D20 1.14820 0.00056 0.00000 0.14272 0.14106 1.28926 D21 2.34016 -0.00044 0.00000 0.02621 0.02709 2.36725 D22 -2.88801 -0.00099 0.00000 0.09103 0.09167 -2.79634 D23 -0.99973 0.00048 0.00000 0.14599 0.14471 -0.85502 D24 0.19223 -0.00052 0.00000 0.02948 0.03074 0.22297 D25 1.28528 -0.00063 0.00000 0.09089 0.09095 1.37623 D26 -3.10962 0.00084 0.00000 0.14584 0.14399 -2.96563 D27 -1.91766 -0.00016 0.00000 0.02933 0.03002 -1.88764 D28 -0.07218 0.00014 0.00000 -0.12051 -0.12062 -0.19280 D29 2.02154 0.00000 0.00000 -0.12631 -0.12653 1.89501 D30 -2.25065 -0.00005 0.00000 -0.12270 -0.12267 -2.37332 D31 2.09940 0.00026 0.00000 -0.13121 -0.13155 1.96786 D32 -2.09006 0.00012 0.00000 -0.13701 -0.13746 -2.22752 D33 -0.07906 0.00007 0.00000 -0.13340 -0.13360 -0.21266 D34 -2.17089 0.00005 0.00000 -0.13598 -0.13584 -2.30673 D35 -0.07716 -0.00009 0.00000 -0.14178 -0.14175 -0.21892 D36 1.93383 -0.00014 0.00000 -0.13817 -0.13789 1.79594 D37 1.06838 -0.00009 0.00000 -0.04124 -0.04231 1.02608 D38 -0.83143 -0.00095 0.00000 -0.04655 -0.04762 -0.87905 D39 -2.97469 0.00012 0.00000 -0.03287 -0.03364 -3.00832 D40 -1.09773 -0.00068 0.00000 -0.05083 -0.05118 -1.14890 D41 -2.99754 -0.00154 0.00000 -0.05614 -0.05649 -3.05403 D42 1.14239 -0.00047 0.00000 -0.04246 -0.04251 1.09988 D43 3.08420 -0.00088 0.00000 -0.06701 -0.06703 3.01718 D44 1.18439 -0.00174 0.00000 -0.07232 -0.07234 1.11205 D45 -0.95887 -0.00067 0.00000 -0.05863 -0.05836 -1.01722 D46 -1.10154 -0.00060 0.00000 0.06153 0.06180 -1.03974 D47 -3.12634 -0.00054 0.00000 0.06878 0.06945 -3.05689 D48 1.04712 -0.00060 0.00000 0.05308 0.05328 1.10040 D49 0.81963 0.00036 0.00000 0.06714 0.06685 0.88648 D50 -1.20517 0.00042 0.00000 0.07439 0.07450 -1.13067 D51 2.96829 0.00036 0.00000 0.05869 0.05833 3.02662 D52 -2.35420 0.00082 0.00000 0.14480 0.14399 -2.21021 D53 1.90418 0.00088 0.00000 0.15205 0.15164 2.05582 D54 -0.20554 0.00082 0.00000 0.13635 0.13547 -0.07007 D55 1.30380 -0.00028 0.00000 0.02219 0.02180 1.32560 D56 -0.86426 -0.00016 0.00000 0.03273 0.03280 -0.83146 D57 -2.95372 -0.00075 0.00000 0.02540 0.02527 -2.92845 D58 -0.75345 0.00041 0.00000 0.03695 0.03703 -0.71641 D59 -2.92151 0.00052 0.00000 0.04748 0.04804 -2.87347 D60 1.27222 -0.00006 0.00000 0.04016 0.04051 1.31272 D61 2.42006 -0.00002 0.00000 -0.03931 -0.04018 2.37988 D62 0.25200 0.00010 0.00000 -0.02877 -0.02918 0.22282 D63 -1.83746 -0.00049 0.00000 -0.03610 -0.03671 -1.87416 D64 1.15056 0.00120 0.00000 -0.06806 -0.06809 1.08246 D65 3.05160 0.00082 0.00000 -0.07629 -0.07653 2.97507 D66 -1.08777 0.00079 0.00000 -0.05726 -0.05781 -1.14558 D67 -1.00829 0.00047 0.00000 -0.10243 -0.09887 -1.10716 D68 0.89275 0.00008 0.00000 -0.11067 -0.10731 0.78544 D69 3.03657 0.00005 0.00000 -0.09164 -0.08859 2.94798 D70 -3.02454 0.00102 0.00000 -0.10349 -0.10525 -3.12980 D71 -1.12350 0.00063 0.00000 -0.11172 -0.11370 -1.23719 D72 1.02031 0.00061 0.00000 -0.09270 -0.09497 0.92534 D73 -0.03011 -0.00005 0.00000 0.05042 0.05013 0.02002 D74 1.67681 -0.00024 0.00000 0.01958 0.01948 1.69628 D75 -1.54901 -0.00042 0.00000 0.05796 0.05817 -1.49084 D76 -1.69996 0.00011 0.00000 0.04830 0.04829 -1.65167 D77 0.00696 -0.00008 0.00000 0.01747 0.01764 0.02459 D78 3.06433 -0.00026 0.00000 0.05585 0.05633 3.12066 D79 1.49623 0.00047 0.00000 0.02244 0.02215 1.51838 D80 -3.08004 0.00028 0.00000 -0.00839 -0.00851 -3.08854 D81 -0.02267 0.00010 0.00000 0.02999 0.03019 0.00752 D82 -1.87104 0.00057 0.00000 -0.00651 -0.00512 -1.87616 D83 1.26286 0.00045 0.00000 -0.01749 -0.01638 1.24648 D84 -0.01582 0.00018 0.00000 -0.00505 -0.00534 -0.02115 D85 3.11808 0.00006 0.00000 -0.01604 -0.01660 3.10148 D86 3.07610 -0.00013 0.00000 0.01766 0.01803 3.09413 D87 -0.07318 -0.00026 0.00000 0.00668 0.00676 -0.06642 D88 1.84200 -0.00004 0.00000 -0.04161 -0.04242 1.79958 D89 -1.30429 0.00013 0.00000 -0.04298 -0.04376 -1.34805 D90 0.00410 -0.00005 0.00000 -0.02446 -0.02440 -0.02030 D91 3.14099 0.00012 0.00000 -0.02582 -0.02573 3.11526 D92 -3.06024 0.00005 0.00000 -0.06111 -0.06067 -3.12091 D93 0.07665 0.00022 0.00000 -0.06247 -0.06201 0.01465 D94 0.01800 -0.00018 0.00000 -0.01013 -0.00987 0.00813 D95 -3.11760 -0.00007 0.00000 -0.00137 -0.00060 -3.11819 D96 -0.01383 0.00013 0.00000 0.02066 0.02034 0.00652 D97 3.13139 0.00001 0.00000 0.02191 0.02163 -3.13017 Item Value Threshold Converged? Maximum Force 0.010454 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.405469 0.001800 NO RMS Displacement 0.071958 0.001200 NO Predicted change in Energy=-2.092719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.481109 -0.521541 2.438769 2 6 0 2.846158 -0.966453 -0.001257 3 6 0 2.474328 1.391168 0.795698 4 6 0 2.157307 -1.242408 1.230245 5 6 0 -0.356201 -0.316475 0.734465 6 6 0 -0.213322 1.016694 0.539569 7 6 0 3.164460 0.587357 -0.179914 8 6 0 2.569642 1.043440 2.201411 9 6 0 -0.353809 -0.975343 -0.617420 10 8 0 -0.232686 0.029035 -1.596295 11 6 0 -0.148827 1.271206 -0.933323 12 8 0 -0.050433 2.276342 -1.615637 13 8 0 -0.414444 -2.129694 -1.002746 14 1 0 3.505232 -0.803863 2.809318 15 1 0 1.742188 -0.730459 3.253872 16 1 0 2.256873 -1.330334 -0.883720 17 1 0 3.858993 -1.451581 -0.035413 18 1 0 1.851122 2.229727 0.468195 19 1 0 1.300894 -1.928190 1.211124 20 1 0 -0.482349 -0.867868 1.666075 21 1 0 -0.186062 1.831294 1.262760 22 1 0 4.277438 0.655869 -0.037914 23 1 0 2.921235 0.882221 -1.231799 24 1 0 1.786367 1.560338 2.812474 25 1 0 3.572750 1.331487 2.622033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.506977 0.000000 3 C 2.521544 2.516302 0.000000 4 C 1.443962 1.437799 2.687947 0.000000 5 C 3.316177 3.349457 3.306310 2.724128 0.000000 6 C 3.637731 3.685890 2.725674 3.346709 1.354894 7 C 2.924743 1.596108 1.440213 2.520108 3.748073 8 C 1.585352 2.994641 1.451216 2.517595 3.544271 9 C 4.193207 3.258762 3.949132 3.129041 1.503897 10 O 4.893828 3.607550 3.860694 3.913816 2.359464 11 C 4.636972 3.853025 3.144017 4.039497 2.311980 12 O 5.538508 4.638123 3.601735 5.035352 3.512716 13 O 4.776443 3.603836 4.896517 3.519578 2.511784 14 H 1.125096 2.891392 3.152077 2.121955 4.410581 15 H 1.119841 3.445332 3.328656 2.128258 3.304850 16 H 3.426859 1.121787 3.205356 2.118134 3.236447 17 H 2.980791 1.123544 3.269445 2.131051 4.432723 18 H 3.442313 3.380244 1.094909 3.567940 3.380283 19 H 2.208774 2.186926 3.545090 1.097317 2.360253 20 H 3.082058 3.724067 3.821353 2.701483 1.089883 21 H 3.746016 4.315031 2.736701 3.865240 2.218322 22 H 3.278269 2.163755 2.118202 3.115548 4.797148 23 H 3.954406 2.222041 2.137638 3.340553 4.005578 24 H 2.226329 3.927456 2.137590 3.239820 3.525783 25 H 2.158466 3.562319 2.132039 3.250460 4.659973 6 7 8 9 10 6 C 0.000000 7 C 3.480143 0.000000 8 C 3.241500 2.496502 0.000000 9 C 2.307937 3.874489 4.535180 0.000000 10 O 2.353245 3.722695 4.827486 1.407708 0.000000 11 C 1.496111 3.465998 4.155539 2.277893 1.410515 12 O 2.501632 3.905062 4.791107 3.414957 2.254768 13 O 3.509836 4.568148 5.407418 1.218474 2.246207 14 H 4.721635 3.314683 2.158103 5.163733 5.837394 15 H 3.774123 3.943397 2.222403 4.409090 5.291604 16 H 3.692717 2.235307 3.905209 2.648131 2.924645 17 H 4.796534 2.158825 3.590395 4.279397 4.622814 18 H 2.395511 2.200518 2.219817 4.038905 3.667072 19 H 3.378784 3.425761 3.379493 2.643772 3.750226 20 H 2.212005 4.338728 3.640650 2.289634 3.392613 21 H 1.089643 3.854178 3.015906 3.382370 3.380015 22 H 4.542093 1.124090 2.842771 4.944202 4.812763 23 H 3.602954 1.119180 3.454929 3.814961 3.287552 24 H 3.075777 3.435144 1.119867 4.772233 5.085145 25 H 4.332446 2.927684 1.125219 5.588684 5.828551 11 12 13 14 15 11 C 0.000000 12 O 1.218825 0.000000 13 O 3.411963 4.463328 0.000000 14 H 5.627203 6.458378 5.626146 0.000000 15 H 5.011507 5.997205 4.972697 1.819709 0.000000 16 H 3.543708 4.343671 2.790892 3.933713 4.212413 17 H 4.927721 5.628333 4.433715 2.938908 3.977472 18 H 2.623511 2.821426 5.128451 4.173680 4.066272 19 H 4.115395 5.243544 2.807883 2.945749 2.408759 20 H 3.382860 4.565331 2.952867 4.148722 2.736520 21 H 2.266686 2.915756 4.568819 4.791821 3.774289 22 H 4.557655 4.883197 5.541121 3.291481 4.380098 23 H 3.108968 3.304803 4.500095 4.417528 4.910411 24 H 4.226058 4.847130 5.745939 2.923004 2.333353 25 H 5.147263 5.654915 6.404413 2.144610 2.828745 16 17 18 19 20 16 H 0.000000 17 H 1.816896 0.000000 18 H 3.829666 4.223411 0.000000 19 H 2.379012 2.885287 4.259456 0.000000 20 H 3.770765 4.699258 4.058952 2.123963 0.000000 21 H 4.535549 5.368892 2.222657 4.043195 2.745164 22 H 2.956869 2.148593 2.936015 4.134885 5.280239 23 H 2.336222 2.785204 2.418862 4.061008 4.800507 24 H 4.715847 4.634425 2.438836 3.869087 3.515322 25 H 4.594249 3.858682 2.899975 4.216335 4.711140 21 22 23 24 25 21 H 0.000000 22 H 4.795436 0.000000 23 H 4.096201 1.820956 0.000000 24 H 2.522996 3.892070 4.254869 0.000000 25 H 4.028163 2.833436 3.934251 1.811023 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503929 -0.684552 0.759967 2 6 0 1.217043 -0.857749 -1.384530 3 6 0 1.390006 1.359945 -0.208225 4 6 0 1.493945 -1.321446 -0.052023 5 6 0 -0.766775 -0.637416 1.305225 6 6 0 -0.816618 0.715679 1.256367 7 6 0 1.306072 0.731583 -1.501410 8 6 0 2.379467 0.895851 0.746559 9 6 0 -1.622056 -1.163538 0.185673 10 8 0 -2.186860 -0.065372 -0.490102 11 6 0 -1.725258 1.111466 0.135621 12 8 0 -2.115831 2.180319 -0.300886 13 8 0 -1.888738 -2.276695 -0.231988 14 1 0 3.531596 -0.884962 0.348171 15 1 0 2.471963 -1.048782 1.818437 16 1 0 0.206355 -1.201076 -1.729556 17 1 0 1.979650 -1.222496 -2.124624 18 1 0 0.682267 2.151136 0.060005 19 1 0 0.845176 -2.093055 0.381364 20 1 0 -0.247529 -1.283517 2.012885 21 1 0 -0.348728 1.457575 1.902890 22 1 0 2.245207 0.909389 -2.093008 23 1 0 0.433666 1.094130 -2.101437 24 1 0 2.163915 1.263861 1.782033 25 1 0 3.409362 1.252846 0.467292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1504058 0.7172254 0.5871178 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.9537610652 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.020737 -0.006565 -0.004051 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.614102323868E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.000983554 -0.002193869 -0.004476808 2 6 0.002012702 0.003896569 0.000644851 3 6 0.003206703 -0.002690025 0.006162298 4 6 -0.001827969 0.003017326 0.002375618 5 6 0.000980102 -0.002188341 -0.005890121 6 6 0.000404031 0.002112278 -0.001608372 7 6 -0.001694317 -0.001742422 0.003883177 8 6 -0.000601538 0.000679693 -0.008738908 9 6 -0.000743830 0.002413381 0.008795036 10 8 -0.000132825 0.001556102 -0.003175576 11 6 -0.000498442 -0.000551778 0.004268217 12 8 0.000051967 -0.003907787 -0.000864134 13 8 -0.000270005 0.001838116 -0.000837058 14 1 -0.000346703 0.000020690 -0.000077264 15 1 0.000817845 0.000483294 0.000044824 16 1 0.000598362 -0.000528853 -0.000352172 17 1 0.000199821 0.000609156 0.000409971 18 1 -0.001412729 -0.000746012 0.000215515 19 1 0.000663236 -0.000529492 0.000696867 20 1 -0.001391838 -0.000560570 -0.001151623 21 1 -0.001043622 -0.000152498 0.000540878 22 1 0.000076016 -0.000415616 0.000165739 23 1 0.000111218 0.000210545 0.000513384 24 1 0.000070719 0.000156328 -0.000725855 25 1 -0.000212459 -0.000786217 -0.000818480 ------------------------------------------------------------------- Cartesian Forces: Max 0.008795036 RMS 0.002348501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009899528 RMS 0.001309926 Search for a saddle point. Step number 47 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02789 -0.00079 0.00143 0.00422 0.00611 Eigenvalues --- 0.00754 0.01013 0.01325 0.01532 0.01791 Eigenvalues --- 0.02272 0.02666 0.02979 0.03042 0.03362 Eigenvalues --- 0.03608 0.03721 0.03782 0.03861 0.04041 Eigenvalues --- 0.04105 0.04212 0.04267 0.04620 0.04942 Eigenvalues --- 0.05325 0.05561 0.06147 0.06724 0.07092 Eigenvalues --- 0.07258 0.07757 0.08059 0.08441 0.09216 Eigenvalues --- 0.09479 0.11236 0.11628 0.13073 0.15251 Eigenvalues --- 0.15488 0.16253 0.20912 0.24127 0.28102 Eigenvalues --- 0.31335 0.34792 0.35810 0.36483 0.36764 Eigenvalues --- 0.37395 0.37657 0.37991 0.38048 0.38118 Eigenvalues --- 0.38462 0.39496 0.39803 0.40660 0.42539 Eigenvalues --- 0.43524 0.44503 0.45716 0.49900 0.50323 Eigenvalues --- 0.70790 0.95391 1.29148 1.32001 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D9 D27 1 0.59912 0.47266 0.17858 0.17834 -0.15503 D3 D21 D24 A20 A24 1 0.14905 -0.14634 -0.13837 -0.12272 -0.11567 RFO step: Lambda0=7.168549391D-05 Lambda=-1.90596381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07466789 RMS(Int)= 0.00331172 Iteration 2 RMS(Cart)= 0.00430132 RMS(Int)= 0.00089309 Iteration 3 RMS(Cart)= 0.00000708 RMS(Int)= 0.00089308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72869 -0.00533 0.00000 -0.02168 -0.02177 2.70692 R2 2.99588 -0.00116 0.00000 0.00917 0.00839 3.00428 R3 2.12612 -0.00035 0.00000 -0.00076 -0.00076 2.12536 R4 2.11619 -0.00060 0.00000 -0.00010 -0.00010 2.11610 R5 2.71705 -0.00060 0.00000 0.00172 0.00236 2.71940 R6 3.01621 -0.00400 0.00000 -0.02771 -0.02714 2.98907 R7 2.11987 0.00013 0.00000 0.00196 0.00196 2.12183 R8 2.12319 -0.00010 0.00000 0.00139 0.00139 2.12458 R9 5.15078 0.00085 0.00000 0.08194 0.08089 5.23166 R10 2.72161 -0.00366 0.00000 -0.01008 -0.01040 2.71121 R11 2.74240 -0.00990 0.00000 -0.03990 -0.04029 2.70211 R12 2.06908 0.00017 0.00000 0.00161 0.00161 2.07069 R13 5.14786 0.00167 0.00000 -0.11134 -0.11018 5.03768 R14 2.07363 -0.00020 0.00000 0.00045 0.00045 2.07408 R15 2.56038 0.00008 0.00000 0.01186 0.01259 2.57297 R16 2.84195 -0.00678 0.00000 -0.02925 -0.02910 2.81286 R17 2.05958 -0.00054 0.00000 0.00012 0.00012 2.05970 R18 2.82724 -0.00221 0.00000 -0.01238 -0.01227 2.81497 R19 2.05913 0.00022 0.00000 0.00119 0.00119 2.06032 R20 2.12422 0.00007 0.00000 0.00270 0.00270 2.12692 R21 2.11494 -0.00045 0.00000 -0.00301 -0.00301 2.11193 R22 2.11624 -0.00037 0.00000 -0.00037 -0.00037 2.11587 R23 2.12636 -0.00070 0.00000 -0.00206 -0.00206 2.12429 R24 2.66018 0.00014 0.00000 0.00600 0.00566 2.66584 R25 2.30258 -0.00146 0.00000 0.00007 0.00007 2.30265 R26 2.66549 -0.00203 0.00000 0.00207 0.00169 2.66718 R27 2.30324 -0.00273 0.00000 -0.00214 -0.00214 2.30110 A1 1.96062 -0.00044 0.00000 -0.00466 -0.00613 1.95449 A2 1.93317 0.00020 0.00000 0.00534 0.00564 1.93881 A3 1.94775 0.00044 0.00000 0.01250 0.01287 1.96062 A4 1.81954 0.00016 0.00000 -0.01060 -0.01013 1.80941 A5 1.90709 -0.00016 0.00000 -0.00754 -0.00703 1.90006 A6 1.89029 -0.00023 0.00000 0.00358 0.00323 1.89352 A7 1.95871 -0.00043 0.00000 -0.00236 -0.00515 1.95356 A8 1.93891 0.00029 0.00000 -0.00336 -0.00288 1.93603 A9 1.95526 0.00015 0.00000 0.00153 0.00253 1.95779 A10 1.90974 0.00009 0.00000 0.01479 0.01599 1.92572 A11 1.81024 0.00000 0.00000 -0.00052 0.00009 1.81033 A12 1.88554 -0.00012 0.00000 -0.00979 -0.01021 1.87533 A13 1.90940 0.00127 0.00000 0.06442 0.06195 1.97135 A14 1.69397 0.00007 0.00000 -0.06255 -0.06040 1.63358 A15 1.06543 -0.00072 0.00000 -0.06746 -0.06529 1.00013 A16 2.08399 -0.00106 0.00000 -0.00916 -0.00944 2.07455 A17 2.09159 0.00077 0.00000 -0.00481 -0.00276 2.08883 A18 2.10672 0.00030 0.00000 0.01052 0.00531 2.11202 A19 2.11018 -0.00188 0.00000 -0.00653 -0.00769 2.10250 A20 1.76149 0.00013 0.00000 -0.00155 -0.00022 1.76127 A21 2.09624 0.00066 0.00000 -0.00634 -0.00643 2.08981 A22 1.79357 0.00124 0.00000 0.02935 0.02839 1.82196 A23 2.07025 0.00130 0.00000 0.01924 0.01892 2.08917 A24 1.03461 0.00007 0.00000 0.02531 0.02497 1.05957 A25 1.83727 -0.00079 0.00000 0.00911 0.00887 1.84614 A26 1.58402 0.00068 0.00000 0.03148 0.03105 1.61507 A27 1.34823 0.00055 0.00000 0.00207 0.00281 1.35104 A28 1.87718 0.00036 0.00000 0.00531 0.00468 1.88185 A29 2.25618 0.00027 0.00000 0.02479 0.02493 2.28111 A30 2.14947 -0.00066 0.00000 -0.03145 -0.03222 2.11726 A31 1.79841 -0.00021 0.00000 -0.01750 -0.01874 1.77967 A32 1.59743 0.00061 0.00000 0.03439 0.03536 1.63279 A33 1.37989 0.00016 0.00000 0.01517 0.01514 1.39504 A34 1.88972 -0.00113 0.00000 -0.01044 -0.01076 1.87896 A35 2.26890 0.00010 0.00000 -0.00956 -0.00884 2.26006 A36 2.12368 0.00102 0.00000 0.01873 0.01787 2.14155 A37 1.95190 0.00097 0.00000 -0.01459 -0.01815 1.93374 A38 1.81589 -0.00022 0.00000 0.00756 0.00838 1.82427 A39 1.89478 -0.00043 0.00000 0.00082 0.00219 1.89697 A40 1.93356 -0.00027 0.00000 -0.01089 -0.01041 1.92315 A41 1.96654 -0.00027 0.00000 0.01577 0.01715 1.98369 A42 1.89425 0.00021 0.00000 0.00105 0.00054 1.89479 A43 1.95831 0.00149 0.00000 -0.01136 -0.01299 1.94532 A44 1.91228 -0.00026 0.00000 0.00695 0.00722 1.91950 A45 1.81988 -0.00053 0.00000 -0.01194 -0.01110 1.80878 A46 1.95197 -0.00054 0.00000 -0.00009 0.00043 1.95240 A47 1.93832 -0.00075 0.00000 0.01067 0.01092 1.94924 A48 1.87696 0.00058 0.00000 0.00581 0.00554 1.88250 A49 1.88876 0.00169 0.00000 0.00866 0.00901 1.89777 A50 2.34514 0.00072 0.00000 0.00493 0.00471 2.34985 A51 2.04915 -0.00240 0.00000 -0.01337 -0.01359 2.03556 A52 1.88242 -0.00206 0.00000 -0.01427 -0.01446 1.86796 A53 1.88636 0.00115 0.00000 0.01153 0.01184 1.89820 A54 2.33907 0.00277 0.00000 0.02389 0.02372 2.36279 A55 2.05774 -0.00392 0.00000 -0.03545 -0.03561 2.02213 D1 0.82310 0.00061 0.00000 0.03907 0.03864 0.86174 D2 -1.13512 -0.00018 0.00000 0.00645 0.00683 -1.12829 D3 -2.19440 -0.00027 0.00000 -0.02272 -0.02255 -2.21694 D4 -1.20374 0.00055 0.00000 0.05176 0.05147 -1.15227 D5 3.12123 -0.00024 0.00000 0.01915 0.01966 3.14088 D6 2.06195 -0.00032 0.00000 -0.01002 -0.00972 2.05223 D7 2.97189 0.00040 0.00000 0.03509 0.03446 3.00635 D8 1.01367 -0.00039 0.00000 0.00248 0.00265 1.01632 D9 -0.04561 -0.00047 0.00000 -0.02669 -0.02672 -0.07233 D10 -0.12763 -0.00041 0.00000 -0.08587 -0.08579 -0.21342 D11 2.05149 -0.00025 0.00000 -0.08895 -0.08920 1.96229 D12 -2.22695 0.00003 0.00000 -0.08525 -0.08532 -2.31227 D13 1.96651 -0.00030 0.00000 -0.08849 -0.08843 1.87808 D14 -2.13756 -0.00014 0.00000 -0.09157 -0.09184 -2.22940 D15 -0.13281 0.00014 0.00000 -0.08788 -0.08796 -0.22077 D16 -2.29908 -0.00055 0.00000 -0.09316 -0.09290 -2.39198 D17 -0.11996 -0.00038 0.00000 -0.09624 -0.09631 -0.21627 D18 1.88479 -0.00011 0.00000 -0.09254 -0.09243 1.79236 D19 -0.65206 -0.00058 0.00000 0.07726 0.07734 -0.57472 D20 1.28926 -0.00041 0.00000 0.09363 0.09411 1.38337 D21 2.36725 0.00024 0.00000 0.13639 0.13674 2.50399 D22 -2.79634 -0.00061 0.00000 0.06222 0.06241 -2.73393 D23 -0.85502 -0.00044 0.00000 0.07859 0.07918 -0.77584 D24 0.22297 0.00021 0.00000 0.12135 0.12181 0.34477 D25 1.37623 -0.00077 0.00000 0.07607 0.07574 1.45197 D26 -2.96563 -0.00060 0.00000 0.09244 0.09251 -2.87312 D27 -1.88764 0.00006 0.00000 0.13520 0.13514 -1.75251 D28 -0.19280 0.00011 0.00000 -0.13403 -0.13327 -0.32607 D29 1.89501 0.00015 0.00000 -0.14999 -0.14995 1.74506 D30 -2.37332 0.00009 0.00000 -0.14473 -0.14420 -2.51752 D31 1.96786 0.00026 0.00000 -0.12924 -0.12893 1.83892 D32 -2.22752 0.00030 0.00000 -0.14520 -0.14561 -2.37313 D33 -0.21266 0.00024 0.00000 -0.13994 -0.13987 -0.35253 D34 -2.30673 0.00016 0.00000 -0.13429 -0.13363 -2.44036 D35 -0.21892 0.00020 0.00000 -0.15026 -0.15031 -0.36923 D36 1.79594 0.00014 0.00000 -0.14499 -0.14457 1.65137 D37 1.02608 -0.00053 0.00000 -0.02237 -0.02420 1.00187 D38 -0.87905 0.00050 0.00000 -0.01845 -0.01963 -0.89867 D39 -3.00832 -0.00039 0.00000 -0.02898 -0.03010 -3.03842 D40 -1.14890 0.00013 0.00000 -0.00525 -0.00462 -1.15352 D41 -3.05403 0.00117 0.00000 -0.00133 -0.00004 -3.05407 D42 1.09988 0.00027 0.00000 -0.01185 -0.01052 1.08936 D43 3.01718 -0.00031 0.00000 -0.06615 -0.06854 2.94864 D44 1.11205 0.00072 0.00000 -0.06223 -0.06396 1.04809 D45 -1.01722 -0.00017 0.00000 -0.07275 -0.07443 -1.09166 D46 -1.03974 0.00025 0.00000 0.14026 0.14009 -0.89965 D47 -3.05689 0.00010 0.00000 0.14665 0.14700 -2.90989 D48 1.10040 0.00022 0.00000 0.14208 0.14185 1.24225 D49 0.88648 0.00064 0.00000 0.10147 0.10112 0.98760 D50 -1.13067 0.00049 0.00000 0.10786 0.10803 -1.02264 D51 3.02662 0.00061 0.00000 0.10328 0.10288 3.12950 D52 -2.21021 0.00037 0.00000 0.18875 0.18856 -2.02166 D53 2.05582 0.00023 0.00000 0.19513 0.19547 2.25129 D54 -0.07007 0.00035 0.00000 0.19056 0.19031 0.12024 D55 1.32560 0.00063 0.00000 0.04946 0.04841 1.37400 D56 -0.83146 0.00027 0.00000 0.04892 0.04832 -0.78314 D57 -2.92845 0.00042 0.00000 0.03425 0.03332 -2.89514 D58 -0.71641 -0.00051 0.00000 0.01800 0.01809 -0.69833 D59 -2.87347 -0.00088 0.00000 0.01746 0.01800 -2.85547 D60 1.31272 -0.00072 0.00000 0.00279 0.00300 1.31572 D61 2.37988 -0.00023 0.00000 -0.07046 -0.07077 2.30911 D62 0.22282 -0.00059 0.00000 -0.07100 -0.07086 0.15197 D63 -1.87416 -0.00044 0.00000 -0.08568 -0.08586 -1.96002 D64 1.08246 -0.00080 0.00000 0.02877 0.02939 1.11186 D65 2.97507 -0.00030 0.00000 0.04445 0.04481 3.01988 D66 -1.14558 -0.00124 0.00000 0.00334 0.00356 -1.14203 D67 -1.10716 0.00072 0.00000 0.02491 0.02637 -1.08079 D68 0.78544 0.00121 0.00000 0.04059 0.04179 0.82724 D69 2.94798 0.00028 0.00000 -0.00052 0.00054 2.94852 D70 -3.12980 -0.00011 0.00000 0.01961 0.01975 -3.11005 D71 -1.23719 0.00038 0.00000 0.03529 0.03517 -1.20202 D72 0.92534 -0.00055 0.00000 -0.00583 -0.00608 0.91926 D73 0.02002 0.00003 0.00000 -0.01790 -0.01908 0.00094 D74 1.69628 0.00032 0.00000 0.01043 0.00980 1.70608 D75 -1.49084 -0.00003 0.00000 -0.02169 -0.02205 -1.51288 D76 -1.65167 -0.00056 0.00000 -0.05707 -0.05778 -1.70944 D77 0.02459 -0.00026 0.00000 -0.02874 -0.02890 -0.00431 D78 3.12066 -0.00062 0.00000 -0.06086 -0.06074 3.05991 D79 1.51838 0.00018 0.00000 -0.00259 -0.00247 1.51591 D80 -3.08854 0.00047 0.00000 0.02575 0.02640 -3.06214 D81 0.00752 0.00012 0.00000 -0.00638 -0.00544 0.00208 D82 -1.87616 0.00072 0.00000 0.00753 0.00773 -1.86843 D83 1.24648 0.00082 0.00000 0.02319 0.02297 1.26945 D84 -0.02115 0.00015 0.00000 0.02819 0.02832 0.00717 D85 3.10148 0.00025 0.00000 0.04385 0.04356 -3.13814 D86 3.09413 -0.00051 0.00000 -0.02112 -0.01968 3.07445 D87 -0.06642 -0.00042 0.00000 -0.00546 -0.00443 -0.07086 D88 1.79958 0.00016 0.00000 0.01244 0.01142 1.81100 D89 -1.34805 -0.00002 0.00000 0.00593 0.00485 -1.34320 D90 -0.02030 0.00029 0.00000 0.02018 0.02041 0.00011 D91 3.11526 0.00011 0.00000 0.01367 0.01384 3.12910 D92 -3.12091 0.00063 0.00000 0.04990 0.05038 -3.07054 D93 0.01465 0.00045 0.00000 0.04339 0.04380 0.05845 D94 0.00813 0.00003 0.00000 -0.01524 -0.01507 -0.00694 D95 -3.11819 -0.00008 0.00000 -0.02803 -0.02738 3.13761 D96 0.00652 -0.00016 0.00000 -0.00170 -0.00217 0.00434 D97 -3.13017 -0.00003 0.00000 0.00339 0.00276 -3.12741 Item Value Threshold Converged? Maximum Force 0.009900 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.524605 0.001800 NO RMS Displacement 0.074216 0.001200 NO Predicted change in Energy=-1.485773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.480643 -0.516995 2.395926 2 6 0 2.845309 -0.926652 -0.035567 3 6 0 2.525167 1.394523 0.789872 4 6 0 2.145634 -1.212140 1.189098 5 6 0 -0.329241 -0.318113 0.762089 6 6 0 -0.207540 1.021321 0.550095 7 6 0 3.282078 0.590877 -0.126443 8 6 0 2.540264 1.056834 2.179237 9 6 0 -0.411513 -0.984032 -0.566601 10 8 0 -0.325335 0.000704 -1.573054 11 6 0 -0.202687 1.247123 -0.922303 12 8 0 -0.131163 2.221189 -1.649523 13 8 0 -0.527814 -2.138030 -0.940140 14 1 0 3.519844 -0.777801 2.737941 15 1 0 1.766057 -0.741052 3.228450 16 1 0 2.223845 -1.207912 -0.927424 17 1 0 3.816192 -1.488598 -0.110464 18 1 0 1.853428 2.169782 0.404608 19 1 0 1.310628 -1.924440 1.184992 20 1 0 -0.437452 -0.884342 1.687110 21 1 0 -0.189317 1.838662 1.271428 22 1 0 4.369310 0.589568 0.164623 23 1 0 3.198844 0.924398 -1.189852 24 1 0 1.705565 1.551806 2.737754 25 1 0 3.507215 1.355290 2.668718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.492580 0.000000 3 C 2.497056 2.484290 0.000000 4 C 1.432442 1.439046 2.664229 0.000000 5 C 3.256443 3.329316 3.328895 2.665825 0.000000 6 C 3.605528 3.668445 2.768477 3.306675 1.361557 7 C 2.869150 1.581747 1.434711 2.504601 3.828496 8 C 1.589794 2.988750 1.429894 2.506861 3.483224 9 C 4.166444 3.300330 4.015175 3.110227 1.488500 10 O 4.888181 3.643739 3.956199 3.899507 2.356809 11 C 4.617684 3.847321 3.224044 4.002574 2.302858 12 O 5.539389 4.623109 3.700015 5.002930 3.507586 13 O 4.775762 3.696437 4.979213 3.540939 2.499822 14 H 1.124693 2.858234 3.082750 2.115661 4.350949 15 H 1.119790 3.442824 3.329202 2.127195 3.263754 16 H 3.404110 1.122824 3.132502 2.117971 3.188173 17 H 3.001615 1.124280 3.284773 2.134491 4.394997 18 H 3.402575 3.281081 1.095760 3.483993 3.328883 19 H 2.194584 2.200135 3.556226 1.097554 2.334160 20 H 3.025333 3.707550 3.843874 2.650999 1.089948 21 H 3.733939 4.308614 2.792415 3.842677 2.220514 22 H 3.125741 2.159069 2.107071 3.039808 4.822575 23 H 3.930805 2.209921 2.143400 3.366519 4.219158 24 H 2.235516 3.890127 2.119135 3.198655 3.397100 25 H 2.152607 3.599797 2.120382 3.261116 4.599338 6 7 8 9 10 6 C 0.000000 7 C 3.580562 0.000000 8 C 3.194651 2.466489 0.000000 9 C 2.304356 4.039392 4.518600 0.000000 10 O 2.358664 3.931210 4.838053 1.410701 0.000000 11 C 1.489619 3.634231 4.144821 2.268961 1.411411 12 O 2.506757 4.077732 4.811616 3.394813 2.230270 13 O 3.507831 4.756502 5.417635 1.218511 2.239589 14 H 4.681549 3.183475 2.153512 5.139854 5.828906 15 H 3.764921 3.915056 2.220954 4.382153 5.289476 16 H 3.614441 2.235413 3.857531 2.669350 2.894116 17 H 4.788158 2.147033 3.653758 4.282071 4.637826 18 H 2.363836 2.194539 2.204474 4.002468 3.655551 19 H 3.374232 3.454461 3.374689 2.630250 3.740237 20 H 2.230967 4.393193 3.588474 2.256064 3.380021 21 H 1.090275 3.944819 2.980937 3.375696 3.389346 22 H 4.613302 1.125519 2.760872 5.085978 5.040433 23 H 3.826260 1.117588 3.435408 4.131008 3.663317 24 H 2.954190 3.407698 1.119670 4.672393 5.011341 25 H 4.289465 2.906535 1.124128 5.594296 5.875030 11 12 13 14 15 11 C 0.000000 12 O 1.217690 0.000000 13 O 3.400778 4.434337 0.000000 14 H 5.599548 6.447762 5.635782 0.000000 15 H 5.005751 6.014061 4.958885 1.821460 0.000000 16 H 3.451852 4.222111 2.904635 3.911459 4.206997 17 H 4.928959 5.631414 4.469956 2.950672 3.988762 18 H 2.615263 2.856693 5.102539 4.112132 4.056436 19 H 4.097515 5.224890 2.818097 2.933781 2.404900 20 H 3.377468 4.568506 2.912446 4.095826 2.692901 21 H 2.272125 2.946466 4.562860 4.770159 3.782638 22 H 4.745202 5.119332 5.713327 3.035335 4.234915 23 H 3.427265 3.603041 4.829990 4.292794 4.934369 24 H 4.138874 4.803108 5.668314 2.952741 2.345557 25 H 5.164350 5.712686 6.442717 2.134251 2.782010 16 17 18 19 20 16 H 0.000000 17 H 1.811567 0.000000 18 H 3.649704 4.183478 0.000000 19 H 2.410328 2.854123 4.203129 0.000000 20 H 3.744728 4.657240 4.027482 2.095163 0.000000 21 H 4.465414 5.387429 2.243619 4.051943 2.765702 22 H 3.004417 2.168037 2.980660 4.088634 5.253126 23 H 2.359288 2.714544 2.429698 4.161866 4.977057 24 H 4.617163 4.670241 2.418125 3.827706 3.410453 25 H 4.598835 3.988360 2.919693 4.216998 4.641110 21 22 23 24 25 21 H 0.000000 22 H 4.854517 0.000000 23 H 4.286422 1.821182 0.000000 24 H 2.413085 3.826545 4.248484 0.000000 25 H 3.981259 2.756815 3.894782 1.813651 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.442434 -0.765689 0.770145 2 6 0 1.225566 -0.802131 -1.404910 3 6 0 1.483005 1.338750 -0.171197 4 6 0 1.433271 -1.323446 -0.079790 5 6 0 -0.776226 -0.649893 1.251027 6 6 0 -0.812527 0.711159 1.243414 7 6 0 1.511649 0.751716 -1.479999 8 6 0 2.354297 0.820249 0.837071 9 6 0 -1.662157 -1.135382 0.157839 10 8 0 -2.217465 -0.020332 -0.504260 11 6 0 -1.719422 1.132782 0.139448 12 8 0 -2.113554 2.198075 -0.299389 13 8 0 -1.983835 -2.234182 -0.259212 14 1 0 3.470758 -0.957586 0.357035 15 1 0 2.395875 -1.175173 1.811339 16 1 0 0.185822 -1.025327 -1.765256 17 1 0 1.942561 -1.241722 -2.151022 18 1 0 0.716381 2.082559 0.073192 19 1 0 0.774993 -2.113874 0.302986 20 1 0 -0.288853 -1.344055 1.935566 21 1 0 -0.352628 1.420909 1.931488 22 1 0 2.546047 0.827452 -1.917125 23 1 0 0.788394 1.214840 -2.195135 24 1 0 2.043446 1.143178 1.863107 25 1 0 3.416691 1.151635 0.678432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1604231 0.7041566 0.5810883 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.5705089948 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.011566 0.009907 0.011548 Ang= -2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.612025603141E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.001708765 -0.000571989 0.004247693 2 6 0.001105679 -0.000945488 -0.002092354 3 6 -0.003254948 0.006922566 -0.006878530 4 6 -0.003097340 -0.006382782 0.000480565 5 6 -0.001965831 0.006253619 0.001467313 6 6 -0.001855584 -0.006211854 0.002700833 7 6 0.004751958 -0.001797355 -0.002204382 8 6 -0.000422902 0.000827532 0.007606092 9 6 0.000532992 -0.002171769 -0.005074491 10 8 -0.000320454 -0.001402836 0.003770712 11 6 -0.000793485 0.000348388 -0.003366959 12 8 0.000785290 0.003218250 0.000101012 13 8 -0.000058715 -0.000883321 -0.000287224 14 1 0.000189717 -0.000043160 0.000118763 15 1 0.000800285 0.000057150 -0.000056328 16 1 0.000277502 -0.000278189 -0.000161075 17 1 0.000401407 0.000396780 0.000724523 18 1 0.000038535 0.000953558 -0.000166662 19 1 0.000796358 -0.000177556 -0.001682198 20 1 -0.000588835 0.002188198 0.001248890 21 1 0.000608333 -0.000215494 -0.000651749 22 1 0.000437824 -0.000140706 -0.000871306 23 1 -0.000583935 0.000415424 -0.000085986 24 1 0.000090614 -0.000190637 0.000809831 25 1 0.000416772 -0.000168329 0.000303015 ------------------------------------------------------------------- Cartesian Forces: Max 0.007606092 RMS 0.002463528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008999236 RMS 0.001255860 Search for a saddle point. Step number 48 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02779 -0.00047 0.00161 0.00483 0.00601 Eigenvalues --- 0.00760 0.01050 0.01329 0.01532 0.01793 Eigenvalues --- 0.02275 0.02672 0.02992 0.03046 0.03366 Eigenvalues --- 0.03614 0.03719 0.03798 0.03922 0.04055 Eigenvalues --- 0.04106 0.04222 0.04294 0.04584 0.04890 Eigenvalues --- 0.05353 0.05535 0.06156 0.06713 0.07091 Eigenvalues --- 0.07253 0.07753 0.08067 0.08443 0.09213 Eigenvalues --- 0.09483 0.11238 0.11604 0.13057 0.15185 Eigenvalues --- 0.15476 0.16171 0.20975 0.24222 0.27980 Eigenvalues --- 0.31356 0.34541 0.35835 0.36487 0.36755 Eigenvalues --- 0.37418 0.37656 0.38004 0.38048 0.38116 Eigenvalues --- 0.38463 0.39483 0.39830 0.40690 0.42539 Eigenvalues --- 0.43446 0.44304 0.45748 0.49940 0.50439 Eigenvalues --- 0.70822 0.95144 1.29145 1.32019 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D9 D3 1 0.58779 0.48172 0.17759 0.17533 0.14674 D27 D21 A20 D24 A13 1 -0.13806 -0.13057 -0.12319 -0.12270 0.11287 RFO step: Lambda0=2.248470277D-04 Lambda=-1.37612061D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06473324 RMS(Int)= 0.00282767 Iteration 2 RMS(Cart)= 0.00351746 RMS(Int)= 0.00074062 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00074061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70692 0.00515 0.00000 0.01058 0.01039 2.71731 R2 3.00428 0.00258 0.00000 -0.00203 -0.00255 3.00173 R3 2.12536 0.00022 0.00000 0.00040 0.00040 2.12576 R4 2.11610 -0.00056 0.00000 -0.00034 -0.00034 2.11576 R5 2.71940 0.00377 0.00000 0.00243 0.00231 2.72172 R6 2.98907 0.00273 0.00000 0.00543 0.00582 2.99489 R7 2.12183 0.00004 0.00000 -0.00253 -0.00253 2.11930 R8 2.12458 0.00010 0.00000 0.00035 0.00035 2.12493 R9 5.23166 0.00128 0.00000 -0.10618 -0.10613 5.12553 R10 2.71121 0.00565 0.00000 0.00683 0.00723 2.71844 R11 2.70211 0.00900 0.00000 0.01526 0.01506 2.71717 R12 2.07069 0.00071 0.00000 -0.00005 -0.00005 2.07064 R13 5.03768 0.00338 0.00000 0.01342 0.01344 5.05112 R14 2.07408 -0.00048 0.00000 -0.00149 -0.00149 2.07259 R15 2.57297 -0.00283 0.00000 -0.00509 -0.00461 2.56836 R16 2.81286 0.00428 0.00000 0.00678 0.00690 2.81976 R17 2.05970 -0.00002 0.00000 -0.00037 -0.00037 2.05933 R18 2.81497 0.00174 0.00000 0.00379 0.00388 2.81885 R19 2.06032 -0.00058 0.00000 -0.00073 -0.00073 2.05959 R20 2.12692 0.00020 0.00000 -0.00056 -0.00056 2.12636 R21 2.11193 0.00025 0.00000 0.00218 0.00218 2.11411 R22 2.11587 0.00025 0.00000 -0.00046 -0.00046 2.11541 R23 2.12429 0.00045 0.00000 0.00123 0.00123 2.12552 R24 2.66584 -0.00126 0.00000 -0.00136 -0.00162 2.66422 R25 2.30265 0.00093 0.00000 0.00021 0.00021 2.30286 R26 2.66718 0.00061 0.00000 -0.00117 -0.00146 2.66572 R27 2.30110 0.00256 0.00000 0.00116 0.00116 2.30226 A1 1.95449 0.00012 0.00000 0.00871 0.00648 1.96098 A2 1.93881 -0.00019 0.00000 -0.00439 -0.00400 1.93480 A3 1.96062 0.00034 0.00000 -0.00584 -0.00513 1.95549 A4 1.80941 0.00052 0.00000 0.00218 0.00280 1.81221 A5 1.90006 -0.00063 0.00000 0.00289 0.00373 1.90378 A6 1.89352 -0.00016 0.00000 -0.00310 -0.00346 1.89006 A7 1.95356 0.00117 0.00000 0.01278 0.00826 1.96182 A8 1.93603 -0.00031 0.00000 0.00493 0.00614 1.94216 A9 1.95779 -0.00035 0.00000 -0.01329 -0.01201 1.94578 A10 1.92572 -0.00065 0.00000 -0.01355 -0.01187 1.91385 A11 1.81033 -0.00021 0.00000 0.00105 0.00231 1.81264 A12 1.87533 0.00031 0.00000 0.00725 0.00658 1.88191 A13 1.97135 -0.00042 0.00000 -0.01811 -0.01876 1.95259 A14 1.63358 0.00032 0.00000 0.01770 0.01841 1.65199 A15 1.00013 0.00053 0.00000 0.04624 0.04646 1.04659 A16 2.07455 -0.00084 0.00000 0.00333 0.00217 2.07672 A17 2.08883 0.00047 0.00000 0.00126 0.00207 2.09090 A18 2.11202 0.00038 0.00000 0.00232 0.00110 2.11313 A19 2.10250 -0.00029 0.00000 -0.00694 -0.00769 2.09481 A20 1.76127 0.00047 0.00000 -0.04737 -0.04596 1.71530 A21 2.08981 0.00074 0.00000 0.01011 0.01050 2.10032 A22 1.82196 -0.00088 0.00000 0.04520 0.04388 1.86585 A23 2.08917 -0.00043 0.00000 -0.00332 -0.00301 2.08617 A24 1.05957 0.00089 0.00000 0.00412 0.00485 1.06443 A25 1.84614 0.00061 0.00000 -0.00781 -0.00837 1.83776 A26 1.61507 -0.00065 0.00000 0.00006 0.00027 1.61534 A27 1.35104 0.00012 0.00000 0.00183 0.00200 1.35303 A28 1.88185 0.00016 0.00000 -0.00007 -0.00040 1.88145 A29 2.28111 -0.00089 0.00000 -0.01327 -0.01274 2.26837 A30 2.11726 0.00072 0.00000 0.01399 0.01377 2.13103 A31 1.77967 0.00122 0.00000 0.02036 0.01987 1.79954 A32 1.63279 -0.00110 0.00000 -0.01069 -0.01065 1.62214 A33 1.39504 -0.00039 0.00000 -0.01052 -0.01025 1.38479 A34 1.87896 0.00105 0.00000 0.00338 0.00324 1.88220 A35 2.26006 -0.00006 0.00000 0.00115 0.00162 2.26167 A36 2.14155 -0.00098 0.00000 -0.00448 -0.00480 2.13675 A37 1.93374 -0.00073 0.00000 0.02320 0.01940 1.95314 A38 1.82427 0.00019 0.00000 -0.00632 -0.00543 1.81883 A39 1.89697 0.00034 0.00000 0.00110 0.00266 1.89962 A40 1.92315 0.00069 0.00000 0.00319 0.00384 1.92699 A41 1.98369 -0.00023 0.00000 -0.01770 -0.01647 1.96722 A42 1.89479 -0.00022 0.00000 -0.00293 -0.00353 1.89127 A43 1.94532 -0.00033 0.00000 0.01347 0.01119 1.95652 A44 1.91950 -0.00052 0.00000 -0.00770 -0.00684 1.91267 A45 1.80878 0.00019 0.00000 0.00219 0.00283 1.81161 A46 1.95240 0.00065 0.00000 0.00080 0.00138 1.95379 A47 1.94924 0.00014 0.00000 -0.01015 -0.00953 1.93970 A48 1.88250 -0.00018 0.00000 0.00095 0.00060 1.88310 A49 1.89777 -0.00152 0.00000 -0.00404 -0.00374 1.89403 A50 2.34985 0.00076 0.00000 0.00197 0.00182 2.35166 A51 2.03556 0.00076 0.00000 0.00207 0.00191 2.03747 A52 1.86796 0.00176 0.00000 0.00567 0.00555 1.87351 A53 1.89820 -0.00145 0.00000 -0.00487 -0.00463 1.89357 A54 2.36279 -0.00162 0.00000 -0.00616 -0.00629 2.35650 A55 2.02213 0.00307 0.00000 0.01109 0.01096 2.03310 D1 0.86174 0.00066 0.00000 -0.03675 -0.03732 0.82442 D2 -1.12829 0.00155 0.00000 -0.05553 -0.05537 -1.18367 D3 -2.21694 0.00033 0.00000 -0.03370 -0.03376 -2.25071 D4 -1.15227 0.00006 0.00000 -0.04208 -0.04227 -1.19454 D5 3.14088 0.00095 0.00000 -0.06085 -0.06033 3.08055 D6 2.05223 -0.00027 0.00000 -0.03902 -0.03872 2.01351 D7 3.00635 0.00018 0.00000 -0.03078 -0.03140 2.97496 D8 1.01632 0.00106 0.00000 -0.04955 -0.04945 0.96687 D9 -0.07233 -0.00016 0.00000 -0.02773 -0.02784 -0.10017 D10 -0.21342 -0.00001 0.00000 0.10572 0.10598 -0.10744 D11 1.96229 0.00021 0.00000 0.11076 0.11075 2.07303 D12 -2.31227 -0.00013 0.00000 0.10961 0.10989 -2.20238 D13 1.87808 0.00014 0.00000 0.10625 0.10624 1.98432 D14 -2.22940 0.00036 0.00000 0.11129 0.11100 -2.11840 D15 -0.22077 0.00002 0.00000 0.11014 0.11015 -0.11062 D16 -2.39198 -0.00007 0.00000 0.10504 0.10529 -2.28669 D17 -0.21627 0.00016 0.00000 0.11008 0.11006 -0.10622 D18 1.79236 -0.00018 0.00000 0.10893 0.10920 1.90156 D19 -0.57472 -0.00064 0.00000 -0.10215 -0.10173 -0.67645 D20 1.38337 -0.00084 0.00000 -0.13246 -0.13202 1.25135 D21 2.50399 -0.00027 0.00000 -0.10472 -0.10476 2.39922 D22 -2.73393 -0.00042 0.00000 -0.09748 -0.09686 -2.83079 D23 -0.77584 -0.00062 0.00000 -0.12779 -0.12715 -0.90299 D24 0.34477 -0.00005 0.00000 -0.10005 -0.09990 0.24488 D25 1.45197 -0.00037 0.00000 -0.10112 -0.10129 1.35068 D26 -2.87312 -0.00057 0.00000 -0.13143 -0.13158 -3.00470 D27 -1.75251 0.00000 0.00000 -0.10369 -0.10433 -1.85684 D28 -0.32607 -0.00013 0.00000 0.15468 0.15519 -0.17088 D29 1.74506 0.00043 0.00000 0.16649 0.16643 1.91150 D30 -2.51752 0.00043 0.00000 0.16046 0.16086 -2.35666 D31 1.83892 -0.00016 0.00000 0.16028 0.16028 1.99920 D32 -2.37313 0.00040 0.00000 0.17209 0.17152 -2.20161 D33 -0.35253 0.00040 0.00000 0.16606 0.16595 -0.18658 D34 -2.44036 -0.00020 0.00000 0.16323 0.16382 -2.27654 D35 -0.36923 0.00036 0.00000 0.17504 0.17507 -0.19416 D36 1.65137 0.00036 0.00000 0.16900 0.16949 1.82087 D37 1.00187 -0.00048 0.00000 0.00674 0.00538 1.00725 D38 -0.89867 -0.00146 0.00000 0.00306 0.00203 -0.89664 D39 -3.03842 -0.00067 0.00000 0.00537 0.00449 -3.03394 D40 -1.15352 0.00046 0.00000 -0.00034 -0.00032 -1.15385 D41 -3.05407 -0.00053 0.00000 -0.00402 -0.00367 -3.05774 D42 1.08936 0.00027 0.00000 -0.00172 -0.00121 1.08815 D43 2.94864 0.00042 0.00000 0.02706 0.02620 2.97484 D44 1.04809 -0.00057 0.00000 0.02339 0.02285 1.07095 D45 -1.09166 0.00023 0.00000 0.02569 0.02531 -1.06634 D46 -0.89965 0.00052 0.00000 -0.10648 -0.10663 -1.00628 D47 -2.90989 0.00031 0.00000 -0.11423 -0.11384 -3.02373 D48 1.24225 0.00024 0.00000 -0.10026 -0.10056 1.14169 D49 0.98760 0.00011 0.00000 -0.09436 -0.09488 0.89272 D50 -1.02264 -0.00011 0.00000 -0.10212 -0.10208 -1.12472 D51 3.12950 -0.00017 0.00000 -0.08814 -0.08881 3.04069 D52 -2.02166 -0.00001 0.00000 -0.15295 -0.15304 -2.17469 D53 2.25129 -0.00022 0.00000 -0.16070 -0.16024 2.09104 D54 0.12024 -0.00029 0.00000 -0.14673 -0.14697 -0.02673 D55 1.37400 -0.00087 0.00000 -0.05451 -0.05473 1.31927 D56 -0.78314 -0.00043 0.00000 -0.05506 -0.05517 -0.83831 D57 -2.89514 -0.00075 0.00000 -0.04967 -0.05021 -2.94534 D58 -0.69833 -0.00027 0.00000 -0.04574 -0.04525 -0.74357 D59 -2.85547 0.00018 0.00000 -0.04628 -0.04569 -2.90116 D60 1.31572 -0.00015 0.00000 -0.04090 -0.04073 1.27499 D61 2.30911 -0.00014 0.00000 0.01358 0.01376 2.32287 D62 0.15197 0.00030 0.00000 0.01303 0.01331 0.16528 D63 -1.96002 -0.00002 0.00000 0.01842 0.01827 -1.94175 D64 1.11186 -0.00012 0.00000 0.00034 0.00062 1.11247 D65 3.01988 -0.00006 0.00000 -0.00085 -0.00093 3.01895 D66 -1.14203 0.00082 0.00000 0.01337 0.01299 -1.12904 D67 -1.08079 0.00036 0.00000 0.01055 0.01268 -1.06811 D68 0.82724 0.00041 0.00000 0.00936 0.01113 0.83837 D69 2.94852 0.00130 0.00000 0.02358 0.02505 2.97357 D70 -3.11005 0.00040 0.00000 0.03687 0.03717 -3.07288 D71 -1.20202 0.00046 0.00000 0.03568 0.03562 -1.16640 D72 0.91926 0.00134 0.00000 0.04990 0.04954 0.96880 D73 0.00094 0.00028 0.00000 0.00878 0.00885 0.00979 D74 1.70608 -0.00022 0.00000 0.00522 0.00518 1.71126 D75 -1.51288 -0.00020 0.00000 0.00577 0.00579 -1.50709 D76 -1.70944 0.00071 0.00000 0.01158 0.01173 -1.69772 D77 -0.00431 0.00022 0.00000 0.00802 0.00805 0.00375 D78 3.05991 0.00024 0.00000 0.00857 0.00867 3.06858 D79 1.51591 0.00075 0.00000 0.00152 0.00162 1.51753 D80 -3.06214 0.00025 0.00000 -0.00204 -0.00205 -3.06419 D81 0.00208 0.00027 0.00000 -0.00149 -0.00144 0.00064 D82 -1.86843 -0.00056 0.00000 -0.00221 -0.00173 -1.87016 D83 1.26945 -0.00033 0.00000 -0.00453 -0.00416 1.26528 D84 0.00717 -0.00012 0.00000 -0.01047 -0.01058 -0.00341 D85 -3.13814 0.00011 0.00000 -0.01280 -0.01301 3.13204 D86 3.07445 -0.00024 0.00000 -0.00304 -0.00289 3.07156 D87 -0.07086 -0.00001 0.00000 -0.00536 -0.00532 -0.07618 D88 1.81100 0.00081 0.00000 0.01528 0.01481 1.82580 D89 -1.34320 0.00102 0.00000 0.02189 0.02148 -1.32172 D90 0.00011 -0.00025 0.00000 -0.00309 -0.00302 -0.00291 D91 3.12910 -0.00005 0.00000 0.00351 0.00365 3.13275 D92 -3.07054 -0.00031 0.00000 -0.00387 -0.00389 -3.07443 D93 0.05845 -0.00010 0.00000 0.00274 0.00278 0.06123 D94 -0.00694 -0.00004 0.00000 0.00831 0.00847 0.00153 D95 3.13761 -0.00023 0.00000 0.01016 0.01040 -3.13517 D96 0.00434 0.00018 0.00000 -0.00346 -0.00362 0.00072 D97 -3.12741 0.00005 0.00000 -0.00850 -0.00878 -3.13619 Item Value Threshold Converged? Maximum Force 0.008999 0.000450 NO RMS Force 0.001256 0.000300 NO Maximum Displacement 0.337099 0.001800 NO RMS Displacement 0.064351 0.001200 NO Predicted change in Energy=-8.747918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.430480 -0.521537 2.401997 2 6 0 2.906489 -0.951989 -0.006876 3 6 0 2.492462 1.392550 0.776693 4 6 0 2.148799 -1.233913 1.185098 5 6 0 -0.327183 -0.317753 0.767068 6 6 0 -0.186011 1.019401 0.568855 7 6 0 3.220260 0.592671 -0.171933 8 6 0 2.550735 1.045385 2.170799 9 6 0 -0.414433 -0.970631 -0.571834 10 8 0 -0.324410 0.027473 -1.563473 11 6 0 -0.183674 1.265620 -0.902354 12 8 0 -0.096356 2.252988 -1.610691 13 8 0 -0.534543 -2.119617 -0.959701 14 1 0 3.437371 -0.811003 2.811620 15 1 0 1.660656 -0.717016 3.191105 16 1 0 2.380496 -1.330013 -0.922389 17 1 0 3.923189 -1.431047 0.028464 18 1 0 1.850988 2.207508 0.423153 19 1 0 1.317690 -1.948205 1.141001 20 1 0 -0.437620 -0.880218 1.693890 21 1 0 -0.151279 1.829579 1.297048 22 1 0 4.326925 0.671351 0.015757 23 1 0 3.020459 0.890696 -1.231576 24 1 0 1.764382 1.574115 2.766792 25 1 0 3.552091 1.305575 2.612058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.492898 0.000000 3 C 2.511809 2.506444 0.000000 4 C 1.437938 1.440270 2.680151 0.000000 5 C 3.212355 3.384949 3.297821 2.672936 0.000000 6 C 3.546960 3.712330 2.712315 3.302805 1.359117 7 C 2.913817 1.584825 1.438537 2.515149 3.780866 8 C 1.588445 2.976295 1.437863 2.515623 3.480089 9 C 4.139914 3.368686 3.981606 3.118700 1.492153 10 O 4.859607 3.717667 3.908271 3.906725 2.355974 11 C 4.576731 3.907528 3.161805 4.005690 2.305349 12 O 5.494047 4.675594 3.625180 5.001564 3.509377 13 O 4.758806 3.756585 4.951074 3.547529 2.504285 14 H 1.124905 2.871521 3.144746 2.117745 4.312234 15 H 1.119612 3.440115 3.312334 2.128269 3.160201 16 H 3.421648 1.121487 3.211194 2.122362 3.348203 17 H 2.947719 1.124467 3.252619 2.127234 4.455404 18 H 3.420428 3.358784 1.095735 3.537320 3.352559 19 H 2.205401 2.198715 3.559979 1.096768 2.346019 20 H 2.975914 3.752442 3.819961 2.659611 1.089753 21 H 3.662531 4.334429 2.729675 3.832476 2.218751 22 H 3.273169 2.157171 2.112915 3.121158 4.817003 23 H 3.942757 2.215484 2.136302 3.333777 4.081867 24 H 2.229018 3.921587 2.126866 3.245698 3.457268 25 H 2.154177 3.517416 2.121071 3.233333 4.592162 6 7 8 9 10 6 C 0.000000 7 C 3.511915 0.000000 8 C 3.171226 2.478227 0.000000 9 C 2.305119 3.976786 4.514264 0.000000 10 O 2.355823 3.849742 4.821555 1.409845 0.000000 11 C 1.491671 3.545862 4.119437 2.272292 1.410637 12 O 2.506032 3.978268 4.771275 3.401781 2.237668 13 O 3.508759 4.698470 5.416291 1.218621 2.240243 14 H 4.637809 3.304395 2.154751 5.129292 5.830564 15 H 3.647125 3.931624 2.222458 4.304652 5.205840 16 H 3.785566 2.228250 3.903755 2.839661 3.093586 17 H 4.814794 2.151675 3.550485 4.403102 4.764834 18 H 2.362667 2.199257 2.212339 4.027741 3.664914 19 H 3.375670 3.435057 3.397420 2.624825 3.730144 20 H 2.222063 4.362428 3.586872 2.267646 3.383362 21 H 1.089890 3.880092 2.946061 3.376854 3.385283 22 H 4.560006 1.125223 2.817616 5.051915 4.954136 23 H 3.679615 1.118741 3.438128 3.962106 3.470369 24 H 2.990429 3.423291 1.119427 4.729629 5.050381 25 H 4.269658 2.892914 1.124777 5.572396 5.839167 11 12 13 14 15 11 C 0.000000 12 O 1.218302 0.000000 13 O 3.403855 4.442462 0.000000 14 H 5.587301 6.436777 5.631291 0.000000 15 H 4.908035 5.913143 4.900549 1.819219 0.000000 16 H 3.648655 4.409813 3.020318 3.915249 4.220754 17 H 5.000476 5.693478 4.617572 2.892478 3.953630 18 H 2.604606 2.816157 5.130990 4.163268 4.031207 19 H 4.093661 5.217409 2.805904 2.928694 2.415860 20 H 3.377809 4.566585 2.930367 4.033568 2.582838 21 H 2.270785 2.938917 4.564642 4.705848 3.654546 22 H 4.641292 4.971150 5.689894 3.287177 4.372572 23 H 3.242750 3.422588 4.666255 4.406476 4.898358 24 H 4.165660 4.804744 5.728478 2.913708 2.332399 25 H 5.129193 5.660421 6.417942 2.129058 2.829080 16 17 18 19 20 16 H 0.000000 17 H 1.815001 0.000000 18 H 3.821638 4.205815 0.000000 19 H 2.401936 2.879898 4.250843 0.000000 20 H 3.871565 4.700395 4.048031 2.127768 0.000000 21 H 4.617229 5.370500 2.217114 4.056337 2.753629 22 H 2.945193 2.140851 2.942111 4.145328 5.284353 23 H 2.331673 2.791615 2.416565 4.072825 4.863414 24 H 4.735358 4.603248 2.429266 3.905057 3.467518 25 H 4.561938 3.781769 2.915225 4.212320 4.640961 21 22 23 24 25 21 H 0.000000 22 H 4.799741 0.000000 23 H 4.163576 1.819562 0.000000 24 H 2.427996 3.866499 4.246380 0.000000 25 H 3.964691 2.782695 3.902343 1.814376 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413646 -0.749369 0.805669 2 6 0 1.298683 -0.819813 -1.422881 3 6 0 1.432325 1.346895 -0.169971 4 6 0 1.446520 -1.331867 -0.084852 5 6 0 -0.765830 -0.656668 1.254627 6 6 0 -0.793546 0.702081 1.239414 7 6 0 1.424514 0.758872 -1.482815 8 6 0 2.346392 0.837617 0.816217 9 6 0 -1.656750 -1.143334 0.161037 10 8 0 -2.212543 -0.025758 -0.494541 11 6 0 -1.706687 1.128308 0.139601 12 8 0 -2.088839 2.199708 -0.296661 13 8 0 -1.978054 -2.241214 -0.259035 14 1 0 3.460920 -0.971876 0.460531 15 1 0 2.301191 -1.127400 1.853513 16 1 0 0.322838 -1.137890 -1.874861 17 1 0 2.123818 -1.181481 -2.095766 18 1 0 0.700381 2.121739 0.084015 19 1 0 0.775468 -2.124464 0.267823 20 1 0 -0.271315 -1.339049 1.945549 21 1 0 -0.324283 1.413936 1.918320 22 1 0 2.408182 0.938189 -1.998925 23 1 0 0.607343 1.162046 -2.131863 24 1 0 2.092802 1.195658 1.846079 25 1 0 3.402530 1.152366 0.591208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1520814 0.7116020 0.5854210 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.7318101654 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001216 -0.000477 -0.002814 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.683139043912E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.001032719 -0.000474933 0.000788378 2 6 0.000263360 0.000002693 -0.000356902 3 6 -0.001089728 0.001542267 -0.001724937 4 6 -0.001477755 -0.000763358 0.000106883 5 6 -0.000486098 0.001617009 -0.000069628 6 6 -0.000567033 -0.001637282 0.000770743 7 6 0.001507083 -0.000734572 -0.000115586 8 6 0.000027157 0.000163664 0.001682189 9 6 0.000203125 -0.000737816 -0.000982089 10 8 -0.000245207 -0.000322418 0.000977986 11 6 -0.000438823 0.000062220 -0.000958273 12 8 0.000374829 0.000844094 0.000073746 13 8 -0.000047309 -0.000141493 -0.000116859 14 1 -0.000015551 -0.000117435 0.000093539 15 1 0.000568196 0.000046866 0.000075214 16 1 0.000267409 -0.000319857 -0.000043490 17 1 0.000099521 0.000163603 0.000348887 18 1 -0.000132641 0.000095755 -0.000053972 19 1 0.000576278 -0.000266052 -0.000731097 20 1 -0.000713078 0.000883797 0.000415886 21 1 -0.000034439 -0.000087574 -0.000171540 22 1 0.000156622 0.000045732 -0.000311639 23 1 -0.000047205 0.000206586 0.000007892 24 1 0.000108404 0.000010985 0.000296218 25 1 0.000110165 -0.000082480 -0.000001547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724937 RMS 0.000649983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002011431 RMS 0.000347629 Search for a saddle point. Step number 49 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 34 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02436 0.00061 0.00174 0.00261 0.00637 Eigenvalues --- 0.00743 0.01106 0.01327 0.01526 0.01790 Eigenvalues --- 0.02295 0.02669 0.02991 0.03044 0.03287 Eigenvalues --- 0.03605 0.03724 0.03794 0.03923 0.04055 Eigenvalues --- 0.04105 0.04206 0.04288 0.04604 0.04917 Eigenvalues --- 0.05371 0.05542 0.06165 0.06707 0.07088 Eigenvalues --- 0.07257 0.07746 0.07952 0.08448 0.09225 Eigenvalues --- 0.09494 0.11246 0.11671 0.13123 0.15345 Eigenvalues --- 0.15601 0.16377 0.20724 0.23514 0.27919 Eigenvalues --- 0.31359 0.34878 0.35834 0.36469 0.36790 Eigenvalues --- 0.37429 0.37659 0.38001 0.38049 0.38057 Eigenvalues --- 0.38424 0.39486 0.39835 0.40691 0.42563 Eigenvalues --- 0.43548 0.44557 0.45795 0.49977 0.50548 Eigenvalues --- 0.70823 0.95676 1.29143 1.32016 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D9 D27 1 0.55673 0.50842 0.17677 0.17160 -0.14528 D3 D21 D63 D24 A24 1 0.14008 -0.13604 -0.12694 -0.12626 -0.11914 RFO step: Lambda0=2.903120554D-05 Lambda=-1.76007841D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01981202 RMS(Int)= 0.00020012 Iteration 2 RMS(Cart)= 0.00025077 RMS(Int)= 0.00006928 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71731 0.00107 0.00000 0.00206 0.00200 2.71931 R2 3.00173 0.00047 0.00000 -0.00063 -0.00068 3.00105 R3 2.12576 0.00005 0.00000 0.00038 0.00038 2.12615 R4 2.11576 -0.00035 0.00000 -0.00077 -0.00077 2.11499 R5 2.72172 0.00069 0.00000 0.00231 0.00228 2.72400 R6 2.99489 0.00040 0.00000 -0.00083 -0.00082 2.99407 R7 2.11930 0.00002 0.00000 -0.00121 -0.00121 2.11809 R8 2.12493 0.00003 0.00000 0.00084 0.00084 2.12577 R9 5.12553 0.00067 0.00000 -0.03972 -0.03963 5.08590 R10 2.71844 0.00130 0.00000 0.00370 0.00375 2.72219 R11 2.71717 0.00201 0.00000 0.00592 0.00594 2.72311 R12 2.07064 0.00017 0.00000 0.00005 0.00005 2.07069 R13 5.05112 0.00156 0.00000 -0.01963 -0.01970 5.03141 R14 2.07259 -0.00023 0.00000 -0.00108 -0.00108 2.07151 R15 2.56836 -0.00086 0.00000 -0.00080 -0.00077 2.56759 R16 2.81976 0.00090 0.00000 0.00218 0.00217 2.82193 R17 2.05933 -0.00003 0.00000 -0.00018 -0.00018 2.05916 R18 2.81885 0.00045 0.00000 0.00115 0.00116 2.82001 R19 2.05959 -0.00018 0.00000 -0.00044 -0.00044 2.05916 R20 2.12636 0.00011 0.00000 -0.00011 -0.00011 2.12626 R21 2.11411 0.00006 0.00000 0.00080 0.00080 2.11491 R22 2.11541 0.00009 0.00000 -0.00004 -0.00004 2.11537 R23 2.12552 0.00008 0.00000 0.00020 0.00020 2.12572 R24 2.66422 -0.00026 0.00000 -0.00041 -0.00042 2.66380 R25 2.30286 0.00018 0.00000 0.00019 0.00019 2.30305 R26 2.66572 0.00015 0.00000 -0.00025 -0.00025 2.66547 R27 2.30226 0.00067 0.00000 0.00047 0.00047 2.30272 A1 1.96098 -0.00002 0.00000 -0.00058 -0.00071 1.96027 A2 1.93480 -0.00007 0.00000 -0.00216 -0.00213 1.93268 A3 1.95549 0.00022 0.00000 0.00217 0.00220 1.95769 A4 1.81221 0.00030 0.00000 0.00178 0.00183 1.81404 A5 1.90378 -0.00028 0.00000 0.00071 0.00073 1.90452 A6 1.89006 -0.00016 0.00000 -0.00202 -0.00204 1.88803 A7 1.96182 0.00034 0.00000 0.00083 0.00061 1.96243 A8 1.94216 -0.00005 0.00000 0.00467 0.00474 1.94691 A9 1.94578 -0.00021 0.00000 -0.00788 -0.00785 1.93793 A10 1.91385 -0.00012 0.00000 0.00062 0.00061 1.91447 A11 1.81264 -0.00001 0.00000 0.00024 0.00036 1.81300 A12 1.88191 0.00005 0.00000 0.00123 0.00121 1.88311 A13 1.95259 0.00002 0.00000 0.00211 0.00207 1.95466 A14 1.65199 0.00036 0.00000 -0.00239 -0.00240 1.64958 A15 1.04659 -0.00001 0.00000 0.01092 0.01095 1.05755 A16 2.07672 -0.00048 0.00000 -0.00015 -0.00014 2.07657 A17 2.09090 0.00023 0.00000 0.00056 0.00053 2.09143 A18 2.11313 0.00026 0.00000 0.00039 0.00035 2.11348 A19 2.09481 -0.00033 0.00000 -0.00636 -0.00627 2.08854 A20 1.71530 0.00047 0.00000 -0.01735 -0.01733 1.69798 A21 2.10032 0.00051 0.00000 0.00687 0.00699 2.10731 A22 1.86585 -0.00017 0.00000 0.02390 0.02380 1.88965 A23 2.08617 -0.00015 0.00000 0.00069 0.00030 2.08646 A24 1.06443 0.00027 0.00000 0.01538 0.01555 1.07997 A25 1.83776 0.00001 0.00000 0.00010 -0.00009 1.83767 A26 1.61534 -0.00018 0.00000 -0.01099 -0.01097 1.60437 A27 1.35303 0.00030 0.00000 0.01346 0.01363 1.36666 A28 1.88145 0.00014 0.00000 0.00005 0.00006 1.88151 A29 2.26837 -0.00038 0.00000 -0.00719 -0.00725 2.26112 A30 2.13103 0.00023 0.00000 0.00684 0.00689 2.13791 A31 1.79954 0.00035 0.00000 0.00374 0.00359 1.80313 A32 1.62214 -0.00031 0.00000 0.00636 0.00645 1.62859 A33 1.38479 -0.00004 0.00000 -0.00613 -0.00611 1.37868 A34 1.88220 0.00026 0.00000 0.00108 0.00105 1.88325 A35 2.26167 -0.00004 0.00000 -0.00023 -0.00020 2.26148 A36 2.13675 -0.00023 0.00000 -0.00109 -0.00108 2.13567 A37 1.95314 -0.00023 0.00000 0.00197 0.00182 1.95496 A38 1.81883 0.00021 0.00000 0.00239 0.00244 1.82127 A39 1.89962 0.00006 0.00000 0.00186 0.00189 1.90151 A40 1.92699 0.00016 0.00000 0.00301 0.00305 1.93004 A41 1.96722 -0.00006 0.00000 -0.00551 -0.00548 1.96174 A42 1.89127 -0.00012 0.00000 -0.00325 -0.00327 1.88799 A43 1.95652 -0.00006 0.00000 0.00091 0.00088 1.95740 A44 1.91267 -0.00021 0.00000 -0.00043 -0.00045 1.91222 A45 1.81161 0.00012 0.00000 0.00094 0.00097 1.81257 A46 1.95379 0.00029 0.00000 0.00134 0.00135 1.95514 A47 1.93970 -0.00010 0.00000 -0.00280 -0.00279 1.93691 A48 1.88310 -0.00006 0.00000 -0.00005 -0.00005 1.88305 A49 1.89403 -0.00044 0.00000 -0.00165 -0.00165 1.89238 A50 2.35166 0.00030 0.00000 0.00163 0.00163 2.35329 A51 2.03747 0.00015 0.00000 0.00003 0.00003 2.03750 A52 1.87351 0.00046 0.00000 0.00238 0.00238 1.87589 A53 1.89357 -0.00042 0.00000 -0.00185 -0.00184 1.89174 A54 2.35650 -0.00045 0.00000 -0.00306 -0.00308 2.35343 A55 2.03310 0.00087 0.00000 0.00494 0.00493 2.03802 D1 0.82442 0.00054 0.00000 0.00814 0.00814 0.83257 D2 -1.18367 0.00056 0.00000 -0.00634 -0.00630 -1.18996 D3 -2.25071 0.00005 0.00000 -0.01304 -0.01302 -2.26372 D4 -1.19454 0.00021 0.00000 0.00766 0.00766 -1.18688 D5 3.08055 0.00023 0.00000 -0.00681 -0.00678 3.07377 D6 2.01351 -0.00028 0.00000 -0.01351 -0.01350 2.00001 D7 2.97496 0.00031 0.00000 0.01027 0.01025 2.98521 D8 0.96687 0.00034 0.00000 -0.00420 -0.00419 0.96268 D9 -0.10017 -0.00017 0.00000 -0.01090 -0.01091 -0.11108 D10 -0.10744 -0.00013 0.00000 0.00531 0.00531 -0.10213 D11 2.07303 0.00004 0.00000 0.00738 0.00737 2.08040 D12 -2.20238 -0.00006 0.00000 0.00762 0.00761 -2.19477 D13 1.98432 -0.00003 0.00000 0.00351 0.00352 1.98784 D14 -2.11840 0.00014 0.00000 0.00559 0.00557 -2.11282 D15 -0.11062 0.00004 0.00000 0.00582 0.00581 -0.10481 D16 -2.28669 -0.00019 0.00000 0.00239 0.00242 -2.28427 D17 -0.10622 -0.00002 0.00000 0.00447 0.00447 -0.10174 D18 1.90156 -0.00012 0.00000 0.00470 0.00471 1.90627 D19 -0.67645 -0.00048 0.00000 -0.02599 -0.02602 -0.70247 D20 1.25135 -0.00018 0.00000 -0.03409 -0.03426 1.21710 D21 2.39922 0.00003 0.00000 -0.00475 -0.00485 2.39437 D22 -2.83079 -0.00052 0.00000 -0.03092 -0.03086 -2.86166 D23 -0.90299 -0.00023 0.00000 -0.03902 -0.03910 -0.94209 D24 0.24488 -0.00001 0.00000 -0.00968 -0.00970 0.23518 D25 1.35068 -0.00041 0.00000 -0.03030 -0.03027 1.32041 D26 -3.00470 -0.00012 0.00000 -0.03840 -0.03851 -3.04322 D27 -1.85684 0.00010 0.00000 -0.00906 -0.00911 -1.86595 D28 -0.17088 -0.00011 0.00000 0.02798 0.02797 -0.14291 D29 1.91150 0.00009 0.00000 0.03404 0.03404 1.94554 D30 -2.35666 0.00008 0.00000 0.03232 0.03235 -2.32431 D31 1.99920 -0.00003 0.00000 0.03508 0.03502 2.03422 D32 -2.20161 0.00017 0.00000 0.04114 0.04110 -2.16051 D33 -0.18658 0.00016 0.00000 0.03942 0.03941 -0.14717 D34 -2.27654 -0.00003 0.00000 0.03689 0.03686 -2.23967 D35 -0.19416 0.00017 0.00000 0.04294 0.04294 -0.15122 D36 1.82087 0.00016 0.00000 0.04123 0.04125 1.86212 D37 1.00725 -0.00015 0.00000 0.02278 0.02273 1.02998 D38 -0.89664 -0.00038 0.00000 0.01948 0.01942 -0.87723 D39 -3.03394 -0.00022 0.00000 0.02144 0.02141 -3.01253 D40 -1.15385 0.00019 0.00000 0.02347 0.02343 -1.13042 D41 -3.05774 -0.00004 0.00000 0.02017 0.02011 -3.03762 D42 1.08815 0.00013 0.00000 0.02212 0.02211 1.11026 D43 2.97484 0.00011 0.00000 0.02458 0.02457 2.99941 D44 1.07095 -0.00012 0.00000 0.02127 0.02126 1.09221 D45 -1.06634 0.00004 0.00000 0.02323 0.02325 -1.04309 D46 -1.00628 0.00018 0.00000 -0.01488 -0.01481 -1.02109 D47 -3.02373 -0.00005 0.00000 -0.02090 -0.02086 -3.04459 D48 1.14169 0.00004 0.00000 -0.01508 -0.01506 1.12663 D49 0.89272 0.00036 0.00000 -0.01655 -0.01652 0.87620 D50 -1.12472 0.00014 0.00000 -0.02257 -0.02257 -1.14729 D51 3.04069 0.00023 0.00000 -0.01674 -0.01677 3.02392 D52 -2.17469 0.00014 0.00000 -0.02870 -0.02866 -2.20336 D53 2.09104 -0.00009 0.00000 -0.03472 -0.03471 2.05634 D54 -0.02673 0.00000 0.00000 -0.02889 -0.02891 -0.05564 D55 1.31927 -0.00021 0.00000 -0.00063 -0.00070 1.31858 D56 -0.83831 -0.00011 0.00000 -0.00176 -0.00180 -0.84012 D57 -2.94534 -0.00017 0.00000 -0.00068 -0.00072 -2.94607 D58 -0.74357 -0.00029 0.00000 -0.00152 -0.00153 -0.74510 D59 -2.90116 -0.00019 0.00000 -0.00265 -0.00263 -2.90380 D60 1.27499 -0.00024 0.00000 -0.00156 -0.00155 1.27344 D61 2.32287 -0.00006 0.00000 0.01080 0.01078 2.33364 D62 0.16528 0.00004 0.00000 0.00967 0.00967 0.17495 D63 -1.94175 -0.00002 0.00000 0.01075 0.01076 -1.93100 D64 1.11247 -0.00010 0.00000 0.02985 0.02986 1.14233 D65 3.01895 -0.00001 0.00000 0.02656 0.02659 3.04554 D66 -1.12904 0.00024 0.00000 0.03499 0.03494 -1.09410 D67 -1.06811 0.00011 0.00000 0.03582 0.03600 -1.03211 D68 0.83837 0.00021 0.00000 0.03253 0.03273 0.87110 D69 2.97357 0.00045 0.00000 0.04096 0.04108 3.01465 D70 -3.07288 0.00018 0.00000 0.04506 0.04492 -3.02796 D71 -1.16640 0.00028 0.00000 0.04178 0.04165 -1.12475 D72 0.96880 0.00052 0.00000 0.05021 0.05000 1.01880 D73 0.00979 0.00008 0.00000 -0.02343 -0.02352 -0.01372 D74 1.71126 -0.00007 0.00000 -0.01490 -0.01492 1.69633 D75 -1.50709 -0.00015 0.00000 -0.01840 -0.01840 -1.52549 D76 -1.69772 0.00022 0.00000 -0.01142 -0.01147 -1.70918 D77 0.00375 0.00007 0.00000 -0.00288 -0.00287 0.00087 D78 3.06858 -0.00001 0.00000 -0.00638 -0.00635 3.06223 D79 1.51753 0.00039 0.00000 -0.00713 -0.00724 1.51029 D80 -3.06419 0.00025 0.00000 0.00141 0.00135 -3.06284 D81 0.00064 0.00017 0.00000 -0.00210 -0.00213 -0.00148 D82 -1.87016 -0.00003 0.00000 0.00356 0.00370 -1.86646 D83 1.26528 0.00008 0.00000 0.00524 0.00537 1.27065 D84 -0.00341 -0.00007 0.00000 -0.00017 -0.00019 -0.00361 D85 3.13204 0.00005 0.00000 0.00152 0.00147 3.13351 D86 3.07156 -0.00026 0.00000 -0.00473 -0.00475 3.06681 D87 -0.07618 -0.00014 0.00000 -0.00305 -0.00308 -0.07926 D88 1.82580 0.00024 0.00000 0.01135 0.01124 1.83705 D89 -1.32172 0.00032 0.00000 0.01703 0.01695 -1.30478 D90 -0.00291 -0.00006 0.00000 0.00503 0.00504 0.00213 D91 3.13275 0.00002 0.00000 0.01072 0.01074 -3.13969 D92 -3.07443 0.00001 0.00000 0.00819 0.00817 -3.06625 D93 0.06123 0.00009 0.00000 0.01388 0.01388 0.07511 D94 0.00153 0.00003 0.00000 0.00331 0.00335 0.00488 D95 -3.13517 -0.00006 0.00000 0.00196 0.00202 -3.13316 D96 0.00072 0.00001 0.00000 -0.00505 -0.00507 -0.00436 D97 -3.13619 -0.00005 0.00000 -0.00951 -0.00958 3.13742 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.089950 0.001800 NO RMS Displacement 0.019784 0.001200 NO Predicted change in Energy=-7.814807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415581 -0.533174 2.390851 2 6 0 2.921914 -0.946121 -0.012247 3 6 0 2.485330 1.395054 0.777998 4 6 0 2.142404 -1.235855 1.165156 5 6 0 -0.322641 -0.304536 0.784162 6 6 0 -0.172580 1.028344 0.567356 7 6 0 3.216681 0.601915 -0.176550 8 6 0 2.539367 1.034914 2.172231 9 6 0 -0.424416 -0.974903 -0.546328 10 8 0 -0.333708 0.010761 -1.549955 11 6 0 -0.174435 1.256273 -0.907419 12 8 0 -0.073242 2.235421 -1.625676 13 8 0 -0.557374 -2.127302 -0.919932 14 1 0 3.419147 -0.829163 2.804514 15 1 0 1.641977 -0.734166 3.174277 16 1 0 2.428096 -1.337029 -0.939408 17 1 0 3.944558 -1.409703 0.056387 18 1 0 1.854120 2.220750 0.430870 19 1 0 1.320523 -1.958720 1.104927 20 1 0 -0.433946 -0.846650 1.722819 21 1 0 -0.131808 1.847988 1.284209 22 1 0 4.324349 0.694947 -0.002145 23 1 0 3.003249 0.902345 -1.233299 24 1 0 1.753708 1.560166 2.772163 25 1 0 3.541111 1.290416 2.615610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.490336 0.000000 3 C 2.514801 2.509221 0.000000 4 C 1.438998 1.441478 2.681263 0.000000 5 C 3.183015 3.401916 3.282277 2.662510 0.000000 6 C 3.530163 3.716226 2.691343 3.292888 1.358710 7 C 2.919202 1.584392 1.440523 2.516276 3.777754 8 C 1.588087 2.973682 1.441009 2.515587 3.451370 9 C 4.109468 3.388804 3.979592 3.096100 1.493303 10 O 4.835743 3.725486 3.909297 3.880336 2.355342 11 C 4.559484 3.903748 3.151863 3.984220 2.306412 12 O 5.476481 4.657930 3.609730 4.974694 3.510114 13 O 4.726625 3.784775 4.954594 3.525772 2.506294 14 H 1.125109 2.862702 3.150543 2.117302 4.284628 15 H 1.119203 3.440508 3.314660 2.130419 3.123613 16 H 3.425926 1.120845 3.227543 2.126275 3.406361 17 H 2.925029 1.124909 3.242951 2.123053 4.467666 18 H 3.426494 3.371291 1.095763 3.545476 3.352637 19 H 2.210188 2.199519 3.565312 1.096197 2.353552 20 H 2.943525 3.779172 3.800012 2.664591 1.089658 21 H 3.658385 4.337402 2.703850 3.833575 2.218067 22 H 3.298197 2.158710 2.116781 3.138706 4.817859 23 H 3.942148 2.216847 2.134554 3.326491 4.072869 24 H 2.228351 3.924170 2.130546 3.248275 3.426439 25 H 2.154720 3.505871 2.121896 3.231447 4.563623 6 7 8 9 10 6 C 0.000000 7 C 3.496044 0.000000 8 C 3.151241 2.482542 0.000000 9 C 2.305800 3.985057 4.495992 0.000000 10 O 2.354664 3.852398 4.812289 1.409620 0.000000 11 C 1.492286 3.530158 4.110714 2.273989 1.410504 12 O 2.505253 3.948658 4.763511 3.405069 2.241135 13 O 3.509728 4.716432 5.399156 1.218720 2.240149 14 H 4.621224 3.312963 2.156057 5.101212 5.809544 15 H 3.632505 3.936095 2.222397 4.262726 5.174613 16 H 3.824767 2.227852 3.914179 2.902149 3.133188 17 H 4.812067 2.151900 3.525268 4.431732 4.785563 18 H 2.355413 2.201399 2.215425 4.044606 3.687046 19 H 3.382438 3.434305 3.403904 2.596026 3.696449 20 H 2.217884 4.362685 3.547231 2.272789 3.384709 21 H 1.089659 3.859908 2.929991 3.377158 3.383586 22 H 4.545091 1.125167 2.833663 5.063132 4.955938 23 H 3.652961 1.119165 3.439535 3.967982 3.468498 24 H 2.975667 3.428330 1.119405 4.709903 5.043676 25 H 4.249180 2.894037 1.124881 5.554722 5.831267 11 12 13 14 15 11 C 0.000000 12 O 1.218549 0.000000 13 O 3.405199 4.445875 0.000000 14 H 5.571474 6.419894 5.600837 0.000000 15 H 4.890955 5.899150 4.851857 1.817713 0.000000 16 H 3.674154 4.414754 3.088356 3.906029 4.231292 17 H 5.000245 5.679699 4.662139 2.857497 3.934395 18 H 2.614626 2.818567 5.152234 4.169588 4.037674 19 H 4.076839 5.195150 2.766762 2.927237 2.425917 20 H 3.377542 4.565270 2.939292 4.002086 2.535515 21 H 2.270501 2.936148 4.565333 4.699760 3.658714 22 H 4.623166 4.934340 5.713024 3.319584 4.396263 23 H 3.213898 3.375774 4.685616 4.413052 4.894686 24 H 4.165262 4.809855 5.707020 2.912667 2.331981 25 H 5.120370 5.651999 6.401440 2.131473 2.831563 16 17 18 19 20 16 H 0.000000 17 H 1.815640 0.000000 18 H 3.855503 4.205990 0.000000 19 H 2.406766 2.878613 4.266971 0.000000 20 H 3.939443 4.718614 4.038975 2.167176 0.000000 21 H 4.652087 5.360677 2.193410 4.078288 2.746769 22 H 2.933116 2.139444 2.935575 4.158188 5.290878 23 H 2.330658 2.809789 2.414156 4.060118 4.859211 24 H 4.756501 4.582072 2.434770 3.917892 3.417560 25 H 4.558555 3.742063 2.912825 4.215455 4.600566 21 22 23 24 25 21 H 0.000000 22 H 4.779282 0.000000 23 H 4.130456 1.817707 0.000000 24 H 2.419095 3.879894 4.247094 0.000000 25 H 3.946372 2.796548 3.905637 1.814411 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388402 -0.783308 0.795294 2 6 0 1.308070 -0.786485 -1.448508 3 6 0 1.433141 1.348442 -0.136017 4 6 0 1.423019 -1.332751 -0.119509 5 6 0 -0.759643 -0.662492 1.250051 6 6 0 -0.785893 0.695927 1.240007 7 6 0 1.426383 0.793394 -1.465296 8 6 0 2.338474 0.803258 0.843602 9 6 0 -1.655007 -1.144538 0.156474 10 8 0 -2.210490 -0.022730 -0.491611 11 6 0 -1.698773 1.128982 0.141813 12 8 0 -2.069944 2.205149 -0.292884 13 8 0 -1.980885 -2.239761 -0.267284 14 1 0 3.435809 -1.011180 0.453413 15 1 0 2.264297 -1.185746 1.832241 16 1 0 0.350660 -1.098757 -1.940591 17 1 0 2.159028 -1.127712 -2.100318 18 1 0 0.715623 2.132397 0.130965 19 1 0 0.744741 -2.133977 0.196123 20 1 0 -0.263985 -1.341820 1.943009 21 1 0 -0.318211 1.404343 1.923218 22 1 0 2.405055 0.994289 -1.982830 23 1 0 0.604218 1.212689 -2.098357 24 1 0 2.085907 1.138886 1.881211 25 1 0 3.398371 1.112745 0.628678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1494910 0.7155379 0.5881867 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.9767719662 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007027 0.000936 0.001592 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.691980359636E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 0.000871965 0.000167328 0.000299629 2 6 0.000462351 0.000559585 0.000427687 3 6 -0.000457637 0.000103253 0.000079844 4 6 -0.001018092 -0.000440592 -0.000274289 5 6 -0.000062772 -0.000023271 -0.000530517 6 6 0.000057121 -0.000152172 -0.000062795 7 6 0.000120140 -0.000257449 0.000280477 8 6 0.000284278 -0.000070819 -0.000414791 9 6 -0.000010415 0.000012787 0.000426750 10 8 -0.000079114 0.000272870 -0.000108874 11 6 -0.000197401 -0.000135608 0.000172014 12 8 0.000060627 -0.000117856 -0.000073243 13 8 -0.000005685 0.000080786 0.000017675 14 1 -0.000011443 -0.000021925 0.000043180 15 1 0.000248769 0.000011867 0.000045147 16 1 0.000096834 -0.000157418 0.000043684 17 1 0.000040515 0.000091344 0.000063072 18 1 0.000174723 0.000000446 -0.000081378 19 1 0.000131850 -0.000140725 -0.000387052 20 1 -0.000546417 0.000162058 0.000010603 21 1 -0.000250739 -0.000002847 0.000009563 22 1 -0.000054840 0.000003646 0.000027205 23 1 -0.000007043 0.000068537 0.000004704 24 1 0.000127193 0.000046025 0.000015302 25 1 0.000025234 -0.000059850 -0.000033599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018092 RMS 0.000258368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659798 RMS 0.000152742 Search for a saddle point. Step number 50 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 34 46 47 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02385 0.00035 0.00154 0.00450 0.00625 Eigenvalues --- 0.00760 0.01131 0.01327 0.01526 0.01787 Eigenvalues --- 0.02298 0.02670 0.02977 0.03046 0.03276 Eigenvalues --- 0.03603 0.03721 0.03795 0.03928 0.04058 Eigenvalues --- 0.04106 0.04207 0.04297 0.04592 0.04920 Eigenvalues --- 0.05375 0.05547 0.06175 0.06708 0.07062 Eigenvalues --- 0.07254 0.07732 0.07930 0.08449 0.09226 Eigenvalues --- 0.09498 0.11247 0.11681 0.13123 0.15371 Eigenvalues --- 0.15630 0.16419 0.20685 0.23305 0.27897 Eigenvalues --- 0.31364 0.34917 0.35763 0.36430 0.36799 Eigenvalues --- 0.37429 0.37660 0.37962 0.38040 0.38050 Eigenvalues --- 0.38402 0.39484 0.39836 0.40681 0.42567 Eigenvalues --- 0.43566 0.44590 0.45813 0.49994 0.50581 Eigenvalues --- 0.70831 0.95776 1.29143 1.32017 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D9 D27 1 0.53502 0.51846 0.17879 0.17067 -0.14452 D3 D63 D21 D24 A24 1 0.13926 -0.13753 -0.13108 -0.12329 -0.11956 RFO step: Lambda0=1.740432398D-06 Lambda=-6.83603643D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02378354 RMS(Int)= 0.00039458 Iteration 2 RMS(Cart)= 0.00049320 RMS(Int)= 0.00011325 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71931 0.00049 0.00000 0.00291 0.00283 2.72215 R2 3.00105 -0.00001 0.00000 -0.00086 -0.00093 3.00012 R3 2.12615 0.00001 0.00000 0.00014 0.00014 2.12629 R4 2.11499 -0.00014 0.00000 -0.00043 -0.00043 2.11456 R5 2.72400 -0.00009 0.00000 0.00011 0.00006 2.72406 R6 2.99407 -0.00033 0.00000 0.00060 0.00063 2.99470 R7 2.11809 -0.00002 0.00000 -0.00117 -0.00117 2.11692 R8 2.12577 0.00000 0.00000 0.00028 0.00028 2.12605 R9 5.08590 0.00046 0.00000 -0.03428 -0.03419 5.05171 R10 2.72219 -0.00023 0.00000 0.00002 0.00010 2.72229 R11 2.72311 -0.00027 0.00000 -0.00145 -0.00143 2.72169 R12 2.07069 -0.00007 0.00000 -0.00016 -0.00016 2.07053 R13 5.03141 0.00066 0.00000 -0.01009 -0.01016 5.02126 R14 2.07151 0.00002 0.00000 -0.00058 -0.00058 2.07093 R15 2.56759 -0.00001 0.00000 0.00090 0.00100 2.56859 R16 2.82193 -0.00036 0.00000 -0.00304 -0.00303 2.81890 R17 2.05916 -0.00002 0.00000 -0.00002 -0.00002 2.05914 R18 2.82001 -0.00010 0.00000 -0.00129 -0.00127 2.81875 R19 2.05916 -0.00001 0.00000 -0.00008 -0.00008 2.05907 R20 2.12626 -0.00005 0.00000 -0.00003 -0.00003 2.12622 R21 2.11491 0.00002 0.00000 0.00051 0.00051 2.11542 R22 2.11537 -0.00006 0.00000 -0.00018 -0.00018 2.11519 R23 2.12572 0.00000 0.00000 0.00056 0.00056 2.12628 R24 2.66380 0.00010 0.00000 0.00108 0.00103 2.66483 R25 2.30305 -0.00008 0.00000 0.00017 0.00017 2.30322 R26 2.66547 -0.00019 0.00000 -0.00075 -0.00080 2.66467 R27 2.30272 -0.00005 0.00000 0.00028 0.00028 2.30301 A1 1.96027 -0.00014 0.00000 -0.00066 -0.00098 1.95930 A2 1.93268 0.00003 0.00000 -0.00205 -0.00199 1.93069 A3 1.95769 0.00012 0.00000 0.00007 0.00016 1.95785 A4 1.81404 0.00014 0.00000 0.00052 0.00061 1.81465 A5 1.90452 -0.00006 0.00000 0.00263 0.00275 1.90727 A6 1.88803 -0.00009 0.00000 -0.00044 -0.00049 1.88754 A7 1.96243 0.00020 0.00000 0.00154 0.00079 1.96322 A8 1.94691 -0.00010 0.00000 0.00239 0.00262 1.94953 A9 1.93793 -0.00002 0.00000 -0.00340 -0.00322 1.93471 A10 1.91447 -0.00007 0.00000 -0.00251 -0.00227 1.91219 A11 1.81300 -0.00001 0.00000 0.00074 0.00098 1.81398 A12 1.88311 0.00002 0.00000 0.00106 0.00095 1.88406 A13 1.95466 -0.00004 0.00000 -0.00533 -0.00547 1.94919 A14 1.64958 0.00037 0.00000 0.00421 0.00434 1.65392 A15 1.05755 0.00001 0.00000 0.01347 0.01348 1.07103 A16 2.07657 -0.00035 0.00000 0.00078 0.00065 2.07723 A17 2.09143 0.00006 0.00000 -0.00185 -0.00177 2.08966 A18 2.11348 0.00030 0.00000 0.00190 0.00184 2.11532 A19 2.08854 -0.00053 0.00000 -0.01026 -0.01029 2.07824 A20 1.69798 0.00041 0.00000 -0.01684 -0.01661 1.68137 A21 2.10731 0.00050 0.00000 0.00994 0.00995 2.11726 A22 1.88965 -0.00003 0.00000 0.02828 0.02806 1.91771 A23 2.08646 0.00004 0.00000 0.00051 0.00053 2.08699 A24 1.07997 0.00004 0.00000 -0.00135 -0.00112 1.07886 A25 1.83767 -0.00013 0.00000 -0.00352 -0.00367 1.83400 A26 1.60437 0.00002 0.00000 0.00307 0.00311 1.60748 A27 1.36666 0.00021 0.00000 0.00330 0.00337 1.37003 A28 1.88151 0.00004 0.00000 0.00032 0.00030 1.88181 A29 2.26112 -0.00006 0.00000 -0.00115 -0.00109 2.26003 A30 2.13791 0.00001 0.00000 0.00059 0.00055 2.13846 A31 1.80313 0.00012 0.00000 0.00618 0.00611 1.80924 A32 1.62859 -0.00003 0.00000 0.00780 0.00781 1.63640 A33 1.37868 0.00004 0.00000 -0.00481 -0.00477 1.37392 A34 1.88325 -0.00005 0.00000 -0.00062 -0.00069 1.88256 A35 2.26148 0.00001 0.00000 -0.00190 -0.00184 2.25964 A36 2.13567 0.00003 0.00000 0.00190 0.00186 2.13752 A37 1.95496 0.00008 0.00000 0.00420 0.00359 1.95855 A38 1.82127 0.00004 0.00000 -0.00258 -0.00240 1.81887 A39 1.90151 -0.00005 0.00000 0.00331 0.00353 1.90504 A40 1.93004 -0.00008 0.00000 -0.00165 -0.00150 1.92854 A41 1.96174 -0.00002 0.00000 -0.00226 -0.00210 1.95964 A42 1.88799 0.00002 0.00000 -0.00113 -0.00122 1.88678 A43 1.95740 0.00021 0.00000 0.00379 0.00357 1.96098 A44 1.91222 -0.00012 0.00000 -0.00035 -0.00026 1.91196 A45 1.81257 0.00000 0.00000 -0.00074 -0.00069 1.81188 A46 1.95514 0.00000 0.00000 -0.00110 -0.00104 1.95410 A47 1.93691 -0.00011 0.00000 -0.00179 -0.00174 1.93517 A48 1.88305 0.00002 0.00000 0.00011 0.00008 1.88313 A49 1.89238 0.00003 0.00000 0.00048 0.00052 1.89290 A50 2.35329 -0.00001 0.00000 0.00025 0.00023 2.35353 A51 2.03750 -0.00002 0.00000 -0.00073 -0.00075 2.03675 A52 1.87589 -0.00007 0.00000 -0.00096 -0.00098 1.87491 A53 1.89174 0.00005 0.00000 0.00078 0.00083 1.89257 A54 2.35343 0.00012 0.00000 0.00158 0.00155 2.35498 A55 2.03802 -0.00017 0.00000 -0.00236 -0.00239 2.03564 D1 0.83257 0.00024 0.00000 -0.00139 -0.00146 0.83110 D2 -1.18996 0.00021 0.00000 -0.02001 -0.02001 -1.20997 D3 -2.26372 0.00000 0.00000 -0.00644 -0.00643 -2.27015 D4 -1.18688 0.00013 0.00000 -0.00033 -0.00035 -1.18724 D5 3.07377 0.00010 0.00000 -0.01895 -0.01890 3.05487 D6 2.00001 -0.00011 0.00000 -0.00538 -0.00532 1.99469 D7 2.98521 0.00014 0.00000 0.00163 0.00155 2.98676 D8 0.96268 0.00011 0.00000 -0.01699 -0.01700 0.94568 D9 -0.11108 -0.00010 0.00000 -0.00342 -0.00342 -0.11450 D10 -0.10213 -0.00006 0.00000 0.02945 0.02946 -0.07267 D11 2.08040 -0.00001 0.00000 0.03049 0.03049 2.11089 D12 -2.19477 -0.00004 0.00000 0.03009 0.03011 -2.16466 D13 1.98784 -0.00001 0.00000 0.02696 0.02694 2.01478 D14 -2.11282 0.00004 0.00000 0.02801 0.02797 -2.08485 D15 -0.10481 0.00001 0.00000 0.02760 0.02760 -0.07722 D16 -2.28427 -0.00007 0.00000 0.02787 0.02789 -2.25638 D17 -0.10174 -0.00002 0.00000 0.02892 0.02893 -0.07282 D18 1.90627 -0.00005 0.00000 0.02851 0.02855 1.93482 D19 -0.70247 -0.00031 0.00000 -0.04798 -0.04791 -0.75038 D20 1.21710 -0.00010 0.00000 -0.05472 -0.05479 1.16231 D21 2.39437 -0.00006 0.00000 -0.04274 -0.04278 2.35158 D22 -2.86166 -0.00029 0.00000 -0.04764 -0.04751 -2.90916 D23 -0.94209 -0.00008 0.00000 -0.05439 -0.05438 -0.99648 D24 0.23518 -0.00003 0.00000 -0.04240 -0.04238 0.19280 D25 1.32041 -0.00022 0.00000 -0.04829 -0.04828 1.27212 D26 -3.04322 -0.00001 0.00000 -0.05503 -0.05516 -3.09837 D27 -1.86595 0.00003 0.00000 -0.04305 -0.04315 -1.90910 D28 -0.14291 0.00007 0.00000 0.06288 0.06289 -0.08002 D29 1.94554 0.00005 0.00000 0.06152 0.06150 2.00704 D30 -2.32431 0.00008 0.00000 0.06041 0.06046 -2.26385 D31 2.03422 0.00003 0.00000 0.06521 0.06516 2.09938 D32 -2.16051 0.00001 0.00000 0.06386 0.06377 -2.09674 D33 -0.14717 0.00003 0.00000 0.06275 0.06273 -0.08445 D34 -2.23967 0.00001 0.00000 0.06570 0.06575 -2.17393 D35 -0.15122 -0.00001 0.00000 0.06435 0.06435 -0.08687 D36 1.86212 0.00001 0.00000 0.06324 0.06332 1.92543 D37 1.02998 -0.00012 0.00000 0.01251 0.01234 1.04231 D38 -0.87723 -0.00007 0.00000 0.01016 0.00998 -0.86725 D39 -3.01253 -0.00011 0.00000 0.00947 0.00935 -3.00317 D40 -1.13042 0.00009 0.00000 0.01131 0.01127 -1.11915 D41 -3.03762 0.00014 0.00000 0.00895 0.00891 -3.02871 D42 1.11026 0.00010 0.00000 0.00826 0.00829 1.11855 D43 2.99941 -0.00003 0.00000 0.01542 0.01536 3.01477 D44 1.09221 0.00002 0.00000 0.01306 0.01300 1.10521 D45 -1.04309 -0.00002 0.00000 0.01237 0.01237 -1.03072 D46 -1.02109 0.00001 0.00000 -0.03809 -0.03811 -1.05921 D47 -3.04459 -0.00005 0.00000 -0.03642 -0.03638 -3.08097 D48 1.12663 -0.00001 0.00000 -0.03226 -0.03233 1.09429 D49 0.87620 0.00024 0.00000 -0.03600 -0.03604 0.84016 D50 -1.14729 0.00019 0.00000 -0.03433 -0.03430 -1.18160 D51 3.02392 0.00023 0.00000 -0.03017 -0.03025 2.99366 D52 -2.20336 0.00000 0.00000 -0.05106 -0.05104 -2.25439 D53 2.05634 -0.00006 0.00000 -0.04939 -0.04930 2.00703 D54 -0.05564 -0.00002 0.00000 -0.04523 -0.04525 -0.10089 D55 1.31858 -0.00015 0.00000 -0.01698 -0.01703 1.30154 D56 -0.84012 -0.00014 0.00000 -0.01856 -0.01861 -0.85873 D57 -2.94607 -0.00009 0.00000 -0.01670 -0.01679 -2.96285 D58 -0.74510 -0.00022 0.00000 -0.01367 -0.01360 -0.75870 D59 -2.90380 -0.00021 0.00000 -0.01525 -0.01517 -2.91897 D60 1.27344 -0.00016 0.00000 -0.01339 -0.01335 1.26009 D61 2.33364 0.00002 0.00000 0.00145 0.00150 2.33514 D62 0.17495 0.00003 0.00000 -0.00013 -0.00008 0.17487 D63 -1.93100 0.00008 0.00000 0.00173 0.00175 -1.92925 D64 1.14233 -0.00024 0.00000 0.01423 0.01424 1.15657 D65 3.04554 -0.00020 0.00000 0.01503 0.01500 3.06054 D66 -1.09410 -0.00022 0.00000 0.01464 0.01457 -1.07953 D67 -1.03211 0.00017 0.00000 0.02314 0.02344 -1.00867 D68 0.87110 0.00020 0.00000 0.02394 0.02420 0.89530 D69 3.01465 0.00019 0.00000 0.02355 0.02377 3.03842 D70 -3.02796 0.00011 0.00000 0.03508 0.03511 -2.99284 D71 -1.12475 0.00014 0.00000 0.03588 0.03587 -1.08888 D72 1.01880 0.00012 0.00000 0.03549 0.03544 1.05424 D73 -0.01372 0.00003 0.00000 -0.00931 -0.00930 -0.02302 D74 1.69633 0.00003 0.00000 0.00122 0.00122 1.69755 D75 -1.52549 -0.00012 0.00000 -0.00768 -0.00766 -1.53316 D76 -1.70918 0.00004 0.00000 -0.01152 -0.01149 -1.72067 D77 0.00087 0.00004 0.00000 -0.00098 -0.00097 -0.00010 D78 3.06223 -0.00011 0.00000 -0.00989 -0.00985 3.05238 D79 1.51029 0.00020 0.00000 -0.00810 -0.00810 1.50218 D80 -3.06284 0.00020 0.00000 0.00244 0.00241 -3.06043 D81 -0.00148 0.00005 0.00000 -0.00646 -0.00647 -0.00795 D82 -1.86646 0.00009 0.00000 0.00267 0.00279 -1.86367 D83 1.27065 0.00013 0.00000 0.00537 0.00547 1.27612 D84 -0.00361 -0.00003 0.00000 0.00005 0.00002 -0.00359 D85 3.13351 0.00001 0.00000 0.00274 0.00269 3.13620 D86 3.06681 -0.00018 0.00000 -0.00317 -0.00316 3.06364 D87 -0.07926 -0.00014 0.00000 -0.00048 -0.00049 -0.07975 D88 1.83705 0.00008 0.00000 0.01081 0.01075 1.84780 D89 -1.30478 0.00007 0.00000 0.01432 0.01427 -1.29051 D90 0.00213 -0.00003 0.00000 0.00161 0.00162 0.00375 D91 -3.13969 -0.00004 0.00000 0.00512 0.00513 -3.13456 D92 -3.06625 0.00011 0.00000 0.00994 0.00994 -3.05631 D93 0.07511 0.00010 0.00000 0.01344 0.01346 0.08857 D94 0.00488 0.00001 0.00000 0.00096 0.00099 0.00587 D95 -3.13316 -0.00002 0.00000 -0.00118 -0.00113 -3.13429 D96 -0.00436 0.00001 0.00000 -0.00155 -0.00157 -0.00593 D97 3.13742 0.00002 0.00000 -0.00433 -0.00436 3.13306 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.146619 0.001800 NO RMS Displacement 0.023728 0.001200 NO Predicted change in Energy=-3.645086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396938 -0.539700 2.385455 2 6 0 2.951143 -0.946365 -0.001716 3 6 0 2.479688 1.395146 0.778063 4 6 0 2.139488 -1.239471 1.152948 5 6 0 -0.319563 -0.300227 0.790650 6 6 0 -0.160464 1.031406 0.569359 7 6 0 3.203370 0.607190 -0.186645 8 6 0 2.541630 1.026393 2.168932 9 6 0 -0.439937 -0.972212 -0.535665 10 8 0 -0.350958 0.010086 -1.543506 11 6 0 -0.173695 1.254943 -0.905352 12 8 0 -0.066738 2.229578 -1.629142 13 8 0 -0.588503 -2.124086 -0.905283 14 1 0 3.390001 -0.847345 2.815824 15 1 0 1.608158 -0.734973 3.154740 16 1 0 2.505683 -1.368197 -0.939018 17 1 0 3.984129 -1.376488 0.115298 18 1 0 1.859371 2.232665 0.440012 19 1 0 1.317704 -1.959465 1.067790 20 1 0 -0.428877 -0.838061 1.731989 21 1 0 -0.114247 1.851772 1.284988 22 1 0 4.312568 0.726341 -0.040213 23 1 0 2.958536 0.896144 -1.240064 24 1 0 1.770476 1.561583 2.778639 25 1 0 3.552062 1.265312 2.602487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.484171 0.000000 3 C 2.516781 2.512569 0.000000 4 C 1.440498 1.441508 2.682813 0.000000 5 C 3.159134 3.426785 3.272652 2.657135 0.000000 6 C 3.508117 3.730926 2.673250 3.284393 1.359238 7 C 2.929401 1.584724 1.440573 2.517244 3.766904 8 C 1.587597 2.961619 1.440254 2.515568 3.441802 9 C 4.094859 3.432958 3.981768 3.094556 1.491699 10 O 4.825964 3.767730 3.914158 3.877445 2.354902 11 C 4.545141 3.927713 3.145470 3.976118 2.305700 12 O 5.464027 4.673622 3.602110 4.964047 3.509876 13 O 4.717213 3.838301 4.963108 3.529985 2.504991 14 H 1.125184 2.853232 3.163844 2.117240 4.261635 15 H 1.118975 3.436788 3.308409 2.131666 3.081238 16 H 3.427879 1.120228 3.253476 2.127673 3.480564 17 H 2.893614 1.125059 3.222507 2.120894 4.487337 18 H 3.429246 3.390180 1.095677 3.555625 3.359500 19 H 2.217368 2.199623 3.561961 1.095888 2.347449 20 H 2.915693 3.800263 3.789056 2.663253 1.089649 21 H 3.638161 4.345319 2.682160 3.827864 2.217572 22 H 3.340115 2.157059 2.115733 3.163911 4.816722 23 H 3.939724 2.220000 2.133338 3.310317 4.037454 24 H 2.227652 3.926086 2.129082 3.259593 3.433176 25 H 2.153946 3.469077 2.120228 3.220322 4.552268 6 7 8 9 10 6 C 0.000000 7 C 3.473742 0.000000 8 C 3.140059 2.482413 0.000000 9 C 2.305140 3.986228 4.494331 0.000000 10 O 2.354481 3.851084 4.814783 1.410167 0.000000 11 C 1.491616 3.512932 4.108095 2.273274 1.410082 12 O 2.505556 3.925117 4.761996 3.403885 2.239254 13 O 3.509261 4.728066 5.401300 1.218811 2.240189 14 H 4.602403 3.341456 2.156176 5.090825 5.808074 15 H 3.596152 3.938396 2.223870 4.227299 5.144586 16 H 3.891226 2.225979 3.923608 2.999363 3.228850 17 H 4.814746 2.153075 3.474485 4.489939 4.844295 18 H 2.353612 2.200272 2.215792 4.063250 3.709414 19 H 3.373236 3.423020 3.409670 2.575856 3.671843 20 H 2.217806 4.354667 3.534264 2.271645 3.384419 21 H 1.089615 3.836831 2.918269 3.375758 3.383521 22 H 4.524673 1.125149 2.847204 5.071180 4.951908 23 H 3.608389 1.119432 3.436863 3.941644 3.439466 24 H 2.981700 3.428842 1.119308 4.721298 5.058513 25 H 4.239242 2.886862 1.125178 5.548926 5.830816 11 12 13 14 15 11 C 0.000000 12 O 1.218698 0.000000 13 O 3.404394 4.444165 0.000000 14 H 5.564773 6.416715 5.595105 0.000000 15 H 4.859950 5.871914 4.820657 1.817267 0.000000 16 H 3.749808 4.476338 3.185356 3.892575 4.238558 17 H 5.025301 5.697043 4.744413 2.815283 3.910880 18 H 2.626652 2.826890 5.175247 4.180164 4.029855 19 H 4.055857 5.170900 2.748407 2.930333 2.437027 20 H 3.376589 4.564949 2.938459 3.969712 2.486837 21 H 2.270975 2.938903 4.563951 4.680646 3.626831 22 H 4.599396 4.895175 5.735310 3.388888 4.433622 23 H 3.170433 3.328921 4.670691 4.435780 4.878357 24 H 4.176795 4.821837 5.720159 2.902960 2.332803 25 H 5.117256 5.650860 6.398184 2.129577 2.843394 16 17 18 19 20 16 H 0.000000 17 H 1.815889 0.000000 18 H 3.909686 4.200716 0.000000 19 H 2.405862 2.890835 4.273343 0.000000 20 H 4.003369 4.730562 4.041614 2.179277 0.000000 21 H 4.709399 5.346636 2.180421 4.077154 2.744814 22 H 2.908568 2.133997 2.918527 4.172581 5.298052 23 H 2.328721 2.837904 2.411868 4.021570 4.828575 24 H 4.790105 4.541574 2.434631 3.940784 3.419199 25 H 4.535696 3.654025 2.911576 4.212700 4.585829 21 22 23 24 25 21 H 0.000000 22 H 4.755991 0.000000 23 H 4.090368 1.817107 0.000000 24 H 2.422268 3.886617 4.243144 0.000000 25 H 3.939742 2.802271 3.905606 1.814623 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367351 -0.803098 0.800109 2 6 0 1.345184 -0.768812 -1.463761 3 6 0 1.433394 1.348107 -0.113253 4 6 0 1.413684 -1.334504 -0.139659 5 6 0 -0.758251 -0.670903 1.239723 6 6 0 -0.777940 0.688188 1.236110 7 6 0 1.419737 0.814107 -1.451128 8 6 0 2.337481 0.783261 0.855204 9 6 0 -1.661306 -1.143427 0.150513 10 8 0 -2.215896 -0.016196 -0.490073 11 6 0 -1.693857 1.129606 0.144706 12 8 0 -2.060097 2.208465 -0.287912 13 8 0 -1.996771 -2.235229 -0.274849 14 1 0 3.418034 -1.043989 0.477502 15 1 0 2.217016 -1.211457 1.831005 16 1 0 0.421849 -1.096474 -2.006902 17 1 0 2.236261 -1.077097 -2.077519 18 1 0 0.729924 2.141673 0.162231 19 1 0 0.717452 -2.131615 0.144672 20 1 0 -0.263749 -1.354943 1.928846 21 1 0 -0.308848 1.389498 1.925586 22 1 0 2.385031 1.049433 -1.979132 23 1 0 0.578543 1.226267 -2.064026 24 1 0 2.097910 1.117389 1.896269 25 1 0 3.399829 1.079843 0.632761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1494254 0.7156170 0.5881606 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.9732209411 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004523 0.001348 0.001091 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.694816692550E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 0.000196656 -0.000381061 -0.000303605 2 6 0.000202741 0.000460704 -0.000194224 3 6 -0.000660719 0.000095583 -0.000668043 4 6 -0.000239268 0.000571568 0.000049498 5 6 0.000307852 0.000138037 0.000209582 6 6 0.000028744 0.000048849 0.000346519 7 6 0.000247484 -0.000640635 0.000150660 8 6 0.000412951 -0.000124107 0.000722920 9 6 -0.000312530 -0.000434830 -0.000636000 10 8 -0.000126164 -0.000307447 0.000262237 11 6 0.000171953 0.000334036 -0.000502993 12 8 -0.000010491 0.000192612 0.000144215 13 8 0.000034743 -0.000004536 0.000001709 14 1 -0.000095139 -0.000030424 0.000108645 15 1 0.000141476 0.000155012 0.000078453 16 1 0.000125588 0.000009564 -0.000108737 17 1 -0.000032855 -0.000020326 0.000043965 18 1 -0.000025846 0.000006350 -0.000070719 19 1 0.000291152 -0.000198149 0.000226701 20 1 -0.000531735 0.000106052 0.000026218 21 1 -0.000221064 0.000067071 -0.000024654 22 1 0.000083660 -0.000030850 -0.000081318 23 1 -0.000019126 0.000004229 0.000063069 24 1 0.000051928 -0.000023600 0.000178081 25 1 -0.000021990 0.000006297 -0.000022178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722920 RMS 0.000266860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730563 RMS 0.000137685 Search for a saddle point. Step number 51 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 46 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02393 0.00021 0.00160 0.00505 0.00603 Eigenvalues --- 0.00769 0.01128 0.01314 0.01529 0.01790 Eigenvalues --- 0.02298 0.02667 0.02971 0.03053 0.03288 Eigenvalues --- 0.03604 0.03725 0.03795 0.03937 0.04058 Eigenvalues --- 0.04107 0.04208 0.04302 0.04591 0.04929 Eigenvalues --- 0.05371 0.05545 0.06178 0.06713 0.07048 Eigenvalues --- 0.07255 0.07735 0.07947 0.08450 0.09232 Eigenvalues --- 0.09501 0.11246 0.11705 0.13139 0.15398 Eigenvalues --- 0.15672 0.16483 0.20720 0.23199 0.27916 Eigenvalues --- 0.31367 0.35006 0.35709 0.36419 0.36807 Eigenvalues --- 0.37430 0.37661 0.37931 0.38038 0.38050 Eigenvalues --- 0.38393 0.39489 0.39839 0.40679 0.42570 Eigenvalues --- 0.43596 0.44657 0.45826 0.50002 0.50619 Eigenvalues --- 0.70830 0.95928 1.29143 1.32019 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D9 D27 1 0.53162 0.52219 0.17900 0.16990 -0.14264 D63 D3 D21 D24 D52 1 -0.14120 0.13921 -0.12807 -0.12177 0.12047 RFO step: Lambda0=4.117156151D-09 Lambda=-3.86687673D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02135871 RMS(Int)= 0.00026158 Iteration 2 RMS(Cart)= 0.00031750 RMS(Int)= 0.00006272 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72215 -0.00009 0.00000 -0.00082 -0.00083 2.72132 R2 3.00012 -0.00011 0.00000 -0.00197 -0.00199 2.99813 R3 2.12629 -0.00003 0.00000 0.00008 0.00008 2.12637 R4 2.11456 -0.00007 0.00000 0.00045 0.00045 2.11501 R5 2.72406 0.00024 0.00000 -0.00072 -0.00071 2.72334 R6 2.99470 -0.00058 0.00000 -0.00112 -0.00110 2.99360 R7 2.11692 0.00004 0.00000 -0.00069 -0.00069 2.11623 R8 2.12605 -0.00002 0.00000 0.00035 0.00035 2.12640 R9 5.05171 0.00011 0.00000 -0.00816 -0.00816 5.04355 R10 2.72229 0.00022 0.00000 0.00178 0.00179 2.72408 R11 2.72169 0.00073 0.00000 0.00058 0.00058 2.72226 R12 2.07053 0.00004 0.00000 0.00021 0.00021 2.07074 R13 5.02126 0.00056 0.00000 0.01610 0.01610 5.03735 R14 2.07093 -0.00011 0.00000 -0.00015 -0.00015 2.07078 R15 2.56859 0.00014 0.00000 -0.00105 -0.00106 2.56753 R16 2.81890 0.00058 0.00000 0.00215 0.00214 2.82104 R17 2.05914 0.00002 0.00000 0.00027 0.00027 2.05941 R18 2.81875 0.00028 0.00000 0.00175 0.00176 2.82050 R19 2.05907 0.00002 0.00000 0.00014 0.00014 2.05921 R20 2.12622 0.00007 0.00000 0.00022 0.00022 2.12645 R21 2.11542 -0.00005 0.00000 0.00045 0.00045 2.11587 R22 2.11519 0.00005 0.00000 0.00013 0.00013 2.11532 R23 2.12628 -0.00003 0.00000 -0.00018 -0.00018 2.12610 R24 2.66483 -0.00004 0.00000 -0.00013 -0.00013 2.66470 R25 2.30322 0.00000 0.00000 -0.00039 -0.00039 2.30283 R26 2.66467 0.00035 0.00000 -0.00030 -0.00030 2.66437 R27 2.30301 0.00007 0.00000 0.00001 0.00001 2.30301 A1 1.95930 0.00007 0.00000 0.00194 0.00167 1.96097 A2 1.93069 -0.00004 0.00000 0.00028 0.00034 1.93103 A3 1.95785 0.00015 0.00000 -0.00055 -0.00048 1.95738 A4 1.81465 0.00004 0.00000 0.00052 0.00058 1.81523 A5 1.90727 -0.00018 0.00000 -0.00034 -0.00023 1.90703 A6 1.88754 -0.00006 0.00000 -0.00191 -0.00195 1.88559 A7 1.96322 0.00004 0.00000 -0.00207 -0.00241 1.96081 A8 1.94953 0.00010 0.00000 0.00595 0.00607 1.95560 A9 1.93471 -0.00007 0.00000 -0.00375 -0.00368 1.93103 A10 1.91219 -0.00010 0.00000 -0.00198 -0.00185 1.91034 A11 1.81398 0.00004 0.00000 0.00196 0.00204 1.81602 A12 1.88406 -0.00002 0.00000 -0.00045 -0.00049 1.88357 A13 1.94919 0.00000 0.00000 -0.00715 -0.00719 1.94200 A14 1.65392 0.00028 0.00000 0.00694 0.00699 1.66092 A15 1.07103 -0.00009 0.00000 0.00170 0.00170 1.07273 A16 2.07723 -0.00022 0.00000 0.00108 0.00099 2.07821 A17 2.08966 0.00006 0.00000 -0.00093 -0.00087 2.08879 A18 2.11532 0.00017 0.00000 -0.00003 0.00000 2.11532 A19 2.07824 -0.00007 0.00000 0.00112 0.00103 2.07927 A20 1.68137 0.00028 0.00000 -0.00924 -0.00919 1.67218 A21 2.11726 0.00005 0.00000 -0.00331 -0.00327 2.11399 A22 1.91771 -0.00010 0.00000 0.01151 0.01148 1.92919 A23 2.08699 0.00003 0.00000 0.00228 0.00232 2.08931 A24 1.07886 0.00003 0.00000 -0.00031 -0.00032 1.07854 A25 1.83400 -0.00011 0.00000 -0.00913 -0.00920 1.82480 A26 1.60748 0.00007 0.00000 0.01274 0.01277 1.62025 A27 1.37003 0.00020 0.00000 0.00025 0.00027 1.37030 A28 1.88181 0.00004 0.00000 0.00040 0.00042 1.88223 A29 2.26003 -0.00008 0.00000 -0.00099 -0.00099 2.25905 A30 2.13846 0.00002 0.00000 0.00034 0.00031 2.13878 A31 1.80924 0.00002 0.00000 0.00852 0.00846 1.81771 A32 1.63640 -0.00007 0.00000 -0.00312 -0.00308 1.63331 A33 1.37392 0.00009 0.00000 -0.00582 -0.00581 1.36811 A34 1.88256 0.00005 0.00000 0.00024 0.00022 1.88278 A35 2.25964 0.00000 0.00000 0.00091 0.00095 2.26058 A36 2.13752 -0.00006 0.00000 -0.00108 -0.00110 2.13643 A37 1.95855 0.00007 0.00000 0.00293 0.00260 1.96116 A38 1.81887 -0.00001 0.00000 -0.00070 -0.00064 1.81823 A39 1.90504 -0.00004 0.00000 0.00166 0.00181 1.90684 A40 1.92854 0.00004 0.00000 0.00212 0.00220 1.93074 A41 1.95964 -0.00005 0.00000 -0.00385 -0.00377 1.95587 A42 1.88678 -0.00001 0.00000 -0.00207 -0.00211 1.88466 A43 1.96098 -0.00018 0.00000 -0.00088 -0.00116 1.95982 A44 1.91196 -0.00005 0.00000 -0.00242 -0.00232 1.90964 A45 1.81188 0.00010 0.00000 0.00274 0.00282 1.81470 A46 1.95410 0.00017 0.00000 0.00114 0.00122 1.95533 A47 1.93517 0.00001 0.00000 -0.00081 -0.00075 1.93442 A48 1.88313 -0.00007 0.00000 0.00033 0.00029 1.88342 A49 1.89290 -0.00019 0.00000 -0.00118 -0.00118 1.89172 A50 2.35353 0.00009 0.00000 0.00069 0.00069 2.35422 A51 2.03675 0.00010 0.00000 0.00049 0.00049 2.03725 A52 1.87491 0.00025 0.00000 0.00139 0.00139 1.87630 A53 1.89257 -0.00016 0.00000 -0.00086 -0.00085 1.89172 A54 2.35498 -0.00018 0.00000 -0.00184 -0.00184 2.35313 A55 2.03564 0.00034 0.00000 0.00269 0.00269 2.03832 D1 0.83110 0.00015 0.00000 -0.01779 -0.01785 0.81325 D2 -1.20997 0.00011 0.00000 -0.02595 -0.02595 -1.23592 D3 -2.27015 -0.00010 0.00000 -0.02043 -0.02045 -2.29060 D4 -1.18724 0.00008 0.00000 -0.01981 -0.01982 -1.20706 D5 3.05487 0.00004 0.00000 -0.02797 -0.02792 3.02695 D6 1.99469 -0.00017 0.00000 -0.02245 -0.02242 1.97227 D7 2.98676 0.00008 0.00000 -0.01719 -0.01725 2.96951 D8 0.94568 0.00004 0.00000 -0.02535 -0.02535 0.92033 D9 -0.11450 -0.00017 0.00000 -0.01982 -0.01985 -0.13434 D10 -0.07267 0.00003 0.00000 0.03970 0.03970 -0.03297 D11 2.11089 0.00009 0.00000 0.03873 0.03872 2.14961 D12 -2.16466 0.00004 0.00000 0.03944 0.03946 -2.12520 D13 2.01478 0.00005 0.00000 0.04136 0.04134 2.05611 D14 -2.08485 0.00010 0.00000 0.04039 0.04036 -2.04449 D15 -0.07722 0.00006 0.00000 0.04110 0.04110 -0.03611 D16 -2.25638 -0.00008 0.00000 0.03929 0.03929 -2.21708 D17 -0.07282 -0.00003 0.00000 0.03831 0.03831 -0.03450 D18 1.93482 -0.00007 0.00000 0.03903 0.03906 1.97387 D19 -0.75038 -0.00019 0.00000 -0.02621 -0.02617 -0.77655 D20 1.16231 0.00006 0.00000 -0.02913 -0.02911 1.13319 D21 2.35158 0.00005 0.00000 -0.02375 -0.02374 2.32785 D22 -2.90916 -0.00017 0.00000 -0.02658 -0.02653 -2.93570 D23 -0.99648 0.00008 0.00000 -0.02951 -0.02948 -1.02596 D24 0.19280 0.00007 0.00000 -0.02412 -0.02410 0.16870 D25 1.27212 -0.00016 0.00000 -0.02747 -0.02747 1.24465 D26 -3.09837 0.00008 0.00000 -0.03039 -0.03042 -3.12879 D27 -1.90910 0.00008 0.00000 -0.02501 -0.02504 -1.93414 D28 -0.08002 -0.00007 0.00000 0.04455 0.04454 -0.03549 D29 2.00704 0.00001 0.00000 0.04820 0.04816 2.05519 D30 -2.26385 -0.00002 0.00000 0.04621 0.04621 -2.21764 D31 2.09938 0.00002 0.00000 0.04932 0.04930 2.14868 D32 -2.09674 0.00010 0.00000 0.05297 0.05292 -2.04383 D33 -0.08445 0.00007 0.00000 0.05098 0.05097 -0.03348 D34 -2.17393 -0.00003 0.00000 0.04893 0.04895 -2.12497 D35 -0.08687 0.00005 0.00000 0.05258 0.05257 -0.03429 D36 1.92543 0.00002 0.00000 0.05059 0.05063 1.97606 D37 1.04231 -0.00005 0.00000 -0.00775 -0.00786 1.03445 D38 -0.86725 -0.00008 0.00000 -0.00844 -0.00852 -0.87577 D39 -3.00317 -0.00003 0.00000 -0.00823 -0.00832 -3.01149 D40 -1.11915 0.00005 0.00000 -0.01007 -0.01005 -1.12920 D41 -3.02871 0.00002 0.00000 -0.01076 -0.01071 -3.03942 D42 1.11855 0.00007 0.00000 -0.01055 -0.01051 1.10804 D43 3.01477 0.00000 0.00000 -0.00545 -0.00547 3.00929 D44 1.10521 -0.00004 0.00000 -0.00614 -0.00614 1.09907 D45 -1.03072 0.00001 0.00000 -0.00593 -0.00593 -1.03666 D46 -1.05921 -0.00005 0.00000 -0.02872 -0.02875 -1.08796 D47 -3.08097 -0.00010 0.00000 -0.03099 -0.03097 -3.11194 D48 1.09429 -0.00009 0.00000 -0.02722 -0.02726 1.06704 D49 0.84016 0.00018 0.00000 -0.02422 -0.02429 0.81587 D50 -1.18160 0.00013 0.00000 -0.02650 -0.02651 -1.20811 D51 2.99366 0.00014 0.00000 -0.02273 -0.02280 2.97087 D52 -2.25439 0.00004 0.00000 -0.02725 -0.02728 -2.28167 D53 2.00703 -0.00001 0.00000 -0.02952 -0.02949 1.97754 D54 -0.10089 0.00000 0.00000 -0.02575 -0.02578 -0.12667 D55 1.30154 -0.00004 0.00000 -0.02354 -0.02355 1.27800 D56 -0.85873 0.00003 0.00000 -0.02055 -0.02054 -0.87927 D57 -2.96285 -0.00001 0.00000 -0.02119 -0.02123 -2.98408 D58 -0.75870 -0.00014 0.00000 -0.02000 -0.01996 -0.77865 D59 -2.91897 -0.00007 0.00000 -0.01700 -0.01695 -2.93592 D60 1.26009 -0.00011 0.00000 -0.01764 -0.01764 1.24246 D61 2.33514 -0.00001 0.00000 -0.01695 -0.01695 2.31819 D62 0.17487 0.00006 0.00000 -0.01396 -0.01394 0.16093 D63 -1.92925 0.00002 0.00000 -0.01460 -0.01463 -1.94388 D64 1.15657 0.00000 0.00000 -0.00804 -0.00805 1.14851 D65 3.06054 0.00005 0.00000 -0.00503 -0.00512 3.05542 D66 -1.07953 0.00004 0.00000 -0.00749 -0.00755 -1.08708 D67 -1.00867 -0.00003 0.00000 -0.00894 -0.00880 -1.01747 D68 0.89530 0.00003 0.00000 -0.00593 -0.00586 0.88944 D69 3.03842 0.00001 0.00000 -0.00839 -0.00830 3.03012 D70 -2.99284 -0.00011 0.00000 -0.00658 -0.00654 -2.99939 D71 -1.08888 -0.00006 0.00000 -0.00358 -0.00361 -1.09248 D72 1.05424 -0.00007 0.00000 -0.00604 -0.00604 1.04820 D73 -0.02302 0.00004 0.00000 0.01118 0.01115 -0.01187 D74 1.69755 -0.00001 0.00000 0.01094 0.01092 1.70848 D75 -1.53316 -0.00008 0.00000 0.01172 0.01172 -1.52144 D76 -1.72067 0.00000 0.00000 0.00036 0.00035 -1.72032 D77 -0.00010 -0.00006 0.00000 0.00012 0.00012 0.00002 D78 3.05238 -0.00013 0.00000 0.00091 0.00092 3.05329 D79 1.50218 0.00020 0.00000 0.00385 0.00383 1.50601 D80 -3.06043 0.00015 0.00000 0.00361 0.00360 -3.05683 D81 -0.00795 0.00007 0.00000 0.00440 0.00440 -0.00356 D82 -1.86367 0.00012 0.00000 0.00476 0.00479 -1.85887 D83 1.27612 0.00010 0.00000 0.00600 0.00603 1.28215 D84 -0.00359 0.00004 0.00000 -0.00044 -0.00045 -0.00404 D85 3.13620 0.00002 0.00000 0.00080 0.00079 3.13699 D86 3.06364 -0.00015 0.00000 -0.00371 -0.00372 3.05993 D87 -0.07975 -0.00017 0.00000 -0.00247 -0.00248 -0.08223 D88 1.84780 0.00006 0.00000 0.00823 0.00819 1.85599 D89 -1.29051 -0.00003 0.00000 0.00959 0.00955 -1.28095 D90 0.00375 0.00005 0.00000 0.00024 0.00025 0.00400 D91 -3.13456 -0.00003 0.00000 0.00160 0.00162 -3.13294 D92 -3.05631 0.00012 0.00000 -0.00059 -0.00060 -3.05691 D93 0.08857 0.00003 0.00000 0.00077 0.00077 0.08933 D94 0.00587 0.00000 0.00000 0.00059 0.00060 0.00648 D95 -3.13429 0.00001 0.00000 -0.00039 -0.00038 -3.13467 D96 -0.00593 -0.00003 0.00000 -0.00052 -0.00054 -0.00646 D97 3.13306 0.00004 0.00000 -0.00161 -0.00163 3.13143 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.102911 0.001800 NO RMS Displacement 0.021349 0.001200 NO Predicted change in Energy=-2.050970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384564 -0.534214 2.388073 2 6 0 2.972544 -0.951192 0.010732 3 6 0 2.477191 1.393198 0.774829 4 6 0 2.146257 -1.239916 1.155610 5 6 0 -0.323755 -0.308670 0.784760 6 6 0 -0.158553 1.023683 0.576075 7 6 0 3.190664 0.603943 -0.197802 8 6 0 2.554840 1.027459 2.166022 9 6 0 -0.451842 -0.968077 -0.548403 10 8 0 -0.361399 0.024348 -1.546043 11 6 0 -0.175319 1.262191 -0.897196 12 8 0 -0.063995 2.244571 -1.609775 13 8 0 -0.608125 -2.115118 -0.929013 14 1 0 3.362451 -0.852558 2.844722 15 1 0 1.575845 -0.714194 3.140548 16 1 0 2.560141 -1.399307 -0.929059 17 1 0 4.012091 -1.355282 0.159814 18 1 0 1.854685 2.231395 0.442160 19 1 0 1.328022 -1.963312 1.066238 20 1 0 -0.435773 -0.853934 1.721663 21 1 0 -0.105015 1.837403 1.298856 22 1 0 4.301371 0.744124 -0.084209 23 1 0 2.913162 0.878242 -1.247285 24 1 0 1.802069 1.575839 2.787010 25 1 0 3.575840 1.251347 2.582247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.484219 0.000000 3 C 2.515164 2.515031 0.000000 4 C 1.440060 1.441131 2.681007 0.000000 5 C 3.155388 3.446380 3.277461 2.665653 0.000000 6 C 3.489674 3.744798 2.668931 3.282056 1.358678 7 C 2.938018 1.584143 1.441519 2.514424 3.761573 8 C 1.586544 2.955471 1.440559 2.515723 3.461131 9 C 4.105646 3.469774 3.988207 3.118922 1.492832 10 O 4.830069 3.806625 3.913795 3.896874 2.354774 11 C 4.535754 3.953788 3.138254 3.982997 2.306212 12 O 5.449759 4.696755 3.587310 4.967315 3.510031 13 O 4.739041 3.880597 4.972980 3.563460 2.506220 14 H 1.125226 2.862386 3.179868 2.117138 4.257624 15 H 1.119213 3.435503 3.293956 2.131134 3.053304 16 H 3.432576 1.119862 3.272338 2.131326 3.527538 17 H 2.878912 1.125243 3.207538 2.118078 4.503944 18 H 3.422855 3.400675 1.095790 3.555843 3.363764 19 H 2.214915 2.200666 3.559728 1.095808 2.354874 20 H 2.915583 3.814887 3.798876 2.671381 1.089792 21 H 3.606794 4.348206 2.672024 3.815578 2.217605 22 H 3.379419 2.156129 2.118225 3.180894 4.822372 23 H 3.935769 2.221027 2.131712 3.293727 4.001950 24 H 2.225033 3.932380 2.130263 3.272370 3.475558 25 H 2.155242 3.439162 2.119885 3.207085 4.568529 6 7 8 9 10 6 C 0.000000 7 C 3.462993 0.000000 8 C 3.144908 2.484211 0.000000 9 C 2.305987 3.982715 4.515573 0.000000 10 O 2.354400 3.843284 4.825982 1.410096 0.000000 11 C 1.492546 3.500326 4.110008 2.274251 1.409923 12 O 2.505483 3.908725 4.753556 3.405590 2.240960 13 O 3.509911 4.728505 5.427649 1.218603 2.240293 14 H 4.589609 3.377552 2.155768 5.106415 5.823644 15 H 3.550335 3.935696 2.222945 4.217147 5.124694 16 H 3.940509 2.223805 3.933033 3.066415 3.307999 17 H 4.819442 2.154343 3.438882 4.536320 4.892927 18 H 2.351517 2.200679 2.216163 4.066682 3.706081 19 H 3.372285 3.414386 3.414574 2.601052 3.691740 20 H 2.216905 4.354400 3.561020 2.272990 3.384495 21 H 1.089688 3.823991 2.912527 3.376888 3.383245 22 H 4.517195 1.125266 2.862550 5.073474 4.939277 23 H 3.575085 1.119670 3.435305 3.901357 3.397226 24 H 3.006185 3.432474 1.119379 4.761995 5.085574 25 H 4.245263 2.880307 1.125083 5.563186 5.835251 11 12 13 14 15 11 C 0.000000 12 O 1.218701 0.000000 13 O 3.405077 4.445942 0.000000 14 H 5.566860 6.416797 5.621442 0.000000 15 H 4.824526 5.831717 4.826349 1.816210 0.000000 16 H 3.816717 4.541730 3.248122 3.896673 4.242631 17 H 5.050033 5.718816 4.807212 2.807756 3.902699 18 H 2.618043 2.809260 5.180514 4.190039 4.004440 19 H 4.064354 5.177358 2.784374 2.921588 2.434024 20 H 3.377017 4.564803 2.940471 3.960779 2.465638 21 H 2.271223 2.937277 4.564969 4.652839 3.567600 22 H 4.579312 4.861596 5.743876 3.465487 4.467017 23 H 3.131884 3.295712 4.632598 4.465652 4.855651 24 H 4.193067 4.822978 5.765503 2.887080 2.328178 25 H 5.116428 5.639853 6.416198 2.130925 2.859200 16 17 18 19 20 16 H 0.000000 17 H 1.815418 0.000000 18 H 3.944605 4.195041 0.000000 19 H 2.411935 2.897504 4.273454 0.000000 20 H 4.037234 4.740698 4.050010 2.184324 0.000000 21 H 4.747942 5.333031 2.174761 4.068555 2.744351 22 H 2.887897 2.133245 2.911239 4.182647 5.315590 23 H 2.326612 2.859405 2.409485 3.992428 4.799005 24 H 4.820305 4.514180 2.435332 3.963756 3.470836 25 H 4.515184 3.585109 2.915963 4.205354 4.611492 21 22 23 24 25 21 H 0.000000 22 H 4.745984 0.000000 23 H 4.063523 1.816000 0.000000 24 H 2.433103 3.896429 4.242252 0.000000 25 H 3.941986 2.809566 3.904314 1.814797 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358470 -0.801891 0.817369 2 6 0 1.374266 -0.781152 -1.463476 3 6 0 1.433344 1.342228 -0.116945 4 6 0 1.421537 -1.338689 -0.135404 5 6 0 -0.766591 -0.676076 1.235269 6 6 0 -0.772180 0.682590 1.233511 7 6 0 1.409179 0.802574 -1.453421 8 6 0 2.347204 0.784340 0.846814 9 6 0 -1.678100 -1.138676 0.147290 10 8 0 -2.222623 -0.004304 -0.489159 11 6 0 -1.687142 1.135556 0.144768 12 8 0 -2.040907 2.219885 -0.284548 13 8 0 -2.026717 -2.226030 -0.278290 14 1 0 3.413713 -1.061345 0.525344 15 1 0 2.179183 -1.191695 1.851074 16 1 0 0.476607 -1.130817 -2.034469 17 1 0 2.290984 -1.070901 -2.048152 18 1 0 0.731718 2.137070 0.160009 19 1 0 0.724006 -2.136346 0.143864 20 1 0 -0.279234 -1.365408 1.924436 21 1 0 -0.293630 1.378904 1.921664 22 1 0 2.356924 1.060833 -2.002335 23 1 0 0.546486 1.194694 -2.049795 24 1 0 2.127027 1.135628 1.886587 25 1 0 3.408271 1.068155 0.603097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1489840 0.7129521 0.5862909 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.6843859398 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000713 0.000651 0.001865 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.696508837569E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 0.000412269 -0.000237665 0.000453380 2 6 0.000401231 0.000556117 0.000193035 3 6 -0.000080896 -0.000227780 -0.000667185 4 6 -0.000672711 -0.000375790 -0.000305266 5 6 0.000119338 -0.000658805 -0.000168645 6 6 -0.000057898 0.000574504 -0.000253457 7 6 0.000001208 0.000066634 0.000244644 8 6 0.000279295 0.000247385 0.000090869 9 6 -0.000107386 0.000384419 0.000423352 10 8 -0.000109115 -0.000014950 -0.000271843 11 6 0.000306806 0.000010508 0.000325816 12 8 -0.000120067 -0.000184095 0.000008437 13 8 0.000060942 -0.000088524 0.000005334 14 1 -0.000005580 0.000051265 0.000090015 15 1 0.000110276 -0.000017948 0.000043120 16 1 -0.000111078 -0.000033118 0.000079821 17 1 0.000051625 0.000034739 -0.000040318 18 1 0.000111834 -0.000037880 -0.000066596 19 1 0.000002186 0.000004159 -0.000170254 20 1 -0.000338176 -0.000008110 -0.000164231 21 1 -0.000320872 -0.000011814 0.000029231 22 1 -0.000062573 -0.000012923 0.000073122 23 1 -0.000007791 -0.000005652 0.000004726 24 1 0.000107707 0.000046089 0.000070877 25 1 0.000029427 -0.000060765 -0.000027986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672711 RMS 0.000238826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496684 RMS 0.000124306 Search for a saddle point. Step number 52 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 42 43 45 46 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02373 0.00003 0.00167 0.00524 0.00610 Eigenvalues --- 0.00761 0.01126 0.01308 0.01540 0.01796 Eigenvalues --- 0.02299 0.02666 0.02974 0.03050 0.03285 Eigenvalues --- 0.03602 0.03728 0.03799 0.03935 0.04059 Eigenvalues --- 0.04107 0.04205 0.04307 0.04578 0.04931 Eigenvalues --- 0.05369 0.05548 0.06176 0.06714 0.07024 Eigenvalues --- 0.07248 0.07729 0.07947 0.08450 0.09239 Eigenvalues --- 0.09503 0.11244 0.11719 0.13149 0.15419 Eigenvalues --- 0.15684 0.16525 0.20675 0.22804 0.27884 Eigenvalues --- 0.31370 0.35057 0.35482 0.36366 0.36823 Eigenvalues --- 0.37428 0.37661 0.37836 0.38037 0.38051 Eigenvalues --- 0.38372 0.39491 0.39835 0.40664 0.42561 Eigenvalues --- 0.43618 0.44718 0.45827 0.50009 0.50646 Eigenvalues --- 0.70823 0.95977 1.29144 1.32019 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D9 D63 1 0.53629 0.53616 0.17621 0.16714 -0.14533 D27 D3 D52 D62 D21 1 -0.13925 0.13794 0.12687 -0.12467 -0.12446 RFO step: Lambda0=4.037045649D-09 Lambda=-4.91512658D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05377161 RMS(Int)= 0.00158405 Iteration 2 RMS(Cart)= 0.00196676 RMS(Int)= 0.00041363 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00041362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72132 0.00050 0.00000 0.00489 0.00482 2.72613 R2 2.99813 0.00033 0.00000 0.00336 0.00325 3.00138 R3 2.12637 0.00002 0.00000 -0.00073 -0.00073 2.12564 R4 2.11501 -0.00005 0.00000 0.00020 0.00020 2.11521 R5 2.72334 0.00008 0.00000 -0.00216 -0.00217 2.72117 R6 2.99360 -0.00030 0.00000 -0.00063 -0.00055 2.99304 R7 2.11623 -0.00001 0.00000 -0.00109 -0.00109 2.11515 R8 2.12640 0.00003 0.00000 0.00001 0.00001 2.12642 R9 5.04355 0.00037 0.00000 -0.01451 -0.01449 5.02906 R10 2.72408 -0.00046 0.00000 -0.00205 -0.00198 2.72209 R11 2.72226 0.00033 0.00000 -0.00015 -0.00017 2.72209 R12 2.07074 -0.00007 0.00000 -0.00006 -0.00006 2.07069 R13 5.03735 0.00020 0.00000 0.00857 0.00857 5.04592 R14 2.07078 0.00001 0.00000 -0.00057 -0.00057 2.07021 R15 2.56753 0.00044 0.00000 0.00236 0.00243 2.56996 R16 2.82104 -0.00039 0.00000 -0.00358 -0.00358 2.81746 R17 2.05941 -0.00010 0.00000 -0.00053 -0.00053 2.05888 R18 2.82050 -0.00021 0.00000 -0.00189 -0.00187 2.81863 R19 2.05921 -0.00001 0.00000 -0.00009 -0.00009 2.05913 R20 2.12645 -0.00006 0.00000 -0.00007 -0.00007 2.12638 R21 2.11587 0.00000 0.00000 0.00073 0.00073 2.11660 R22 2.11532 -0.00001 0.00000 -0.00074 -0.00074 2.11458 R23 2.12610 0.00000 0.00000 0.00018 0.00018 2.12628 R24 2.66470 0.00006 0.00000 0.00029 0.00026 2.66496 R25 2.30283 0.00007 0.00000 0.00003 0.00003 2.30286 R26 2.66437 0.00007 0.00000 0.00014 0.00012 2.66449 R27 2.30301 -0.00016 0.00000 0.00003 0.00003 2.30304 A1 1.96097 -0.00022 0.00000 -0.00301 -0.00459 1.95638 A2 1.93103 0.00012 0.00000 0.00370 0.00413 1.93516 A3 1.95738 0.00008 0.00000 -0.00254 -0.00212 1.95526 A4 1.81523 0.00003 0.00000 -0.00085 -0.00040 1.81483 A5 1.90703 0.00007 0.00000 0.00431 0.00487 1.91191 A6 1.88559 -0.00008 0.00000 -0.00138 -0.00162 1.88397 A7 1.96081 0.00024 0.00000 -0.00011 -0.00249 1.95832 A8 1.95560 -0.00016 0.00000 0.00108 0.00179 1.95738 A9 1.93103 0.00000 0.00000 -0.00061 -0.00007 1.93096 A10 1.91034 -0.00008 0.00000 -0.00529 -0.00444 1.90591 A11 1.81602 -0.00004 0.00000 0.00273 0.00340 1.81942 A12 1.88357 0.00006 0.00000 0.00237 0.00202 1.88559 A13 1.94200 -0.00005 0.00000 -0.01750 -0.01795 1.92405 A14 1.66092 0.00023 0.00000 0.01613 0.01644 1.67736 A15 1.07273 0.00000 0.00000 0.00920 0.00939 1.08212 A16 2.07821 -0.00013 0.00000 0.00185 0.00132 2.07953 A17 2.08879 -0.00001 0.00000 -0.00280 -0.00244 2.08635 A18 2.11532 0.00015 0.00000 0.00140 0.00151 2.11683 A19 2.07927 -0.00030 0.00000 -0.00754 -0.00806 2.07121 A20 1.67218 0.00037 0.00000 -0.01157 -0.01124 1.66093 A21 2.11399 0.00029 0.00000 0.00733 0.00730 2.12129 A22 1.92919 -0.00014 0.00000 0.02729 0.02684 1.95603 A23 2.08931 0.00001 0.00000 -0.00005 0.00045 2.08976 A24 1.07854 -0.00004 0.00000 -0.01791 -0.01756 1.06098 A25 1.82480 -0.00006 0.00000 -0.01312 -0.01378 1.81103 A26 1.62025 0.00002 0.00000 0.02817 0.02848 1.64873 A27 1.37030 0.00012 0.00000 -0.00937 -0.00903 1.36127 A28 1.88223 -0.00004 0.00000 -0.00014 -0.00014 1.88209 A29 2.25905 0.00008 0.00000 0.00358 0.00358 2.26263 A30 2.13878 -0.00004 0.00000 -0.00372 -0.00371 2.13506 A31 1.81771 0.00000 0.00000 0.01292 0.01228 1.82999 A32 1.63331 -0.00010 0.00000 -0.01507 -0.01479 1.61853 A33 1.36811 0.00016 0.00000 0.00160 0.00192 1.37003 A34 1.88278 -0.00008 0.00000 -0.00156 -0.00161 1.88118 A35 2.26058 0.00001 0.00000 -0.00311 -0.00302 2.25757 A36 2.13643 0.00006 0.00000 0.00467 0.00463 2.14106 A37 1.96116 0.00006 0.00000 0.00225 -0.00006 1.96110 A38 1.81823 0.00001 0.00000 -0.00457 -0.00391 1.81432 A39 1.90684 -0.00004 0.00000 0.00587 0.00669 1.91353 A40 1.93074 -0.00003 0.00000 0.00009 0.00065 1.93139 A41 1.95587 -0.00003 0.00000 -0.00239 -0.00173 1.95414 A42 1.88466 0.00003 0.00000 -0.00144 -0.00178 1.88288 A43 1.95982 0.00008 0.00000 0.00159 0.00007 1.95989 A44 1.90964 -0.00007 0.00000 -0.00246 -0.00195 1.90769 A45 1.81470 0.00001 0.00000 -0.00072 -0.00025 1.81446 A46 1.95533 0.00004 0.00000 0.00155 0.00205 1.95738 A47 1.93442 -0.00005 0.00000 -0.00290 -0.00259 1.93183 A48 1.88342 -0.00001 0.00000 0.00280 0.00257 1.88599 A49 1.89172 0.00015 0.00000 0.00211 0.00213 1.89385 A50 2.35422 -0.00011 0.00000 -0.00226 -0.00227 2.35194 A51 2.03725 -0.00004 0.00000 0.00015 0.00014 2.03739 A52 1.87630 -0.00011 0.00000 -0.00267 -0.00268 1.87362 A53 1.89172 0.00009 0.00000 0.00225 0.00229 1.89401 A54 2.35313 0.00009 0.00000 0.00226 0.00224 2.35538 A55 2.03832 -0.00017 0.00000 -0.00451 -0.00453 2.03380 D1 0.81325 0.00003 0.00000 -0.03575 -0.03608 0.77718 D2 -1.23592 0.00007 0.00000 -0.05796 -0.05774 -1.29366 D3 -2.29060 -0.00005 0.00000 -0.02764 -0.02762 -2.31822 D4 -1.20706 0.00005 0.00000 -0.03519 -0.03537 -1.24243 D5 3.02695 0.00009 0.00000 -0.05740 -0.05703 2.96992 D6 1.97227 -0.00003 0.00000 -0.02708 -0.02691 1.94536 D7 2.96951 0.00002 0.00000 -0.03428 -0.03473 2.93477 D8 0.92033 0.00006 0.00000 -0.05649 -0.05640 0.86393 D9 -0.13434 -0.00007 0.00000 -0.02617 -0.02628 -0.16063 D10 -0.03297 -0.00004 0.00000 0.09133 0.09122 0.05825 D11 2.14961 0.00001 0.00000 0.09265 0.09248 2.24208 D12 -2.12520 -0.00002 0.00000 0.09442 0.09444 -2.03076 D13 2.05611 0.00000 0.00000 0.09368 0.09353 2.14965 D14 -2.04449 0.00006 0.00000 0.09500 0.09479 -1.94970 D15 -0.03611 0.00002 0.00000 0.09677 0.09676 0.06064 D16 -2.21708 -0.00005 0.00000 0.09356 0.09362 -2.12346 D17 -0.03450 0.00001 0.00000 0.09488 0.09487 0.06037 D18 1.97387 -0.00003 0.00000 0.09664 0.09684 2.07072 D19 -0.77655 -0.00021 0.00000 -0.07810 -0.07778 -0.85433 D20 1.13319 -0.00001 0.00000 -0.07776 -0.07783 1.05537 D21 2.32785 -0.00012 0.00000 -0.08593 -0.08592 2.24192 D22 -2.93570 -0.00015 0.00000 -0.07185 -0.07139 -3.00709 D23 -1.02596 0.00004 0.00000 -0.07150 -0.07144 -1.09739 D24 0.16870 -0.00006 0.00000 -0.07967 -0.07953 0.08916 D25 1.24465 -0.00012 0.00000 -0.07517 -0.07513 1.16952 D26 -3.12879 0.00008 0.00000 -0.07482 -0.07518 3.07922 D27 -1.93414 -0.00002 0.00000 -0.08299 -0.08327 -2.01741 D28 -0.03549 0.00004 0.00000 0.11963 0.11958 0.08409 D29 2.05519 0.00004 0.00000 0.11809 0.11792 2.17311 D30 -2.21764 0.00006 0.00000 0.11673 0.11685 -2.10079 D31 2.14868 -0.00007 0.00000 0.11697 0.11680 2.26548 D32 -2.04383 -0.00007 0.00000 0.11544 0.11514 -1.92868 D33 -0.03348 -0.00004 0.00000 0.11408 0.11407 0.08060 D34 -2.12497 -0.00006 0.00000 0.11874 0.11887 -2.00610 D35 -0.03429 -0.00006 0.00000 0.11721 0.11722 0.08292 D36 1.97606 -0.00004 0.00000 0.11584 0.11615 2.09220 D37 1.03445 -0.00006 0.00000 -0.03123 -0.03196 1.00250 D38 -0.87577 0.00005 0.00000 -0.02725 -0.02778 -0.90354 D39 -3.01149 -0.00003 0.00000 -0.03500 -0.03546 -3.04695 D40 -1.12920 -0.00002 0.00000 -0.03539 -0.03533 -1.16453 D41 -3.03942 0.00009 0.00000 -0.03141 -0.03115 -3.07057 D42 1.10804 0.00002 0.00000 -0.03916 -0.03883 1.06921 D43 3.00929 -0.00006 0.00000 -0.02527 -0.02549 2.98380 D44 1.09907 0.00005 0.00000 -0.02129 -0.02131 1.07776 D45 -1.03666 -0.00003 0.00000 -0.02904 -0.02899 -1.06565 D46 -1.08796 -0.00003 0.00000 -0.07350 -0.07344 -1.16140 D47 -3.11194 -0.00006 0.00000 -0.06926 -0.06896 3.10229 D48 1.06704 -0.00006 0.00000 -0.06587 -0.06597 1.00107 D49 0.81587 0.00015 0.00000 -0.06416 -0.06441 0.75146 D50 -1.20811 0.00013 0.00000 -0.05992 -0.05992 -1.26803 D51 2.97087 0.00012 0.00000 -0.05653 -0.05694 2.91393 D52 -2.28167 0.00000 0.00000 -0.07567 -0.07565 -2.35731 D53 1.97754 -0.00003 0.00000 -0.07143 -0.07116 1.90638 D54 -0.12667 -0.00003 0.00000 -0.06803 -0.06817 -0.19485 D55 1.27800 -0.00010 0.00000 -0.05800 -0.05826 1.21973 D56 -0.87927 -0.00010 0.00000 -0.05714 -0.05730 -0.93657 D57 -2.98408 -0.00008 0.00000 -0.05976 -0.06018 -3.04426 D58 -0.77865 -0.00015 0.00000 -0.04846 -0.04819 -0.82684 D59 -2.93592 -0.00014 0.00000 -0.04760 -0.04723 -2.98315 D60 1.24246 -0.00012 0.00000 -0.05021 -0.05011 1.19235 D61 2.31819 0.00001 0.00000 -0.03688 -0.03685 2.28134 D62 0.16093 0.00001 0.00000 -0.03602 -0.03589 0.12504 D63 -1.94388 0.00003 0.00000 -0.03863 -0.03877 -1.98265 D64 1.14851 -0.00005 0.00000 -0.03281 -0.03283 1.11569 D65 3.05542 -0.00010 0.00000 -0.02659 -0.02687 3.02855 D66 -1.08708 -0.00016 0.00000 -0.03564 -0.03602 -1.12310 D67 -1.01747 0.00014 0.00000 -0.02852 -0.02780 -1.04527 D68 0.88944 0.00010 0.00000 -0.02231 -0.02184 0.86759 D69 3.03012 0.00004 0.00000 -0.03135 -0.03100 2.99913 D70 -2.99939 0.00007 0.00000 -0.01382 -0.01347 -3.01286 D71 -1.09248 0.00003 0.00000 -0.00760 -0.00752 -1.10000 D72 1.04820 -0.00003 0.00000 -0.01665 -0.01667 1.03154 D73 -0.01187 0.00008 0.00000 0.03977 0.03978 0.02791 D74 1.70848 -0.00004 0.00000 0.02752 0.02755 1.73602 D75 -1.52144 -0.00013 0.00000 0.02781 0.02796 -1.49347 D76 -1.72032 0.00010 0.00000 0.01371 0.01369 -1.70663 D77 0.00002 -0.00003 0.00000 0.00146 0.00146 0.00148 D78 3.05329 -0.00012 0.00000 0.00176 0.00187 3.05517 D79 1.50601 0.00020 0.00000 0.01762 0.01748 1.52349 D80 -3.05683 0.00007 0.00000 0.00537 0.00524 -3.05158 D81 -0.00356 -0.00001 0.00000 0.00566 0.00566 0.00210 D82 -1.85887 0.00008 0.00000 0.00307 0.00351 -1.85537 D83 1.28215 0.00005 0.00000 0.00023 0.00059 1.28274 D84 -0.00404 0.00001 0.00000 -0.00101 -0.00109 -0.00513 D85 3.13699 -0.00002 0.00000 -0.00384 -0.00400 3.13299 D86 3.05993 -0.00008 0.00000 -0.00417 -0.00413 3.05580 D87 -0.08223 -0.00011 0.00000 -0.00700 -0.00704 -0.08927 D88 1.85599 0.00000 0.00000 0.00669 0.00623 1.86221 D89 -1.28095 -0.00009 0.00000 0.00372 0.00333 -1.27762 D90 0.00400 0.00004 0.00000 -0.00146 -0.00137 0.00263 D91 -3.13294 -0.00005 0.00000 -0.00444 -0.00427 -3.13720 D92 -3.05691 0.00012 0.00000 -0.00128 -0.00131 -3.05822 D93 0.08933 0.00003 0.00000 -0.00426 -0.00421 0.08513 D94 0.00648 0.00002 0.00000 0.00006 0.00020 0.00668 D95 -3.13467 0.00004 0.00000 0.00231 0.00252 -3.13215 D96 -0.00646 -0.00004 0.00000 0.00081 0.00067 -0.00579 D97 3.13143 0.00004 0.00000 0.00319 0.00298 3.13441 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.224967 0.001800 NO RMS Displacement 0.053779 0.001200 NO Predicted change in Energy=-3.285946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355303 -0.520145 2.400110 2 6 0 3.016943 -0.962814 0.051854 3 6 0 2.470458 1.386176 0.761208 4 6 0 2.150753 -1.241801 1.167840 5 6 0 -0.327777 -0.333382 0.765883 6 6 0 -0.158263 1.005321 0.596629 7 6 0 3.152145 0.590383 -0.227209 8 6 0 2.589947 1.030984 2.152075 9 6 0 -0.460281 -0.951251 -0.584515 10 8 0 -0.370002 0.068614 -1.554302 11 6 0 -0.179200 1.285557 -0.868216 12 8 0 -0.070758 2.286443 -1.555047 13 8 0 -0.617716 -2.087212 -0.996635 14 1 0 3.298037 -0.859270 2.911489 15 1 0 1.505529 -0.660703 3.114956 16 1 0 2.679189 -1.476804 -0.883314 17 1 0 4.068465 -1.297016 0.272756 18 1 0 1.847668 2.228801 0.440574 19 1 0 1.330562 -1.958914 1.053064 20 1 0 -0.443401 -0.908783 1.683805 21 1 0 -0.099504 1.794446 1.345729 22 1 0 4.261209 0.776996 -0.191157 23 1 0 2.798588 0.818498 -1.265232 24 1 0 1.891484 1.618854 2.799143 25 1 0 3.638585 1.208992 2.519081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479522 0.000000 3 C 2.516608 2.513878 0.000000 4 C 1.442608 1.439980 2.678399 0.000000 5 C 3.147141 3.477524 3.284360 2.670188 0.000000 6 C 3.449290 3.775218 2.661262 3.272216 1.359966 7 C 2.961594 1.583849 1.440469 2.511145 3.734893 8 C 1.588263 2.927197 1.440469 2.515385 3.506584 9 C 4.125694 3.534994 3.982935 3.157953 1.490937 10 O 4.838522 3.887798 3.894325 3.934647 2.355130 11 C 4.512894 4.014602 3.112207 3.995215 2.305063 12 O 5.422727 4.761691 3.554335 4.979732 3.509453 13 O 4.778328 3.946435 4.969030 3.614428 2.503288 14 H 1.124839 2.875282 3.217238 2.122004 4.245787 15 H 1.119320 3.429029 3.265108 2.131959 2.997715 16 H 3.435255 1.119287 3.308274 2.131128 3.615122 17 H 2.839734 1.125250 3.160970 2.117037 4.527550 18 H 3.413822 3.421215 1.095761 3.558912 3.376858 19 H 2.221415 2.199663 3.546008 1.095508 2.339854 20 H 2.914940 3.826246 3.822120 2.665850 1.089512 21 H 3.534844 4.357618 2.667031 3.783397 2.217201 22 H 3.468388 2.152717 2.117755 3.221248 4.817432 23 H 3.927238 2.226088 2.129879 3.253361 3.902103 24 H 2.224786 3.934370 2.131321 3.303289 3.587547 25 H 2.156590 3.345204 2.118025 3.169524 4.602678 6 7 8 9 10 6 C 0.000000 7 C 3.436522 0.000000 8 C 3.157963 2.484188 0.000000 9 C 2.305318 3.943846 4.552150 0.000000 10 O 2.355580 3.799860 4.839905 1.410234 0.000000 11 C 1.491556 3.462949 4.105501 2.272180 1.409989 12 O 2.505722 3.876451 4.732682 3.402400 2.237926 13 O 3.509038 4.687578 5.470523 1.218621 2.240523 14 H 4.558650 3.460376 2.156655 5.133757 5.853098 15 H 3.447580 3.930220 2.228207 4.199395 5.084436 16 H 4.049977 2.219780 3.938344 3.197148 3.483691 17 H 4.823991 2.156823 3.337280 4.622122 4.990298 18 H 2.354786 2.198182 2.216976 4.060809 3.682933 19 H 3.348377 3.384698 3.425400 2.627579 3.714989 20 H 2.219696 4.339058 3.630864 2.268780 3.383198 21 H 1.089642 3.807509 2.909676 3.375626 3.385534 22 H 4.494939 1.125232 2.889354 5.043217 4.879352 23 H 3.499200 1.120058 3.430258 3.770360 3.268921 24 H 3.070660 3.435961 1.118990 4.856479 5.144905 25 H 4.260676 2.856818 1.125176 5.576707 5.827665 11 12 13 14 15 11 C 0.000000 12 O 1.218717 0.000000 13 O 3.403580 4.442955 0.000000 14 H 5.565754 6.418273 5.666956 0.000000 15 H 4.742562 5.742759 4.842342 1.814914 0.000000 16 H 3.975078 4.709082 3.354851 3.894207 4.246135 17 H 5.100408 5.771933 4.918950 2.783539 3.879644 18 H 2.590527 2.768787 5.174133 4.212502 3.952039 19 H 4.061685 5.175809 2.830815 2.921287 2.442819 20 H 3.376054 4.564920 2.933229 3.938022 2.430651 21 H 2.273075 2.942344 4.563165 4.586622 3.425500 22 H 4.520428 4.785871 5.714577 3.637510 4.537745 23 H 3.040228 3.236047 4.492931 4.528725 4.800634 24 H 4.224729 4.822348 5.868470 2.851686 2.333470 25 H 5.104421 5.614146 6.429721 2.132526 2.898405 16 17 18 19 20 16 H 0.000000 17 H 1.816291 0.000000 18 H 4.021892 4.170310 0.000000 19 H 2.408482 2.922859 4.263743 0.000000 20 H 4.082072 4.743282 4.079100 2.155819 0.000000 21 H 4.836408 5.299092 2.190765 4.027214 2.745907 22 H 2.839275 2.133985 2.886520 4.197854 5.337667 23 H 2.329920 2.907473 2.408936 3.904307 4.710712 24 H 4.874841 4.429919 2.436556 4.020430 3.617267 25 H 4.439621 3.392764 2.927044 4.184711 4.673892 21 22 23 24 25 21 H 0.000000 22 H 4.734241 0.000000 23 H 4.021011 1.815109 0.000000 24 H 2.471291 3.907200 4.240584 0.000000 25 H 3.961416 2.814191 3.896037 1.816255 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347934 -0.770736 0.865227 2 6 0 1.445380 -0.818596 -1.443698 3 6 0 1.414677 1.335400 -0.147957 4 6 0 1.443516 -1.342457 -0.102389 5 6 0 -0.777147 -0.687112 1.227679 6 6 0 -0.763454 0.672784 1.230084 7 6 0 1.362121 0.762866 -1.468713 8 6 0 2.362415 0.816301 0.804555 9 6 0 -1.697892 -1.132608 0.142941 10 8 0 -2.231185 0.009805 -0.488923 11 6 0 -1.677268 1.139474 0.147547 12 8 0 -2.023315 2.228000 -0.277461 13 8 0 -2.059297 -2.214802 -0.285167 14 1 0 3.411191 -1.061019 0.640544 15 1 0 2.112575 -1.103474 1.907710 16 1 0 0.613974 -1.240819 -2.062806 17 1 0 2.417566 -1.052886 -1.959597 18 1 0 0.714734 2.133737 0.123019 19 1 0 0.732982 -2.129680 0.172490 20 1 0 -0.301336 -1.388206 1.912592 21 1 0 -0.270164 1.357516 1.919379 22 1 0 2.260378 1.072352 -2.071621 23 1 0 0.445828 1.082762 -2.027822 24 1 0 2.196145 1.227269 1.831979 25 1 0 3.414800 1.066524 0.494884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1511467 0.7099071 0.5842019 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4958981459 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005674 0.000678 0.000142 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.692987846901E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 -0.000698105 -0.000563200 -0.001271661 2 6 0.000276167 -0.000323482 -0.000930906 3 6 -0.000483636 0.000870763 0.000437011 4 6 0.000399737 0.000274127 0.001687792 5 6 0.000065752 0.001400905 0.000347198 6 6 -0.000221341 -0.001130761 0.000617669 7 6 0.000755006 -0.000520602 -0.000170914 8 6 0.000241546 -0.000050685 -0.000002088 9 6 0.000102650 -0.000846145 -0.000856918 10 8 -0.000120803 -0.000390180 0.000735304 11 6 0.000042360 0.000602884 -0.000907410 12 8 0.000111673 0.000526839 0.000172027 13 8 -0.000103129 -0.000251936 -0.000201156 14 1 -0.000023169 0.000082235 -0.000101153 15 1 0.000167073 0.000136778 -0.000021566 16 1 0.000046365 0.000121554 -0.000258503 17 1 -0.000032019 0.000022878 0.000073080 18 1 -0.000214756 0.000020465 0.000165806 19 1 0.000320488 -0.000121204 0.000331859 20 1 -0.000425515 0.000288294 0.000265221 21 1 -0.000233193 0.000172374 -0.000180964 22 1 0.000128538 -0.000136571 -0.000102072 23 1 -0.000083131 0.000007981 0.000051302 24 1 0.000032463 -0.000155987 0.000114702 25 1 -0.000051021 -0.000037325 0.000006340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001687792 RMS 0.000479732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241821 RMS 0.000233429 Search for a saddle point. Step number 53 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 41 43 44 45 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02266 0.00015 0.00208 0.00564 0.00661 Eigenvalues --- 0.00765 0.01149 0.01282 0.01530 0.01800 Eigenvalues --- 0.02280 0.02666 0.02984 0.03083 0.03279 Eigenvalues --- 0.03601 0.03735 0.03803 0.03935 0.04058 Eigenvalues --- 0.04100 0.04193 0.04304 0.04575 0.04945 Eigenvalues --- 0.05358 0.05551 0.06171 0.06717 0.07022 Eigenvalues --- 0.07245 0.07730 0.07965 0.08448 0.09249 Eigenvalues --- 0.09499 0.11230 0.11742 0.13169 0.15436 Eigenvalues --- 0.15735 0.16578 0.20553 0.22610 0.27842 Eigenvalues --- 0.31369 0.35166 0.35439 0.36358 0.36845 Eigenvalues --- 0.37424 0.37661 0.37797 0.38038 0.38052 Eigenvalues --- 0.38368 0.39497 0.39838 0.40662 0.42553 Eigenvalues --- 0.43656 0.44816 0.45807 0.50004 0.50622 Eigenvalues --- 0.70843 0.96026 1.29144 1.32021 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D9 D27 1 0.54152 0.53398 0.17824 0.17003 -0.14830 D63 D3 D21 D24 A24 1 -0.13982 0.13839 -0.13186 -0.12703 -0.12164 RFO step: Lambda0=1.200618039D-05 Lambda=-1.04513447D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02457741 RMS(Int)= 0.00029457 Iteration 2 RMS(Cart)= 0.00037072 RMS(Int)= 0.00007809 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72613 -0.00124 0.00000 -0.00390 -0.00393 2.72221 R2 3.00138 -0.00012 0.00000 -0.00275 -0.00277 2.99861 R3 2.12564 -0.00009 0.00000 0.00055 0.00055 2.12619 R4 2.11521 -0.00016 0.00000 -0.00019 -0.00019 2.11502 R5 2.72117 0.00089 0.00000 0.00209 0.00207 2.72324 R6 2.99304 0.00003 0.00000 0.00170 0.00170 2.99474 R7 2.11515 0.00015 0.00000 0.00038 0.00038 2.11552 R8 2.12642 -0.00002 0.00000 -0.00009 -0.00009 2.12633 R9 5.02906 0.00016 0.00000 -0.00066 -0.00063 5.02842 R10 2.72209 0.00104 0.00000 0.00218 0.00219 2.72428 R11 2.72209 -0.00010 0.00000 -0.00001 0.00001 2.72210 R12 2.07069 0.00009 0.00000 -0.00012 -0.00012 2.07057 R13 5.04592 0.00071 0.00000 0.00334 0.00332 5.04924 R14 2.07021 -0.00020 0.00000 -0.00005 -0.00005 2.07016 R15 2.56996 -0.00055 0.00000 -0.00165 -0.00163 2.56833 R16 2.81746 0.00096 0.00000 0.00289 0.00289 2.82035 R17 2.05888 0.00012 0.00000 0.00046 0.00046 2.05934 R18 2.81863 0.00043 0.00000 0.00181 0.00181 2.82044 R19 2.05913 -0.00001 0.00000 0.00013 0.00013 2.05926 R20 2.12638 0.00010 0.00000 -0.00016 -0.00016 2.12622 R21 2.11660 -0.00002 0.00000 -0.00017 -0.00017 2.11643 R22 2.11458 -0.00004 0.00000 0.00041 0.00041 2.11499 R23 2.12628 -0.00005 0.00000 -0.00010 -0.00010 2.12618 R24 2.66496 -0.00002 0.00000 -0.00001 -0.00001 2.66494 R25 2.30286 0.00032 0.00000 0.00004 0.00004 2.30290 R26 2.66449 0.00044 0.00000 0.00012 0.00013 2.66462 R27 2.30304 0.00035 0.00000 0.00002 0.00002 2.30306 A1 1.95638 0.00046 0.00000 0.00375 0.00344 1.95982 A2 1.93516 -0.00018 0.00000 -0.00242 -0.00233 1.93283 A3 1.95526 0.00004 0.00000 0.00158 0.00166 1.95692 A4 1.81483 -0.00012 0.00000 -0.00031 -0.00020 1.81463 A5 1.91191 -0.00030 0.00000 -0.00308 -0.00298 1.90892 A6 1.88397 0.00008 0.00000 0.00018 0.00013 1.88410 A7 1.95832 -0.00027 0.00000 0.00087 0.00046 1.95877 A8 1.95738 0.00028 0.00000 0.00076 0.00089 1.95828 A9 1.93096 -0.00002 0.00000 -0.00139 -0.00130 1.92966 A10 1.90591 0.00000 0.00000 0.00107 0.00120 1.90710 A11 1.81942 0.00003 0.00000 -0.00185 -0.00171 1.81771 A12 1.88559 -0.00002 0.00000 0.00036 0.00029 1.88588 A13 1.92405 0.00003 0.00000 -0.00054 -0.00064 1.92342 A14 1.67736 0.00008 0.00000 0.00185 0.00190 1.67926 A15 1.08212 -0.00007 0.00000 -0.00241 -0.00236 1.07976 A16 2.07953 -0.00024 0.00000 -0.00005 -0.00013 2.07939 A17 2.08635 0.00015 0.00000 0.00103 0.00106 2.08741 A18 2.11683 0.00008 0.00000 -0.00101 -0.00096 2.11587 A19 2.07121 0.00010 0.00000 0.00404 0.00400 2.07522 A20 1.66093 -0.00009 0.00000 0.01042 0.01046 1.67140 A21 2.12129 -0.00013 0.00000 -0.00480 -0.00493 2.11636 A22 1.95603 -0.00006 0.00000 -0.01839 -0.01849 1.93754 A23 2.08976 0.00003 0.00000 0.00109 0.00122 2.09098 A24 1.06098 0.00014 0.00000 0.01135 0.01153 1.07250 A25 1.81103 0.00010 0.00000 0.00452 0.00435 1.81538 A26 1.64873 -0.00023 0.00000 -0.01713 -0.01706 1.63167 A27 1.36127 0.00019 0.00000 0.01050 0.01060 1.37187 A28 1.88209 0.00020 0.00000 0.00041 0.00042 1.88251 A29 2.26263 -0.00028 0.00000 -0.00283 -0.00288 2.25975 A30 2.13506 0.00007 0.00000 0.00241 0.00246 2.13752 A31 1.82999 0.00002 0.00000 -0.00296 -0.00310 1.82688 A32 1.61853 -0.00019 0.00000 0.00325 0.00331 1.62184 A33 1.37003 0.00012 0.00000 0.00062 0.00068 1.37071 A34 1.88118 0.00029 0.00000 0.00119 0.00118 1.88235 A35 2.25757 -0.00008 0.00000 0.00181 0.00182 2.25939 A36 2.14106 -0.00021 0.00000 -0.00311 -0.00312 2.13794 A37 1.96110 0.00006 0.00000 0.00145 0.00107 1.96216 A38 1.81432 -0.00011 0.00000 0.00099 0.00111 1.81543 A39 1.91353 -0.00001 0.00000 -0.00355 -0.00342 1.91011 A40 1.93139 0.00016 0.00000 0.00153 0.00163 1.93302 A41 1.95414 -0.00011 0.00000 -0.00163 -0.00153 1.95261 A42 1.88288 0.00001 0.00000 0.00140 0.00134 1.88422 A43 1.95989 -0.00013 0.00000 0.00064 0.00039 1.96028 A44 1.90769 -0.00010 0.00000 -0.00011 -0.00004 1.90764 A45 1.81446 0.00005 0.00000 0.00062 0.00072 1.81517 A46 1.95738 0.00015 0.00000 -0.00095 -0.00086 1.95652 A47 1.93183 0.00007 0.00000 0.00109 0.00113 1.93297 A48 1.88599 -0.00004 0.00000 -0.00125 -0.00129 1.88470 A49 1.89385 -0.00055 0.00000 -0.00206 -0.00206 1.89179 A50 2.35194 0.00039 0.00000 0.00200 0.00200 2.35395 A51 2.03739 0.00016 0.00000 0.00006 0.00006 2.03744 A52 1.87362 0.00055 0.00000 0.00253 0.00253 1.87615 A53 1.89401 -0.00050 0.00000 -0.00208 -0.00208 1.89193 A54 2.35538 -0.00027 0.00000 -0.00216 -0.00216 2.35321 A55 2.03380 0.00076 0.00000 0.00424 0.00424 2.03803 D1 0.77718 0.00005 0.00000 0.01529 0.01525 0.79242 D2 -1.29366 0.00013 0.00000 0.02889 0.02894 -1.26472 D3 -2.31822 -0.00001 0.00000 0.00703 0.00706 -2.31116 D4 -1.24243 0.00003 0.00000 0.01489 0.01485 -1.22758 D5 2.96992 0.00011 0.00000 0.02848 0.02855 2.99847 D6 1.94536 -0.00003 0.00000 0.00662 0.00667 1.95203 D7 2.93477 0.00003 0.00000 0.01526 0.01518 2.94995 D8 0.86393 0.00012 0.00000 0.02886 0.02887 0.89281 D9 -0.16063 -0.00003 0.00000 0.00700 0.00699 -0.15363 D10 0.05825 0.00011 0.00000 -0.03801 -0.03804 0.02021 D11 2.24208 0.00013 0.00000 -0.03886 -0.03891 2.20318 D12 -2.03076 0.00007 0.00000 -0.04003 -0.04004 -2.07080 D13 2.14965 0.00006 0.00000 -0.03914 -0.03917 2.11048 D14 -1.94970 0.00008 0.00000 -0.04000 -0.04004 -1.98974 D15 0.06064 0.00001 0.00000 -0.04117 -0.04117 0.01947 D16 -2.12346 -0.00005 0.00000 -0.04045 -0.04043 -2.16390 D17 0.06037 -0.00003 0.00000 -0.04131 -0.04130 0.01907 D18 2.07072 -0.00009 0.00000 -0.04247 -0.04244 2.02828 D19 -0.85433 0.00014 0.00000 0.03212 0.03216 -0.82217 D20 1.05537 0.00005 0.00000 0.03488 0.03481 1.09017 D21 2.24192 0.00020 0.00000 0.04007 0.04005 2.28197 D22 -3.00709 0.00014 0.00000 0.02948 0.02956 -2.97753 D23 -1.09739 0.00005 0.00000 0.03223 0.03221 -1.06519 D24 0.08916 0.00019 0.00000 0.03742 0.03745 0.12661 D25 1.16952 0.00000 0.00000 0.02947 0.02948 1.19900 D26 3.07922 -0.00010 0.00000 0.03223 0.03213 3.11135 D27 -2.01741 0.00005 0.00000 0.03742 0.03737 -1.98004 D28 0.08409 -0.00019 0.00000 -0.04852 -0.04854 0.03555 D29 2.17311 -0.00004 0.00000 -0.04532 -0.04535 2.12777 D30 -2.10079 -0.00008 0.00000 -0.04478 -0.04475 -2.14554 D31 2.26548 -0.00002 0.00000 -0.04612 -0.04617 2.21931 D32 -1.92868 0.00013 0.00000 -0.04292 -0.04297 -1.97166 D33 0.08060 0.00008 0.00000 -0.04238 -0.04238 0.03822 D34 -2.00610 -0.00004 0.00000 -0.04617 -0.04617 -2.05227 D35 0.08292 0.00011 0.00000 -0.04297 -0.04297 0.03995 D36 2.09220 0.00007 0.00000 -0.04243 -0.04238 2.04983 D37 1.00250 0.00006 0.00000 0.02211 0.02200 1.02450 D38 -0.90354 -0.00019 0.00000 0.02032 0.02024 -0.88330 D39 -3.04695 0.00000 0.00000 0.02424 0.02417 -3.02278 D40 -1.16453 0.00028 0.00000 0.02141 0.02141 -1.14312 D41 -3.07057 0.00002 0.00000 0.01962 0.01965 -3.05092 D42 1.06921 0.00021 0.00000 0.02354 0.02358 1.09279 D43 2.98380 0.00021 0.00000 0.02310 0.02309 3.00689 D44 1.07776 -0.00004 0.00000 0.02132 0.02133 1.09908 D45 -1.06565 0.00015 0.00000 0.02523 0.02526 -1.04039 D46 -1.16140 0.00002 0.00000 0.02272 0.02275 -1.13865 D47 3.10229 0.00002 0.00000 0.01961 0.01967 3.12196 D48 1.00107 -0.00003 0.00000 0.01788 0.01787 1.01894 D49 0.75146 0.00000 0.00000 0.02469 0.02466 0.77612 D50 -1.26803 0.00001 0.00000 0.02158 0.02158 -1.24645 D51 2.91393 -0.00004 0.00000 0.01985 0.01978 2.93371 D52 -2.35731 0.00006 0.00000 0.02559 0.02561 -2.33171 D53 1.90638 0.00006 0.00000 0.02248 0.02252 1.92890 D54 -0.19485 0.00001 0.00000 0.02075 0.02073 -0.17412 D55 1.21973 -0.00005 0.00000 0.02198 0.02190 1.24163 D56 -0.93657 0.00008 0.00000 0.02237 0.02231 -0.91425 D57 -3.04426 -0.00002 0.00000 0.02385 0.02375 -3.02051 D58 -0.82684 -0.00004 0.00000 0.02139 0.02142 -0.80542 D59 -2.98315 0.00008 0.00000 0.02178 0.02184 -2.96131 D60 1.19235 -0.00002 0.00000 0.02326 0.02328 1.21563 D61 2.28134 -0.00009 0.00000 0.02051 0.02050 2.30184 D62 0.12504 0.00003 0.00000 0.02090 0.02092 0.14596 D63 -1.98265 -0.00007 0.00000 0.02238 0.02236 -1.96030 D64 1.11569 -0.00010 0.00000 0.01432 0.01426 1.12995 D65 3.02855 0.00006 0.00000 0.01059 0.01050 3.03906 D66 -1.12310 0.00017 0.00000 0.01608 0.01593 -1.10717 D67 -1.04527 -0.00014 0.00000 0.01098 0.01109 -1.03419 D68 0.86759 0.00002 0.00000 0.00725 0.00733 0.87492 D69 2.99913 0.00012 0.00000 0.01274 0.01275 3.01188 D70 -3.01286 -0.00023 0.00000 -0.00065 -0.00054 -3.01341 D71 -1.10000 -0.00007 0.00000 -0.00438 -0.00430 -1.10430 D72 1.03154 0.00004 0.00000 0.00111 0.00112 1.03266 D73 0.02791 -0.00006 0.00000 -0.02012 -0.02011 0.00780 D74 1.73602 -0.00016 0.00000 -0.01726 -0.01724 1.71878 D75 -1.49347 -0.00021 0.00000 -0.01895 -0.01891 -1.51238 D76 -1.70663 0.00010 0.00000 -0.00318 -0.00319 -1.70982 D77 0.00148 -0.00001 0.00000 -0.00032 -0.00031 0.00116 D78 3.05517 -0.00005 0.00000 -0.00200 -0.00198 3.05319 D79 1.52349 0.00023 0.00000 -0.00320 -0.00324 1.52025 D80 -3.05158 0.00012 0.00000 -0.00034 -0.00037 -3.05196 D81 0.00210 0.00008 0.00000 -0.00202 -0.00204 0.00007 D82 -1.85537 -0.00006 0.00000 0.00044 0.00054 -1.85483 D83 1.28274 0.00002 0.00000 0.00155 0.00164 1.28438 D84 -0.00513 0.00000 0.00000 -0.00079 -0.00082 -0.00594 D85 3.13299 0.00008 0.00000 0.00032 0.00029 3.13327 D86 3.05580 -0.00014 0.00000 -0.00109 -0.00108 3.05472 D87 -0.08927 -0.00005 0.00000 0.00003 0.00002 -0.08925 D88 1.86221 0.00000 0.00000 -0.00050 -0.00061 1.86160 D89 -1.27762 0.00000 0.00000 0.00098 0.00089 -1.27674 D90 0.00263 0.00001 0.00000 0.00133 0.00135 0.00398 D91 -3.13720 0.00001 0.00000 0.00281 0.00285 -3.13436 D92 -3.05822 0.00005 0.00000 0.00260 0.00259 -3.05563 D93 0.08513 0.00004 0.00000 0.00408 0.00409 0.08922 D94 0.00668 0.00001 0.00000 0.00162 0.00165 0.00833 D95 -3.13215 -0.00006 0.00000 0.00073 0.00078 -3.13137 D96 -0.00579 -0.00001 0.00000 -0.00181 -0.00185 -0.00764 D97 3.13441 -0.00001 0.00000 -0.00299 -0.00304 3.13137 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.115031 0.001800 NO RMS Displacement 0.024573 0.001200 NO Predicted change in Energy=-4.953069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372483 -0.527863 2.397446 2 6 0 2.991253 -0.957353 0.032901 3 6 0 2.468842 1.390471 0.772815 4 6 0 2.147734 -1.241232 1.166300 5 6 0 -0.329467 -0.321035 0.771342 6 6 0 -0.158470 1.014037 0.582909 7 6 0 3.157947 0.598900 -0.215538 8 6 0 2.578260 1.027913 2.162613 9 6 0 -0.451011 -0.960954 -0.571484 10 8 0 -0.353352 0.045497 -1.554468 11 6 0 -0.166507 1.273370 -0.886879 12 8 0 -0.049191 2.265450 -1.584956 13 8 0 -0.605404 -2.102518 -0.969083 14 1 0 3.333256 -0.859109 2.880262 15 1 0 1.544203 -0.685892 3.133401 16 1 0 2.618317 -1.443201 -0.904181 17 1 0 4.039893 -1.319843 0.220084 18 1 0 1.847728 2.234602 0.453110 19 1 0 1.330097 -1.963804 1.069119 20 1 0 -0.452566 -0.879610 1.698924 21 1 0 -0.107234 1.816244 1.318649 22 1 0 4.268954 0.766757 -0.156905 23 1 0 2.825490 0.848076 -1.255590 24 1 0 1.859216 1.597145 2.804154 25 1 0 3.617493 1.225923 2.545621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481614 0.000000 3 C 2.515694 2.516479 0.000000 4 C 1.440531 1.441077 2.680262 0.000000 5 C 3.160305 3.460835 3.280213 2.671944 0.000000 6 C 3.475013 3.756280 2.660928 3.277981 1.359104 7 C 2.951988 1.584750 1.441628 2.513183 3.739288 8 C 1.586798 2.940666 1.440472 2.515356 3.494306 9 C 4.119979 3.494921 3.982698 3.138778 1.492465 10 O 4.834929 3.835600 3.897433 3.913270 2.354635 11 C 4.525229 3.974112 3.116627 3.986788 2.306161 12 O 5.433841 4.716802 3.558815 4.969176 3.510072 13 O 4.762443 3.905293 4.968518 3.589073 2.505773 14 H 1.125131 2.869509 3.201430 2.118760 4.260588 15 H 1.119219 3.432309 3.276982 2.131230 3.036953 16 H 3.434970 1.119488 3.296112 2.132869 3.571563 17 H 2.854540 1.125204 3.181119 2.117019 4.515841 18 H 3.418628 3.416548 1.095697 3.560908 3.372348 19 H 2.216517 2.201393 3.554673 1.095484 2.354042 20 H 2.931307 3.826429 3.813866 2.678810 1.089756 21 H 3.578775 4.352770 2.667468 3.802138 2.217407 22 H 3.434727 2.154322 2.119859 3.206629 4.815643 23 H 3.929770 2.224244 2.129746 3.269574 3.927980 24 H 2.223625 3.935328 2.130891 3.289711 3.549940 25 H 2.155869 3.387128 2.118800 3.185840 4.595611 6 7 8 9 10 6 C 0.000000 7 C 3.436346 0.000000 8 C 3.159960 2.485094 0.000000 9 C 2.306251 3.947711 4.539534 0.000000 10 O 2.354661 3.798448 4.834892 1.410226 0.000000 11 C 1.492513 3.457977 4.110158 2.274340 1.410056 12 O 2.505518 3.865027 4.741232 3.405624 2.240901 13 O 3.510177 4.693432 5.453700 1.218642 2.240574 14 H 4.580246 3.426441 2.155433 5.123046 5.837484 15 H 3.506260 3.933224 2.224597 4.216955 5.109967 16 H 3.994996 2.221622 3.938685 3.124744 3.386725 17 H 4.817145 2.156193 3.379608 4.574233 4.930902 18 H 2.351905 2.199838 2.216343 4.067625 3.696932 19 H 3.364486 3.399828 3.421113 2.620998 3.708705 20 H 2.217629 4.345913 3.611033 2.271865 3.383818 21 H 1.089713 3.807501 2.923289 3.376924 3.383921 22 H 4.495615 1.125145 2.882154 5.043306 4.882532 23 H 3.508794 1.119967 3.431848 3.804740 3.292187 24 H 3.056959 3.435365 1.119207 4.824516 5.128416 25 H 4.260871 2.868508 1.125125 5.572387 5.828528 11 12 13 14 15 11 C 0.000000 12 O 1.218728 0.000000 13 O 3.405291 4.446101 0.000000 14 H 5.566611 6.414202 5.645933 0.000000 15 H 4.788307 5.788974 4.843348 1.815157 0.000000 16 H 3.890411 4.618782 3.291092 3.895422 4.246093 17 H 5.063983 5.730018 4.858548 2.790728 3.888159 18 H 2.603206 2.784415 5.181804 4.203440 3.975597 19 H 4.067560 5.180072 2.814191 2.917745 2.437245 20 H 3.376912 4.564864 2.938899 3.965908 2.466239 21 H 2.272131 2.938721 4.564930 4.629592 3.504462 22 H 4.523586 4.788715 5.714170 3.569783 4.512269 23 H 3.044481 3.221990 4.534217 4.503063 4.822655 24 H 4.222808 4.832488 5.830881 2.865618 2.328066 25 H 5.109106 5.620219 6.423747 2.130759 2.880808 16 17 18 19 20 16 H 0.000000 17 H 1.816609 0.000000 18 H 3.995282 4.182579 0.000000 19 H 2.413390 2.911794 4.274813 0.000000 20 H 4.064986 4.750049 4.067152 2.179453 0.000000 21 H 4.795162 5.314184 2.178545 4.051783 2.744356 22 H 2.857786 2.132719 2.896381 4.194757 5.333608 23 H 2.327307 2.890028 2.407931 3.942986 4.739167 24 H 4.855068 4.465601 2.435958 3.996332 3.563732 25 H 4.474786 3.473827 2.920292 4.193638 4.659994 21 22 23 24 25 21 H 0.000000 22 H 4.736001 0.000000 23 H 4.020563 1.815850 0.000000 24 H 2.474198 3.906949 4.239849 0.000000 25 H 3.965795 2.817602 3.901185 1.815539 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359800 -0.788713 0.832546 2 6 0 1.399391 -0.799848 -1.455663 3 6 0 1.421075 1.338178 -0.128622 4 6 0 1.432484 -1.342049 -0.120887 5 6 0 -0.772856 -0.682783 1.235994 6 6 0 -0.765384 0.676300 1.235875 7 6 0 1.364668 0.784519 -1.458498 8 6 0 2.364278 0.797999 0.816647 9 6 0 -1.687980 -1.135575 0.147428 10 8 0 -2.223549 0.004558 -0.486608 11 6 0 -1.676820 1.138737 0.148202 12 8 0 -2.021748 2.226695 -0.279198 13 8 0 -2.044019 -2.219350 -0.281243 14 1 0 3.417386 -1.066003 0.566944 15 1 0 2.159684 -1.149010 1.873118 16 1 0 0.533779 -1.189404 -2.049140 17 1 0 2.344989 -1.055195 -2.009490 18 1 0 0.727194 2.137413 0.154756 19 1 0 0.733963 -2.137389 0.161223 20 1 0 -0.295319 -1.378148 1.925918 21 1 0 -0.280063 1.366165 1.925820 22 1 0 2.275864 1.076005 -2.050705 23 1 0 0.461299 1.136580 -2.019126 24 1 0 2.185983 1.178828 1.853857 25 1 0 3.417823 1.064345 0.525082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501010 0.7130149 0.5860128 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.6968288830 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003284 -0.001836 0.000296 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.697744414128E-02 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000046616 -0.000005066 0.000319932 2 6 0.000095710 0.000647635 0.000065399 3 6 0.000120979 -0.000028980 -0.000421325 4 6 -0.000081018 -0.000380468 -0.000320931 5 6 0.000137086 -0.000254757 -0.000082848 6 6 -0.000054240 0.000127647 -0.000079822 7 6 -0.000024074 -0.000434918 0.000278283 8 6 0.000165518 0.000181178 0.000028395 9 6 0.000094877 0.000232674 0.000307289 10 8 -0.000028760 0.000056108 -0.000136632 11 6 0.000121227 -0.000104195 0.000242157 12 8 -0.000055073 -0.000154986 -0.000016789 13 8 -0.000013227 0.000043613 -0.000006820 14 1 0.000008843 0.000021006 0.000022164 15 1 0.000029389 -0.000040818 0.000013051 16 1 -0.000058074 0.000005043 0.000036736 17 1 0.000005774 -0.000026465 -0.000060979 18 1 -0.000062828 0.000006320 0.000021851 19 1 -0.000069890 0.000018859 -0.000109119 20 1 -0.000191093 0.000057943 -0.000104575 21 1 -0.000275753 0.000010706 -0.000045669 22 1 -0.000040797 0.000020431 0.000049367 23 1 0.000037944 0.000001084 -0.000023465 24 1 0.000077920 0.000030821 0.000051752 25 1 0.000012946 -0.000030414 -0.000027400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647635 RMS 0.000159356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445452 RMS 0.000078721 Search for a saddle point. Step number 54 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 42 43 44 45 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02180 -0.00003 0.00229 0.00537 0.00612 Eigenvalues --- 0.00752 0.01127 0.01269 0.01533 0.01803 Eigenvalues --- 0.02286 0.02661 0.02988 0.03065 0.03277 Eigenvalues --- 0.03600 0.03738 0.03809 0.03937 0.04057 Eigenvalues --- 0.04100 0.04194 0.04304 0.04575 0.04945 Eigenvalues --- 0.05348 0.05552 0.06172 0.06719 0.07012 Eigenvalues --- 0.07244 0.07731 0.07919 0.08448 0.09244 Eigenvalues --- 0.09500 0.11227 0.11733 0.13163 0.15440 Eigenvalues --- 0.15721 0.16565 0.20542 0.22446 0.27832 Eigenvalues --- 0.31372 0.35124 0.35387 0.36342 0.36855 Eigenvalues --- 0.37428 0.37659 0.37773 0.38038 0.38052 Eigenvalues --- 0.38364 0.39494 0.39833 0.40661 0.42554 Eigenvalues --- 0.43645 0.44793 0.45819 0.50013 0.50673 Eigenvalues --- 0.70853 0.95965 1.29145 1.32023 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D9 D27 1 0.54264 0.53741 0.17680 0.16883 -0.14670 D63 D3 D21 D24 A24 1 -0.13959 0.13735 -0.13084 -0.12610 -0.12243 RFO step: Lambda0=2.009791311D-09 Lambda=-8.30808957D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10268908 RMS(Int)= 0.00930220 Iteration 2 RMS(Cart)= 0.00971751 RMS(Int)= 0.00156926 Iteration 3 RMS(Cart)= 0.00010050 RMS(Int)= 0.00156607 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00156607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72221 0.00033 0.00000 0.00439 0.00414 2.72635 R2 2.99861 0.00020 0.00000 0.00632 0.00564 3.00425 R3 2.12619 0.00001 0.00000 -0.00015 -0.00015 2.12604 R4 2.11502 -0.00001 0.00000 -0.00171 -0.00171 2.11331 R5 2.72324 -0.00004 0.00000 -0.00030 -0.00008 2.72316 R6 2.99474 -0.00045 0.00000 0.00191 0.00263 2.99737 R7 2.11552 -0.00001 0.00000 0.00261 0.00261 2.11814 R8 2.12633 0.00000 0.00000 -0.00052 -0.00052 2.12581 R9 5.02842 0.00022 0.00000 0.07563 0.07581 5.10423 R10 2.72428 -0.00017 0.00000 -0.00884 -0.00845 2.71583 R11 2.72210 0.00014 0.00000 0.00352 0.00327 2.72537 R12 2.07057 0.00003 0.00000 0.00039 0.00039 2.07095 R13 5.04924 0.00004 0.00000 -0.05763 -0.05785 4.99140 R14 2.07016 0.00005 0.00000 0.00073 0.00073 2.07090 R15 2.56833 0.00005 0.00000 0.00297 0.00305 2.57139 R16 2.82035 -0.00029 0.00000 -0.00611 -0.00611 2.81423 R17 2.05934 -0.00010 0.00000 -0.00108 -0.00108 2.05826 R18 2.82044 -0.00016 0.00000 -0.00590 -0.00579 2.81465 R19 2.05926 -0.00004 0.00000 -0.00082 -0.00082 2.05844 R20 2.12622 -0.00003 0.00000 -0.00042 -0.00042 2.12579 R21 2.11643 0.00001 0.00000 -0.00165 -0.00165 2.11478 R22 2.11499 0.00000 0.00000 0.00034 0.00034 2.11534 R23 2.12618 0.00000 0.00000 -0.00060 -0.00060 2.12558 R24 2.66494 -0.00004 0.00000 -0.00083 -0.00101 2.66393 R25 2.30290 -0.00004 0.00000 0.00066 0.00066 2.30356 R26 2.66462 -0.00011 0.00000 0.00130 0.00118 2.66580 R27 2.30306 -0.00012 0.00000 -0.00032 -0.00032 2.30274 A1 1.95982 -0.00011 0.00000 -0.00090 -0.00754 1.95228 A2 1.93283 0.00003 0.00000 -0.00685 -0.00550 1.92733 A3 1.95692 0.00003 0.00000 0.00315 0.00529 1.96221 A4 1.81463 0.00002 0.00000 -0.00111 0.00064 1.81527 A5 1.90892 0.00006 0.00000 -0.00324 -0.00079 1.90814 A6 1.88410 -0.00003 0.00000 0.00900 0.00803 1.89213 A7 1.95877 0.00012 0.00000 0.01387 0.00525 1.96403 A8 1.95828 -0.00007 0.00000 -0.01746 -0.01486 1.94342 A9 1.92966 -0.00001 0.00000 0.00972 0.01171 1.94137 A10 1.90710 -0.00006 0.00000 0.00725 0.01040 1.91751 A11 1.81771 -0.00001 0.00000 -0.00923 -0.00689 1.81082 A12 1.88588 0.00002 0.00000 -0.00391 -0.00516 1.88073 A13 1.92342 -0.00006 0.00000 0.02765 0.02632 1.94974 A14 1.67926 0.00013 0.00000 -0.02856 -0.02737 1.65189 A15 1.07976 -0.00001 0.00000 -0.03093 -0.03073 1.04903 A16 2.07939 -0.00008 0.00000 -0.00141 -0.00382 2.07558 A17 2.08741 0.00003 0.00000 0.00534 0.00696 2.09437 A18 2.11587 0.00005 0.00000 -0.00512 -0.00511 2.11076 A19 2.07522 -0.00013 0.00000 -0.00046 -0.00255 2.07266 A20 1.67140 0.00014 0.00000 0.05262 0.05385 1.72525 A21 2.11636 0.00011 0.00000 0.00391 0.00465 2.12101 A22 1.93754 -0.00008 0.00000 -0.05159 -0.05280 1.88474 A23 2.09098 0.00001 0.00000 -0.00317 -0.00188 2.08911 A24 1.07250 -0.00003 0.00000 0.00194 0.00250 1.07500 A25 1.81538 0.00003 0.00000 0.03537 0.03320 1.84858 A26 1.63167 -0.00008 0.00000 -0.05257 -0.05160 1.58007 A27 1.37187 0.00009 0.00000 0.00980 0.01072 1.38259 A28 1.88251 -0.00003 0.00000 -0.00155 -0.00148 1.88102 A29 2.25975 0.00004 0.00000 -0.00024 -0.00010 2.25965 A30 2.13752 -0.00002 0.00000 0.00206 0.00188 2.13940 A31 1.82688 -0.00004 0.00000 -0.03415 -0.03586 1.79102 A32 1.62184 -0.00008 0.00000 0.02050 0.02121 1.64305 A33 1.37071 0.00015 0.00000 0.01046 0.01116 1.38187 A34 1.88235 -0.00005 0.00000 -0.00134 -0.00165 1.88070 A35 2.25939 0.00003 0.00000 -0.00072 -0.00004 2.25935 A36 2.13794 0.00001 0.00000 0.00240 0.00205 2.14000 A37 1.96216 0.00010 0.00000 -0.00479 -0.01276 1.94940 A38 1.81543 0.00002 0.00000 0.00587 0.00752 1.82295 A39 1.91011 -0.00007 0.00000 -0.01258 -0.00912 1.90099 A40 1.93302 -0.00005 0.00000 -0.00819 -0.00625 1.92678 A41 1.95261 -0.00002 0.00000 0.01379 0.01601 1.96862 A42 1.88422 0.00002 0.00000 0.00546 0.00431 1.88853 A43 1.96028 -0.00002 0.00000 0.00372 -0.00303 1.95724 A44 1.90764 -0.00001 0.00000 0.00887 0.01127 1.91891 A45 1.81517 0.00002 0.00000 -0.00739 -0.00543 1.80975 A46 1.95652 0.00004 0.00000 -0.00802 -0.00618 1.95034 A47 1.93297 -0.00001 0.00000 0.00452 0.00630 1.93926 A48 1.88470 -0.00002 0.00000 -0.00166 -0.00265 1.88205 A49 1.89179 0.00012 0.00000 0.00472 0.00477 1.89656 A50 2.35395 -0.00004 0.00000 -0.00219 -0.00221 2.35174 A51 2.03744 -0.00008 0.00000 -0.00253 -0.00256 2.03489 A52 1.87615 -0.00013 0.00000 -0.00564 -0.00574 1.87041 A53 1.89193 0.00009 0.00000 0.00388 0.00410 1.89604 A54 2.35321 0.00008 0.00000 0.00664 0.00652 2.35974 A55 2.03803 -0.00017 0.00000 -0.01051 -0.01062 2.02741 D1 0.79242 -0.00003 0.00000 0.09484 0.09360 0.88602 D2 -1.26472 0.00002 0.00000 0.12190 0.12220 -1.14252 D3 -2.31116 -0.00002 0.00000 0.08667 0.08637 -2.22479 D4 -1.22758 0.00000 0.00000 0.10114 0.10085 -1.12672 D5 2.99847 0.00005 0.00000 0.12820 0.12945 3.12792 D6 1.95203 0.00001 0.00000 0.09296 0.09362 2.04565 D7 2.94995 0.00000 0.00000 0.09227 0.09084 3.04079 D8 0.89281 0.00004 0.00000 0.11933 0.11944 1.01225 D9 -0.15363 0.00001 0.00000 0.08410 0.08361 -0.07002 D10 0.02021 0.00001 0.00000 -0.19764 -0.19714 -0.17693 D11 2.20318 0.00003 0.00000 -0.19874 -0.19893 2.00425 D12 -2.07080 0.00002 0.00000 -0.20047 -0.19979 -2.27059 D13 2.11048 0.00000 0.00000 -0.20700 -0.20721 1.90327 D14 -1.98974 0.00002 0.00000 -0.20810 -0.20900 -2.19874 D15 0.01947 0.00001 0.00000 -0.20983 -0.20986 -0.19038 D16 -2.16390 0.00000 0.00000 -0.19866 -0.19801 -2.36191 D17 0.01907 0.00002 0.00000 -0.19976 -0.19980 -0.18073 D18 2.02828 0.00001 0.00000 -0.20148 -0.20066 1.82762 D19 -0.82217 -0.00006 0.00000 0.12592 0.12688 -0.69529 D20 1.09017 -0.00001 0.00000 0.15636 0.15645 1.24662 D21 2.28197 -0.00007 0.00000 0.13413 0.13412 2.41610 D22 -2.97753 -0.00003 0.00000 0.11908 0.12050 -2.85703 D23 -1.06519 0.00002 0.00000 0.14952 0.15007 -0.91512 D24 0.12661 -0.00004 0.00000 0.12729 0.12774 0.25436 D25 1.19900 0.00000 0.00000 0.12914 0.12908 1.32808 D26 3.11135 0.00005 0.00000 0.15958 0.15865 -3.01319 D27 -1.98004 -0.00001 0.00000 0.13735 0.13632 -1.84372 D28 0.03555 0.00000 0.00000 -0.22109 -0.22100 -0.18545 D29 2.12777 0.00001 0.00000 -0.22981 -0.23056 1.89721 D30 -2.14554 0.00001 0.00000 -0.22612 -0.22587 -2.37141 D31 2.21931 -0.00004 0.00000 -0.22839 -0.22872 1.99059 D32 -1.97166 -0.00003 0.00000 -0.23711 -0.23827 -2.20993 D33 0.03822 -0.00003 0.00000 -0.23342 -0.23359 -0.19537 D34 -2.05227 -0.00005 0.00000 -0.23433 -0.23356 -2.28583 D35 0.03995 -0.00004 0.00000 -0.24306 -0.24312 -0.20317 D36 2.04983 -0.00004 0.00000 -0.23936 -0.23843 1.81139 D37 1.02450 -0.00009 0.00000 0.05292 0.05004 1.07455 D38 -0.88330 0.00000 0.00000 0.05324 0.05124 -0.83206 D39 -3.02278 -0.00003 0.00000 0.05578 0.05385 -2.96892 D40 -1.14312 -0.00004 0.00000 0.05878 0.05896 -1.08416 D41 -3.05092 0.00004 0.00000 0.05911 0.06015 -2.99077 D42 1.09279 0.00002 0.00000 0.06164 0.06276 1.15555 D43 3.00689 -0.00002 0.00000 0.04215 0.04108 3.04797 D44 1.09908 0.00006 0.00000 0.04248 0.04228 1.14136 D45 -1.04039 0.00004 0.00000 0.04501 0.04489 -0.99550 D46 -1.13865 0.00003 0.00000 0.14339 0.14256 -0.99609 D47 3.12196 -0.00004 0.00000 0.14431 0.14500 -3.01623 D48 1.01894 -0.00001 0.00000 0.13368 0.13295 1.15189 D49 0.77612 0.00010 0.00000 0.12578 0.12392 0.90004 D50 -1.24645 0.00004 0.00000 0.12670 0.12636 -1.12009 D51 2.93371 0.00007 0.00000 0.11607 0.11431 3.04802 D52 -2.33171 0.00006 0.00000 0.16557 0.16499 -2.16672 D53 1.92890 0.00000 0.00000 0.16649 0.16743 2.09633 D54 -0.17412 0.00003 0.00000 0.15586 0.15538 -0.01874 D55 1.24163 -0.00006 0.00000 0.11034 0.10962 1.35126 D56 -0.91425 -0.00006 0.00000 0.10190 0.10176 -0.81249 D57 -3.02051 -0.00006 0.00000 0.10633 0.10499 -2.91551 D58 -0.80542 -0.00004 0.00000 0.09681 0.09777 -0.70765 D59 -2.96131 -0.00005 0.00000 0.08837 0.08991 -2.87140 D60 1.21563 -0.00004 0.00000 0.09280 0.09314 1.30877 D61 2.30184 0.00000 0.00000 0.05656 0.05655 2.35839 D62 0.14596 0.00000 0.00000 0.04812 0.04869 0.19464 D63 -1.96030 0.00000 0.00000 0.05255 0.05192 -1.90838 D64 1.12995 0.00001 0.00000 0.05034 0.05009 1.18004 D65 3.03906 -0.00005 0.00000 0.03907 0.03761 3.07667 D66 -1.10717 -0.00005 0.00000 0.05116 0.04950 -1.05767 D67 -1.03419 0.00010 0.00000 0.04255 0.04611 -0.98808 D68 0.87492 0.00005 0.00000 0.03128 0.03363 0.90855 D69 3.01188 0.00005 0.00000 0.04336 0.04552 3.05740 D70 -3.01341 0.00006 0.00000 0.02384 0.02486 -2.98854 D71 -1.10430 0.00001 0.00000 0.01258 0.01239 -1.09191 D72 1.03266 0.00000 0.00000 0.02466 0.02428 1.05694 D73 0.00780 0.00001 0.00000 -0.06517 -0.06522 -0.05743 D74 1.71878 -0.00011 0.00000 -0.05551 -0.05549 1.66329 D75 -1.51238 -0.00015 0.00000 -0.05106 -0.05077 -1.56315 D76 -1.70982 0.00010 0.00000 -0.02009 -0.02012 -1.72994 D77 0.00116 -0.00002 0.00000 -0.01043 -0.01039 -0.00922 D78 3.05319 -0.00007 0.00000 -0.00598 -0.00567 3.04752 D79 1.52025 0.00016 0.00000 -0.02371 -0.02410 1.49614 D80 -3.05196 0.00004 0.00000 -0.01405 -0.01437 -3.06633 D81 0.00007 -0.00001 0.00000 -0.00960 -0.00965 -0.00958 D82 -1.85483 0.00001 0.00000 -0.00598 -0.00459 -1.85942 D83 1.28438 0.00003 0.00000 -0.00501 -0.00386 1.28053 D84 -0.00594 0.00001 0.00000 0.01281 0.01254 0.00660 D85 3.13327 0.00002 0.00000 0.01378 0.01328 -3.13664 D86 3.05472 -0.00004 0.00000 0.01600 0.01608 3.07080 D87 -0.08925 -0.00003 0.00000 0.01697 0.01682 -0.07243 D88 1.86160 -0.00005 0.00000 -0.02450 -0.02590 1.83570 D89 -1.27674 -0.00008 0.00000 -0.02750 -0.02866 -1.30540 D90 0.00398 0.00002 0.00000 0.00475 0.00499 0.00897 D91 -3.13436 -0.00001 0.00000 0.00174 0.00222 -3.13213 D92 -3.05563 0.00007 0.00000 0.00085 0.00077 -3.05486 D93 0.08922 0.00004 0.00000 -0.00215 -0.00199 0.08723 D94 0.00833 0.00001 0.00000 -0.00964 -0.00921 -0.00088 D95 -3.13137 -0.00001 0.00000 -0.01041 -0.00979 -3.14116 D96 -0.00764 -0.00002 0.00000 0.00340 0.00296 -0.00468 D97 3.13137 0.00001 0.00000 0.00581 0.00516 3.13653 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.469955 0.001800 NO RMS Displacement 0.106348 0.001200 NO Predicted change in Energy=-9.886237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.442854 -0.553178 2.382011 2 6 0 2.889846 -0.923704 -0.030706 3 6 0 2.491688 1.403935 0.799930 4 6 0 2.119540 -1.228034 1.148525 5 6 0 -0.321030 -0.281752 0.795243 6 6 0 -0.172797 1.046313 0.538672 7 6 0 3.229197 0.620866 -0.153117 8 6 0 2.524916 1.022891 2.190488 9 6 0 -0.420974 -0.988867 -0.511586 10 8 0 -0.318447 -0.038555 -1.547743 11 6 0 -0.160749 1.224700 -0.940009 12 8 0 -0.049700 2.174292 -1.695540 13 8 0 -0.563240 -2.151400 -0.849547 14 1 0 3.474500 -0.839582 2.727588 15 1 0 1.718025 -0.789369 3.200220 16 1 0 2.369627 -1.274158 -0.959631 17 1 0 3.900004 -1.417520 0.003876 18 1 0 1.860447 2.231761 0.457524 19 1 0 1.288528 -1.939638 1.085478 20 1 0 -0.437152 -0.793797 1.749522 21 1 0 -0.146113 1.886364 1.231584 22 1 0 4.332363 0.683430 0.057967 23 1 0 3.056242 0.947766 -1.209332 24 1 0 1.712115 1.521624 2.776705 25 1 0 3.508273 1.297582 2.662449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481592 0.000000 3 C 2.517074 2.503276 0.000000 4 C 1.442723 1.441033 2.680909 0.000000 5 C 3.198525 3.376984 3.279168 2.641333 0.000000 6 C 3.577416 3.685776 2.701043 3.286242 1.360719 7 C 2.902342 1.586140 1.437156 2.518738 3.783941 8 C 1.589783 2.975922 1.442203 2.513300 3.427566 9 C 4.094416 3.346195 3.991137 3.044238 1.489229 10 O 4.830383 3.657600 3.935633 3.824723 2.355575 11 C 4.579893 3.840391 3.177252 3.946846 2.303516 12 O 5.502577 4.583687 3.644101 4.936612 3.508529 13 O 4.694027 3.755202 4.969283 3.470189 2.501916 14 H 1.125053 2.820830 3.116914 2.116660 4.295484 15 H 1.118315 3.439491 3.342235 2.136140 3.193640 16 H 3.419320 1.120869 3.206733 2.123440 3.362155 17 H 2.919914 1.124930 3.252332 2.125130 4.442224 18 H 3.434928 3.354846 1.095902 3.537625 3.345242 19 H 2.221652 2.200502 3.564914 1.095872 2.328840 20 H 2.958442 3.775581 3.782837 2.662036 1.089185 21 H 3.738663 4.325149 2.716074 3.852215 2.218495 22 H 3.240467 2.161388 2.111332 3.120833 4.809284 23 H 3.940409 2.217938 2.136339 3.342306 4.115337 24 H 2.234853 3.904899 2.128197 3.221426 3.363338 25 H 2.153851 3.545370 2.124555 3.255653 4.543602 6 7 8 9 10 6 C 0.000000 7 C 3.497591 0.000000 8 C 3.163337 2.479944 0.000000 9 C 2.303604 4.005432 4.475114 0.000000 10 O 2.356116 3.868539 4.815159 1.409690 0.000000 11 C 1.489451 3.532073 4.129592 2.269613 1.410682 12 O 2.505833 3.942507 4.801623 3.397819 2.234001 13 O 3.507843 4.749005 5.371652 1.218991 2.238642 14 H 4.653035 3.239065 2.158470 5.068457 5.771183 15 H 3.745501 3.939197 2.225965 4.288662 5.220546 16 H 3.754120 2.231690 3.901769 2.840702 3.016345 17 H 4.790009 2.151661 3.553554 4.372675 4.701531 18 H 2.354985 2.200305 2.214960 4.064050 3.731355 19 H 3.369031 3.443326 3.395037 2.525267 3.623581 20 H 2.218568 4.366168 3.502664 2.269565 3.384736 21 H 1.089277 3.861554 2.966391 3.373596 3.385214 22 H 4.545243 1.124921 2.815981 5.071014 4.972887 23 H 3.673135 1.119092 3.441907 4.040845 3.532121 24 H 2.964390 3.420053 1.119388 4.654621 5.025754 25 H 4.257211 2.909166 1.124809 5.544487 5.844209 11 12 13 14 15 11 C 0.000000 12 O 1.218558 0.000000 13 O 3.401211 4.437459 0.000000 14 H 5.561255 6.408392 5.551586 0.000000 15 H 4.972702 5.989709 4.843543 1.819645 0.000000 16 H 3.556330 4.276273 3.063231 3.873653 4.238392 17 H 4.935783 5.602615 4.602984 2.816678 3.920742 18 H 2.655655 2.878828 5.176369 4.146264 4.082878 19 H 4.026914 5.142892 2.686673 2.947053 2.445346 20 H 3.374064 4.563784 2.934986 4.032336 2.597948 21 H 2.270204 2.942831 4.561649 4.772594 3.809211 22 H 4.634326 4.949741 5.729465 3.190983 4.344843 23 H 3.240101 3.374557 4.778591 4.343834 4.924694 24 H 4.172499 4.850871 5.640749 2.946813 2.349487 25 H 5.142445 5.693845 6.388021 2.138423 2.801705 16 17 18 19 20 16 H 0.000000 17 H 1.814098 0.000000 18 H 3.815634 4.205097 0.000000 19 H 2.407096 2.874418 4.256992 0.000000 20 H 3.930429 4.716697 4.012757 2.175288 0.000000 21 H 4.595571 5.366002 2.178245 4.088745 2.745219 22 H 2.952962 2.145659 2.944035 4.147432 5.271796 23 H 2.338961 2.788976 2.420119 4.089996 4.898128 24 H 4.712635 4.594998 2.429999 3.875565 3.321992 25 H 4.585829 3.820110 2.906839 4.230094 4.557816 21 22 23 24 25 21 H 0.000000 22 H 4.783427 0.000000 23 H 4.134502 1.817802 0.000000 24 H 2.444064 3.867791 4.245525 0.000000 25 H 3.968448 2.799935 3.913744 1.813679 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399065 -0.838186 0.729748 2 6 0 1.253115 -0.722546 -1.468370 3 6 0 1.462370 1.352082 -0.083262 4 6 0 1.378775 -1.326248 -0.165939 5 6 0 -0.752540 -0.666599 1.247920 6 6 0 -0.791401 0.693560 1.251839 7 6 0 1.448016 0.851111 -1.430199 8 6 0 2.349325 0.743918 0.877673 9 6 0 -1.643114 -1.143703 0.153821 10 8 0 -2.202198 -0.023295 -0.493742 11 6 0 -1.698046 1.125245 0.151790 12 8 0 -2.076488 2.197500 -0.286313 13 8 0 -1.967632 -2.238602 -0.272585 14 1 0 3.421966 -1.040146 0.307101 15 1 0 2.336815 -1.306837 1.743217 16 1 0 0.268056 -0.972982 -1.940904 17 1 0 2.065768 -1.075930 -2.161323 18 1 0 0.757203 2.135155 0.217633 19 1 0 0.685538 -2.120403 0.133523 20 1 0 -0.253603 -1.346954 1.936761 21 1 0 -0.338487 1.396923 1.949460 22 1 0 2.444684 1.022502 -1.922871 23 1 0 0.658517 1.329951 -2.062473 24 1 0 2.076377 1.020900 1.927344 25 1 0 3.414314 1.061197 0.703525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1542086 0.7180230 0.5899225 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4297160745 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010025 -0.002533 -0.001519 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.675849057262E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 -0.000690121 -0.000566559 -0.002758697 2 6 0.000420870 0.000135080 -0.001431496 3 6 -0.002292167 0.001301011 0.001868542 4 6 0.000975654 0.000986497 0.002929195 5 6 -0.000273671 0.003298154 0.001265757 6 6 0.000185832 -0.002077973 0.001426557 7 6 0.001396717 -0.001711341 -0.001011302 8 6 0.000237487 -0.000594039 -0.000159114 9 6 -0.000468673 -0.002557998 -0.002785366 10 8 -0.000174313 -0.000559205 0.001893070 11 6 -0.000167446 0.001374924 -0.002825609 12 8 0.000247507 0.001508795 0.000354144 13 8 -0.000046632 -0.000589400 -0.000070609 14 1 -0.000218848 0.000047366 0.000257078 15 1 0.000095771 0.000560505 -0.000102030 16 1 0.000031470 0.000153212 -0.000361382 17 1 0.000025150 0.000287720 0.000298931 18 1 0.000304904 0.000012900 -0.000114765 19 1 0.000910617 -0.000416462 0.000710079 20 1 -0.000592304 0.000043090 0.000445723 21 1 0.000029675 0.000205587 -0.000008383 22 1 0.000310289 -0.000379559 -0.000181794 23 1 -0.000242466 -0.000031410 0.000178344 24 1 0.000022181 -0.000340746 0.000242841 25 1 -0.000027486 -0.000090148 -0.000059713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003298154 RMS 0.001105029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002822959 RMS 0.000519247 Search for a saddle point. Step number 55 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 31 47 49 50 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02133 0.00017 0.00063 0.00412 0.00650 Eigenvalues --- 0.00709 0.01209 0.01269 0.01548 0.01793 Eigenvalues --- 0.02242 0.02654 0.02964 0.03041 0.03257 Eigenvalues --- 0.03598 0.03721 0.03786 0.03931 0.04054 Eigenvalues --- 0.04097 0.04203 0.04291 0.04548 0.04915 Eigenvalues --- 0.05336 0.05545 0.06154 0.06716 0.06991 Eigenvalues --- 0.07240 0.07713 0.07898 0.08447 0.09233 Eigenvalues --- 0.09504 0.11235 0.11684 0.13123 0.15385 Eigenvalues --- 0.15608 0.16287 0.20632 0.22100 0.27787 Eigenvalues --- 0.31387 0.34790 0.35319 0.36332 0.36828 Eigenvalues --- 0.37430 0.37657 0.37766 0.38037 0.38051 Eigenvalues --- 0.38361 0.39461 0.39802 0.40652 0.42606 Eigenvalues --- 0.43546 0.44495 0.45808 0.49982 0.50682 Eigenvalues --- 0.70823 0.95548 1.29146 1.32025 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D9 D27 1 0.54305 0.53346 0.17939 0.17043 -0.14547 D63 D3 D21 D24 D62 1 -0.14204 0.13852 -0.13016 -0.12529 -0.12138 RFO step: Lambda0=1.950173980D-05 Lambda=-3.96800359D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02967577 RMS(Int)= 0.00054130 Iteration 2 RMS(Cart)= 0.00065984 RMS(Int)= 0.00012849 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72635 -0.00240 0.00000 -0.00750 -0.00750 2.71885 R2 3.00425 -0.00109 0.00000 -0.00645 -0.00651 2.99774 R3 2.12604 -0.00013 0.00000 0.00072 0.00072 2.12676 R4 2.11331 -0.00026 0.00000 0.00083 0.00083 2.11414 R5 2.72316 0.00127 0.00000 0.00261 0.00267 2.72583 R6 2.99737 -0.00080 0.00000 -0.00154 -0.00145 2.99592 R7 2.11814 0.00024 0.00000 -0.00087 -0.00087 2.11727 R8 2.12581 -0.00009 0.00000 0.00021 0.00021 2.12602 R9 5.10423 -0.00018 0.00000 -0.03699 -0.03699 5.06724 R10 2.71583 0.00227 0.00000 0.00783 0.00785 2.72368 R11 2.72537 -0.00052 0.00000 -0.00284 -0.00289 2.72248 R12 2.07095 -0.00013 0.00000 -0.00072 -0.00072 2.07023 R13 4.99140 0.00160 0.00000 0.03554 0.03551 5.02691 R14 2.07090 -0.00046 0.00000 -0.00058 -0.00058 2.07032 R15 2.57139 -0.00070 0.00000 -0.00398 -0.00398 2.56741 R16 2.81423 0.00282 0.00000 0.00883 0.00883 2.82306 R17 2.05826 0.00043 0.00000 0.00107 0.00107 2.05933 R18 2.81465 0.00147 0.00000 0.00614 0.00617 2.82082 R19 2.05844 0.00015 0.00000 0.00083 0.00083 2.05927 R20 2.12579 0.00025 0.00000 0.00034 0.00034 2.12613 R21 2.11478 -0.00014 0.00000 0.00036 0.00036 2.11513 R22 2.11534 -0.00004 0.00000 0.00039 0.00039 2.11573 R23 2.12558 -0.00007 0.00000 0.00025 0.00025 2.12583 R24 2.66393 0.00021 0.00000 0.00047 0.00043 2.66436 R25 2.30356 0.00059 0.00000 -0.00047 -0.00047 2.30309 R26 2.66580 0.00105 0.00000 -0.00093 -0.00095 2.66485 R27 2.30274 0.00098 0.00000 0.00015 0.00015 2.30289 A1 1.95228 0.00074 0.00000 0.00766 0.00718 1.95946 A2 1.92733 -0.00016 0.00000 0.00130 0.00136 1.92870 A3 1.96221 0.00014 0.00000 0.00006 0.00024 1.96245 A4 1.81527 -0.00016 0.00000 -0.00065 -0.00055 1.81472 A5 1.90814 -0.00067 0.00000 -0.00431 -0.00413 1.90401 A6 1.89213 0.00006 0.00000 -0.00450 -0.00458 1.88755 A7 1.96403 -0.00032 0.00000 -0.00199 -0.00264 1.96138 A8 1.94342 0.00030 0.00000 0.00739 0.00759 1.95102 A9 1.94137 0.00003 0.00000 -0.00723 -0.00709 1.93428 A10 1.91751 0.00007 0.00000 -0.00344 -0.00318 1.91433 A11 1.81082 -0.00016 0.00000 0.00121 0.00135 1.81217 A12 1.88073 0.00006 0.00000 0.00373 0.00364 1.88437 A13 1.94974 0.00014 0.00000 -0.01307 -0.01316 1.93659 A14 1.65189 0.00011 0.00000 0.01344 0.01358 1.66547 A15 1.04903 -0.00003 0.00000 0.01396 0.01393 1.06296 A16 2.07558 -0.00037 0.00000 0.00244 0.00223 2.07781 A17 2.09437 0.00013 0.00000 -0.00437 -0.00418 2.09019 A18 2.11076 0.00024 0.00000 0.00318 0.00304 2.11380 A19 2.07266 0.00022 0.00000 0.00461 0.00438 2.07705 A20 1.72525 -0.00020 0.00000 -0.01811 -0.01794 1.70731 A21 2.12101 -0.00025 0.00000 -0.00762 -0.00745 2.11356 A22 1.88474 -0.00003 0.00000 0.00950 0.00941 1.89415 A23 2.08911 0.00004 0.00000 0.00319 0.00322 2.09233 A24 1.07500 0.00032 0.00000 0.01296 0.01289 1.08789 A25 1.84858 -0.00009 0.00000 -0.01257 -0.01267 1.83591 A26 1.58007 0.00003 0.00000 0.01287 0.01290 1.59297 A27 1.38259 0.00020 0.00000 0.00416 0.00424 1.38683 A28 1.88102 0.00033 0.00000 0.00076 0.00077 1.88179 A29 2.25965 -0.00035 0.00000 0.00039 0.00045 2.26010 A30 2.13940 0.00001 0.00000 -0.00153 -0.00162 2.13778 A31 1.79102 0.00005 0.00000 0.01435 0.01427 1.80529 A32 1.64305 -0.00005 0.00000 -0.00089 -0.00088 1.64217 A33 1.38187 -0.00005 0.00000 -0.00545 -0.00544 1.37643 A34 1.88070 0.00070 0.00000 0.00315 0.00308 1.88378 A35 2.25935 -0.00024 0.00000 0.00126 0.00133 2.26068 A36 2.14000 -0.00046 0.00000 -0.00511 -0.00515 2.13484 A37 1.94940 -0.00014 0.00000 0.00774 0.00709 1.95649 A38 1.82295 -0.00031 0.00000 -0.00333 -0.00324 1.81971 A39 1.90099 0.00015 0.00000 0.00171 0.00203 1.90302 A40 1.92678 0.00036 0.00000 0.00403 0.00419 1.93096 A41 1.96862 -0.00009 0.00000 -0.00945 -0.00928 1.95934 A42 1.88853 0.00002 0.00000 -0.00039 -0.00048 1.88805 A43 1.95724 -0.00008 0.00000 0.00242 0.00186 1.95910 A44 1.91891 -0.00021 0.00000 -0.00645 -0.00622 1.91270 A45 1.80975 -0.00003 0.00000 0.00317 0.00330 1.81304 A46 1.95034 0.00021 0.00000 0.00209 0.00222 1.95256 A47 1.93926 0.00009 0.00000 -0.00107 -0.00091 1.93835 A48 1.88205 -0.00001 0.00000 -0.00029 -0.00037 1.88168 A49 1.89656 -0.00133 0.00000 -0.00559 -0.00559 1.89097 A50 2.35174 0.00055 0.00000 0.00271 0.00271 2.35445 A51 2.03489 0.00078 0.00000 0.00289 0.00288 2.03777 A52 1.87041 0.00149 0.00000 0.00718 0.00716 1.87757 A53 1.89604 -0.00119 0.00000 -0.00546 -0.00541 1.89063 A54 2.35974 -0.00082 0.00000 -0.00744 -0.00747 2.35227 A55 2.02741 0.00200 0.00000 0.01290 0.01287 2.04028 D1 0.88602 0.00014 0.00000 -0.02815 -0.02827 0.85775 D2 -1.14252 0.00021 0.00000 -0.02935 -0.02936 -1.17187 D3 -2.22479 -0.00008 0.00000 -0.03473 -0.03478 -2.25957 D4 -1.12672 -0.00001 0.00000 -0.03277 -0.03280 -1.15952 D5 3.12792 0.00006 0.00000 -0.03397 -0.03388 3.09404 D6 2.04565 -0.00023 0.00000 -0.03935 -0.03931 2.00635 D7 3.04079 -0.00007 0.00000 -0.02796 -0.02807 3.01272 D8 1.01225 0.00000 0.00000 -0.02916 -0.02915 0.98310 D9 -0.07002 -0.00029 0.00000 -0.03455 -0.03457 -0.10460 D10 -0.17693 0.00014 0.00000 0.05518 0.05526 -0.12167 D11 2.00425 0.00021 0.00000 0.05481 0.05483 2.05908 D12 -2.27059 0.00009 0.00000 0.05328 0.05336 -2.21722 D13 1.90327 0.00024 0.00000 0.06025 0.06024 1.96352 D14 -2.19874 0.00030 0.00000 0.05988 0.05982 -2.13892 D15 -0.19038 0.00019 0.00000 0.05835 0.05835 -0.13203 D16 -2.36191 -0.00007 0.00000 0.05283 0.05289 -2.30902 D17 -0.18073 -0.00001 0.00000 0.05246 0.05246 -0.12827 D18 1.82762 -0.00013 0.00000 0.05092 0.05099 1.87862 D19 -0.69529 0.00025 0.00000 -0.03120 -0.03113 -0.72641 D20 1.24662 0.00009 0.00000 -0.04485 -0.04476 1.20186 D21 2.41610 0.00046 0.00000 -0.02494 -0.02489 2.39120 D22 -2.85703 0.00016 0.00000 -0.03081 -0.03074 -2.88777 D23 -0.91512 0.00001 0.00000 -0.04446 -0.04438 -0.95949 D24 0.25436 0.00037 0.00000 -0.02455 -0.02451 0.22985 D25 1.32808 -0.00014 0.00000 -0.03564 -0.03567 1.29241 D26 -3.01319 -0.00029 0.00000 -0.04929 -0.04931 -3.06250 D27 -1.84372 0.00008 0.00000 -0.02937 -0.02944 -1.87316 D28 -0.18545 -0.00017 0.00000 0.06106 0.06105 -0.12440 D29 1.89721 0.00000 0.00000 0.06788 0.06780 1.96501 D30 -2.37141 -0.00007 0.00000 0.06653 0.06652 -2.30489 D31 1.99059 0.00005 0.00000 0.06664 0.06663 2.05722 D32 -2.20993 0.00022 0.00000 0.07347 0.07338 -2.13656 D33 -0.19537 0.00015 0.00000 0.07212 0.07210 -0.12327 D34 -2.28583 0.00006 0.00000 0.07005 0.07012 -2.21571 D35 -0.20317 0.00023 0.00000 0.07687 0.07686 -0.12631 D36 1.81139 0.00016 0.00000 0.07552 0.07559 1.88698 D37 1.07455 0.00015 0.00000 0.00045 0.00020 1.07474 D38 -0.83206 -0.00057 0.00000 -0.00480 -0.00501 -0.83707 D39 -2.96892 -0.00011 0.00000 0.00006 -0.00012 -2.96905 D40 -1.08416 0.00047 0.00000 -0.00474 -0.00468 -1.08884 D41 -2.99077 -0.00025 0.00000 -0.00999 -0.00988 -3.00065 D42 1.15555 0.00021 0.00000 -0.00513 -0.00500 1.15055 D43 3.04797 0.00024 0.00000 0.00392 0.00378 3.05174 D44 1.14136 -0.00048 0.00000 -0.00133 -0.00143 1.13993 D45 -0.99550 -0.00002 0.00000 0.00352 0.00345 -0.99205 D46 -0.99609 -0.00013 0.00000 -0.04755 -0.04765 -1.04374 D47 -3.01623 0.00011 0.00000 -0.05061 -0.05060 -3.06682 D48 1.15189 -0.00010 0.00000 -0.04648 -0.04657 1.10532 D49 0.90004 -0.00012 0.00000 -0.03805 -0.03823 0.86181 D50 -1.12009 0.00013 0.00000 -0.04112 -0.04117 -1.16126 D51 3.04802 -0.00009 0.00000 -0.03698 -0.03715 3.01088 D52 -2.16672 -0.00018 0.00000 -0.05707 -0.05711 -2.22383 D53 2.09633 0.00006 0.00000 -0.06014 -0.06005 2.03628 D54 -0.01874 -0.00016 0.00000 -0.05600 -0.05603 -0.07477 D55 1.35126 0.00005 0.00000 -0.02918 -0.02915 1.32210 D56 -0.81249 0.00022 0.00000 -0.02409 -0.02405 -0.83654 D57 -2.91551 0.00002 0.00000 -0.02440 -0.02446 -2.93997 D58 -0.70765 -0.00005 0.00000 -0.02335 -0.02326 -0.73091 D59 -2.87140 0.00012 0.00000 -0.01826 -0.01816 -2.88955 D60 1.30877 -0.00008 0.00000 -0.01858 -0.01857 1.29020 D61 2.35839 0.00002 0.00000 -0.00449 -0.00443 2.35396 D62 0.19464 0.00019 0.00000 0.00060 0.00067 0.19531 D63 -1.90838 -0.00001 0.00000 0.00029 0.00026 -1.90812 D64 1.18004 -0.00020 0.00000 -0.00732 -0.00729 1.17275 D65 3.07667 0.00015 0.00000 -0.00395 -0.00403 3.07264 D66 -1.05767 0.00012 0.00000 -0.00884 -0.00889 -1.06656 D67 -0.98808 -0.00034 0.00000 -0.00738 -0.00706 -0.99514 D68 0.90855 0.00001 0.00000 -0.00401 -0.00380 0.90475 D69 3.05740 -0.00001 0.00000 -0.00890 -0.00866 3.04874 D70 -2.98854 -0.00043 0.00000 -0.00820 -0.00817 -2.99671 D71 -1.09191 -0.00008 0.00000 -0.00483 -0.00491 -1.09682 D72 1.05694 -0.00010 0.00000 -0.00972 -0.00977 1.04717 D73 -0.05743 -0.00004 0.00000 0.00885 0.00879 -0.04864 D74 1.66329 0.00012 0.00000 0.01388 0.01385 1.67714 D75 -1.56315 0.00003 0.00000 0.00413 0.00410 -1.55906 D76 -1.72994 -0.00014 0.00000 -0.00110 -0.00113 -1.73107 D77 -0.00922 0.00001 0.00000 0.00393 0.00394 -0.00528 D78 3.04752 -0.00007 0.00000 -0.00582 -0.00582 3.04170 D79 1.49614 0.00005 0.00000 0.00417 0.00414 1.50029 D80 -3.06633 0.00021 0.00000 0.00920 0.00921 -3.05712 D81 -0.00958 0.00013 0.00000 -0.00054 -0.00055 -0.01013 D82 -1.85942 0.00004 0.00000 0.00218 0.00225 -1.85718 D83 1.28053 0.00008 0.00000 0.00539 0.00544 1.28597 D84 0.00660 -0.00002 0.00000 -0.00666 -0.00666 -0.00006 D85 -3.13664 0.00003 0.00000 -0.00345 -0.00347 -3.14011 D86 3.07080 -0.00022 0.00000 -0.01139 -0.01137 3.05943 D87 -0.07243 -0.00017 0.00000 -0.00818 -0.00818 -0.08061 D88 1.83570 0.00012 0.00000 0.01542 0.01534 1.85105 D89 -1.30540 0.00011 0.00000 0.01915 0.01909 -1.28631 D90 0.00897 -0.00002 0.00000 -0.00001 -0.00001 0.00896 D91 -3.13213 -0.00003 0.00000 0.00373 0.00374 -3.12839 D92 -3.05486 0.00005 0.00000 0.00859 0.00856 -3.04630 D93 0.08723 0.00004 0.00000 0.01232 0.01230 0.09953 D94 -0.00088 0.00001 0.00000 0.00654 0.00656 0.00568 D95 -3.14116 -0.00003 0.00000 0.00399 0.00403 -3.13714 D96 -0.00468 0.00001 0.00000 -0.00413 -0.00417 -0.00885 D97 3.13653 0.00002 0.00000 -0.00707 -0.00715 3.12937 Item Value Threshold Converged? Maximum Force 0.002823 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.150725 0.001800 NO RMS Displacement 0.029638 0.001200 NO Predicted change in Energy=-2.135093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426343 -0.549073 2.385071 2 6 0 2.918644 -0.933637 -0.017649 3 6 0 2.481231 1.401284 0.798976 4 6 0 2.133215 -1.234119 1.154299 5 6 0 -0.325676 -0.286975 0.789557 6 6 0 -0.163513 1.039492 0.544573 7 6 0 3.204374 0.618200 -0.171190 8 6 0 2.537784 1.020948 2.187388 9 6 0 -0.435097 -0.984925 -0.526737 10 8 0 -0.331406 -0.020760 -1.550212 11 6 0 -0.155986 1.236023 -0.935129 12 8 0 -0.033219 2.198429 -1.672547 13 8 0 -0.587289 -2.142375 -0.876709 14 1 0 3.440907 -0.847218 2.770259 15 1 0 1.673189 -0.764780 3.183720 16 1 0 2.437632 -1.323010 -0.951638 17 1 0 3.944231 -1.389473 0.060502 18 1 0 1.858487 2.239008 0.466453 19 1 0 1.313369 -1.958077 1.091028 20 1 0 -0.450885 -0.806102 1.739495 21 1 0 -0.131634 1.875015 1.243407 22 1 0 4.313802 0.713044 -0.009878 23 1 0 2.976481 0.929136 -1.221986 24 1 0 1.746894 1.532560 2.792561 25 1 0 3.536084 1.279354 2.636958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482603 0.000000 3 C 2.514479 2.511984 0.000000 4 C 1.438754 1.442446 2.681925 0.000000 5 C 3.191860 3.405198 3.275520 2.660126 0.000000 6 C 3.552228 3.702569 2.681470 3.288774 1.358613 7 C 2.915875 1.585375 1.441312 2.517019 3.768770 8 C 1.586337 2.971135 1.440674 2.513220 3.444416 9 C 4.105659 3.392548 3.994556 3.079644 1.493900 10 O 4.834330 3.707413 3.930880 3.854993 2.354872 11 C 4.569324 3.873311 3.160592 3.963301 2.307132 12 O 5.482926 4.611075 3.614737 4.946401 3.510658 13 O 4.718029 3.806653 4.978078 3.514409 2.507468 14 H 1.125434 2.837721 3.140493 2.114492 4.292343 15 H 1.118754 3.439250 3.321411 2.133180 3.155278 16 H 3.425308 1.120411 3.238570 2.129681 3.426515 17 H 2.900668 1.125044 3.236362 2.121392 4.469803 18 H 3.431756 3.379935 1.095519 3.551228 3.354930 19 H 2.213267 2.203532 3.568544 1.095567 2.360072 20 H 2.959944 3.802308 3.788724 2.683883 1.089749 21 H 3.704437 4.333934 2.692397 3.847623 2.217619 22 H 3.300185 2.158259 2.118074 3.146698 4.812889 23 H 3.936828 2.218939 2.133656 3.322273 4.053329 24 H 2.227307 3.918215 2.128583 3.238466 3.408560 25 H 2.153629 3.510769 2.122677 3.237879 4.558450 6 7 8 9 10 6 C 0.000000 7 C 3.468784 0.000000 8 C 3.161675 2.483835 0.000000 9 C 2.306453 3.992765 4.497558 0.000000 10 O 2.353815 3.848598 4.825667 1.409917 0.000000 11 C 1.492715 3.501046 4.129500 2.275368 1.410179 12 O 2.505141 3.902973 4.784936 3.407070 2.242473 13 O 3.510542 4.742915 5.400129 1.218743 2.240610 14 H 4.637370 3.294771 2.155322 5.090438 5.794812 15 H 3.687000 3.938602 2.220142 4.273269 5.194427 16 H 3.819165 2.228293 3.918885 2.923596 3.117966 17 H 4.796640 2.152167 3.508827 4.437007 4.769575 18 H 2.352323 2.201140 2.215114 4.079301 3.737528 19 H 3.386032 3.436030 3.402321 2.573193 3.665328 20 H 2.217350 4.363516 3.531411 2.273331 3.384259 21 H 1.089718 3.835312 2.957419 3.377093 3.382038 22 H 4.523310 1.125099 2.842010 5.069742 4.948642 23 H 3.604507 1.119280 3.438708 3.973143 3.457188 24 H 2.991024 3.426970 1.119594 4.702824 5.058835 25 H 4.257068 2.903937 1.124939 5.559335 5.846380 11 12 13 14 15 11 C 0.000000 12 O 1.218639 0.000000 13 O 3.406320 4.447801 0.000000 14 H 5.568432 6.409683 5.586070 0.000000 15 H 4.930924 5.939340 4.847124 1.817299 0.000000 16 H 3.643594 4.361806 3.134825 3.884000 4.242309 17 H 4.969536 5.629974 4.688273 2.808942 3.911824 18 H 2.651134 2.855786 5.194461 4.163696 4.054703 19 H 4.057905 5.169834 2.741980 2.929205 2.435731 20 H 3.377996 4.565488 2.940877 4.026191 2.568887 21 H 2.270446 2.935484 4.565297 4.743932 3.740418 22 H 4.594410 4.885430 5.738076 3.305378 4.399531 23 H 3.160509 3.297333 4.717399 4.394217 4.896751 24 H 4.195779 4.852769 5.693602 2.921220 2.331568 25 H 5.137418 5.670666 6.407518 2.132870 2.819186 16 17 18 19 20 16 H 0.000000 17 H 1.816229 0.000000 18 H 3.877417 4.204878 0.000000 19 H 2.416561 2.882140 4.278174 0.000000 20 H 3.981573 4.740926 4.028216 2.204574 0.000000 21 H 4.652604 5.354328 2.167194 4.099250 2.745253 22 H 2.924456 2.135911 2.929852 4.165271 5.298146 23 H 2.331439 2.820862 2.411743 4.056103 4.850594 24 H 4.759247 4.564068 2.433578 3.907392 3.377650 25 H 4.566937 3.731936 2.906263 4.220346 4.588081 21 22 23 24 25 21 H 0.000000 22 H 4.762647 0.000000 23 H 4.078386 1.817781 0.000000 24 H 2.458866 3.887711 4.241768 0.000000 25 H 3.968496 2.816255 3.915004 1.813706 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389806 -0.835185 0.747445 2 6 0 1.287963 -0.736793 -1.475071 3 6 0 1.454252 1.346588 -0.081536 4 6 0 1.396342 -1.333373 -0.166256 5 6 0 -0.758652 -0.670992 1.245665 6 6 0 -0.780668 0.687442 1.245470 7 6 0 1.419995 0.842470 -1.431378 8 6 0 2.357679 0.746340 0.866652 9 6 0 -1.660839 -1.142974 0.152492 10 8 0 -2.211442 -0.013559 -0.487138 11 6 0 -1.690626 1.132196 0.148944 12 8 0 -2.049129 2.213725 -0.283319 13 8 0 -1.999086 -2.233783 -0.273019 14 1 0 3.424461 -1.057952 0.364737 15 1 0 2.292534 -1.281184 1.768833 16 1 0 0.331251 -1.021564 -1.983919 17 1 0 2.140882 -1.059838 -2.133778 18 1 0 0.760830 2.139031 0.220727 19 1 0 0.712113 -2.137801 0.125281 20 1 0 -0.269694 -1.356141 1.937796 21 1 0 -0.321452 1.388621 1.941855 22 1 0 2.391212 1.054094 -1.958447 23 1 0 0.590951 1.294865 -2.032055 24 1 0 2.112259 1.038535 1.919212 25 1 0 3.420408 1.053954 0.663012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1510612 0.7164201 0.5880715 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0403573448 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000741 0.000131 0.001462 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.692130553239E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.000666183 0.000315646 0.001125760 2 6 -0.000041455 0.001024479 0.000389905 3 6 -0.000092745 -0.000398344 -0.001112579 4 6 -0.000171999 -0.000705446 -0.001085257 5 6 -0.000202515 -0.001100929 -0.000768129 6 6 -0.000076658 0.000661870 -0.000190079 7 6 -0.000192789 -0.000517055 0.000522409 8 6 0.000048350 0.000229917 0.000370715 9 6 -0.000057171 0.000880482 0.000898912 10 8 0.000044585 0.000109826 -0.000726436 11 6 0.000196888 -0.000303506 0.000994878 12 8 -0.000177108 -0.000497181 -0.000119718 13 8 0.000163706 0.000244106 0.000042536 14 1 -0.000016298 -0.000052532 0.000176377 15 1 -0.000073436 -0.000046384 -0.000044671 16 1 -0.000030706 -0.000040654 0.000121774 17 1 -0.000041334 -0.000030066 -0.000064161 18 1 0.000083622 0.000072433 -0.000125047 19 1 -0.000162986 0.000067647 -0.000330366 20 1 -0.000024035 0.000003326 -0.000142823 21 1 0.000055930 -0.000107618 0.000062270 22 1 -0.000094779 0.000104050 0.000027884 23 1 0.000036763 -0.000007098 0.000000273 24 1 0.000083778 0.000136282 0.000085265 25 1 0.000076208 -0.000043251 -0.000109692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125760 RMS 0.000419485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001214450 RMS 0.000198505 Search for a saddle point. Step number 56 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 49 50 51 52 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02174 -0.00056 0.00178 0.00456 0.00678 Eigenvalues --- 0.00718 0.01191 0.01267 0.01559 0.01795 Eigenvalues --- 0.02247 0.02656 0.02954 0.03044 0.03299 Eigenvalues --- 0.03602 0.03727 0.03789 0.03946 0.04056 Eigenvalues --- 0.04098 0.04207 0.04302 0.04566 0.04933 Eigenvalues --- 0.05341 0.05554 0.06164 0.06722 0.06992 Eigenvalues --- 0.07243 0.07721 0.07911 0.08448 0.09237 Eigenvalues --- 0.09506 0.11233 0.11718 0.13148 0.15471 Eigenvalues --- 0.15645 0.16387 0.20678 0.22204 0.27887 Eigenvalues --- 0.31403 0.34912 0.35362 0.36349 0.36845 Eigenvalues --- 0.37432 0.37658 0.37771 0.38040 0.38052 Eigenvalues --- 0.38362 0.39479 0.39811 0.40655 0.42624 Eigenvalues --- 0.43583 0.44605 0.45852 0.50020 0.50699 Eigenvalues --- 0.70838 0.95730 1.29150 1.32039 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D9 D63 1 -0.54013 -0.53819 -0.17843 -0.16880 0.14739 D27 D3 D52 D53 D62 1 0.14016 -0.13741 -0.12720 -0.12697 0.12579 RFO step: Lambda0=1.659248003D-06 Lambda=-6.08258814D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06322722 RMS(Int)= 0.00249114 Iteration 2 RMS(Cart)= 0.00307882 RMS(Int)= 0.00065095 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00065094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71885 0.00121 0.00000 0.01271 0.01247 2.73132 R2 2.99774 0.00026 0.00000 0.00477 0.00446 3.00220 R3 2.12676 0.00006 0.00000 -0.00107 -0.00107 2.12569 R4 2.11414 0.00003 0.00000 -0.00018 -0.00018 2.11396 R5 2.72583 -0.00041 0.00000 -0.00398 -0.00418 2.72165 R6 2.99592 -0.00068 0.00000 -0.00145 -0.00137 2.99455 R7 2.11727 -0.00007 0.00000 -0.00177 -0.00177 2.11550 R8 2.12602 -0.00003 0.00000 0.00047 0.00047 2.12650 R9 5.06724 0.00007 0.00000 -0.04130 -0.04104 5.02620 R10 2.72368 -0.00060 0.00000 -0.00468 -0.00443 2.71926 R11 2.72248 0.00054 0.00000 0.00567 0.00567 2.72815 R12 2.07023 0.00005 0.00000 0.00064 0.00064 2.07087 R13 5.02691 -0.00003 0.00000 0.01848 0.01834 5.04525 R14 2.07032 0.00010 0.00000 -0.00048 -0.00048 2.06985 R15 2.56741 0.00026 0.00000 0.00443 0.00476 2.57217 R16 2.82306 -0.00091 0.00000 -0.01190 -0.01186 2.81120 R17 2.05933 -0.00012 0.00000 -0.00108 -0.00108 2.05824 R18 2.82082 -0.00047 0.00000 -0.00579 -0.00577 2.81505 R19 2.05927 -0.00004 0.00000 -0.00062 -0.00062 2.05865 R20 2.12613 -0.00008 0.00000 -0.00036 -0.00036 2.12577 R21 2.11513 -0.00001 0.00000 0.00168 0.00168 2.11682 R22 2.11573 0.00005 0.00000 -0.00072 -0.00072 2.11501 R23 2.12583 0.00001 0.00000 0.00000 0.00000 2.12582 R24 2.66436 -0.00007 0.00000 0.00050 0.00043 2.66478 R25 2.30309 -0.00026 0.00000 0.00025 0.00025 2.30334 R26 2.66485 -0.00028 0.00000 0.00010 0.00002 2.66487 R27 2.30289 -0.00034 0.00000 0.00011 0.00011 2.30300 A1 1.95946 -0.00039 0.00000 -0.00173 -0.00426 1.95520 A2 1.92870 0.00013 0.00000 0.00158 0.00223 1.93093 A3 1.96245 0.00006 0.00000 -0.00555 -0.00485 1.95760 A4 1.81472 0.00011 0.00000 0.00095 0.00169 1.81641 A5 1.90401 0.00018 0.00000 0.00536 0.00623 1.91024 A6 1.88755 -0.00009 0.00000 0.00002 -0.00037 1.88718 A7 1.96138 0.00033 0.00000 0.00501 0.00107 1.96245 A8 1.95102 -0.00016 0.00000 0.00359 0.00479 1.95580 A9 1.93428 -0.00007 0.00000 -0.00560 -0.00469 1.92959 A10 1.91433 -0.00012 0.00000 -0.00808 -0.00666 1.90767 A11 1.81217 -0.00001 0.00000 0.00342 0.00453 1.81670 A12 1.88437 0.00003 0.00000 0.00139 0.00081 1.88518 A13 1.93659 -0.00006 0.00000 -0.00917 -0.00981 1.92678 A14 1.66547 0.00015 0.00000 0.01254 0.01308 1.67855 A15 1.06296 0.00002 0.00000 0.01531 0.01550 1.07846 A16 2.07781 -0.00003 0.00000 0.00140 0.00051 2.07832 A17 2.09019 0.00000 0.00000 -0.00034 0.00016 2.09035 A18 2.11380 0.00003 0.00000 0.00012 0.00026 2.11405 A19 2.07705 -0.00019 0.00000 -0.01050 -0.01100 2.06604 A20 1.70731 0.00026 0.00000 -0.03457 -0.03373 1.67357 A21 2.11356 0.00025 0.00000 0.01502 0.01438 2.12794 A22 1.89415 -0.00012 0.00000 0.05163 0.05065 1.94480 A23 2.09233 -0.00006 0.00000 -0.00489 -0.00390 2.08843 A24 1.08789 -0.00009 0.00000 -0.02457 -0.02346 1.06442 A25 1.83591 -0.00009 0.00000 -0.01735 -0.01814 1.81777 A26 1.59297 0.00005 0.00000 0.02070 0.02109 1.61406 A27 1.38683 0.00001 0.00000 -0.00346 -0.00329 1.38354 A28 1.88179 -0.00012 0.00000 -0.00030 -0.00042 1.88137 A29 2.26010 0.00011 0.00000 -0.00360 -0.00339 2.25671 A30 2.13778 0.00002 0.00000 0.00414 0.00406 2.14184 A31 1.80529 0.00005 0.00000 0.01976 0.01926 1.82454 A32 1.64217 -0.00006 0.00000 -0.01505 -0.01488 1.62728 A33 1.37643 0.00003 0.00000 -0.00579 -0.00544 1.37099 A34 1.88378 -0.00024 0.00000 -0.00390 -0.00398 1.87979 A35 2.26068 0.00014 0.00000 -0.00114 -0.00089 2.25979 A36 2.13484 0.00010 0.00000 0.00519 0.00502 2.13987 A37 1.95649 0.00010 0.00000 0.00809 0.00463 1.96113 A38 1.81971 0.00009 0.00000 -0.00338 -0.00244 1.81727 A39 1.90302 -0.00009 0.00000 0.00459 0.00587 1.90890 A40 1.93096 -0.00008 0.00000 0.00118 0.00201 1.93297 A41 1.95934 -0.00002 0.00000 -0.00691 -0.00593 1.95341 A42 1.88805 0.00001 0.00000 -0.00358 -0.00410 1.88395 A43 1.95910 0.00002 0.00000 0.00582 0.00356 1.96267 A44 1.91270 0.00006 0.00000 -0.00227 -0.00153 1.91116 A45 1.81304 -0.00002 0.00000 -0.00136 -0.00064 1.81240 A46 1.95256 -0.00002 0.00000 -0.00108 -0.00035 1.95220 A47 1.93835 -0.00004 0.00000 -0.00630 -0.00582 1.93253 A48 1.88168 0.00000 0.00000 0.00519 0.00484 1.88653 A49 1.89097 0.00049 0.00000 0.00639 0.00649 1.89746 A50 2.35445 -0.00021 0.00000 -0.00272 -0.00278 2.35166 A51 2.03777 -0.00028 0.00000 -0.00365 -0.00372 2.03405 A52 1.87757 -0.00055 0.00000 -0.00811 -0.00811 1.86946 A53 1.89063 0.00042 0.00000 0.00594 0.00603 1.89666 A54 2.35227 0.00026 0.00000 0.00817 0.00812 2.36039 A55 2.04028 -0.00068 0.00000 -0.01410 -0.01415 2.02613 D1 0.85775 -0.00006 0.00000 -0.04063 -0.04112 0.81663 D2 -1.17187 -0.00001 0.00000 -0.07544 -0.07516 -1.24703 D3 -2.25957 -0.00002 0.00000 -0.02299 -0.02284 -2.28241 D4 -1.15952 -0.00005 0.00000 -0.04176 -0.04202 -1.20154 D5 3.09404 0.00000 0.00000 -0.07657 -0.07606 3.01798 D6 2.00635 -0.00001 0.00000 -0.02412 -0.02374 1.98261 D7 3.01272 -0.00007 0.00000 -0.03910 -0.03980 2.97291 D8 0.98310 -0.00002 0.00000 -0.07391 -0.07385 0.90925 D9 -0.10460 -0.00003 0.00000 -0.02146 -0.02153 -0.12612 D10 -0.12167 -0.00001 0.00000 0.11187 0.11175 -0.00992 D11 2.05908 0.00002 0.00000 0.11296 0.11272 2.17180 D12 -2.21722 0.00004 0.00000 0.11723 0.11728 -2.09994 D13 1.96352 0.00002 0.00000 0.11345 0.11325 2.07677 D14 -2.13892 0.00005 0.00000 0.11454 0.11422 -2.02470 D15 -0.13203 0.00007 0.00000 0.11881 0.11878 -0.01325 D16 -2.30902 0.00005 0.00000 0.11629 0.11643 -2.19259 D17 -0.12827 0.00008 0.00000 0.11738 0.11739 -0.01087 D18 1.87862 0.00010 0.00000 0.12165 0.12196 2.00058 D19 -0.72641 -0.00015 0.00000 -0.10061 -0.10014 -0.82655 D20 1.20186 -0.00001 0.00000 -0.11361 -0.11361 1.08825 D21 2.39120 -0.00018 0.00000 -0.11774 -0.11773 2.27347 D22 -2.88777 -0.00012 0.00000 -0.09648 -0.09580 -2.98357 D23 -0.95949 0.00002 0.00000 -0.10947 -0.10928 -1.06877 D24 0.22985 -0.00015 0.00000 -0.11361 -0.11339 0.11646 D25 1.29241 -0.00001 0.00000 -0.09682 -0.09684 1.19558 D26 -3.06250 0.00013 0.00000 -0.10982 -0.11031 3.11038 D27 -1.87316 -0.00004 0.00000 -0.11395 -0.11442 -1.98758 D28 -0.12440 0.00001 0.00000 0.14845 0.14845 0.02405 D29 1.96501 0.00002 0.00000 0.15204 0.15180 2.11681 D30 -2.30489 0.00003 0.00000 0.14828 0.14847 -2.15642 D31 2.05722 -0.00005 0.00000 0.15068 0.15044 2.20766 D32 -2.13656 -0.00004 0.00000 0.15427 0.15378 -1.98277 D33 -0.12327 -0.00003 0.00000 0.15051 0.15045 0.02718 D34 -2.21571 -0.00007 0.00000 0.15047 0.15073 -2.06498 D35 -0.12631 -0.00006 0.00000 0.15406 0.15408 0.02777 D36 1.88698 -0.00005 0.00000 0.15029 0.15075 2.03773 D37 1.07474 -0.00023 0.00000 -0.02043 -0.02151 1.05323 D38 -0.83707 0.00003 0.00000 -0.01535 -0.01609 -0.85316 D39 -2.96905 -0.00009 0.00000 -0.02370 -0.02441 -2.99346 D40 -1.08884 -0.00026 0.00000 -0.02520 -0.02524 -1.11408 D41 -3.00065 0.00000 0.00000 -0.02012 -0.01982 -3.02047 D42 1.15055 -0.00011 0.00000 -0.02846 -0.02814 1.12241 D43 3.05174 -0.00021 0.00000 -0.01406 -0.01439 3.03735 D44 1.13993 0.00006 0.00000 -0.00898 -0.00897 1.13096 D45 -0.99205 -0.00006 0.00000 -0.01732 -0.01729 -1.00934 D46 -1.04374 0.00004 0.00000 -0.08785 -0.08790 -1.13165 D47 -3.06682 -0.00008 0.00000 -0.08938 -0.08902 3.12735 D48 1.10532 -0.00002 0.00000 -0.08090 -0.08115 1.02417 D49 0.86181 0.00018 0.00000 -0.07744 -0.07782 0.78400 D50 -1.16126 0.00006 0.00000 -0.07898 -0.07893 -1.24019 D51 3.01088 0.00012 0.00000 -0.07050 -0.07106 2.93981 D52 -2.22383 0.00005 0.00000 -0.10140 -0.10144 -2.32527 D53 2.03628 -0.00007 0.00000 -0.10294 -0.10255 1.93373 D54 -0.07477 -0.00001 0.00000 -0.09446 -0.09469 -0.16946 D55 1.32210 -0.00002 0.00000 -0.06285 -0.06324 1.25886 D56 -0.83654 -0.00010 0.00000 -0.06344 -0.06365 -0.90019 D57 -2.93997 -0.00005 0.00000 -0.06495 -0.06555 -3.00553 D58 -0.73091 -0.00004 0.00000 -0.06078 -0.06043 -0.79134 D59 -2.88955 -0.00012 0.00000 -0.06137 -0.06084 -2.95039 D60 1.29020 -0.00007 0.00000 -0.06288 -0.06275 1.22745 D61 2.35396 0.00009 0.00000 -0.03650 -0.03648 2.31747 D62 0.19531 0.00001 0.00000 -0.03708 -0.03689 0.15842 D63 -1.90812 0.00006 0.00000 -0.03859 -0.03880 -1.94692 D64 1.17275 0.00000 0.00000 -0.01174 -0.01198 1.16077 D65 3.07264 -0.00012 0.00000 -0.00798 -0.00860 3.06404 D66 -1.06656 -0.00012 0.00000 -0.00771 -0.00846 -1.07501 D67 -0.99514 0.00014 0.00000 -0.00302 -0.00173 -0.99687 D68 0.90475 0.00002 0.00000 0.00074 0.00165 0.90640 D69 3.04874 0.00002 0.00000 0.00101 0.00180 3.05054 D70 -2.99671 0.00017 0.00000 0.02751 0.02823 -2.96849 D71 -1.09682 0.00004 0.00000 0.03128 0.03161 -1.06522 D72 1.04717 0.00005 0.00000 0.03154 0.03175 1.07892 D73 -0.04864 0.00012 0.00000 0.02703 0.02726 -0.02138 D74 1.67714 0.00000 0.00000 0.01668 0.01678 1.69393 D75 -1.55906 0.00002 0.00000 0.01878 0.01895 -1.54011 D76 -1.73107 0.00013 0.00000 0.01060 0.01077 -1.72030 D77 -0.00528 0.00002 0.00000 0.00025 0.00030 -0.00499 D78 3.04170 0.00003 0.00000 0.00235 0.00246 3.04416 D79 1.50029 0.00008 0.00000 0.00735 0.00737 1.50765 D80 -3.05712 -0.00003 0.00000 -0.00300 -0.00311 -3.06022 D81 -0.01013 -0.00002 0.00000 -0.00090 -0.00094 -0.01108 D82 -1.85718 0.00008 0.00000 0.01192 0.01249 -1.84468 D83 1.28597 0.00000 0.00000 0.00419 0.00466 1.29062 D84 -0.00006 -0.00002 0.00000 0.00062 0.00049 0.00043 D85 -3.14011 -0.00010 0.00000 -0.00712 -0.00734 3.13574 D86 3.05943 0.00004 0.00000 0.00314 0.00318 3.06261 D87 -0.08061 -0.00005 0.00000 -0.00460 -0.00466 -0.08527 D88 1.85105 -0.00002 0.00000 0.01400 0.01361 1.86465 D89 -1.28631 -0.00005 0.00000 0.01192 0.01159 -1.27472 D90 0.00896 -0.00001 0.00000 -0.00102 -0.00097 0.00799 D91 -3.12839 -0.00004 0.00000 -0.00311 -0.00299 -3.13138 D92 -3.04630 -0.00002 0.00000 -0.00258 -0.00261 -3.04891 D93 0.09953 -0.00006 0.00000 -0.00466 -0.00463 0.09490 D94 0.00568 0.00001 0.00000 -0.00129 -0.00112 0.00456 D95 -3.13714 0.00008 0.00000 0.00485 0.00510 -3.13204 D96 -0.00885 0.00000 0.00000 0.00142 0.00128 -0.00757 D97 3.12937 0.00003 0.00000 0.00313 0.00291 3.13228 Item Value Threshold Converged? Maximum Force 0.001214 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.326664 0.001800 NO RMS Displacement 0.063022 0.001200 NO Predicted change in Energy=-3.083853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381218 -0.543993 2.391699 2 6 0 2.986030 -0.945212 0.022068 3 6 0 2.469070 1.394443 0.780859 4 6 0 2.139888 -1.241797 1.149171 5 6 0 -0.333662 -0.305336 0.785047 6 6 0 -0.156871 1.027247 0.571400 7 6 0 3.165108 0.612607 -0.206508 8 6 0 2.568041 1.018185 2.171121 9 6 0 -0.457871 -0.965990 -0.542029 10 8 0 -0.348687 0.015868 -1.548278 11 6 0 -0.156301 1.253836 -0.900928 12 8 0 -0.030400 2.224465 -1.627045 13 8 0 -0.619385 -2.114483 -0.916916 14 1 0 3.354483 -0.873958 2.849087 15 1 0 1.567931 -0.719960 3.139361 16 1 0 2.610495 -1.416850 -0.921201 17 1 0 4.032207 -1.317337 0.204610 18 1 0 1.850869 2.242818 0.466228 19 1 0 1.314270 -1.952443 1.034924 20 1 0 -0.456639 -0.843090 1.724195 21 1 0 -0.109436 1.843756 1.291009 22 1 0 4.275808 0.774911 -0.132904 23 1 0 2.846379 0.874387 -1.247982 24 1 0 1.834679 1.575621 2.806799 25 1 0 3.600739 1.224273 2.566783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478291 0.000000 3 C 2.521915 2.513364 0.000000 4 C 1.445353 1.440236 2.682121 0.000000 5 C 3.163678 3.465824 3.277891 2.669831 0.000000 6 C 3.496309 3.751026 2.659750 3.279861 1.361132 7 C 2.950065 1.584650 1.438969 2.515503 3.750625 8 C 1.588697 2.940761 1.443673 2.516985 3.477469 9 C 4.104298 3.489856 3.986058 3.112006 1.487623 10 O 4.825892 3.809199 3.907058 3.879557 2.355377 11 C 4.529082 3.944868 3.121017 3.962774 2.303256 12 O 5.443396 4.676033 3.568514 4.942925 3.508568 13 O 4.734658 3.904856 4.973284 3.555824 2.500265 14 H 1.124867 2.851819 3.194865 2.121381 4.264505 15 H 1.118660 3.432093 3.293217 2.135487 3.054630 16 H 3.433620 1.119475 3.289434 2.130388 3.579777 17 H 2.847311 1.125293 3.182642 2.116311 4.519055 18 H 3.428560 3.413123 1.095858 3.562652 3.371485 19 H 2.227766 2.198903 3.549613 1.095315 2.343305 20 H 2.930606 3.841828 3.802132 2.689159 1.089175 21 H 3.621632 4.355510 2.666613 3.821023 2.219206 22 H 3.420906 2.155543 2.117330 3.205149 4.822528 23 H 3.933885 2.223391 2.128149 3.274707 3.954442 24 H 2.227953 3.928733 2.130659 3.283097 3.511009 25 H 2.155146 3.400017 2.121122 3.197688 4.581899 6 7 8 9 10 6 C 0.000000 7 C 3.436948 0.000000 8 C 3.159800 2.484774 0.000000 9 C 2.302894 3.966172 4.522641 0.000000 10 O 2.356420 3.808306 4.831756 1.410143 0.000000 11 C 1.489663 3.453281 4.112792 2.268785 1.410191 12 O 2.506489 3.850622 4.757423 3.396910 2.232803 13 O 3.507061 4.718483 5.432243 1.218878 2.238368 14 H 4.596960 3.403292 2.158317 5.103154 5.817394 15 H 3.552759 3.939740 2.226849 4.209162 5.117502 16 H 3.982435 2.221953 3.936198 3.124407 3.347039 17 H 4.814560 2.155356 3.386091 4.565273 4.903293 18 H 2.349403 2.199406 2.218270 4.079622 3.722310 19 H 3.355244 3.397975 3.418701 2.569116 3.648645 20 H 2.217422 4.354736 3.579494 2.269555 3.385047 21 H 1.089391 3.805381 2.936843 3.372849 3.385257 22 H 4.495371 1.124907 2.878225 5.060221 4.895445 23 H 3.514687 1.120172 3.433426 3.847522 3.321999 24 H 3.043681 3.431831 1.119215 4.788551 5.115331 25 H 4.259108 2.873162 1.124938 5.561860 5.830260 11 12 13 14 15 11 C 0.000000 12 O 1.218695 0.000000 13 O 3.400041 4.435950 0.000000 14 H 5.560191 6.410415 5.613672 0.000000 15 H 4.815889 5.826056 4.814814 1.816520 0.000000 16 H 3.845535 4.553210 3.304366 3.881149 4.249795 17 H 5.037533 5.692460 4.850831 2.765710 3.878438 18 H 2.622200 2.814482 5.196279 4.201567 4.000468 19 H 4.023721 5.132327 2.752265 2.935436 2.451941 20 H 3.373215 4.563156 2.935710 3.973788 2.473205 21 H 2.270417 2.943846 4.560991 4.670365 3.578073 22 H 4.523585 4.783001 5.738134 3.529854 4.502772 23 H 3.046393 3.200353 4.588514 4.483397 4.839954 24 H 4.220757 4.853710 5.788381 2.883059 2.334832 25 H 5.112851 5.636821 6.410374 2.131410 2.870574 16 17 18 19 20 16 H 0.000000 17 H 1.816209 0.000000 18 H 3.986874 4.183465 0.000000 19 H 2.406966 2.912037 4.267502 0.000000 20 H 4.090799 4.762750 4.053382 2.200427 0.000000 21 H 4.787844 5.322216 2.163865 4.062468 2.743601 22 H 2.863301 2.133250 2.897247 4.192014 5.335054 23 H 2.326412 2.884418 2.408767 3.943347 4.763769 24 H 4.843011 4.468750 2.433863 3.982160 3.503189 25 H 4.485772 3.496543 2.917500 4.203101 4.631011 21 22 23 24 25 21 H 0.000000 22 H 4.732898 0.000000 23 H 4.015345 1.815644 0.000000 24 H 2.479737 3.904114 4.237513 0.000000 25 H 3.971996 2.818857 3.904345 1.816596 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356615 -0.832056 0.800002 2 6 0 1.382859 -0.752882 -1.477597 3 6 0 1.433182 1.340439 -0.087461 4 6 0 1.406148 -1.340485 -0.162887 5 6 0 -0.773863 -0.690665 1.234711 6 6 0 -0.768826 0.670415 1.245392 7 6 0 1.379932 0.831116 -1.432224 8 6 0 2.364699 0.755900 0.847837 9 6 0 -1.683735 -1.133387 0.144228 10 8 0 -2.217046 0.007005 -0.491058 11 6 0 -1.671600 1.135338 0.155465 12 8 0 -2.019941 2.220649 -0.275784 13 8 0 -2.038005 -2.215238 -0.291379 14 1 0 3.406843 -1.102030 0.500901 15 1 0 2.172916 -1.234719 1.827386 16 1 0 0.509201 -1.107390 -2.081144 17 1 0 2.322313 -1.009032 -2.041597 18 1 0 0.749563 2.140267 0.218881 19 1 0 0.685787 -2.124901 0.093017 20 1 0 -0.293805 -1.387706 1.920261 21 1 0 -0.292442 1.355778 1.945471 22 1 0 2.302111 1.123827 -2.006088 23 1 0 0.488934 1.217174 -1.990674 24 1 0 2.173477 1.099110 1.895827 25 1 0 3.422568 1.027901 0.578739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1512996 0.7147530 0.5878809 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.9468957424 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000167 0.002693 0.001444 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.685398098744E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.001352913 -0.001023248 -0.003677585 2 6 0.000545061 -0.000325708 -0.000943827 3 6 -0.000642997 0.000222228 0.003465519 4 6 0.001014556 0.002339553 0.003315273 5 6 0.000540554 0.003650209 0.002027319 6 6 -0.000055730 -0.001746890 0.001326170 7 6 0.000357549 -0.000882287 -0.001120786 8 6 -0.000131285 -0.000141150 -0.001898103 9 6 -0.000034024 -0.003168258 -0.003135238 10 8 -0.000217912 -0.000688779 0.002195229 11 6 -0.000089996 0.001489250 -0.003252929 12 8 0.000316915 0.001750235 0.000520930 13 8 -0.000298387 -0.000873203 -0.000109522 14 1 -0.000216529 0.000014106 -0.000014214 15 1 0.000052561 0.000186142 -0.000038342 16 1 0.000007127 0.000159757 -0.000257909 17 1 0.000026767 0.000008129 -0.000030879 18 1 0.000057296 -0.000198538 0.000023337 19 1 0.000233343 -0.000105289 0.001072085 20 1 -0.000304158 -0.000312247 0.000219064 21 1 -0.000185694 0.000070284 0.000125055 22 1 0.000203825 -0.000221427 0.000061266 23 1 0.000085406 -0.000009194 -0.000047927 24 1 0.000186809 -0.000305305 0.000188872 25 1 -0.000098144 0.000111632 -0.000012858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003677585 RMS 0.001266711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003828516 RMS 0.000603726 Search for a saddle point. Step number 57 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 45 46 51 52 53 54 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02210 -0.00064 0.00047 0.00406 0.00639 Eigenvalues --- 0.00693 0.01159 0.01259 0.01584 0.01802 Eigenvalues --- 0.02239 0.02656 0.02968 0.03045 0.03336 Eigenvalues --- 0.03602 0.03727 0.03766 0.03943 0.04056 Eigenvalues --- 0.04101 0.04203 0.04299 0.04577 0.04949 Eigenvalues --- 0.05348 0.05554 0.06160 0.06739 0.06991 Eigenvalues --- 0.07247 0.07727 0.07943 0.08450 0.09257 Eigenvalues --- 0.09521 0.11227 0.11774 0.13194 0.15545 Eigenvalues --- 0.15691 0.16522 0.20425 0.22395 0.27909 Eigenvalues --- 0.31416 0.35105 0.35404 0.36369 0.36870 Eigenvalues --- 0.37431 0.37659 0.37756 0.38040 0.38053 Eigenvalues --- 0.38360 0.39497 0.39819 0.40662 0.42652 Eigenvalues --- 0.43647 0.44779 0.45867 0.50002 0.50715 Eigenvalues --- 0.70870 0.95928 1.29152 1.32050 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D9 D27 1 0.54291 0.54112 0.18200 0.17111 -0.14920 D63 D3 D21 D24 A24 1 -0.14595 0.14083 -0.13232 -0.12884 -0.12673 RFO step: Lambda0=1.530054456D-05 Lambda=-6.77800228D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06916020 RMS(Int)= 0.00225610 Iteration 2 RMS(Cart)= 0.00295825 RMS(Int)= 0.00072377 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00072376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73132 -0.00383 0.00000 -0.02128 -0.02125 2.71007 R2 3.00220 -0.00086 0.00000 -0.00779 -0.00802 2.99418 R3 2.12569 -0.00020 0.00000 0.00105 0.00105 2.12674 R4 2.11396 -0.00009 0.00000 -0.00028 -0.00028 2.11368 R5 2.72165 0.00100 0.00000 0.00625 0.00658 2.72823 R6 2.99455 -0.00042 0.00000 0.00129 0.00129 2.99584 R7 2.11550 0.00015 0.00000 -0.00256 -0.00256 2.11294 R8 2.12650 0.00002 0.00000 0.00032 0.00032 2.12681 R9 5.02620 -0.00001 0.00000 -0.07675 -0.07741 4.94879 R10 2.71926 0.00163 0.00000 0.01125 0.01094 2.73019 R11 2.72815 -0.00225 0.00000 -0.01812 -0.01832 2.70982 R12 2.07087 -0.00019 0.00000 -0.00110 -0.00110 2.06977 R13 5.04525 0.00028 0.00000 0.02071 0.02148 5.06673 R14 2.06985 -0.00022 0.00000 -0.00206 -0.00206 2.06779 R15 2.57217 -0.00080 0.00000 -0.00866 -0.00824 2.56392 R16 2.81120 0.00321 0.00000 0.02426 0.02437 2.83557 R17 2.05824 0.00038 0.00000 0.00237 0.00237 2.06061 R18 2.81505 0.00165 0.00000 0.01499 0.01503 2.83009 R19 2.05865 0.00013 0.00000 0.00124 0.00124 2.05989 R20 2.12577 0.00017 0.00000 -0.00034 -0.00034 2.12542 R21 2.11682 0.00002 0.00000 0.00094 0.00094 2.11776 R22 2.11501 -0.00017 0.00000 0.00122 0.00122 2.11623 R23 2.12582 -0.00007 0.00000 0.00087 0.00087 2.12670 R24 2.66478 0.00033 0.00000 -0.00017 -0.00034 2.66444 R25 2.30334 0.00090 0.00000 -0.00081 -0.00081 2.30254 R26 2.66487 0.00135 0.00000 -0.00169 -0.00190 2.66297 R27 2.30300 0.00112 0.00000 0.00028 0.00028 2.30328 A1 1.95520 0.00079 0.00000 -0.00667 -0.00778 1.94742 A2 1.93093 -0.00030 0.00000 -0.00172 -0.00131 1.92962 A3 1.95760 -0.00003 0.00000 0.01410 0.01430 1.97190 A4 1.81641 -0.00019 0.00000 0.00521 0.00551 1.82192 A5 1.91024 -0.00040 0.00000 -0.00265 -0.00221 1.90803 A6 1.88718 0.00010 0.00000 -0.00925 -0.00942 1.87776 A7 1.96245 -0.00052 0.00000 -0.01355 -0.01658 1.94587 A8 1.95580 0.00034 0.00000 0.01741 0.01843 1.97423 A9 1.92959 0.00010 0.00000 -0.00978 -0.00921 1.92039 A10 1.90767 0.00015 0.00000 -0.00114 -0.00030 1.90737 A11 1.81670 -0.00001 0.00000 0.00442 0.00545 1.82215 A12 1.88518 -0.00007 0.00000 0.00208 0.00164 1.88683 A13 1.92678 0.00015 0.00000 -0.07940 -0.08163 1.84515 A14 1.67855 -0.00008 0.00000 0.08257 0.08371 1.76226 A15 1.07846 -0.00010 0.00000 0.02422 0.02595 1.10441 A16 2.07832 -0.00006 0.00000 0.01162 0.01297 2.09128 A17 2.09035 0.00004 0.00000 -0.01074 -0.01034 2.08001 A18 2.11405 0.00002 0.00000 0.00041 -0.00223 2.11183 A19 2.06604 0.00034 0.00000 -0.02422 -0.02491 2.04113 A20 1.67357 -0.00030 0.00000 0.04371 0.04409 1.71767 A21 2.12794 -0.00057 0.00000 0.00721 0.00736 2.13530 A22 1.94480 0.00021 0.00000 0.00081 0.00049 1.94529 A23 2.08843 0.00023 0.00000 0.01821 0.01829 2.10672 A24 1.06442 -0.00002 0.00000 -0.01187 -0.01141 1.05301 A25 1.81777 0.00005 0.00000 -0.01826 -0.01944 1.79833 A26 1.61406 -0.00021 0.00000 -0.02497 -0.02467 1.58939 A27 1.38354 0.00011 0.00000 0.05899 0.05968 1.44322 A28 1.88137 0.00057 0.00000 0.00465 0.00439 1.88576 A29 2.25671 -0.00028 0.00000 0.00403 0.00397 2.26068 A30 2.14184 -0.00029 0.00000 -0.01099 -0.01106 2.13078 A31 1.82454 -0.00019 0.00000 0.01501 0.01304 1.83759 A32 1.62728 -0.00007 0.00000 0.00829 0.00916 1.63644 A33 1.37099 0.00015 0.00000 0.00910 0.00988 1.38087 A34 1.87979 0.00073 0.00000 0.00470 0.00444 1.88423 A35 2.25979 -0.00041 0.00000 -0.00721 -0.00721 2.25258 A36 2.13987 -0.00032 0.00000 -0.00062 -0.00097 2.13890 A37 1.96113 -0.00027 0.00000 -0.00406 -0.00753 1.95360 A38 1.81727 -0.00021 0.00000 -0.00320 -0.00183 1.81544 A39 1.90890 0.00022 0.00000 0.01110 0.01197 1.92087 A40 1.93297 0.00019 0.00000 0.00527 0.00619 1.93916 A41 1.95341 0.00010 0.00000 -0.00600 -0.00501 1.94840 A42 1.88395 -0.00003 0.00000 -0.00273 -0.00326 1.88069 A43 1.96267 -0.00009 0.00000 0.00285 0.00148 1.96415 A44 1.91116 -0.00019 0.00000 -0.00505 -0.00486 1.90631 A45 1.81240 0.00011 0.00000 0.00613 0.00681 1.81921 A46 1.95220 0.00021 0.00000 0.00328 0.00383 1.95604 A47 1.93253 0.00004 0.00000 0.00092 0.00108 1.93361 A48 1.88653 -0.00008 0.00000 -0.00852 -0.00872 1.87781 A49 1.89746 -0.00170 0.00000 -0.01645 -0.01622 1.88123 A50 2.35166 0.00065 0.00000 0.00764 0.00749 2.35915 A51 2.03405 0.00105 0.00000 0.00887 0.00873 2.04278 A52 1.86946 0.00178 0.00000 0.01891 0.01881 1.88827 A53 1.89666 -0.00138 0.00000 -0.01199 -0.01183 1.88483 A54 2.36039 -0.00101 0.00000 -0.01960 -0.01969 2.34070 A55 2.02613 0.00240 0.00000 0.03157 0.03147 2.05760 D1 0.81663 0.00008 0.00000 0.04346 0.04297 0.85960 D2 -1.24703 -0.00011 0.00000 0.02313 0.02371 -1.22332 D3 -2.28241 -0.00003 0.00000 0.01024 0.01021 -2.27220 D4 -1.20154 0.00003 0.00000 0.04216 0.04171 -1.15983 D5 3.01798 -0.00017 0.00000 0.02183 0.02245 3.04043 D6 1.98261 -0.00009 0.00000 0.00894 0.00894 1.99155 D7 2.97291 0.00012 0.00000 0.04557 0.04492 3.01784 D8 0.90925 -0.00007 0.00000 0.02524 0.02566 0.93491 D9 -0.12612 0.00001 0.00000 0.01235 0.01215 -0.11397 D10 -0.00992 0.00019 0.00000 0.01169 0.01151 0.00159 D11 2.17180 0.00025 0.00000 0.01421 0.01390 2.18569 D12 -2.09994 0.00012 0.00000 0.00532 0.00519 -2.09475 D13 2.07677 0.00012 0.00000 0.00934 0.00924 2.08600 D14 -2.02470 0.00019 0.00000 0.01186 0.01163 -2.01308 D15 -0.01325 0.00006 0.00000 0.00298 0.00292 -0.01033 D16 -2.19259 -0.00004 0.00000 0.00018 0.00022 -2.19237 D17 -0.01087 0.00003 0.00000 0.00270 0.00261 -0.00826 D18 2.00058 -0.00010 0.00000 -0.00619 -0.00609 1.99448 D19 -0.82655 0.00024 0.00000 -0.11550 -0.11570 -0.94225 D20 1.08825 0.00022 0.00000 -0.07331 -0.07400 1.01425 D21 2.27347 0.00033 0.00000 -0.08329 -0.08375 2.18973 D22 -2.98357 0.00018 0.00000 -0.11700 -0.11660 -3.10017 D23 -1.06877 0.00015 0.00000 -0.07482 -0.07490 -1.14367 D24 0.11646 0.00027 0.00000 -0.08480 -0.08465 0.03181 D25 1.19558 -0.00003 0.00000 -0.12462 -0.12471 1.07086 D26 3.11038 -0.00005 0.00000 -0.08244 -0.08302 3.02736 D27 -1.98758 0.00006 0.00000 -0.09242 -0.09277 -2.08035 D28 0.02405 -0.00008 0.00000 0.12677 0.12649 0.15055 D29 2.11681 -0.00013 0.00000 0.12900 0.12885 2.24565 D30 -2.15642 -0.00018 0.00000 0.12916 0.12949 -2.02693 D31 2.20766 0.00010 0.00000 0.13879 0.13825 2.34591 D32 -1.98277 0.00005 0.00000 0.14102 0.14061 -1.84217 D33 0.02718 0.00000 0.00000 0.14118 0.14125 0.16843 D34 -2.06498 0.00008 0.00000 0.14291 0.14277 -1.92221 D35 0.02777 0.00002 0.00000 0.14513 0.14513 0.17290 D36 2.03773 -0.00002 0.00000 0.14529 0.14577 2.18350 D37 1.05323 0.00038 0.00000 0.11126 0.10960 1.16283 D38 -0.85316 -0.00034 0.00000 0.10165 0.10009 -0.75307 D39 -2.99346 -0.00001 0.00000 0.10455 0.10339 -2.89007 D40 -1.11408 0.00044 0.00000 0.08534 0.08641 -1.02767 D41 -3.02047 -0.00028 0.00000 0.07573 0.07690 -2.94357 D42 1.12241 0.00004 0.00000 0.07863 0.08020 1.20261 D43 3.03735 0.00035 0.00000 0.13663 0.13556 -3.11027 D44 1.13096 -0.00037 0.00000 0.12702 0.12605 1.25701 D45 -1.00934 -0.00005 0.00000 0.12993 0.12936 -0.87999 D46 -1.13165 -0.00023 0.00000 -0.13478 -0.13378 -1.26543 D47 3.12735 0.00009 0.00000 -0.13165 -0.13076 2.99659 D48 1.02417 -0.00007 0.00000 -0.12776 -0.12747 0.89670 D49 0.78400 -0.00026 0.00000 -0.07891 -0.07887 0.70513 D50 -1.24019 0.00006 0.00000 -0.07578 -0.07585 -1.31604 D51 2.93981 -0.00010 0.00000 -0.07189 -0.07256 2.86725 D52 -2.32527 -0.00019 0.00000 -0.12397 -0.12347 -2.44874 D53 1.93373 0.00012 0.00000 -0.12085 -0.12044 1.81328 D54 -0.16946 -0.00003 0.00000 -0.11696 -0.11716 -0.28661 D55 1.25886 0.00004 0.00000 -0.03319 -0.03380 1.22507 D56 -0.90019 0.00020 0.00000 -0.03119 -0.03143 -0.93162 D57 -3.00553 0.00014 0.00000 -0.02320 -0.02367 -3.02920 D58 -0.79134 -0.00006 0.00000 0.00218 0.00201 -0.78934 D59 -2.95039 0.00009 0.00000 0.00418 0.00437 -2.94602 D60 1.22745 0.00004 0.00000 0.01217 0.01213 1.23958 D61 2.31747 -0.00013 0.00000 0.04766 0.04728 2.36475 D62 0.15842 0.00003 0.00000 0.04967 0.04965 0.20807 D63 -1.94692 -0.00003 0.00000 0.05765 0.05741 -1.88951 D64 1.16077 -0.00014 0.00000 0.04736 0.04740 1.20817 D65 3.06404 0.00040 0.00000 0.04273 0.04312 3.10716 D66 -1.07501 0.00013 0.00000 0.03228 0.03220 -1.04281 D67 -0.99687 -0.00045 0.00000 0.05109 0.05142 -0.94544 D68 0.90640 0.00008 0.00000 0.04646 0.04715 0.95355 D69 3.05054 -0.00018 0.00000 0.03601 0.03623 3.08676 D70 -2.96849 -0.00062 0.00000 0.03260 0.03248 -2.93600 D71 -1.06522 -0.00008 0.00000 0.02797 0.02821 -1.03701 D72 1.07892 -0.00035 0.00000 0.01752 0.01729 1.09620 D73 -0.02138 -0.00010 0.00000 -0.05911 -0.05967 -0.08105 D74 1.69393 -0.00002 0.00000 -0.04318 -0.04342 1.65051 D75 -1.54011 -0.00006 0.00000 -0.08169 -0.08149 -1.62161 D76 -1.72030 -0.00006 0.00000 -0.02674 -0.02720 -1.74750 D77 -0.00499 0.00003 0.00000 -0.01081 -0.01095 -0.01594 D78 3.04416 -0.00002 0.00000 -0.04932 -0.04903 2.99513 D79 1.50765 0.00002 0.00000 0.00430 0.00383 1.51148 D80 -3.06022 0.00010 0.00000 0.02024 0.02008 -3.04014 D81 -0.01108 0.00006 0.00000 -0.01827 -0.01799 -0.02907 D82 -1.84468 -0.00011 0.00000 0.02606 0.02717 -1.81752 D83 1.29062 0.00006 0.00000 0.03951 0.04035 1.33098 D84 0.00043 -0.00006 0.00000 -0.00128 -0.00134 -0.00091 D85 3.13574 0.00012 0.00000 0.01217 0.01185 -3.13560 D86 3.06261 -0.00013 0.00000 -0.02899 -0.02875 3.03386 D87 -0.08527 0.00005 0.00000 -0.01555 -0.01557 -0.10084 D88 1.86465 -0.00011 0.00000 0.03903 0.03754 1.90219 D89 -1.27472 -0.00008 0.00000 0.04810 0.04681 -1.22791 D90 0.00799 0.00000 0.00000 0.01948 0.01971 0.02770 D91 -3.13138 0.00003 0.00000 0.02856 0.02898 -3.10240 D92 -3.04891 0.00006 0.00000 0.05521 0.05520 -2.99372 D93 0.09490 0.00008 0.00000 0.06429 0.06446 0.15936 D94 0.00456 0.00006 0.00000 0.01348 0.01388 0.01844 D95 -3.13204 -0.00007 0.00000 0.00279 0.00342 -3.12862 D96 -0.00757 -0.00004 0.00000 -0.01996 -0.02039 -0.02796 D97 3.13228 -0.00007 0.00000 -0.02713 -0.02798 3.10430 Item Value Threshold Converged? Maximum Force 0.003829 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.391254 0.001800 NO RMS Displacement 0.069950 0.001200 NO Predicted change in Energy=-4.180692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.410363 -0.578237 2.395300 2 6 0 2.982466 -0.921982 0.034773 3 6 0 2.436694 1.394173 0.840506 4 6 0 2.120611 -1.230195 1.151253 5 6 0 -0.354761 -0.271834 0.773224 6 6 0 -0.138155 1.042778 0.516905 7 6 0 3.070500 0.640777 -0.216852 8 6 0 2.598831 0.983387 2.204784 9 6 0 -0.462428 -0.989870 -0.539934 10 8 0 -0.300494 -0.036945 -1.566433 11 6 0 -0.075425 1.219303 -0.968949 12 8 0 0.128837 2.171125 -1.702363 13 8 0 -0.653663 -2.143994 -0.880588 14 1 0 3.397040 -0.930963 2.805940 15 1 0 1.632772 -0.764476 3.177433 16 1 0 2.674157 -1.431577 -0.911508 17 1 0 4.040079 -1.227924 0.268258 18 1 0 1.846920 2.280943 0.584697 19 1 0 1.282863 -1.924522 1.035405 20 1 0 -0.543188 -0.771692 1.723841 21 1 0 -0.130754 1.885346 1.208443 22 1 0 4.175164 0.848574 -0.256130 23 1 0 2.639336 0.893463 -1.219921 24 1 0 1.901624 1.525625 2.893235 25 1 0 3.648572 1.180686 2.559249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.453070 0.000000 3 C 2.511669 2.512299 0.000000 4 C 1.434106 1.443716 2.661537 0.000000 5 C 3.220392 3.479237 3.251512 2.681199 0.000000 6 C 3.556825 3.719007 2.618787 3.266623 1.356769 7 C 2.957214 1.585333 1.444757 2.504902 3.680425 8 C 1.584452 2.913169 1.433977 2.497712 3.514065 9 C 4.127707 3.493163 3.999273 3.096766 1.500518 10 O 4.830846 3.758321 3.915821 3.830328 2.352044 11 C 4.552852 3.865650 3.100878 3.913805 2.310127 12 O 5.436469 4.552817 3.520801 4.866134 3.511473 13 O 4.750925 3.943682 5.003109 3.558090 2.515835 14 H 1.125421 2.802021 3.192405 2.111113 4.317684 15 H 1.118510 3.423857 3.281354 2.135483 3.158038 16 H 3.425311 1.118118 3.333287 2.145215 3.654815 17 H 2.757240 1.125460 3.126292 2.112828 4.525894 18 H 3.430840 3.442471 1.095277 3.567069 3.376331 19 H 2.221048 2.212465 3.518956 1.094227 2.341352 20 H 3.035086 3.912260 3.788265 2.762953 1.090429 21 H 3.732980 4.353243 2.639776 3.844282 2.212017 22 H 3.490043 2.154535 2.126633 3.243947 4.778610 23 H 3.910007 2.233346 2.130055 3.225130 3.780894 24 H 2.221034 3.915329 2.125388 3.267568 3.580024 25 H 2.157279 3.352296 2.113836 3.182682 4.618048 6 7 8 9 10 6 C 0.000000 7 C 3.315943 0.000000 8 C 3.216140 2.490818 0.000000 9 C 2.313811 3.904481 4.560540 0.000000 10 O 2.352117 3.693816 4.865104 1.409961 0.000000 11 C 1.497618 3.285907 4.156908 2.283478 1.409185 12 O 2.503917 3.633468 4.772566 3.419463 2.253525 13 O 3.517706 4.697328 5.466146 1.218449 2.243829 14 H 4.651122 3.422610 2.159458 5.108212 5.795573 15 H 3.671615 3.944993 2.221338 4.273111 5.174078 16 H 4.008977 2.221325 3.943222 3.189254 3.349997 17 H 4.761885 2.160429 3.273717 4.580656 4.860565 18 H 2.340550 2.197675 2.207647 4.158858 3.822480 19 H 3.330616 3.368167 3.399287 2.530080 3.583228 20 H 2.216539 4.338214 3.630963 2.275698 3.380038 21 H 1.090046 3.718662 3.042509 3.381375 3.379933 22 H 4.386346 1.124724 2.925594 4.996767 4.746847 23 H 3.279225 1.120670 3.426125 3.691919 3.102955 24 H 3.168719 3.438294 1.119859 4.868583 5.213404 25 H 4.304589 2.886590 1.125401 5.587179 5.839435 11 12 13 14 15 11 C 0.000000 12 O 1.218845 0.000000 13 O 3.413786 4.461823 0.000000 14 H 5.561604 6.374079 5.609824 0.000000 15 H 4.903651 5.889990 4.857818 1.810626 0.000000 16 H 3.819773 4.481469 3.403363 3.820025 4.271879 17 H 4.945399 5.543887 4.918358 2.634675 3.804367 18 H 2.690038 2.862606 5.289617 4.201563 4.005336 19 H 3.968124 5.059789 2.733008 2.931160 2.460981 20 H 3.381417 4.566252 2.945925 4.089218 2.616827 21 H 2.277654 2.936299 4.568705 4.788415 3.742793 22 H 4.325859 4.495942 5.715154 3.626086 4.566733 23 H 2.745739 2.857932 4.492787 4.484439 4.806106 24 H 4.349599 4.967792 5.851268 2.877275 2.323276 25 H 5.130090 5.615232 6.433910 2.140837 2.868668 16 17 18 19 20 16 H 0.000000 17 H 1.816332 0.000000 18 H 4.087267 4.149967 0.000000 19 H 2.443187 2.945505 4.266993 0.000000 20 H 4.210918 4.830446 4.040897 2.266589 0.000000 21 H 4.833600 5.288879 2.111102 4.067351 2.737807 22 H 2.807423 2.145943 2.859964 4.209932 5.367346 23 H 2.345664 2.945681 2.410325 3.855846 4.644022 24 H 4.880360 4.364117 2.429577 3.967103 3.552781 25 H 4.451916 3.347136 2.890566 4.190584 4.698993 21 22 23 24 25 21 H 0.000000 22 H 4.664848 0.000000 23 H 3.814994 1.813746 0.000000 24 H 2.664297 3.942827 4.226333 0.000000 25 H 4.074865 2.883394 3.922139 1.811727 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383195 -0.927635 0.680329 2 6 0 1.332265 -0.664643 -1.520564 3 6 0 1.457417 1.312980 0.023778 4 6 0 1.362403 -1.333595 -0.241537 5 6 0 -0.779770 -0.706539 1.243968 6 6 0 -0.750451 0.649732 1.266140 7 6 0 1.269124 0.910320 -1.350898 8 6 0 2.436495 0.648467 0.833788 9 6 0 -1.704037 -1.133544 0.141720 10 8 0 -2.209197 0.030924 -0.472133 11 6 0 -1.635834 1.148784 0.166184 12 8 0 -1.923325 2.255703 -0.255316 13 8 0 -2.087385 -2.202890 -0.298919 14 1 0 3.401527 -1.205181 0.289765 15 1 0 2.269962 -1.394221 1.690548 16 1 0 0.487361 -1.000081 -2.171568 17 1 0 2.294716 -0.848158 -2.074345 18 1 0 0.853982 2.133113 0.427362 19 1 0 0.627277 -2.106588 0.002191 20 1 0 -0.335121 -1.421728 1.936663 21 1 0 -0.293858 1.315058 1.998986 22 1 0 2.105007 1.288149 -2.001705 23 1 0 0.306385 1.303591 -1.768475 24 1 0 2.339246 0.916992 1.916618 25 1 0 3.477918 0.923189 0.507454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1566866 0.7220734 0.5896330 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.6312788472 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 -0.019564 -0.008218 0.007568 Ang= -2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.590629338842E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 -0.001317944 0.001918631 0.006961478 2 6 -0.000727811 0.001410470 -0.001681682 3 6 0.001347425 0.004254164 -0.007960928 4 6 0.001305363 -0.005840857 -0.005744462 5 6 -0.001751416 -0.007360155 -0.003436210 6 6 -0.000313024 0.003119269 -0.002412397 7 6 -0.000201270 -0.002087324 0.002055014 8 6 0.000621844 0.000404983 0.006161860 9 6 0.000956302 0.006611044 0.006257658 10 8 0.000907649 0.000921036 -0.004869666 11 6 -0.000028639 -0.001586342 0.007024352 12 8 -0.000889296 -0.002979007 -0.001134544 13 8 0.000306552 0.001328848 0.000068552 14 1 0.000405969 0.000408711 0.000174103 15 1 -0.000894553 0.000030220 -0.000358408 16 1 -0.000896759 0.000515688 0.000063419 17 1 0.000024185 -0.000147614 -0.000444089 18 1 -0.000763324 0.000146965 -0.000288705 19 1 0.000237419 -0.000310222 0.000355100 20 1 0.001215689 -0.000022980 -0.000649873 21 1 0.000587770 -0.000062214 -0.000354259 22 1 -0.000025897 -0.000217186 0.000184185 23 1 -0.000372449 0.000031327 0.000073528 24 1 -0.000127769 0.000284754 -0.000055324 25 1 0.000393983 -0.000772211 0.000011299 ------------------------------------------------------------------- Cartesian Forces: Max 0.007960928 RMS 0.002643272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007271517 RMS 0.001219492 Search for a saddle point. Step number 58 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02228 -0.00106 0.00172 0.00448 0.00637 Eigenvalues --- 0.00731 0.01179 0.01260 0.01582 0.01813 Eigenvalues --- 0.02246 0.02661 0.02966 0.03043 0.03335 Eigenvalues --- 0.03608 0.03732 0.03761 0.03977 0.04063 Eigenvalues --- 0.04110 0.04212 0.04316 0.04593 0.04968 Eigenvalues --- 0.05342 0.05572 0.06184 0.06742 0.06988 Eigenvalues --- 0.07247 0.07728 0.07949 0.08443 0.09259 Eigenvalues --- 0.09517 0.11219 0.11759 0.13186 0.15535 Eigenvalues --- 0.15764 0.16410 0.20439 0.22766 0.27975 Eigenvalues --- 0.31450 0.35149 0.35439 0.36388 0.36847 Eigenvalues --- 0.37425 0.37657 0.37754 0.38039 0.38052 Eigenvalues --- 0.38359 0.39492 0.39818 0.40664 0.42647 Eigenvalues --- 0.43661 0.44812 0.45869 0.50073 0.50770 Eigenvalues --- 0.70850 0.95828 1.29160 1.32070 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 0.54798 0.53766 0.18098 0.17057 -0.15030 D3 D27 D53 D52 D62 1 0.14098 -0.13900 0.13035 0.12916 -0.12892 RFO step: Lambda0=5.647670948D-05 Lambda=-1.90144967D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07624222 RMS(Int)= 0.00329088 Iteration 2 RMS(Cart)= 0.00419401 RMS(Int)= 0.00082004 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00082002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71007 0.00727 0.00000 0.03086 0.03042 2.74048 R2 2.99418 0.00202 0.00000 0.00208 0.00182 2.99600 R3 2.12674 0.00029 0.00000 -0.00025 -0.00025 2.12648 R4 2.11368 0.00037 0.00000 0.00006 0.00006 2.11373 R5 2.72823 0.00037 0.00000 -0.00657 -0.00684 2.72138 R6 2.99584 -0.00043 0.00000 0.00196 0.00216 2.99801 R7 2.11294 -0.00004 0.00000 -0.00053 -0.00053 2.11241 R8 2.12681 -0.00003 0.00000 0.00046 0.00046 2.12727 R9 4.94879 -0.00031 0.00000 -0.00969 -0.00953 4.93926 R10 2.73019 -0.00032 0.00000 -0.00603 -0.00553 2.72466 R11 2.70982 0.00677 0.00000 0.02733 0.02760 2.73742 R12 2.06977 0.00060 0.00000 0.00071 0.00071 2.07049 R13 5.06673 -0.00048 0.00000 0.10642 0.10626 5.17299 R14 2.06779 -0.00002 0.00000 0.00014 0.00014 2.06793 R15 2.56392 0.00224 0.00000 0.01230 0.01209 2.57601 R16 2.83557 -0.00629 0.00000 -0.03237 -0.03238 2.80319 R17 2.06061 -0.00077 0.00000 -0.00317 -0.00317 2.05744 R18 2.83009 -0.00335 0.00000 -0.01561 -0.01573 2.81435 R19 2.05989 -0.00027 0.00000 -0.00151 -0.00151 2.05838 R20 2.12542 -0.00007 0.00000 -0.00005 -0.00005 2.12537 R21 2.11776 0.00008 0.00000 0.00376 0.00376 2.12152 R22 2.11623 0.00018 0.00000 -0.00158 -0.00158 2.11465 R23 2.12670 0.00024 0.00000 -0.00044 -0.00044 2.12626 R24 2.66444 -0.00006 0.00000 0.00279 0.00301 2.66745 R25 2.30254 -0.00133 0.00000 0.00148 0.00148 2.30402 R26 2.66297 -0.00206 0.00000 0.00098 0.00113 2.66410 R27 2.30328 -0.00179 0.00000 0.00047 0.00047 2.30375 A1 1.94742 -0.00058 0.00000 0.00737 0.00238 1.94980 A2 1.92962 0.00035 0.00000 0.00268 0.00390 1.93352 A3 1.97190 -0.00010 0.00000 -0.01559 -0.01414 1.95776 A4 1.82192 -0.00066 0.00000 -0.00813 -0.00642 1.81550 A5 1.90803 0.00079 0.00000 0.01168 0.01324 1.92127 A6 1.87776 0.00019 0.00000 0.00260 0.00184 1.87960 A7 1.94587 0.00033 0.00000 -0.00407 -0.00717 1.93870 A8 1.97423 -0.00033 0.00000 0.00304 0.00378 1.97801 A9 1.92039 0.00017 0.00000 0.00073 0.00158 1.92197 A10 1.90737 -0.00005 0.00000 -0.00651 -0.00501 1.90236 A11 1.82215 -0.00031 0.00000 0.00383 0.00431 1.82646 A12 1.88683 0.00020 0.00000 0.00323 0.00277 1.88960 A13 1.84515 -0.00052 0.00000 0.01620 0.01628 1.86143 A14 1.76226 -0.00055 0.00000 -0.02149 -0.02179 1.74047 A15 1.10441 0.00035 0.00000 0.01642 0.01656 1.12098 A16 2.09128 0.00019 0.00000 -0.00789 -0.00884 2.08245 A17 2.08001 0.00011 0.00000 0.01279 0.01303 2.09304 A18 2.11183 -0.00029 0.00000 -0.00499 -0.00431 2.10752 A19 2.04113 0.00084 0.00000 0.02015 0.01921 2.06034 A20 1.71767 -0.00094 0.00000 -0.09812 -0.09753 1.62014 A21 2.13530 -0.00055 0.00000 -0.01580 -0.01687 2.11843 A22 1.94529 -0.00071 0.00000 0.04316 0.04266 1.98795 A23 2.10672 -0.00030 0.00000 -0.00492 -0.00482 2.10190 A24 1.05301 0.00049 0.00000 -0.00125 -0.00048 1.05253 A25 1.79833 0.00053 0.00000 -0.01828 -0.01944 1.77889 A26 1.58939 -0.00002 0.00000 0.01817 0.01880 1.60819 A27 1.44322 -0.00058 0.00000 -0.02959 -0.02931 1.41391 A28 1.88576 -0.00126 0.00000 -0.00327 -0.00338 1.88238 A29 2.26068 0.00074 0.00000 -0.00153 -0.00230 2.25838 A30 2.13078 0.00056 0.00000 0.00905 0.00918 2.13996 A31 1.83759 -0.00005 0.00000 0.02402 0.02289 1.86048 A32 1.63644 0.00017 0.00000 -0.02941 -0.02883 1.60761 A33 1.38087 -0.00018 0.00000 -0.01097 -0.01059 1.37028 A34 1.88423 -0.00110 0.00000 -0.00771 -0.00754 1.87669 A35 2.25258 0.00095 0.00000 0.01078 0.01066 2.26324 A36 2.13890 0.00017 0.00000 -0.00091 -0.00111 2.13779 A37 1.95360 0.00159 0.00000 0.01482 0.01224 1.96584 A38 1.81544 -0.00052 0.00000 -0.00389 -0.00330 1.81213 A39 1.92087 -0.00056 0.00000 -0.00047 0.00048 1.92135 A40 1.93916 -0.00007 0.00000 0.01060 0.01105 1.95021 A41 1.94840 -0.00085 0.00000 -0.01887 -0.01796 1.93044 A42 1.88069 0.00040 0.00000 -0.00145 -0.00180 1.87889 A43 1.96415 -0.00059 0.00000 0.00124 -0.00309 1.96105 A44 1.90631 0.00074 0.00000 -0.00106 0.00037 1.90668 A45 1.81921 -0.00063 0.00000 -0.00329 -0.00196 1.81726 A46 1.95604 -0.00030 0.00000 -0.00276 -0.00144 1.95460 A47 1.93361 0.00071 0.00000 -0.00584 -0.00486 1.92874 A48 1.87781 0.00008 0.00000 0.01225 0.01161 1.88942 A49 1.88123 0.00333 0.00000 0.01910 0.01902 1.90025 A50 2.35915 -0.00130 0.00000 -0.00597 -0.00596 2.35320 A51 2.04278 -0.00203 0.00000 -0.01306 -0.01306 2.02972 A52 1.88827 -0.00345 0.00000 -0.02267 -0.02254 1.86573 A53 1.88483 0.00249 0.00000 0.01501 0.01477 1.89960 A54 2.34070 0.00194 0.00000 0.02140 0.02152 2.36222 A55 2.05760 -0.00443 0.00000 -0.03639 -0.03628 2.02133 D1 0.85960 -0.00158 0.00000 -0.12440 -0.12441 0.73519 D2 -1.22332 -0.00048 0.00000 -0.12045 -0.11973 -1.34305 D3 -2.27220 -0.00057 0.00000 -0.05868 -0.05830 -2.33051 D4 -1.15983 -0.00064 0.00000 -0.12049 -0.12035 -1.28018 D5 3.04043 0.00046 0.00000 -0.11654 -0.11567 2.92477 D6 1.99155 0.00038 0.00000 -0.05477 -0.05424 1.93731 D7 3.01784 -0.00107 0.00000 -0.11504 -0.11580 2.90204 D8 0.93491 0.00003 0.00000 -0.11110 -0.11112 0.82379 D9 -0.11397 -0.00005 0.00000 -0.04932 -0.04969 -0.16366 D10 0.00159 0.00047 0.00000 0.16510 0.16495 0.16653 D11 2.18569 0.00021 0.00000 0.16161 0.16115 2.34684 D12 -2.09475 0.00032 0.00000 0.17355 0.17365 -1.92110 D13 2.08600 0.00019 0.00000 0.16725 0.16698 2.25298 D14 -2.01308 -0.00006 0.00000 0.16376 0.16318 -1.84990 D15 -0.01033 0.00004 0.00000 0.17570 0.17568 0.16535 D16 -2.19237 0.00043 0.00000 0.17133 0.17172 -2.02065 D17 -0.00826 0.00018 0.00000 0.16784 0.16792 0.15966 D18 1.99448 0.00028 0.00000 0.17978 0.18042 2.17490 D19 -0.94225 0.00105 0.00000 -0.02318 -0.02194 -0.96419 D20 1.01425 -0.00013 0.00000 -0.10617 -0.10584 0.90841 D21 2.18973 0.00005 0.00000 -0.08782 -0.08747 2.10226 D22 -3.10017 0.00111 0.00000 -0.01369 -0.01263 -3.11279 D23 -1.14367 -0.00007 0.00000 -0.09668 -0.09653 -1.24020 D24 0.03181 0.00011 0.00000 -0.07834 -0.07816 -0.04635 D25 1.07086 0.00097 0.00000 -0.02043 -0.01993 1.05093 D26 3.02736 -0.00022 0.00000 -0.10343 -0.10383 2.92353 D27 -2.08035 -0.00003 0.00000 -0.08508 -0.08546 -2.16581 D28 0.15055 -0.00029 0.00000 0.11256 0.11267 0.26322 D29 2.24565 0.00014 0.00000 0.13060 0.13040 2.37605 D30 -2.02693 0.00008 0.00000 0.12669 0.12682 -1.90011 D31 2.34591 -0.00051 0.00000 0.10876 0.10881 2.45472 D32 -1.84217 -0.00009 0.00000 0.12681 0.12653 -1.71563 D33 0.16843 -0.00015 0.00000 0.12289 0.12296 0.29139 D34 -1.92221 -0.00047 0.00000 0.11150 0.11192 -1.81029 D35 0.17290 -0.00004 0.00000 0.12954 0.12965 0.30255 D36 2.18350 -0.00010 0.00000 0.12563 0.12607 2.30957 D37 1.16283 -0.00124 0.00000 -0.06773 -0.06838 1.09445 D38 -0.75307 -0.00013 0.00000 -0.05444 -0.05474 -0.80782 D39 -2.89007 -0.00028 0.00000 -0.05947 -0.06013 -2.95020 D40 -1.02767 -0.00096 0.00000 -0.05555 -0.05486 -1.08253 D41 -2.94357 0.00015 0.00000 -0.04225 -0.04122 -2.98480 D42 1.20261 -0.00001 0.00000 -0.04729 -0.04661 1.15601 D43 -3.11027 -0.00087 0.00000 -0.05903 -0.05900 3.11391 D44 1.25701 0.00024 0.00000 -0.04573 -0.04537 1.21164 D45 -0.87999 0.00009 0.00000 -0.05076 -0.05075 -0.93074 D46 -1.26543 0.00062 0.00000 -0.05660 -0.05619 -1.32162 D47 2.99659 0.00032 0.00000 -0.06771 -0.06702 2.92957 D48 0.89670 0.00044 0.00000 -0.06031 -0.06002 0.83668 D49 0.70513 -0.00037 0.00000 -0.07633 -0.07684 0.62828 D50 -1.31604 -0.00067 0.00000 -0.08744 -0.08767 -1.40371 D51 2.86725 -0.00055 0.00000 -0.08004 -0.08067 2.78658 D52 -2.44874 0.00047 0.00000 -0.08432 -0.08452 -2.53326 D53 1.81328 0.00017 0.00000 -0.09544 -0.09535 1.71793 D54 -0.28661 0.00029 0.00000 -0.08804 -0.08835 -0.37496 D55 1.22507 0.00010 0.00000 -0.06635 -0.06648 1.15859 D56 -0.93162 -0.00020 0.00000 -0.06378 -0.06353 -0.99515 D57 -3.02920 -0.00060 0.00000 -0.07348 -0.07397 -3.10317 D58 -0.78934 0.00106 0.00000 -0.06717 -0.06696 -0.85630 D59 -2.94602 0.00076 0.00000 -0.06460 -0.06401 -3.01003 D60 1.23958 0.00037 0.00000 -0.07429 -0.07445 1.16513 D61 2.36475 0.00021 0.00000 -0.05915 -0.05934 2.30541 D62 0.20807 -0.00009 0.00000 -0.05658 -0.05639 0.15168 D63 -1.88951 -0.00049 0.00000 -0.06628 -0.06684 -1.95635 D64 1.20817 0.00072 0.00000 -0.02171 -0.02294 1.18523 D65 3.10716 -0.00053 0.00000 -0.02232 -0.02389 3.08327 D66 -1.04281 0.00007 0.00000 -0.01399 -0.01575 -1.05856 D67 -0.94544 0.00059 0.00000 -0.00815 -0.00681 -0.95225 D68 0.95355 -0.00066 0.00000 -0.00877 -0.00775 0.94580 D69 3.08676 -0.00006 0.00000 -0.00043 0.00038 3.08714 D70 -2.93600 0.00054 0.00000 0.01715 0.01772 -2.91829 D71 -1.03701 -0.00072 0.00000 0.01653 0.01677 -1.02024 D72 1.09620 -0.00012 0.00000 0.02487 0.02491 1.12111 D73 -0.08105 -0.00001 0.00000 0.04657 0.04681 -0.03424 D74 1.65051 -0.00021 0.00000 0.02058 0.02086 1.67137 D75 -1.62161 0.00003 0.00000 0.03898 0.03936 -1.58224 D76 -1.74750 0.00015 0.00000 0.03412 0.03411 -1.71340 D77 -0.01594 -0.00004 0.00000 0.00813 0.00816 -0.00778 D78 2.99513 0.00020 0.00000 0.02653 0.02666 3.02179 D79 1.51148 -0.00016 0.00000 -0.00805 -0.00817 1.50332 D80 -3.04014 -0.00036 0.00000 -0.03404 -0.03411 -3.07425 D81 -0.02907 -0.00012 0.00000 -0.01564 -0.01561 -0.04468 D82 -1.81752 -0.00028 0.00000 0.01362 0.01453 -1.80299 D83 1.33098 -0.00045 0.00000 0.00103 0.00174 1.33272 D84 -0.00091 0.00014 0.00000 0.00017 0.00001 -0.00089 D85 -3.13560 -0.00003 0.00000 -0.01243 -0.01277 3.13482 D86 3.03386 0.00045 0.00000 0.03777 0.03794 3.07179 D87 -0.10084 0.00028 0.00000 0.02517 0.02515 -0.07568 D88 1.90219 -0.00021 0.00000 0.00001 -0.00068 1.90151 D89 -1.22791 -0.00016 0.00000 -0.00158 -0.00217 -1.23008 D90 0.02770 -0.00002 0.00000 -0.01366 -0.01365 0.01406 D91 -3.10240 0.00002 0.00000 -0.01525 -0.01513 -3.11753 D92 -2.99372 -0.00033 0.00000 -0.03171 -0.03164 -3.02536 D93 0.15936 -0.00028 0.00000 -0.03330 -0.03313 0.12624 D94 0.01844 -0.00020 0.00000 -0.00912 -0.00881 0.00963 D95 -3.12862 -0.00007 0.00000 0.00085 0.00130 -3.12731 D96 -0.02796 0.00016 0.00000 0.01385 0.01363 -0.01433 D97 3.10430 0.00016 0.00000 0.01552 0.01515 3.11945 Item Value Threshold Converged? Maximum Force 0.007272 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.346233 0.001800 NO RMS Displacement 0.076042 0.001200 NO Predicted change in Energy=-1.514963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335260 -0.556384 2.397753 2 6 0 3.072780 -0.938468 0.063000 3 6 0 2.438573 1.388860 0.796299 4 6 0 2.170899 -1.258026 1.139274 5 6 0 -0.367856 -0.299067 0.780617 6 6 0 -0.140499 1.028710 0.571966 7 6 0 3.056426 0.616218 -0.252584 8 6 0 2.622610 0.986889 2.175769 9 6 0 -0.487659 -0.953751 -0.545076 10 8 0 -0.326425 0.021817 -1.552422 11 6 0 -0.099010 1.250734 -0.900099 12 8 0 0.087750 2.211169 -1.627333 13 8 0 -0.680325 -2.096034 -0.925337 14 1 0 3.245539 -0.927127 2.945672 15 1 0 1.453970 -0.689612 3.073556 16 1 0 2.857376 -1.502961 -0.877484 17 1 0 4.133943 -1.155559 0.369623 18 1 0 1.853050 2.280448 0.545917 19 1 0 1.344531 -1.957643 0.980690 20 1 0 -0.519217 -0.835603 1.715816 21 1 0 -0.097352 1.847867 1.288611 22 1 0 4.143461 0.876741 -0.376779 23 1 0 2.546738 0.804877 -1.234926 24 1 0 1.985751 1.584951 2.875017 25 1 0 3.697649 1.112925 2.483029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478104 0.000000 3 C 2.521765 2.521191 0.000000 4 C 1.450202 1.440095 2.682403 0.000000 5 C 3.160408 3.572365 3.274964 2.737429 0.000000 6 C 3.460551 3.801842 2.613742 3.300540 1.363165 7 C 2.986530 1.586477 1.441830 2.496841 3.692013 8 C 1.585414 2.893691 1.448581 2.513564 3.541613 9 C 4.097197 3.612024 3.981200 3.161890 1.483383 10 O 4.798205 3.884113 3.876921 3.888426 2.355368 11 C 4.479641 3.972458 3.055516 3.950368 2.301949 12 O 5.376986 4.657022 3.475134 4.901933 3.508146 13 O 4.744176 4.050008 4.983577 3.618613 2.497400 14 H 1.125287 2.887866 3.261102 2.127772 4.258937 15 H 1.118540 3.427233 3.236571 2.139750 2.954513 16 H 3.449028 1.117838 3.367429 2.144425 3.821097 17 H 2.776254 1.125705 3.087134 2.111020 4.600945 18 H 3.421905 3.475971 1.095654 3.601929 3.411950 19 H 2.225565 2.206290 3.525622 1.094302 2.392316 20 H 2.948058 3.955354 3.813433 2.783445 1.088750 21 H 3.595584 4.394943 2.623733 3.848874 2.222736 22 H 3.608526 2.152846 2.131905 3.278207 4.803548 23 H 3.885114 2.236199 2.116273 3.167594 3.711599 24 H 2.221542 3.931503 2.136485 3.336105 3.670900 25 H 2.156378 3.233452 2.122844 3.123787 4.628203 6 7 8 9 10 6 C 0.000000 7 C 3.327215 0.000000 8 C 3.195107 2.494492 0.000000 9 C 2.301837 3.887273 4.565397 0.000000 10 O 2.358268 3.672407 4.850524 1.411551 0.000000 11 C 1.489292 3.283088 4.115555 2.266461 1.409781 12 O 2.507434 3.639621 4.731592 3.393980 2.229443 13 O 3.506758 4.666070 5.480023 1.219233 2.236911 14 H 4.574388 3.556194 2.155051 5.111046 5.821706 15 H 3.428253 3.916154 2.232128 4.115117 5.007556 16 H 4.183004 2.218342 3.946748 3.406081 3.594034 17 H 4.804460 2.165035 3.183767 4.715571 4.997535 18 H 2.354095 2.203492 2.218543 4.138747 3.775520 19 H 3.360160 3.328108 3.425195 2.587022 3.623123 20 H 2.219794 4.332159 3.661163 2.264196 3.384334 21 H 1.089247 3.720021 2.987730 3.371025 3.385026 22 H 4.390390 1.124696 2.973318 4.982599 4.700310 23 H 3.245952 1.122662 3.416390 3.574386 2.994838 24 H 3.183456 3.444804 1.119024 4.925424 5.233715 25 H 4.288430 2.853324 1.125168 5.563935 5.802461 11 12 13 14 15 11 C 0.000000 12 O 1.219092 0.000000 13 O 3.396972 4.431110 0.000000 14 H 5.542476 6.382233 5.635908 0.000000 15 H 4.686857 5.690295 4.745986 1.811763 0.000000 16 H 4.040244 4.693386 3.587388 3.885714 4.271043 17 H 5.031932 5.629776 5.073321 2.734497 3.835443 18 H 2.638525 2.800733 5.266514 4.241035 3.920393 19 H 3.989344 5.075459 2.784266 2.921805 2.449483 20 H 3.372297 4.563757 2.930926 3.961604 2.399633 21 H 2.268705 2.944314 4.560238 4.649877 3.468635 22 H 4.290955 4.448975 5.692733 3.885727 4.646680 23 H 2.703864 2.859766 4.350295 4.578816 4.689420 24 H 4.325440 4.926025 5.924551 2.811154 2.344322 25 H 5.087157 5.579658 6.409448 2.140152 2.938019 16 17 18 19 20 16 H 0.000000 17 H 1.818127 0.000000 18 H 4.165204 4.127917 0.000000 19 H 2.438903 2.966068 4.290574 0.000000 20 H 4.309519 4.854535 4.087308 2.296288 0.000000 21 H 4.964921 5.269627 2.131382 4.081145 2.749816 22 H 2.750945 2.165051 2.840377 4.208379 5.389957 23 H 2.355925 2.989499 2.414521 3.739756 4.560497 24 H 4.937226 4.289770 2.434344 4.068121 3.671198 25 H 4.340733 3.130952 2.918571 4.150008 4.708220 21 22 23 24 25 21 H 0.000000 22 H 4.658444 0.000000 23 H 3.800958 1.814140 0.000000 24 H 2.631564 3.966289 4.220764 0.000000 25 H 4.045838 2.903968 3.904187 1.818531 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318790 -0.891351 0.793929 2 6 0 1.462113 -0.697507 -1.523295 3 6 0 1.421533 1.322256 -0.014882 4 6 0 1.412386 -1.350603 -0.240772 5 6 0 -0.806141 -0.726433 1.236410 6 6 0 -0.750705 0.635279 1.266170 7 6 0 1.260433 0.869010 -1.374105 8 6 0 2.414060 0.690777 0.830406 9 6 0 -1.718619 -1.120459 0.135250 10 8 0 -2.208007 0.045696 -0.491695 11 6 0 -1.623067 1.143699 0.171417 12 8 0 -1.920019 2.244343 -0.260540 13 8 0 -2.108454 -2.182364 -0.319627 14 1 0 3.372185 -1.222991 0.577957 15 1 0 2.039510 -1.282657 1.803887 16 1 0 0.711631 -1.093331 -2.251073 17 1 0 2.486496 -0.810803 -1.976084 18 1 0 0.809024 2.148932 0.361812 19 1 0 0.660988 -2.120268 -0.039494 20 1 0 -0.351840 -1.451380 1.909790 21 1 0 -0.272857 1.296183 1.988201 22 1 0 2.041766 1.306628 -2.054511 23 1 0 0.254845 1.168063 -1.773766 24 1 0 2.344422 1.040109 1.891223 25 1 0 3.450965 0.912103 0.453783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1531199 0.7175451 0.5906298 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3274045188 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.005537 0.007271 -0.001307 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.621745082640E-02 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 0.000084095 -0.001723900 -0.006051392 2 6 0.000483841 0.003041269 0.000651571 3 6 0.002358644 -0.000570413 0.007722651 4 6 -0.000104626 0.003141922 0.006006164 5 6 0.002292725 0.005893156 0.003303034 6 6 -0.001156058 -0.003333484 0.001899098 7 6 -0.001038124 -0.002476307 -0.001295545 8 6 -0.001199575 0.000500375 -0.005764450 9 6 -0.000138550 -0.005183823 -0.005707878 10 8 -0.000038056 -0.000829280 0.003786726 11 6 0.000214562 0.002212591 -0.005264793 12 8 0.000289821 0.002211835 0.000976948 13 8 -0.000380608 -0.000837385 0.000170481 14 1 -0.000312835 -0.000111396 -0.000291606 15 1 -0.000337720 0.000255303 -0.000440462 16 1 -0.000807486 0.000294520 0.000013602 17 1 -0.000011070 0.000264785 -0.000520799 18 1 -0.000289657 -0.000821055 -0.000552208 19 1 -0.000429468 -0.000217555 0.000312915 20 1 0.000023825 -0.000422971 0.000324116 21 1 -0.000054137 -0.000285263 0.000597522 22 1 -0.000081985 -0.000497372 0.000840905 23 1 0.000612215 -0.000273797 -0.000366807 24 1 0.000240393 -0.000299060 -0.000118396 25 1 -0.000220166 0.000067305 -0.000231397 ------------------------------------------------------------------- Cartesian Forces: Max 0.007722651 RMS 0.002284131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007076897 RMS 0.001052657 Search for a saddle point. Step number 59 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02229 -0.00055 0.00143 0.00438 0.00641 Eigenvalues --- 0.00751 0.01184 0.01264 0.01581 0.01808 Eigenvalues --- 0.02238 0.02663 0.02957 0.03063 0.03339 Eigenvalues --- 0.03600 0.03734 0.03761 0.03963 0.04053 Eigenvalues --- 0.04107 0.04191 0.04298 0.04597 0.04970 Eigenvalues --- 0.05347 0.05550 0.06156 0.06745 0.06979 Eigenvalues --- 0.07249 0.07732 0.07958 0.08443 0.09269 Eigenvalues --- 0.09515 0.11213 0.11785 0.13216 0.15500 Eigenvalues --- 0.15752 0.16489 0.20377 0.22964 0.27999 Eigenvalues --- 0.31453 0.35208 0.35468 0.36399 0.36867 Eigenvalues --- 0.37423 0.37657 0.37748 0.38039 0.38053 Eigenvalues --- 0.38359 0.39490 0.39813 0.40669 0.42656 Eigenvalues --- 0.43680 0.44829 0.45811 0.49994 0.50785 Eigenvalues --- 0.70886 0.95842 1.29158 1.32075 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 0.54987 0.53473 0.17631 0.16555 -0.15188 D27 D3 D53 D62 D52 1 -0.14097 0.13596 0.13076 -0.13046 0.12943 RFO step: Lambda0=3.887017777D-06 Lambda=-1.54268177D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10651451 RMS(Int)= 0.00443254 Iteration 2 RMS(Cart)= 0.00623527 RMS(Int)= 0.00112675 Iteration 3 RMS(Cart)= 0.00001649 RMS(Int)= 0.00112668 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74048 -0.00708 0.00000 -0.03203 -0.03189 2.70860 R2 2.99600 -0.00111 0.00000 0.00729 0.00804 3.00404 R3 2.12648 -0.00036 0.00000 -0.00171 -0.00171 2.12477 R4 2.11373 -0.00003 0.00000 0.00361 0.00361 2.11735 R5 2.72138 -0.00030 0.00000 0.00003 0.00027 2.72166 R6 2.99801 -0.00307 0.00000 -0.01374 -0.01383 2.98417 R7 2.11241 0.00000 0.00000 0.00125 0.00125 2.11366 R8 2.12727 -0.00020 0.00000 -0.00170 -0.00170 2.12558 R9 4.93926 0.00042 0.00000 0.06276 0.06253 5.00179 R10 2.72466 0.00054 0.00000 0.00502 0.00477 2.72943 R11 2.73742 -0.00654 0.00000 -0.03610 -0.03561 2.70181 R12 2.07049 -0.00039 0.00000 0.00057 0.00057 2.07105 R13 5.17299 -0.00165 0.00000 -0.10102 -0.10116 5.07183 R14 2.06793 0.00042 0.00000 0.00344 0.00344 2.07137 R15 2.57601 -0.00213 0.00000 -0.01260 -0.01371 2.56230 R16 2.80319 0.00518 0.00000 0.02992 0.02981 2.83299 R17 2.05744 0.00048 0.00000 0.00293 0.00293 2.06037 R18 2.81435 0.00254 0.00000 0.01364 0.01350 2.82785 R19 2.05838 0.00018 0.00000 0.00167 0.00167 2.06005 R20 2.12537 -0.00029 0.00000 0.00043 0.00043 2.12580 R21 2.12152 0.00000 0.00000 -0.00238 -0.00238 2.11915 R22 2.11465 -0.00037 0.00000 -0.00139 -0.00139 2.11326 R23 2.12626 -0.00027 0.00000 0.00080 0.00080 2.12706 R24 2.66745 0.00005 0.00000 -0.00326 -0.00292 2.66453 R25 2.30402 0.00079 0.00000 -0.00262 -0.00262 2.30139 R26 2.66410 0.00151 0.00000 -0.00072 -0.00039 2.66371 R27 2.30375 0.00120 0.00000 -0.00086 -0.00086 2.30289 A1 1.94980 0.00067 0.00000 -0.00348 -0.00674 1.94306 A2 1.93352 -0.00030 0.00000 0.01739 0.01821 1.95173 A3 1.95776 -0.00030 0.00000 -0.00351 -0.00259 1.95517 A4 1.81550 -0.00007 0.00000 -0.00190 -0.00038 1.81512 A5 1.92127 -0.00027 0.00000 -0.00353 -0.00296 1.91831 A6 1.87960 0.00028 0.00000 -0.00476 -0.00529 1.87432 A7 1.93870 0.00047 0.00000 -0.00062 -0.00308 1.93563 A8 1.97801 -0.00031 0.00000 -0.01394 -0.01309 1.96492 A9 1.92197 0.00021 0.00000 0.01344 0.01384 1.93580 A10 1.90236 -0.00015 0.00000 -0.00359 -0.00335 1.89900 A11 1.82646 -0.00046 0.00000 0.00374 0.00491 1.83137 A12 1.88960 0.00022 0.00000 0.00242 0.00210 1.89170 A13 1.86143 -0.00027 0.00000 -0.00082 -0.00186 1.85957 A14 1.74047 0.00011 0.00000 -0.02433 -0.02486 1.71561 A15 1.12098 -0.00011 0.00000 -0.01444 -0.01276 1.10822 A16 2.08245 -0.00003 0.00000 0.00174 0.00109 2.08353 A17 2.09304 -0.00020 0.00000 -0.02014 -0.02061 2.07244 A18 2.10752 0.00023 0.00000 0.01927 0.01929 2.12681 A19 2.06034 -0.00036 0.00000 0.00501 0.00471 2.06505 A20 1.62014 0.00031 0.00000 -0.01228 -0.01373 1.60640 A21 2.11843 0.00012 0.00000 0.00546 0.00589 2.12432 A22 1.98795 -0.00015 0.00000 0.02193 0.02181 2.00976 A23 2.10190 0.00023 0.00000 -0.00997 -0.01017 2.09173 A24 1.05253 -0.00021 0.00000 -0.00199 -0.00035 1.05218 A25 1.77889 0.00009 0.00000 0.00283 -0.00230 1.77659 A26 1.60819 -0.00034 0.00000 0.08149 0.08316 1.69135 A27 1.41391 -0.00001 0.00000 -0.06143 -0.05871 1.35520 A28 1.88238 0.00083 0.00000 0.00348 0.00371 1.88609 A29 2.25838 -0.00037 0.00000 0.00883 0.00698 2.26536 A30 2.13996 -0.00045 0.00000 -0.01315 -0.01155 2.12842 A31 1.86048 -0.00036 0.00000 0.00166 -0.00291 1.85757 A32 1.60761 -0.00033 0.00000 -0.03008 -0.02780 1.57981 A33 1.37028 0.00041 0.00000 -0.00050 0.00128 1.37155 A34 1.87669 0.00112 0.00000 0.00729 0.00754 1.88423 A35 2.26324 -0.00077 0.00000 -0.01160 -0.01247 2.25077 A36 2.13779 -0.00034 0.00000 0.00743 0.00766 2.14545 A37 1.96584 -0.00082 0.00000 -0.01857 -0.02058 1.94526 A38 1.81213 -0.00017 0.00000 -0.00347 -0.00259 1.80954 A39 1.92135 0.00021 0.00000 0.01227 0.01244 1.93379 A40 1.95021 0.00014 0.00000 -0.01033 -0.00991 1.94030 A41 1.93044 0.00066 0.00000 0.02041 0.02095 1.95139 A42 1.87889 -0.00004 0.00000 -0.00111 -0.00136 1.87754 A43 1.96105 0.00033 0.00000 -0.01054 -0.01402 1.94704 A44 1.90668 -0.00026 0.00000 -0.00766 -0.00662 1.90006 A45 1.81726 0.00006 0.00000 0.00107 0.00232 1.81958 A46 1.95460 0.00001 0.00000 0.01646 0.01749 1.97210 A47 1.92874 -0.00020 0.00000 -0.00107 -0.00035 1.92840 A48 1.88942 0.00005 0.00000 0.00079 0.00022 1.88964 A49 1.90025 -0.00259 0.00000 -0.01768 -0.01801 1.88224 A50 2.35320 0.00079 0.00000 0.00151 0.00168 2.35487 A51 2.02972 0.00180 0.00000 0.01619 0.01635 2.04607 A52 1.86573 0.00263 0.00000 0.02046 0.02056 1.88629 A53 1.89960 -0.00199 0.00000 -0.01338 -0.01375 1.88585 A54 2.36222 -0.00144 0.00000 -0.01629 -0.01611 2.34611 A55 2.02133 0.00343 0.00000 0.02970 0.02987 2.05120 D1 0.73519 -0.00015 0.00000 -0.09197 -0.09173 0.64346 D2 -1.34305 -0.00004 0.00000 -0.11194 -0.11052 -1.45357 D3 -2.33051 0.00003 0.00000 -0.09906 -0.09822 -2.42872 D4 -1.28018 -0.00028 0.00000 -0.09832 -0.09844 -1.37861 D5 2.92477 -0.00017 0.00000 -0.11829 -0.11722 2.80755 D6 1.93731 -0.00010 0.00000 -0.10541 -0.10492 1.83239 D7 2.90204 -0.00022 0.00000 -0.10194 -0.10263 2.79941 D8 0.82379 -0.00012 0.00000 -0.12191 -0.12141 0.70238 D9 -0.16366 -0.00004 0.00000 -0.10903 -0.10911 -0.27278 D10 0.16653 0.00000 0.00000 0.13604 0.13579 0.30232 D11 2.34684 0.00006 0.00000 0.14414 0.14357 2.49041 D12 -1.92110 0.00003 0.00000 0.14218 0.14206 -1.77904 D13 2.25298 -0.00006 0.00000 0.15386 0.15379 2.40677 D14 -1.84990 0.00000 0.00000 0.16195 0.16157 -1.68833 D15 0.16535 -0.00002 0.00000 0.15999 0.16006 0.32541 D16 -2.02065 0.00010 0.00000 0.14579 0.14618 -1.87447 D17 0.15966 0.00016 0.00000 0.15388 0.15396 0.31362 D18 2.17490 0.00014 0.00000 0.15192 0.15245 2.32735 D19 -0.96419 0.00019 0.00000 -0.03742 -0.03723 -1.00142 D20 0.90841 0.00027 0.00000 -0.03492 -0.03677 0.87164 D21 2.10226 0.00001 0.00000 -0.02970 -0.03016 2.07210 D22 -3.11279 0.00026 0.00000 -0.02188 -0.02102 -3.13382 D23 -1.24020 0.00033 0.00000 -0.01937 -0.02056 -1.26076 D24 -0.04635 0.00007 0.00000 -0.01416 -0.01395 -0.06030 D25 1.05093 0.00003 0.00000 -0.02513 -0.02464 1.02629 D26 2.92353 0.00010 0.00000 -0.02263 -0.02418 2.89935 D27 -2.16581 -0.00015 0.00000 -0.01742 -0.01757 -2.18337 D28 0.26322 0.00018 0.00000 0.10355 0.10306 0.36628 D29 2.37605 -0.00020 0.00000 0.07885 0.07888 2.45493 D30 -1.90011 -0.00024 0.00000 0.08119 0.08148 -1.81863 D31 2.45472 0.00000 0.00000 0.08269 0.08192 2.53664 D32 -1.71563 -0.00038 0.00000 0.05799 0.05774 -1.65789 D33 0.29139 -0.00042 0.00000 0.06033 0.06034 0.35173 D34 -1.81029 -0.00004 0.00000 0.08573 0.08530 -1.72499 D35 0.30255 -0.00042 0.00000 0.06103 0.06112 0.36367 D36 2.30957 -0.00046 0.00000 0.06338 0.06372 2.37329 D37 1.09445 0.00045 0.00000 -0.14721 -0.14668 0.94777 D38 -0.80782 -0.00057 0.00000 -0.14526 -0.14530 -0.95311 D39 -2.95020 -0.00026 0.00000 -0.15947 -0.15933 -3.10953 D40 -1.08253 0.00054 0.00000 -0.13708 -0.13547 -1.21800 D41 -2.98480 -0.00048 0.00000 -0.13513 -0.13409 -3.11889 D42 1.15601 -0.00017 0.00000 -0.14933 -0.14812 1.00788 D43 3.11391 0.00032 0.00000 -0.17078 -0.17025 2.94366 D44 1.21164 -0.00070 0.00000 -0.16883 -0.16887 1.04278 D45 -0.93074 -0.00039 0.00000 -0.18303 -0.18290 -1.11364 D46 -1.32162 -0.00035 0.00000 -0.02208 -0.01997 -1.34159 D47 2.92957 0.00031 0.00000 0.00128 0.00261 2.93218 D48 0.83668 -0.00019 0.00000 -0.00426 -0.00320 0.83348 D49 0.62828 -0.00043 0.00000 -0.05262 -0.05216 0.57612 D50 -1.40371 0.00024 0.00000 -0.02926 -0.02958 -1.43330 D51 2.78658 -0.00026 0.00000 -0.03481 -0.03539 2.75119 D52 -2.53326 -0.00006 0.00000 -0.00286 -0.00224 -2.53550 D53 1.71793 0.00060 0.00000 0.02050 0.02033 1.73827 D54 -0.37496 0.00010 0.00000 0.01496 0.01453 -0.36043 D55 1.15859 -0.00016 0.00000 -0.09393 -0.09501 1.06358 D56 -0.99515 -0.00008 0.00000 -0.08837 -0.08882 -1.08396 D57 -3.10317 -0.00001 0.00000 -0.09976 -0.10087 3.07914 D58 -0.85630 0.00011 0.00000 -0.07660 -0.07595 -0.93225 D59 -3.01003 0.00019 0.00000 -0.07103 -0.06976 -3.07980 D60 1.16513 0.00026 0.00000 -0.08243 -0.08182 1.08331 D61 2.30541 -0.00025 0.00000 -0.12633 -0.12701 2.17840 D62 0.15168 -0.00017 0.00000 -0.12076 -0.12082 0.03086 D63 -1.95635 -0.00010 0.00000 -0.13216 -0.13288 -2.08922 D64 1.18523 -0.00058 0.00000 -0.12446 -0.12618 1.05904 D65 3.08327 0.00020 0.00000 -0.10136 -0.10186 2.98142 D66 -1.05856 -0.00020 0.00000 -0.12455 -0.12656 -1.18513 D67 -0.95225 -0.00029 0.00000 -0.13084 -0.13126 -1.08351 D68 0.94580 0.00049 0.00000 -0.10774 -0.10694 0.83886 D69 3.08714 0.00009 0.00000 -0.13093 -0.13164 2.95550 D70 -2.91829 -0.00058 0.00000 -0.10912 -0.10977 -3.02805 D71 -1.02024 0.00020 0.00000 -0.08602 -0.08544 -1.10568 D72 1.12111 -0.00019 0.00000 -0.10922 -0.11015 1.01096 D73 -0.03424 0.00006 0.00000 0.13343 0.13293 0.09869 D74 1.67137 -0.00005 0.00000 0.10333 0.10377 1.77514 D75 -1.58224 0.00003 0.00000 0.13596 0.13705 -1.44519 D76 -1.71340 0.00019 0.00000 0.04363 0.04268 -1.67072 D77 -0.00778 0.00008 0.00000 0.01353 0.01351 0.00573 D78 3.02179 0.00016 0.00000 0.04617 0.04679 3.06858 D79 1.50332 0.00005 0.00000 0.05707 0.05540 1.55872 D80 -3.07425 -0.00006 0.00000 0.02698 0.02624 -3.04801 D81 -0.04468 0.00002 0.00000 0.05961 0.05952 0.01484 D82 -1.80299 -0.00016 0.00000 -0.04040 -0.03746 -1.84045 D83 1.33272 0.00001 0.00000 -0.03621 -0.03377 1.29895 D84 -0.00089 -0.00008 0.00000 -0.00932 -0.00985 -0.01074 D85 3.13482 0.00009 0.00000 -0.00514 -0.00616 3.12865 D86 3.07179 0.00005 0.00000 -0.02057 -0.02047 3.05132 D87 -0.07568 0.00022 0.00000 -0.01638 -0.01678 -0.09247 D88 1.90151 -0.00041 0.00000 -0.02120 -0.02460 1.87691 D89 -1.23008 -0.00031 0.00000 -0.02431 -0.02711 -1.25719 D90 0.01406 -0.00007 0.00000 -0.01363 -0.01293 0.00113 D91 -3.11753 0.00003 0.00000 -0.01674 -0.01544 -3.13297 D92 -3.02536 -0.00010 0.00000 -0.04190 -0.04217 -3.06753 D93 0.12624 0.00000 0.00000 -0.04501 -0.04469 0.08155 D94 0.00963 0.00005 0.00000 0.00077 0.00168 0.01130 D95 -3.12731 -0.00008 0.00000 -0.00251 -0.00123 -3.12854 D96 -0.01433 0.00001 0.00000 0.00748 0.00641 -0.00792 D97 3.11945 -0.00010 0.00000 0.00966 0.00819 3.12764 Item Value Threshold Converged? Maximum Force 0.007077 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.387782 0.001800 NO RMS Displacement 0.106667 0.001200 NO Predicted change in Energy=-1.398841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.268277 -0.484006 2.403479 2 6 0 3.112981 -0.963451 0.135472 3 6 0 2.463516 1.372614 0.743291 4 6 0 2.171549 -1.240197 1.189705 5 6 0 -0.330358 -0.379169 0.739834 6 6 0 -0.149340 0.961302 0.645709 7 6 0 3.047665 0.554768 -0.294040 8 6 0 2.676074 1.024896 2.113714 9 6 0 -0.463318 -0.928931 -0.648529 10 8 0 -0.366271 0.149671 -1.551481 11 6 0 -0.166626 1.328490 -0.804875 12 8 0 -0.043658 2.372018 -1.422128 13 8 0 -0.624684 -2.039291 -1.122033 14 1 0 3.090609 -0.864996 3.068947 15 1 0 1.317188 -0.515385 2.994970 16 1 0 2.945794 -1.601262 -0.768017 17 1 0 4.169251 -1.119334 0.489285 18 1 0 1.844113 2.228928 0.453149 19 1 0 1.367816 -1.967394 1.026353 20 1 0 -0.454760 -1.006237 1.623048 21 1 0 -0.076980 1.700876 1.443317 22 1 0 4.124717 0.828342 -0.468893 23 1 0 2.506454 0.669703 -1.269453 24 1 0 2.125806 1.690918 2.823779 25 1 0 3.772146 1.069098 2.365966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.467235 0.000000 3 C 2.498275 2.499690 0.000000 4 C 1.433328 1.440239 2.666704 0.000000 5 C 3.087330 3.544463 3.297649 2.683895 0.000000 6 C 3.320172 3.822009 2.646832 3.244851 1.355909 7 C 2.993845 1.579157 1.444354 2.488167 3.654062 8 C 1.589669 2.838636 1.429737 2.497796 3.591319 9 C 4.119991 3.661389 3.975001 3.227773 1.499156 10 O 4.794174 4.023686 3.843081 3.985771 2.351827 11 C 4.416721 4.110118 3.052280 4.005442 2.308470 12 O 5.304450 4.849314 3.460314 4.977641 3.510742 13 O 4.818441 4.087651 4.965633 3.715051 2.511808 14 H 1.124380 2.935212 3.287677 2.125323 4.166990 15 H 1.120453 3.406224 3.154151 2.124680 2.796176 16 H 3.430113 1.118501 3.370546 2.136000 3.807925 17 H 2.771549 1.124807 3.030488 2.120379 4.566957 18 H 3.368043 3.449961 1.095955 3.561539 3.407739 19 H 2.215343 2.201629 3.526519 1.096123 2.342722 20 H 2.880404 3.865681 3.866425 2.672082 1.090301 21 H 3.346020 4.357172 2.655544 3.710810 2.210357 22 H 3.663215 2.144619 2.127254 3.293124 4.771456 23 H 3.857227 2.238053 2.132385 3.131666 3.631097 24 H 2.219740 3.904765 2.131618 3.356148 3.828946 25 H 2.162212 3.088828 2.106587 3.046038 4.644601 6 7 8 9 10 6 C 0.000000 7 C 3.356969 0.000000 8 C 3.184657 2.481205 0.000000 9 C 2.312275 3.828058 4.615540 0.000000 10 O 2.352329 3.660631 4.843092 1.410008 0.000000 11 C 1.496436 3.345334 4.085495 2.282197 1.409573 12 O 2.505442 3.759156 4.659813 3.416260 2.249363 13 O 3.514886 4.571745 5.545656 1.217844 2.245609 14 H 4.438999 3.650652 2.157777 5.143356 5.859004 15 H 3.138524 3.867475 2.235095 4.076310 4.893521 16 H 4.259719 2.209863 3.908174 3.476831 3.827448 17 H 4.796222 2.161984 3.076698 4.774052 5.132842 18 H 2.370192 2.193090 2.213442 4.063251 3.636984 19 H 3.320228 3.305546 3.442047 2.690110 3.759555 20 H 2.218035 4.287067 3.764090 2.272908 3.379584 21 H 1.090130 3.754381 2.913020 3.382449 3.385077 22 H 4.419002 1.124925 2.967668 4.916334 4.669215 23 H 3.287265 1.121405 3.405987 3.429391 2.933006 24 H 3.233050 3.444047 1.118290 5.062025 5.265814 25 H 4.283568 2.804469 1.125593 5.569421 5.772195 11 12 13 14 15 11 C 0.000000 12 O 1.218635 0.000000 13 O 3.413555 4.459517 0.000000 14 H 5.516109 6.361733 5.722472 0.000000 15 H 4.476650 5.449748 4.800299 1.809067 0.000000 16 H 4.274572 5.015141 3.614624 3.909648 4.241645 17 H 5.144562 5.795830 5.140475 2.807634 3.844148 18 H 2.537022 2.664737 5.176278 4.238929 3.777533 19 H 4.070720 5.178592 2.931005 2.890585 2.446700 20 H 3.380648 4.566695 2.937949 3.831477 2.294102 21 H 2.280586 2.943182 4.568353 4.388620 3.043541 22 H 4.333434 4.546091 5.586297 4.056240 4.656840 23 H 2.791986 3.069895 4.142994 4.638777 4.583021 24 H 4.307403 4.816451 6.086796 2.742928 2.356044 25 H 5.063145 5.532415 6.415632 2.167809 2.988821 16 17 18 19 20 16 H 0.000000 17 H 1.819316 0.000000 18 H 4.168369 4.076571 0.000000 19 H 2.417402 2.975850 4.261988 0.000000 20 H 4.199406 4.762320 4.137605 2.145146 0.000000 21 H 4.993122 5.185966 2.224830 3.964530 2.739248 22 H 2.717040 2.171067 2.830717 4.201476 5.358498 23 H 2.366799 3.009769 2.416037 3.677159 4.465884 24 H 4.940833 4.186054 2.447180 4.145906 3.921189 25 H 4.199468 2.910131 2.953199 4.098249 4.767145 21 22 23 24 25 21 H 0.000000 22 H 4.698097 0.000000 23 H 3.885430 1.812412 0.000000 24 H 2.599622 3.947324 4.235837 0.000000 25 H 4.008265 2.866827 3.870112 1.818430 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.277575 -0.718934 0.956956 2 6 0 1.578295 -0.872269 -1.404134 3 6 0 1.390827 1.310117 -0.199768 4 6 0 1.476458 -1.350979 -0.049603 5 6 0 -0.798495 -0.706165 1.220080 6 6 0 -0.735647 0.648247 1.230530 7 6 0 1.238600 0.667825 -1.484466 8 6 0 2.398596 0.845431 0.701683 9 6 0 -1.738130 -1.119523 0.127518 10 8 0 -2.228892 0.051206 -0.486216 11 6 0 -1.637446 1.160323 0.151708 12 8 0 -1.933376 2.269331 -0.257681 13 8 0 -2.134413 -2.185363 -0.308474 14 1 0 3.341615 -1.081534 0.933039 15 1 0 1.882508 -0.907835 1.988291 16 1 0 0.907724 -1.426532 -2.107108 17 1 0 2.634684 -0.956074 -1.781241 18 1 0 0.707612 2.124646 0.066459 19 1 0 0.751909 -2.135055 0.198872 20 1 0 -0.349419 -1.430865 1.899709 21 1 0 -0.206508 1.304565 1.921647 22 1 0 1.982610 1.065900 -2.228403 23 1 0 0.214079 0.827865 -1.911424 24 1 0 2.381505 1.374903 1.686539 25 1 0 3.421329 0.974170 0.249574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1556459 0.7125113 0.5857759 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1643796163 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999353 0.035579 0.003817 -0.003486 Ang= 4.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.599753603376E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 -0.000597291 0.003469702 0.006888845 2 6 0.000003174 -0.001214181 -0.003577065 3 6 -0.002062984 0.005637933 -0.009173091 4 6 -0.000726954 -0.007450956 -0.004002227 5 6 -0.001181697 -0.005603922 -0.003548537 6 6 -0.000187959 0.002995065 -0.001535601 7 6 0.002321974 -0.001414587 0.001178477 8 6 0.001927674 -0.000431226 0.007502052 9 6 0.000920929 0.005082317 0.006166702 10 8 0.000149178 0.000710527 -0.003927029 11 6 -0.000025065 -0.002549539 0.004915394 12 8 -0.000565764 -0.001880128 -0.001063287 13 8 0.000015016 0.000867401 -0.000459925 14 1 0.000958924 0.000831598 -0.000391186 15 1 0.000131665 -0.000093600 0.000299738 16 1 0.000156622 0.000080884 -0.000418209 17 1 -0.000166714 -0.000009394 0.000194567 18 1 -0.000554168 0.000571623 0.000954360 19 1 0.000649718 0.000097360 0.000021723 20 1 -0.000512481 0.000494171 -0.000309231 21 1 -0.000260772 0.000548923 -0.000833661 22 1 0.000261481 -0.000066168 -0.000138799 23 1 -0.000379158 0.000197310 0.000564941 24 1 -0.000322375 -0.000074513 0.000080015 25 1 0.000047026 -0.000796600 0.000611032 ------------------------------------------------------------------- Cartesian Forces: Max 0.009173091 RMS 0.002625197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008757668 RMS 0.001228681 Search for a saddle point. Step number 60 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02214 -0.00098 0.00089 0.00201 0.00515 Eigenvalues --- 0.00753 0.01179 0.01255 0.01560 0.01803 Eigenvalues --- 0.02246 0.02666 0.02959 0.03116 0.03331 Eigenvalues --- 0.03615 0.03686 0.03751 0.03931 0.04050 Eigenvalues --- 0.04104 0.04184 0.04310 0.04601 0.04974 Eigenvalues --- 0.05349 0.05567 0.06158 0.06737 0.06880 Eigenvalues --- 0.07208 0.07674 0.07892 0.08440 0.09275 Eigenvalues --- 0.09505 0.11198 0.11784 0.13218 0.15408 Eigenvalues --- 0.15782 0.16464 0.20260 0.23004 0.27898 Eigenvalues --- 0.31467 0.35161 0.35430 0.36396 0.36881 Eigenvalues --- 0.37421 0.37653 0.37731 0.38040 0.38054 Eigenvalues --- 0.38358 0.39471 0.39825 0.40678 0.42635 Eigenvalues --- 0.43679 0.44724 0.45739 0.50026 0.50836 Eigenvalues --- 0.70888 0.95673 1.29159 1.32076 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 0.56157 0.53085 0.17718 0.16384 -0.15885 D27 D62 D61 D3 D53 1 -0.14050 -0.13567 -0.13343 0.13240 0.13185 RFO step: Lambda0=1.714328542D-06 Lambda=-1.64677006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08867115 RMS(Int)= 0.00337336 Iteration 2 RMS(Cart)= 0.00450265 RMS(Int)= 0.00122675 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00122674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70860 0.00876 0.00000 0.04801 0.04827 2.75686 R2 3.00404 0.00109 0.00000 -0.00515 -0.00581 2.99823 R3 2.12477 0.00019 0.00000 -0.00221 -0.00221 2.12256 R4 2.11735 0.00005 0.00000 0.00021 0.00021 2.11756 R5 2.72166 0.00248 0.00000 -0.00712 -0.00780 2.71386 R6 2.98417 0.00130 0.00000 0.00932 0.00911 2.99328 R7 2.11366 0.00027 0.00000 -0.00068 -0.00068 2.11298 R8 2.12558 -0.00009 0.00000 0.00022 0.00022 2.12580 R9 5.00179 0.00054 0.00000 0.10926 0.10934 5.11113 R10 2.72943 0.00205 0.00000 -0.00288 -0.00237 2.72706 R11 2.70181 0.00855 0.00000 0.04132 0.04043 2.74224 R12 2.07105 0.00051 0.00000 -0.00178 -0.00178 2.06927 R13 5.07183 0.00165 0.00000 0.02635 0.02678 5.09860 R14 2.07137 -0.00054 0.00000 -0.00435 -0.00435 2.06703 R15 2.56230 0.00241 0.00000 0.00945 0.00989 2.57219 R16 2.83299 -0.00484 0.00000 -0.02206 -0.02200 2.81100 R17 2.06037 -0.00048 0.00000 -0.00120 -0.00120 2.05917 R18 2.82785 -0.00244 0.00000 -0.01379 -0.01410 2.81375 R19 2.06005 -0.00025 0.00000 -0.00068 -0.00068 2.05937 R20 2.12580 0.00026 0.00000 -0.00203 -0.00203 2.12377 R21 2.11915 -0.00029 0.00000 0.00127 0.00127 2.12042 R22 2.11326 0.00017 0.00000 -0.00265 -0.00265 2.11061 R23 2.12706 0.00015 0.00000 -0.00171 -0.00171 2.12535 R24 2.66453 -0.00012 0.00000 0.00215 0.00259 2.66712 R25 2.30139 -0.00061 0.00000 0.00076 0.00076 2.30215 R26 2.66371 -0.00132 0.00000 0.00413 0.00433 2.66804 R27 2.30289 -0.00113 0.00000 -0.00018 -0.00018 2.30271 A1 1.94306 0.00015 0.00000 0.00646 0.00393 1.94699 A2 1.95173 0.00033 0.00000 0.01271 0.01374 1.96546 A3 1.95517 -0.00005 0.00000 -0.02061 -0.02021 1.93496 A4 1.81512 -0.00064 0.00000 -0.00819 -0.00750 1.80761 A5 1.91831 -0.00004 0.00000 0.00515 0.00604 1.92435 A6 1.87432 0.00021 0.00000 0.00568 0.00536 1.87968 A7 1.93563 -0.00032 0.00000 0.00543 0.00205 1.93768 A8 1.96492 0.00045 0.00000 0.01428 0.01548 1.98039 A9 1.93580 -0.00020 0.00000 -0.01297 -0.01245 1.92335 A10 1.89900 0.00010 0.00000 -0.00122 -0.00091 1.89810 A11 1.83137 -0.00003 0.00000 -0.01328 -0.01160 1.81977 A12 1.89170 -0.00003 0.00000 0.00600 0.00553 1.89723 A13 1.85957 -0.00037 0.00000 -0.10923 -0.10717 1.75240 A14 1.71561 0.00025 0.00000 0.09946 0.09684 1.81245 A15 1.10822 0.00026 0.00000 -0.05683 -0.05120 1.05701 A16 2.08353 -0.00086 0.00000 -0.01752 -0.01541 2.06813 A17 2.07244 0.00071 0.00000 0.03749 0.03079 2.10322 A18 2.12681 0.00015 0.00000 -0.02195 -0.01986 2.10695 A19 2.06505 -0.00011 0.00000 0.02497 0.02619 2.09124 A20 1.60640 -0.00005 0.00000 0.06388 0.06480 1.67121 A21 2.12432 0.00031 0.00000 -0.01584 -0.01775 2.10658 A22 2.00976 -0.00070 0.00000 -0.07428 -0.07602 1.93374 A23 2.09173 -0.00022 0.00000 -0.00690 -0.00683 2.08491 A24 1.05218 0.00057 0.00000 0.01884 0.02128 1.07346 A25 1.77659 0.00073 0.00000 -0.03691 -0.03840 1.73819 A26 1.69135 -0.00008 0.00000 -0.00764 -0.00595 1.68540 A27 1.35520 -0.00010 0.00000 0.01214 0.01196 1.36716 A28 1.88609 -0.00109 0.00000 -0.00309 -0.00390 1.88219 A29 2.26536 0.00040 0.00000 0.00923 0.00928 2.27464 A30 2.12842 0.00067 0.00000 -0.00338 -0.00319 2.12523 A31 1.85757 0.00008 0.00000 0.03735 0.03607 1.89364 A32 1.57981 0.00028 0.00000 -0.03552 -0.03579 1.54402 A33 1.37155 -0.00010 0.00000 -0.04289 -0.04147 1.33009 A34 1.88423 -0.00095 0.00000 -0.00590 -0.00520 1.87903 A35 2.25077 0.00077 0.00000 0.01502 0.01444 2.26521 A36 2.14545 0.00017 0.00000 -0.00559 -0.00686 2.13859 A37 1.94526 0.00197 0.00000 0.01148 0.01067 1.95593 A38 1.80954 -0.00035 0.00000 0.00139 0.00201 1.81156 A39 1.93379 -0.00076 0.00000 -0.01350 -0.01400 1.91979 A40 1.94030 -0.00014 0.00000 0.01786 0.01817 1.95847 A41 1.95139 -0.00111 0.00000 -0.02299 -0.02297 1.92843 A42 1.87754 0.00041 0.00000 0.00784 0.00785 1.88539 A43 1.94704 -0.00050 0.00000 -0.01994 -0.02400 1.92304 A44 1.90006 0.00013 0.00000 0.00597 0.00718 1.90724 A45 1.81958 -0.00052 0.00000 -0.00586 -0.00461 1.81497 A46 1.97210 0.00025 0.00000 0.00530 0.00685 1.97895 A47 1.92840 0.00059 0.00000 -0.00028 0.00002 1.92841 A48 1.88964 -0.00001 0.00000 0.01495 0.01433 1.90398 A49 1.88224 0.00276 0.00000 0.01593 0.01591 1.89815 A50 2.35487 -0.00050 0.00000 -0.00344 -0.00345 2.35143 A51 2.04607 -0.00226 0.00000 -0.01247 -0.01247 2.03360 A52 1.88629 -0.00267 0.00000 -0.01991 -0.01969 1.86660 A53 1.88585 0.00195 0.00000 0.01333 0.01276 1.89862 A54 2.34611 0.00123 0.00000 0.01845 0.01873 2.36484 A55 2.05120 -0.00318 0.00000 -0.03182 -0.03155 2.01965 D1 0.64346 -0.00033 0.00000 -0.10479 -0.10471 0.53875 D2 -1.45357 0.00057 0.00000 -0.06638 -0.06666 -1.52023 D3 -2.42872 0.00002 0.00000 -0.14173 -0.14121 -2.56993 D4 -1.37861 0.00016 0.00000 -0.10665 -0.10657 -1.48518 D5 2.80755 0.00106 0.00000 -0.06824 -0.06851 2.73903 D6 1.83239 0.00051 0.00000 -0.14359 -0.14306 1.68933 D7 2.79941 -0.00031 0.00000 -0.10843 -0.10875 2.69065 D8 0.70238 0.00060 0.00000 -0.07002 -0.07070 0.63168 D9 -0.27278 0.00005 0.00000 -0.14537 -0.14525 -0.41803 D10 0.30232 -0.00018 0.00000 0.10359 0.10277 0.40510 D11 2.49041 -0.00011 0.00000 0.10077 0.09998 2.59039 D12 -1.77904 -0.00032 0.00000 0.11763 0.11733 -1.66171 D13 2.40677 -0.00009 0.00000 0.11718 0.11669 2.52346 D14 -1.68833 -0.00002 0.00000 0.11437 0.11390 -1.57443 D15 0.32541 -0.00023 0.00000 0.13123 0.13124 0.45665 D16 -1.87447 -0.00020 0.00000 0.12179 0.12164 -1.75283 D17 0.31362 -0.00013 0.00000 0.11898 0.11885 0.43247 D18 2.32735 -0.00034 0.00000 0.13583 0.13620 2.46355 D19 -1.00142 0.00071 0.00000 0.06914 0.06869 -0.93272 D20 0.87164 0.00008 0.00000 0.11673 0.11468 0.98632 D21 2.07210 0.00039 0.00000 0.10497 0.10426 2.17636 D22 -3.13382 0.00049 0.00000 0.05657 0.05712 -3.07669 D23 -1.26076 -0.00015 0.00000 0.10415 0.10311 -1.15765 D24 -0.06030 0.00017 0.00000 0.09240 0.09269 0.03239 D25 1.02629 0.00035 0.00000 0.04813 0.04817 1.07446 D26 2.89935 -0.00028 0.00000 0.09572 0.09415 2.99350 D27 -2.18337 0.00003 0.00000 0.08396 0.08374 -2.09963 D28 0.36628 -0.00070 0.00000 -0.02682 -0.02733 0.33895 D29 2.45493 -0.00009 0.00000 0.00099 0.00114 2.45608 D30 -1.81863 -0.00014 0.00000 0.00479 0.00505 -1.81358 D31 2.53664 -0.00027 0.00000 -0.00595 -0.00692 2.52972 D32 -1.65789 0.00034 0.00000 0.02186 0.02156 -1.63634 D33 0.35173 0.00029 0.00000 0.02566 0.02546 0.37719 D34 -1.72499 -0.00027 0.00000 -0.00633 -0.00682 -1.73181 D35 0.36367 0.00034 0.00000 0.02148 0.02165 0.38532 D36 2.37329 0.00029 0.00000 0.02528 0.02556 2.39885 D37 0.94777 -0.00099 0.00000 0.04285 0.04098 0.98875 D38 -0.95311 -0.00009 0.00000 0.05609 0.05476 -0.89835 D39 -3.10953 -0.00021 0.00000 0.04817 0.04537 -3.06415 D40 -1.21800 -0.00001 0.00000 0.05798 0.05977 -1.15823 D41 -3.11889 0.00089 0.00000 0.07123 0.07355 -3.04534 D42 1.00788 0.00077 0.00000 0.06330 0.06416 1.07205 D43 2.94366 -0.00002 0.00000 0.12431 0.12683 3.07049 D44 1.04278 0.00088 0.00000 0.13755 0.14061 1.18339 D45 -1.11364 0.00076 0.00000 0.12962 0.13123 -0.98241 D46 -1.34159 0.00078 0.00000 -0.00565 -0.00498 -1.34657 D47 2.93218 0.00010 0.00000 -0.02540 -0.02580 2.90638 D48 0.83348 0.00044 0.00000 -0.03203 -0.03239 0.80109 D49 0.57612 0.00039 0.00000 0.03342 0.03415 0.61026 D50 -1.43330 -0.00030 0.00000 0.01366 0.01333 -1.41997 D51 2.75119 0.00004 0.00000 0.00704 0.00674 2.75793 D52 -2.53550 0.00059 0.00000 0.10716 0.10945 -2.42605 D53 1.73827 -0.00009 0.00000 0.08741 0.08863 1.82690 D54 -0.36043 0.00025 0.00000 0.08079 0.08204 -0.27839 D55 1.06358 -0.00020 0.00000 -0.14150 -0.14167 0.92191 D56 -1.08396 -0.00018 0.00000 -0.13811 -0.13792 -1.22189 D57 3.07914 -0.00077 0.00000 -0.16091 -0.16143 2.91771 D58 -0.93225 0.00045 0.00000 -0.06897 -0.06935 -1.00160 D59 -3.07980 0.00046 0.00000 -0.06558 -0.06560 3.13779 D60 1.08331 -0.00013 0.00000 -0.08838 -0.08911 0.99420 D61 2.17840 0.00024 0.00000 -0.14405 -0.14391 2.03449 D62 0.03086 0.00026 0.00000 -0.14065 -0.14017 -0.10931 D63 -2.08922 -0.00034 0.00000 -0.16345 -0.16367 -2.25290 D64 1.05904 0.00014 0.00000 -0.01191 -0.01306 1.04599 D65 2.98142 -0.00087 0.00000 -0.02476 -0.02596 2.95545 D66 -1.18513 -0.00018 0.00000 -0.02672 -0.02806 -1.21319 D67 -1.08351 0.00054 0.00000 -0.05235 -0.05129 -1.13481 D68 0.83886 -0.00048 0.00000 -0.06520 -0.06420 0.77466 D69 2.95550 0.00022 0.00000 -0.06715 -0.06630 2.88921 D70 -3.02805 0.00034 0.00000 -0.08132 -0.08077 -3.10883 D71 -1.10568 -0.00067 0.00000 -0.09417 -0.09368 -1.19936 D72 1.01096 0.00003 0.00000 -0.09612 -0.09578 0.91519 D73 0.09869 -0.00020 0.00000 -0.01662 -0.01399 0.08469 D74 1.77514 -0.00018 0.00000 -0.04437 -0.04269 1.73245 D75 -1.44519 -0.00034 0.00000 0.00575 0.00764 -1.43755 D76 -1.67072 -0.00008 0.00000 0.00638 0.00747 -1.66325 D77 0.00573 -0.00006 0.00000 -0.02137 -0.02123 -0.01550 D78 3.06858 -0.00022 0.00000 0.02875 0.02911 3.09769 D79 1.55872 0.00030 0.00000 -0.02975 -0.02915 1.52957 D80 -3.04801 0.00032 0.00000 -0.05751 -0.05785 -3.10587 D81 0.01484 0.00016 0.00000 -0.00738 -0.00752 0.00732 D82 -1.84045 -0.00037 0.00000 0.07305 0.07396 -1.76649 D83 1.29895 -0.00026 0.00000 0.08121 0.08190 1.38085 D84 -0.01074 0.00015 0.00000 0.02997 0.02994 0.01920 D85 3.12865 0.00026 0.00000 0.03813 0.03788 -3.11665 D86 3.05132 -0.00021 0.00000 0.06345 0.06354 3.11486 D87 -0.09247 -0.00010 0.00000 0.07161 0.07148 -0.02098 D88 1.87691 0.00002 0.00000 0.03250 0.03140 1.90831 D89 -1.25719 -0.00006 0.00000 0.03962 0.03864 -1.21856 D90 0.00113 -0.00005 0.00000 0.00584 0.00585 0.00698 D91 -3.13297 -0.00013 0.00000 0.01296 0.01309 -3.11988 D92 -3.06753 0.00006 0.00000 -0.04172 -0.04119 -3.10872 D93 0.08155 -0.00002 0.00000 -0.03460 -0.03395 0.04760 D94 0.01130 -0.00019 0.00000 -0.02596 -0.02573 -0.01443 D95 -3.12854 -0.00028 0.00000 -0.03246 -0.03204 3.12260 D96 -0.00792 0.00017 0.00000 0.01338 0.01300 0.00508 D97 3.12764 0.00025 0.00000 0.00785 0.00757 3.13521 Item Value Threshold Converged? Maximum Force 0.008758 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.439636 0.001800 NO RMS Displacement 0.088356 0.001200 NO Predicted change in Energy=-1.401790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.287120 -0.441637 2.454285 2 6 0 3.018841 -0.929101 0.108797 3 6 0 2.471197 1.420438 0.807930 4 6 0 2.153222 -1.208106 1.220229 5 6 0 -0.372775 -0.423843 0.687476 6 6 0 -0.178348 0.920212 0.595684 7 6 0 2.977175 0.607857 -0.271996 8 6 0 2.788988 1.036555 2.170801 9 6 0 -0.432918 -0.971067 -0.694417 10 8 0 -0.242764 0.086191 -1.609859 11 6 0 -0.087097 1.265761 -0.849762 12 8 0 0.095861 2.286670 -1.489381 13 8 0 -0.607526 -2.078490 -1.171120 14 1 0 3.072855 -0.859869 3.139342 15 1 0 1.319149 -0.421230 3.018452 16 1 0 2.781610 -1.531811 -0.802633 17 1 0 4.090755 -1.114780 0.395117 18 1 0 1.781962 2.246982 0.605866 19 1 0 1.379075 -1.974330 1.119988 20 1 0 -0.518506 -1.057175 1.562130 21 1 0 -0.118039 1.671494 1.382792 22 1 0 4.045511 0.851015 -0.522136 23 1 0 2.361148 0.757202 -1.197878 24 1 0 2.358451 1.725478 2.937260 25 1 0 3.903014 0.977556 2.313603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.504866 0.000000 3 C 2.492327 2.511779 0.000000 4 C 1.458869 1.436113 2.679616 0.000000 5 C 3.193270 3.477530 3.391763 2.698065 0.000000 6 C 3.374547 3.725458 2.704693 3.218076 1.361143 7 C 3.001703 1.583976 1.443101 2.490654 3.634165 8 C 1.586596 2.858058 1.451130 2.519184 3.785467 9 C 4.194428 3.544229 4.050954 3.226480 1.487515 10 O 4.816241 3.823959 3.871886 3.927512 2.356860 11 C 4.412351 3.922130 3.052333 3.927328 2.302059 12 O 5.272360 4.630246 3.416170 4.877313 3.507879 13 O 4.919535 4.013704 5.063366 3.754710 2.499469 14 H 1.123210 3.031817 3.316214 2.156384 4.251368 15 H 1.120566 3.407783 3.099252 2.132712 2.880289 16 H 3.469945 1.118142 3.377283 2.142808 3.660350 17 H 2.818935 1.124924 3.036562 2.107974 4.526142 18 H 3.301593 3.444482 1.095012 3.528868 3.432617 19 H 2.225767 2.191767 3.579743 1.093823 2.379086 20 H 3.007717 3.826409 3.955466 2.697741 1.089664 21 H 3.376124 4.269213 2.664140 3.671124 2.222339 22 H 3.690795 2.149637 2.138172 3.294931 4.754963 23 H 3.844606 2.232393 2.115481 3.122965 3.524736 24 H 2.221427 3.934858 2.154022 3.405324 4.140133 25 H 2.155230 3.046026 2.124452 3.005721 4.784410 6 7 8 9 10 6 C 0.000000 7 C 3.287516 0.000000 8 C 3.361491 2.487258 0.000000 9 C 2.303498 3.781558 4.756123 0.000000 10 O 2.358847 3.525624 4.938431 1.411378 0.000000 11 C 1.488975 3.186913 4.177105 2.268728 1.411866 12 O 2.507967 3.549988 4.713031 3.394765 2.229639 13 O 3.506851 4.568913 5.692825 1.218244 2.238613 14 H 4.495465 3.714916 2.148272 5.196202 5.868839 15 H 3.148297 3.825587 2.236979 4.142156 4.911040 16 H 4.090118 2.213143 3.929105 3.264864 3.523689 17 H 4.733567 2.156983 3.078293 4.655250 4.923580 18 H 2.367117 2.210408 2.219969 4.117314 3.698374 19 H 3.328488 3.340544 3.486759 2.753529 3.785257 20 H 2.227058 4.284406 3.961528 2.259811 3.383022 21 H 1.089771 3.667424 3.078135 3.375955 3.388909 22 H 4.369816 1.123849 2.977446 4.837974 4.489699 23 H 3.113275 1.122075 3.407211 3.323732 2.720356 24 H 3.544966 3.454159 1.116887 5.315278 5.489069 25 H 4.428550 2.771132 1.124689 5.625444 5.777158 11 12 13 14 15 11 C 0.000000 12 O 1.218541 0.000000 13 O 3.399725 4.432907 0.000000 14 H 5.515120 6.339423 5.797441 0.000000 15 H 4.448207 5.399048 4.900113 1.811768 0.000000 16 H 4.007257 4.718652 3.452663 4.009426 4.239443 17 H 4.967005 5.574977 5.045362 2.938005 3.878750 18 H 2.564182 2.689716 5.251385 4.211583 3.626862 19 H 4.065435 5.158640 3.034240 2.861591 2.453543 20 H 3.376296 4.568421 2.919189 3.927391 2.429460 21 H 2.269334 2.945093 4.563381 4.435659 3.019998 22 H 4.166269 4.312355 5.536599 4.156874 4.646226 23 H 2.524622 2.748777 4.105470 4.683260 4.500212 24 H 4.531400 5.002940 6.336086 2.689838 2.386440 25 H 5.100090 5.538130 6.467432 2.178793 3.021551 16 17 18 19 20 16 H 0.000000 17 H 1.822740 0.000000 18 H 4.154810 4.083673 0.000000 19 H 2.420620 2.935553 4.271547 0.000000 20 H 4.087560 4.755052 4.138122 2.153479 0.000000 21 H 4.842026 5.143226 2.131855 3.949993 2.763724 22 H 2.711823 2.169734 2.888731 4.217703 5.368016 23 H 2.360633 3.005576 2.410061 3.714598 4.382011 24 H 4.977529 4.186936 2.457582 4.236771 4.232142 25 H 4.155165 2.844944 3.004442 4.063079 4.924904 21 22 23 24 25 21 H 0.000000 22 H 4.651568 0.000000 23 H 3.693529 1.817280 0.000000 24 H 2.924430 3.946932 4.246991 0.000000 25 H 4.185311 2.842135 3.841407 1.825927 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315351 -0.850187 0.867917 2 6 0 1.361341 -0.854289 -1.448157 3 6 0 1.497383 1.280989 -0.132438 4 6 0 1.389780 -1.396430 -0.118610 5 6 0 -0.855790 -0.747231 1.228797 6 6 0 -0.700466 0.603593 1.290925 7 6 0 1.160149 0.716550 -1.417048 8 6 0 2.591569 0.691880 0.616885 9 6 0 -1.808293 -1.046224 0.126054 10 8 0 -2.194512 0.167671 -0.481632 11 6 0 -1.534319 1.204205 0.213428 12 8 0 -1.752147 2.333375 -0.189520 13 8 0 -2.299129 -2.063392 -0.330638 14 1 0 3.336290 -1.314313 0.805699 15 1 0 1.930789 -1.011161 1.908046 16 1 0 0.569549 -1.305343 -2.096121 17 1 0 2.359649 -0.996062 -1.946892 18 1 0 0.877802 2.068884 0.308461 19 1 0 0.693658 -2.195799 0.151341 20 1 0 -0.441122 -1.534414 1.857892 21 1 0 -0.116896 1.207251 1.985652 22 1 0 1.834521 1.089338 -2.235148 23 1 0 0.103583 0.973618 -1.693881 24 1 0 2.781310 1.196494 1.595046 25 1 0 3.536927 0.703134 0.007706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1725013 0.7122592 0.5855788 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.6490992879 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999322 -0.020129 -0.014913 0.026990 Ang= -4.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.492845838181E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 -0.000727377 -0.001271736 -0.011699700 2 6 0.002182737 0.002570755 0.002999865 3 6 0.002705174 -0.003385786 0.008819705 4 6 0.001177651 0.000726723 0.011882896 5 6 0.002386374 0.004833027 0.002694624 6 6 -0.000115453 -0.003765540 0.002043152 7 6 -0.001715836 0.002436850 0.000040874 8 6 -0.002321772 -0.002955015 -0.009686909 9 6 -0.000305591 -0.002009853 -0.004933687 10 8 -0.000951784 -0.000981136 0.004305920 11 6 -0.000980830 0.000702609 -0.005112570 12 8 -0.000035455 0.002772639 0.000806821 13 8 0.000158420 -0.001430303 -0.000331295 14 1 0.000270363 -0.000869837 -0.001585788 15 1 0.000366605 -0.000733868 0.000109836 16 1 -0.000382402 -0.000369649 0.000478401 17 1 0.000835257 0.000075337 -0.000673171 18 1 0.002066509 0.001003794 -0.000512277 19 1 -0.001891002 0.000723016 0.000631886 20 1 -0.001415704 0.001281873 0.000709571 21 1 -0.001863107 -0.000375365 0.000149950 22 1 -0.000070828 0.000067634 0.000703670 23 1 0.001178637 -0.000048181 -0.001446909 24 1 -0.000313756 -0.000520965 -0.000693924 25 1 -0.000236831 0.001522978 0.000299058 ------------------------------------------------------------------- Cartesian Forces: Max 0.011882896 RMS 0.003029716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013912368 RMS 0.001584583 Search for a saddle point. Step number 61 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02236 0.00056 0.00116 0.00225 0.00547 Eigenvalues --- 0.00757 0.01191 0.01254 0.01562 0.01792 Eigenvalues --- 0.02246 0.02659 0.02938 0.03103 0.03323 Eigenvalues --- 0.03607 0.03688 0.03756 0.03861 0.04047 Eigenvalues --- 0.04098 0.04190 0.04317 0.04552 0.04861 Eigenvalues --- 0.05334 0.05546 0.06127 0.06733 0.06864 Eigenvalues --- 0.07198 0.07674 0.07843 0.08436 0.09259 Eigenvalues --- 0.09492 0.11200 0.11707 0.13138 0.15318 Eigenvalues --- 0.15762 0.16316 0.20231 0.23166 0.27824 Eigenvalues --- 0.31460 0.35094 0.35567 0.36408 0.36821 Eigenvalues --- 0.37441 0.37651 0.37736 0.38036 0.38054 Eigenvalues --- 0.38358 0.39450 0.39778 0.40688 0.42661 Eigenvalues --- 0.43658 0.44619 0.45608 0.49926 0.51081 Eigenvalues --- 0.70833 0.95386 1.29155 1.32085 Eigenvectors required to have negative eigenvalues: R9 R13 D63 D62 D6 1 0.57756 0.53086 -0.17946 -0.15453 0.15321 D61 D52 D53 D9 D54 1 -0.15201 0.14770 0.14647 0.14104 0.13723 RFO step: Lambda0=2.758123044D-04 Lambda=-2.63018140D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04541997 RMS(Int)= 0.00107159 Iteration 2 RMS(Cart)= 0.00139196 RMS(Int)= 0.00034190 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00034190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75686 -0.01391 0.00000 -0.02761 -0.02747 2.72939 R2 2.99823 -0.00227 0.00000 -0.00598 -0.00590 2.99234 R3 2.12256 -0.00045 0.00000 0.00196 0.00196 2.12452 R4 2.11756 -0.00027 0.00000 0.00019 0.00019 2.11775 R5 2.71386 0.00078 0.00000 0.00643 0.00625 2.72011 R6 2.99328 0.00068 0.00000 -0.00258 -0.00273 2.99055 R7 2.11298 -0.00011 0.00000 0.00099 0.00099 2.11397 R8 2.12580 0.00061 0.00000 0.00042 0.00042 2.12622 R9 5.11113 0.00289 0.00000 -0.05756 -0.05773 5.05340 R10 2.72706 -0.00198 0.00000 -0.00053 -0.00048 2.72659 R11 2.74224 -0.00992 0.00000 -0.01949 -0.01965 2.72259 R12 2.06927 -0.00045 0.00000 0.00025 0.00025 2.06952 R13 5.09860 0.00049 0.00000 -0.03210 -0.03186 5.06674 R14 2.06703 0.00077 0.00000 0.00256 0.00256 2.06959 R15 2.57219 -0.00257 0.00000 -0.00291 -0.00303 2.56916 R16 2.81100 0.00390 0.00000 0.01006 0.01004 2.82103 R17 2.05917 0.00001 0.00000 0.00008 0.00008 2.05924 R18 2.81375 0.00229 0.00000 0.00684 0.00673 2.82049 R19 2.05937 -0.00025 0.00000 -0.00008 -0.00008 2.05929 R20 2.12377 -0.00021 0.00000 0.00143 0.00143 2.12519 R21 2.12042 0.00054 0.00000 -0.00080 -0.00080 2.11962 R22 2.11061 -0.00068 0.00000 0.00156 0.00156 2.11217 R23 2.12535 -0.00028 0.00000 0.00158 0.00158 2.12694 R24 2.66712 -0.00070 0.00000 -0.00212 -0.00192 2.66519 R25 2.30215 0.00141 0.00000 0.00022 0.00022 2.30237 R26 2.66804 0.00048 0.00000 -0.00321 -0.00306 2.66498 R27 2.30271 0.00189 0.00000 0.00056 0.00056 2.30326 A1 1.94699 0.00162 0.00000 0.00619 0.00518 1.95216 A2 1.96546 -0.00166 0.00000 -0.01427 -0.01377 1.95169 A3 1.93496 -0.00039 0.00000 0.00753 0.00757 1.94253 A4 1.80761 0.00038 0.00000 0.00386 0.00405 1.81166 A5 1.92435 -0.00044 0.00000 -0.00285 -0.00242 1.92193 A6 1.87968 0.00049 0.00000 -0.00111 -0.00125 1.87843 A7 1.93768 0.00067 0.00000 0.00933 0.00864 1.94632 A8 1.98039 -0.00044 0.00000 -0.01252 -0.01231 1.96808 A9 1.92335 0.00015 0.00000 0.00532 0.00541 1.92876 A10 1.89810 -0.00021 0.00000 -0.00126 -0.00108 1.89702 A11 1.81977 -0.00016 0.00000 0.00395 0.00416 1.82394 A12 1.89723 0.00000 0.00000 -0.00370 -0.00379 1.89344 A13 1.75240 0.00163 0.00000 0.05245 0.05315 1.80555 A14 1.81245 -0.00113 0.00000 -0.04676 -0.04737 1.76508 A15 1.05701 0.00044 0.00000 0.03583 0.03658 1.09359 A16 2.06813 -0.00102 0.00000 0.00352 0.00364 2.07177 A17 2.10322 0.00051 0.00000 -0.00210 -0.00421 2.09902 A18 2.10695 0.00056 0.00000 0.00334 0.00416 2.11111 A19 2.09124 -0.00180 0.00000 -0.01323 -0.01319 2.07805 A20 1.67121 -0.00022 0.00000 -0.02296 -0.02319 1.64802 A21 2.10658 0.00016 0.00000 0.00217 0.00219 2.10876 A22 1.93374 0.00095 0.00000 0.01964 0.01957 1.95331 A23 2.08491 0.00163 0.00000 0.01072 0.01059 2.09549 A24 1.07346 -0.00025 0.00000 0.00028 0.00041 1.07387 A25 1.73819 0.00028 0.00000 0.02947 0.02937 1.76756 A26 1.68540 0.00040 0.00000 -0.00389 -0.00359 1.68182 A27 1.36716 -0.00018 0.00000 -0.00152 -0.00157 1.36559 A28 1.88219 0.00054 0.00000 0.00067 0.00055 1.88274 A29 2.27464 -0.00095 0.00000 -0.00552 -0.00583 2.26881 A30 2.12523 0.00038 0.00000 0.00358 0.00366 2.12889 A31 1.89364 -0.00058 0.00000 -0.02290 -0.02322 1.87041 A32 1.54402 0.00041 0.00000 0.02880 0.02887 1.57289 A33 1.33009 0.00097 0.00000 0.02676 0.02710 1.35718 A34 1.87903 0.00109 0.00000 0.00194 0.00218 1.88121 A35 2.26521 -0.00114 0.00000 -0.00511 -0.00535 2.25986 A36 2.13859 0.00002 0.00000 0.00218 0.00147 2.14006 A37 1.95593 -0.00197 0.00000 -0.00191 -0.00222 1.95372 A38 1.81156 0.00034 0.00000 -0.00099 -0.00088 1.81068 A39 1.91979 0.00076 0.00000 0.00420 0.00413 1.92392 A40 1.95847 0.00019 0.00000 -0.01241 -0.01236 1.94611 A41 1.92843 0.00125 0.00000 0.01493 0.01500 1.94343 A42 1.88539 -0.00058 0.00000 -0.00494 -0.00492 1.88047 A43 1.92304 0.00174 0.00000 0.02173 0.02043 1.94347 A44 1.90724 -0.00080 0.00000 -0.00298 -0.00260 1.90464 A45 1.81497 0.00034 0.00000 0.00107 0.00148 1.81646 A46 1.97895 -0.00070 0.00000 -0.00891 -0.00834 1.97061 A47 1.92841 -0.00059 0.00000 -0.00228 -0.00236 1.92606 A48 1.90398 0.00010 0.00000 -0.00797 -0.00820 1.89577 A49 1.89815 -0.00204 0.00000 -0.00569 -0.00581 1.89233 A50 2.35143 0.00076 0.00000 0.00077 0.00083 2.35225 A51 2.03360 0.00128 0.00000 0.00494 0.00500 2.03859 A52 1.86660 0.00242 0.00000 0.00828 0.00835 1.87495 A53 1.89862 -0.00199 0.00000 -0.00483 -0.00507 1.89354 A54 2.36484 -0.00146 0.00000 -0.01148 -0.01137 2.35347 A55 2.01965 0.00345 0.00000 0.01639 0.01650 2.03615 D1 0.53875 0.00043 0.00000 0.05626 0.05613 0.59488 D2 -1.52023 0.00017 0.00000 0.05384 0.05355 -1.46668 D3 -2.56993 0.00064 0.00000 0.06838 0.06837 -2.50156 D4 -1.48518 -0.00005 0.00000 0.05651 0.05652 -1.42865 D5 2.73903 -0.00031 0.00000 0.05409 0.05394 2.79297 D6 1.68933 0.00016 0.00000 0.06863 0.06876 1.75809 D7 2.69065 0.00074 0.00000 0.06245 0.06229 2.75294 D8 0.63168 0.00049 0.00000 0.06003 0.05971 0.69138 D9 -0.41803 0.00096 0.00000 0.07457 0.07453 -0.34350 D10 0.40510 0.00051 0.00000 -0.07279 -0.07329 0.33181 D11 2.59039 0.00026 0.00000 -0.07123 -0.07157 2.51882 D12 -1.66171 0.00018 0.00000 -0.08120 -0.08141 -1.74313 D13 2.52346 -0.00039 0.00000 -0.08426 -0.08459 2.43887 D14 -1.57443 -0.00065 0.00000 -0.08270 -0.08287 -1.65730 D15 0.45665 -0.00072 0.00000 -0.09267 -0.09271 0.36394 D16 -1.75283 0.00018 0.00000 -0.08479 -0.08499 -1.83781 D17 0.43247 -0.00008 0.00000 -0.08323 -0.08327 0.34920 D18 2.46355 -0.00015 0.00000 -0.09320 -0.09311 2.37044 D19 -0.93272 -0.00018 0.00000 -0.00513 -0.00508 -0.93780 D20 0.98632 -0.00087 0.00000 -0.02851 -0.02893 0.95739 D21 2.17636 -0.00042 0.00000 -0.01726 -0.01737 2.15899 D22 -3.07669 -0.00009 0.00000 -0.00138 -0.00113 -3.07783 D23 -1.15765 -0.00077 0.00000 -0.02476 -0.02499 -1.18264 D24 0.03239 -0.00033 0.00000 -0.01351 -0.01343 0.01897 D25 1.07446 0.00010 0.00000 0.00832 0.00846 1.08292 D26 2.99350 -0.00058 0.00000 -0.01506 -0.01539 2.97811 D27 -2.09963 -0.00013 0.00000 -0.00380 -0.00383 -2.10347 D28 0.33895 0.00028 0.00000 -0.02483 -0.02481 0.31414 D29 2.45608 -0.00034 0.00000 -0.04140 -0.04135 2.41473 D30 -1.81358 -0.00049 0.00000 -0.04575 -0.04566 -1.85924 D31 2.52972 0.00003 0.00000 -0.03523 -0.03533 2.49439 D32 -1.63634 -0.00059 0.00000 -0.05181 -0.05187 -1.68820 D33 0.37719 -0.00074 0.00000 -0.05615 -0.05618 0.32102 D34 -1.73181 -0.00015 0.00000 -0.03806 -0.03808 -1.76989 D35 0.38532 -0.00076 0.00000 -0.05464 -0.05462 0.33070 D36 2.39885 -0.00091 0.00000 -0.05898 -0.05893 2.33992 D37 0.98875 0.00081 0.00000 -0.00763 -0.00819 0.98056 D38 -0.89835 -0.00044 0.00000 -0.01771 -0.01797 -0.91632 D39 -3.06415 -0.00014 0.00000 -0.00562 -0.00664 -3.07080 D40 -1.15823 0.00168 0.00000 -0.01544 -0.01478 -1.17302 D41 -3.04534 0.00044 0.00000 -0.02552 -0.02457 -3.06990 D42 1.07205 0.00074 0.00000 -0.01343 -0.01324 1.05881 D43 3.07049 0.00047 0.00000 -0.04238 -0.04144 3.02905 D44 1.18339 -0.00078 0.00000 -0.05245 -0.05123 1.13216 D45 -0.98241 -0.00048 0.00000 -0.04037 -0.03990 -1.02231 D46 -1.34657 0.00018 0.00000 0.02331 0.02350 -1.32307 D47 2.90638 0.00092 0.00000 0.03394 0.03401 2.94039 D48 0.80109 0.00067 0.00000 0.03823 0.03832 0.83941 D49 0.61026 -0.00053 0.00000 0.00274 0.00281 0.61308 D50 -1.41997 0.00020 0.00000 0.01336 0.01332 -1.40665 D51 2.75793 -0.00005 0.00000 0.01766 0.01763 2.77556 D52 -2.42605 -0.00120 0.00000 -0.04857 -0.04841 -2.47446 D53 1.82690 -0.00046 0.00000 -0.03795 -0.03790 1.78900 D54 -0.27839 -0.00071 0.00000 -0.03365 -0.03359 -0.31198 D55 0.92191 0.00008 0.00000 0.08057 0.08066 1.00257 D56 -1.22189 0.00032 0.00000 0.07451 0.07470 -1.14719 D57 2.91771 0.00115 0.00000 0.09309 0.09302 3.01073 D58 -1.00160 -0.00070 0.00000 0.04581 0.04572 -0.95588 D59 3.13779 -0.00045 0.00000 0.03975 0.03976 -3.10564 D60 0.99420 0.00037 0.00000 0.05833 0.05808 1.05229 D61 2.03449 -0.00004 0.00000 0.09690 0.09679 2.13127 D62 -0.10931 0.00021 0.00000 0.09084 0.09082 -0.01849 D63 -2.25290 0.00103 0.00000 0.10942 0.10915 -2.14375 D64 1.04599 -0.00129 0.00000 0.01012 0.00973 1.05572 D65 2.95545 -0.00060 0.00000 0.01531 0.01490 2.97035 D66 -1.21319 -0.00028 0.00000 0.01962 0.01925 -1.19393 D67 -1.13481 0.00051 0.00000 0.02981 0.02979 -1.10502 D68 0.77466 0.00120 0.00000 0.03499 0.03496 0.80961 D69 2.88921 0.00152 0.00000 0.03931 0.03931 2.92852 D70 -3.10883 -0.00092 0.00000 0.02582 0.02576 -3.08306 D71 -1.19936 -0.00023 0.00000 0.03101 0.03093 -1.16843 D72 0.91519 0.00009 0.00000 0.03532 0.03529 0.95047 D73 0.08469 0.00044 0.00000 -0.00326 -0.00274 0.08195 D74 1.73245 0.00109 0.00000 0.02149 0.02187 1.75432 D75 -1.43755 -0.00005 0.00000 -0.01873 -0.01829 -1.45584 D76 -1.66325 -0.00022 0.00000 -0.00976 -0.00961 -1.67286 D77 -0.01550 0.00043 0.00000 0.01499 0.01500 -0.00050 D78 3.09769 -0.00070 0.00000 -0.02523 -0.02516 3.07253 D79 1.52957 0.00038 0.00000 0.01898 0.01902 1.54858 D80 -3.10587 0.00103 0.00000 0.04373 0.04363 -3.06224 D81 0.00732 -0.00011 0.00000 0.00350 0.00347 0.01079 D82 -1.76649 -0.00094 0.00000 -0.04910 -0.04907 -1.81555 D83 1.38085 -0.00043 0.00000 -0.05199 -0.05195 1.32891 D84 0.01920 -0.00040 0.00000 -0.01891 -0.01887 0.00032 D85 -3.11665 0.00010 0.00000 -0.02179 -0.02176 -3.13841 D86 3.11486 -0.00098 0.00000 -0.04499 -0.04505 3.06981 D87 -0.02098 -0.00048 0.00000 -0.04787 -0.04793 -0.06892 D88 1.90831 -0.00074 0.00000 -0.02098 -0.02113 1.88718 D89 -1.21856 -0.00081 0.00000 -0.02883 -0.02895 -1.24751 D90 0.00698 -0.00035 0.00000 -0.00646 -0.00647 0.00052 D91 -3.11988 -0.00042 0.00000 -0.01430 -0.01429 -3.13417 D92 -3.10872 0.00071 0.00000 0.03035 0.03047 -3.07825 D93 0.04760 0.00063 0.00000 0.02250 0.02265 0.07025 D94 -0.01443 0.00017 0.00000 0.01443 0.01443 0.00001 D95 3.12260 -0.00023 0.00000 0.01671 0.01672 3.13932 D96 0.00508 0.00012 0.00000 -0.00533 -0.00538 -0.00031 D97 3.13521 0.00014 0.00000 0.00055 0.00059 3.13581 Item Value Threshold Converged? Maximum Force 0.013912 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.254908 0.001800 NO RMS Displacement 0.045531 0.001200 NO Predicted change in Energy=-1.469811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.287724 -0.467336 2.429823 2 6 0 3.043585 -0.944695 0.110625 3 6 0 2.467363 1.402597 0.781945 4 6 0 2.156849 -1.227428 1.208666 5 6 0 -0.344074 -0.396523 0.714865 6 6 0 -0.161978 0.946647 0.609572 7 6 0 3.018905 0.589930 -0.275024 8 6 0 2.725542 1.028281 2.149037 9 6 0 -0.434680 -0.956235 -0.666091 10 8 0 -0.299188 0.103816 -1.586444 11 6 0 -0.129467 1.289859 -0.842604 12 8 0 0.011125 2.319503 -1.479491 13 8 0 -0.594283 -2.070836 -1.131486 14 1 0 3.108041 -0.868257 3.085777 15 1 0 1.338065 -0.485796 3.024547 16 1 0 2.808379 -1.547483 -0.801918 17 1 0 4.111159 -1.144235 0.404599 18 1 0 1.823484 2.255757 0.543451 19 1 0 1.368966 -1.980002 1.097823 20 1 0 -0.486729 -1.016731 1.599427 21 1 0 -0.109415 1.702251 1.393034 22 1 0 4.100181 0.835731 -0.462527 23 1 0 2.462568 0.739132 -1.237487 24 1 0 2.223560 1.701477 2.886667 25 1 0 3.832281 1.032545 2.353783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485534 0.000000 3 C 2.498884 2.508482 0.000000 4 C 1.444331 1.439421 2.682451 0.000000 5 C 3.142046 3.484513 3.338490 2.681204 0.000000 6 C 3.363585 3.755231 2.674143 3.234575 1.359541 7 C 2.994768 1.582532 1.442847 2.499453 3.641785 8 C 1.583476 2.854630 1.440733 2.509169 3.675521 9 C 4.151528 3.563952 4.010331 3.210029 1.492825 10 O 4.811313 3.892756 3.866511 3.951831 2.355499 11 C 4.431628 3.996266 3.065191 3.971358 2.305570 12 O 5.313390 4.730674 3.462357 4.940753 3.509724 13 O 4.853875 4.005636 5.009954 3.708960 2.504983 14 H 1.124248 2.976832 3.297710 2.134787 4.214362 15 H 1.120664 3.407393 3.141752 2.125523 2.858704 16 H 3.447020 1.118664 3.365692 2.137609 3.682838 17 H 2.807961 1.125145 3.054637 2.114893 4.528183 18 H 3.345019 3.452373 1.095145 3.561772 3.429618 19 H 2.215062 2.202447 3.570467 1.095178 2.364015 20 H 2.947707 3.832080 3.904880 2.680596 1.089706 21 H 3.395338 4.311880 2.665148 3.708499 2.218070 22 H 3.653584 2.148212 2.129822 3.290296 4.759843 23 H 3.864621 2.233889 2.125633 3.153488 3.602586 24 H 2.217335 3.921872 2.139772 3.376184 3.963719 25 H 2.154317 3.092455 2.114382 3.037406 4.708527 6 7 8 9 10 6 C 0.000000 7 C 3.320809 0.000000 8 C 3.273284 2.480783 0.000000 9 C 2.307085 3.804052 4.674425 0.000000 10 O 2.356199 3.600816 4.894635 1.410360 0.000000 11 C 1.492537 3.274797 4.143600 2.273598 1.410249 12 O 2.505770 3.672725 4.711850 3.404530 2.239867 13 O 3.510466 4.568187 5.602463 1.218360 2.241244 14 H 4.485364 3.664593 2.149568 5.160923 5.863769 15 H 3.183414 3.856109 2.232496 4.121255 4.928436 16 H 4.127470 2.211441 3.917851 3.299312 3.605446 17 H 4.761670 2.159221 3.111724 4.674011 4.997304 18 H 2.379118 2.207694 2.213213 4.108429 3.697708 19 H 3.338780 3.348367 3.463397 2.722614 3.785541 20 H 2.222640 4.287703 3.847444 2.266923 3.382391 21 H 1.089731 3.715651 3.010442 3.378363 3.386487 22 H 4.396328 1.124604 2.957529 4.880322 4.599276 23 H 3.216043 1.121654 3.409004 3.405115 2.855292 24 H 3.383152 3.444473 1.117710 5.172210 5.378243 25 H 4.359330 2.787133 1.125527 5.593017 5.784199 11 12 13 14 15 11 C 0.000000 12 O 1.218835 0.000000 13 O 3.404964 4.445527 0.000000 14 H 5.529114 6.371372 5.739225 0.000000 15 H 4.501273 5.469628 4.849632 1.811861 0.000000 16 H 4.084496 4.820510 3.458414 3.957943 4.234481 17 H 5.046111 5.688370 5.035805 2.875957 3.871398 18 H 2.582272 2.716800 5.231675 4.227644 3.729287 19 H 4.086875 5.193460 2.971938 2.865715 2.438416 20 H 3.378093 4.567062 2.929265 3.892769 2.375443 21 H 2.273444 2.940565 4.565576 4.452518 3.089431 22 H 4.270903 4.467233 5.561801 4.059357 4.640625 23 H 2.679156 2.926724 4.153491 4.657354 4.574919 24 H 4.428727 4.933574 6.190003 2.724974 2.363742 25 H 5.096915 5.563405 6.432149 2.161802 2.996063 16 17 18 19 20 16 H 0.000000 17 H 1.820859 0.000000 18 H 4.152670 4.100327 0.000000 19 H 2.422395 2.949355 4.295995 0.000000 20 H 4.111678 4.752310 4.142626 2.150140 0.000000 21 H 4.887955 5.185821 2.182718 3.978914 2.752786 22 H 2.731967 2.161549 2.865627 4.221680 5.359386 23 H 2.353277 2.993554 2.424938 3.747443 4.453031 24 H 4.950092 4.221584 2.440890 4.181338 4.048618 25 H 4.202780 2.935210 2.967964 4.089107 4.839672 21 22 23 24 25 21 H 0.000000 22 H 4.681310 0.000000 23 H 3.802938 1.814296 0.000000 24 H 2.770147 3.935520 4.241683 0.000000 25 H 4.111996 2.835861 3.854792 1.821927 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311864 -0.781496 0.897236 2 6 0 1.439128 -0.859094 -1.428746 3 6 0 1.443916 1.307489 -0.164476 4 6 0 1.433485 -1.373748 -0.084486 5 6 0 -0.812233 -0.721887 1.227262 6 6 0 -0.717944 0.634029 1.258145 7 6 0 1.199191 0.704963 -1.452452 8 6 0 2.497308 0.773161 0.660491 9 6 0 -1.756725 -1.090633 0.131595 10 8 0 -2.213884 0.094852 -0.480569 11 6 0 -1.598776 1.176902 0.182464 12 8 0 -1.874577 2.293568 -0.220709 13 8 0 -2.188312 -2.139927 -0.312384 14 1 0 3.356555 -1.190401 0.824084 15 1 0 1.945162 -0.971729 1.938980 16 1 0 0.675258 -1.348921 -2.082948 17 1 0 2.452081 -0.995944 -1.899010 18 1 0 0.804712 2.120946 0.194756 19 1 0 0.740052 -2.174562 0.193478 20 1 0 -0.377031 -1.469471 1.889966 21 1 0 -0.175154 1.275196 1.952262 22 1 0 1.926951 1.075232 -2.225756 23 1 0 0.164325 0.933123 -1.820015 24 1 0 2.578392 1.287165 1.649683 25 1 0 3.487602 0.853299 0.131620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1626737 0.7140223 0.5858542 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.3678758924 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.010193 0.005678 -0.015954 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.637984628207E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 -0.000564054 0.000674242 -0.000740831 2 6 0.000492756 0.000525779 -0.000285327 3 6 -0.000791832 0.000322008 0.000749557 4 6 -0.000171033 -0.001847431 0.001497471 5 6 0.001152142 0.000551864 -0.000525807 6 6 -0.000116121 -0.000690444 0.000132424 7 6 0.000034088 -0.000444785 -0.000088101 8 6 0.000680641 -0.000695723 -0.000602897 9 6 -0.000085424 0.000299900 0.000446102 10 8 -0.000099418 0.000022395 0.000430234 11 6 -0.000035260 0.000102969 0.000005976 12 8 -0.000098753 -0.000004907 -0.000032004 13 8 0.000162087 -0.000108717 -0.000258573 14 1 0.000420396 -0.000087687 -0.000489452 15 1 0.000285126 -0.000338973 0.000445345 16 1 0.000049124 -0.000236571 0.000069810 17 1 0.000108914 0.000014618 -0.000113563 18 1 0.000403137 0.000338830 -0.000663038 19 1 -0.000285265 0.000335627 -0.000471161 20 1 -0.000657820 0.000724607 0.000246933 21 1 -0.000683668 -0.000055197 -0.000180437 22 1 0.000080856 0.000014748 0.000224452 23 1 0.000032045 0.000208666 -0.000174270 24 1 -0.000257194 -0.000264154 -0.000003027 25 1 -0.000055470 0.000638337 0.000380185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847431 RMS 0.000487676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669660 RMS 0.000205137 Search for a saddle point. Step number 62 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02225 0.00058 0.00133 0.00240 0.00537 Eigenvalues --- 0.00760 0.01192 0.01251 0.01575 0.01799 Eigenvalues --- 0.02254 0.02664 0.02974 0.03119 0.03328 Eigenvalues --- 0.03613 0.03703 0.03767 0.03915 0.04049 Eigenvalues --- 0.04103 0.04196 0.04318 0.04582 0.04931 Eigenvalues --- 0.05350 0.05561 0.06151 0.06739 0.06864 Eigenvalues --- 0.07208 0.07680 0.07866 0.08443 0.09268 Eigenvalues --- 0.09504 0.11206 0.11758 0.13195 0.15403 Eigenvalues --- 0.15796 0.16457 0.20224 0.23189 0.27919 Eigenvalues --- 0.31471 0.35158 0.35603 0.36430 0.36858 Eigenvalues --- 0.37448 0.37655 0.37742 0.38039 0.38055 Eigenvalues --- 0.38359 0.39470 0.39809 0.40696 0.42678 Eigenvalues --- 0.43673 0.44715 0.45696 0.49987 0.51153 Eigenvalues --- 0.70859 0.95615 1.29159 1.32086 Eigenvectors required to have negative eigenvalues: R9 R13 D63 D62 D6 1 0.57871 0.52979 -0.17968 -0.15437 0.15246 D61 D52 D53 D9 D54 1 -0.15094 0.14764 0.14656 0.13946 0.13692 RFO step: Lambda0=6.822170871D-07 Lambda=-9.26300998D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06386617 RMS(Int)= 0.00237844 Iteration 2 RMS(Cart)= 0.00304175 RMS(Int)= 0.00053357 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00053355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72939 -0.00048 0.00000 -0.00098 -0.00099 2.72840 R2 2.99234 0.00000 0.00000 0.00778 0.00822 3.00056 R3 2.12452 0.00005 0.00000 0.00180 0.00180 2.12632 R4 2.11775 0.00000 0.00000 -0.00250 -0.00250 2.11525 R5 2.72011 0.00067 0.00000 0.00612 0.00602 2.72613 R6 2.99055 0.00020 0.00000 0.00552 0.00542 2.99597 R7 2.11397 0.00006 0.00000 -0.00070 -0.00070 2.11327 R8 2.12622 0.00007 0.00000 -0.00009 -0.00009 2.12612 R9 5.05340 0.00033 0.00000 -0.05799 -0.05824 4.99515 R10 2.72659 0.00037 0.00000 0.00516 0.00524 2.73182 R11 2.72259 -0.00007 0.00000 -0.00053 -0.00020 2.72240 R12 2.06952 0.00017 0.00000 0.00124 0.00124 2.07076 R13 5.06674 0.00030 0.00000 0.05498 0.05505 5.12180 R14 2.06959 0.00002 0.00000 -0.00127 -0.00127 2.06831 R15 2.56916 -0.00066 0.00000 -0.00063 -0.00145 2.56771 R16 2.82103 -0.00032 0.00000 -0.00575 -0.00596 2.81507 R17 2.05924 -0.00013 0.00000 0.00008 0.00008 2.05933 R18 2.82049 -0.00019 0.00000 -0.00064 -0.00070 2.81979 R19 2.05929 -0.00020 0.00000 -0.00103 -0.00103 2.05826 R20 2.12519 0.00004 0.00000 -0.00011 -0.00011 2.12508 R21 2.11962 0.00016 0.00000 0.00101 0.00101 2.12063 R22 2.11217 -0.00005 0.00000 0.00163 0.00163 2.11380 R23 2.12694 0.00002 0.00000 -0.00078 -0.00078 2.12615 R24 2.66519 -0.00022 0.00000 -0.00137 -0.00105 2.66414 R25 2.30237 0.00018 0.00000 0.00084 0.00084 2.30321 R26 2.66498 -0.00030 0.00000 -0.00034 0.00008 2.66506 R27 2.30326 0.00000 0.00000 -0.00007 -0.00007 2.30319 A1 1.95216 0.00035 0.00000 0.00817 0.00508 1.95725 A2 1.95169 -0.00037 0.00000 -0.01634 -0.01555 1.93614 A3 1.94253 0.00003 0.00000 0.00890 0.00974 1.95228 A4 1.81166 0.00006 0.00000 -0.00593 -0.00506 1.80660 A5 1.92193 -0.00014 0.00000 -0.00127 -0.00028 1.92165 A6 1.87843 0.00007 0.00000 0.00532 0.00490 1.88333 A7 1.94632 -0.00011 0.00000 -0.00550 -0.00646 1.93986 A8 1.96808 0.00001 0.00000 0.00568 0.00591 1.97399 A9 1.92876 0.00003 0.00000 -0.00349 -0.00323 1.92553 A10 1.89702 0.00010 0.00000 0.00561 0.00604 1.90306 A11 1.82394 0.00006 0.00000 -0.00108 -0.00092 1.82302 A12 1.89344 -0.00008 0.00000 -0.00158 -0.00171 1.89173 A13 1.80555 0.00003 0.00000 0.03680 0.03743 1.84297 A14 1.76508 0.00020 0.00000 -0.01137 -0.01229 1.75279 A15 1.09359 0.00007 0.00000 -0.00190 -0.00106 1.09253 A16 2.07177 -0.00039 0.00000 0.00634 0.00565 2.07742 A17 2.09902 -0.00012 0.00000 -0.01964 -0.01971 2.07931 A18 2.11111 0.00052 0.00000 0.01477 0.01510 2.12621 A19 2.07805 -0.00031 0.00000 -0.01371 -0.01458 2.06347 A20 1.64802 0.00005 0.00000 0.00423 0.00389 1.65191 A21 2.10876 0.00025 0.00000 0.01030 0.01080 2.11956 A22 1.95331 -0.00014 0.00000 0.00145 0.00185 1.95516 A23 2.09549 0.00006 0.00000 0.00246 0.00255 2.09804 A24 1.07387 0.00014 0.00000 -0.01965 -0.01947 1.05440 A25 1.76756 0.00044 0.00000 0.02991 0.02900 1.79656 A26 1.68182 -0.00030 0.00000 -0.06152 -0.06083 1.62099 A27 1.36559 0.00009 0.00000 0.03053 0.03154 1.39713 A28 1.88274 0.00003 0.00000 0.00058 0.00120 1.88393 A29 2.26881 -0.00028 0.00000 -0.01428 -0.01569 2.25312 A30 2.12889 0.00023 0.00000 0.01313 0.01391 2.14281 A31 1.87041 -0.00018 0.00000 -0.02355 -0.02466 1.84575 A32 1.57289 -0.00011 0.00000 0.00041 0.00096 1.57385 A33 1.35718 0.00037 0.00000 0.03375 0.03421 1.39139 A34 1.88121 0.00018 0.00000 -0.00010 -0.00007 1.88114 A35 2.25986 -0.00010 0.00000 0.00173 0.00150 2.26136 A36 2.14006 -0.00009 0.00000 -0.00272 -0.00263 2.13743 A37 1.95372 0.00019 0.00000 0.01351 0.01278 1.96649 A38 1.81068 -0.00007 0.00000 -0.00418 -0.00390 1.80678 A39 1.92392 0.00006 0.00000 -0.00072 -0.00049 1.92343 A40 1.94611 -0.00007 0.00000 -0.00077 -0.00065 1.94546 A41 1.94343 -0.00017 0.00000 -0.01211 -0.01183 1.93159 A42 1.88047 0.00006 0.00000 0.00470 0.00457 1.88504 A43 1.94347 0.00004 0.00000 0.01475 0.01215 1.95562 A44 1.90464 -0.00023 0.00000 -0.00717 -0.00617 1.89848 A45 1.81646 0.00026 0.00000 0.00149 0.00207 1.81852 A46 1.97061 0.00011 0.00000 -0.00563 -0.00480 1.96581 A47 1.92606 -0.00006 0.00000 0.00364 0.00411 1.93017 A48 1.89577 -0.00012 0.00000 -0.00703 -0.00742 1.88836 A49 1.89233 -0.00009 0.00000 0.00079 0.00027 1.89261 A50 2.35225 0.00028 0.00000 0.00546 0.00570 2.35796 A51 2.03859 -0.00019 0.00000 -0.00623 -0.00599 2.03261 A52 1.87495 0.00010 0.00000 0.00007 0.00019 1.87514 A53 1.89354 -0.00022 0.00000 -0.00135 -0.00162 1.89193 A54 2.35347 0.00015 0.00000 0.00413 0.00426 2.35773 A55 2.03615 0.00007 0.00000 -0.00276 -0.00263 2.03352 D1 0.59488 0.00012 0.00000 0.10892 0.10867 0.70355 D2 -1.46668 0.00038 0.00000 0.10961 0.10942 -1.35726 D3 -2.50156 0.00025 0.00000 0.13305 0.13320 -2.36836 D4 -1.42865 0.00006 0.00000 0.12159 0.12167 -1.30698 D5 2.79297 0.00031 0.00000 0.12228 0.12243 2.91540 D6 1.75809 0.00018 0.00000 0.14573 0.14621 1.90430 D7 2.75294 0.00021 0.00000 0.11986 0.11945 2.87239 D8 0.69138 0.00047 0.00000 0.12054 0.12020 0.81159 D9 -0.34350 0.00034 0.00000 0.14399 0.14398 -0.19951 D10 0.33181 0.00005 0.00000 -0.13024 -0.13039 0.20142 D11 2.51882 0.00005 0.00000 -0.13231 -0.13254 2.38628 D12 -1.74313 -0.00006 0.00000 -0.14283 -0.14274 -1.88586 D13 2.43887 -0.00018 0.00000 -0.14917 -0.14944 2.28943 D14 -1.65730 -0.00018 0.00000 -0.15124 -0.15159 -1.80889 D15 0.36394 -0.00029 0.00000 -0.16176 -0.16179 0.20215 D16 -1.83781 -0.00013 0.00000 -0.14668 -0.14654 -1.98436 D17 0.34920 -0.00013 0.00000 -0.14874 -0.14869 0.20051 D18 2.37044 -0.00024 0.00000 -0.15927 -0.15889 2.21155 D19 -0.93780 0.00003 0.00000 -0.01101 -0.01057 -0.94837 D20 0.95739 -0.00020 0.00000 -0.01286 -0.01309 0.94429 D21 2.15899 -0.00009 0.00000 -0.03474 -0.03457 2.12443 D22 -3.07783 -0.00003 0.00000 -0.01842 -0.01798 -3.09580 D23 -1.18264 -0.00026 0.00000 -0.02027 -0.02050 -1.20314 D24 0.01897 -0.00015 0.00000 -0.04215 -0.04198 -0.02301 D25 1.08292 0.00004 0.00000 -0.01783 -0.01755 1.06538 D26 2.97811 -0.00019 0.00000 -0.01968 -0.02007 2.95804 D27 -2.10347 -0.00008 0.00000 -0.04156 -0.04155 -2.14501 D28 0.31414 -0.00009 0.00000 -0.05036 -0.05030 0.26384 D29 2.41473 -0.00011 0.00000 -0.04681 -0.04681 2.36791 D30 -1.85924 -0.00006 0.00000 -0.04389 -0.04379 -1.90303 D31 2.49439 -0.00008 0.00000 -0.04287 -0.04288 2.45151 D32 -1.68820 -0.00011 0.00000 -0.03932 -0.03940 -1.72760 D33 0.32102 -0.00005 0.00000 -0.03640 -0.03638 0.28464 D34 -1.76989 -0.00010 0.00000 -0.04269 -0.04258 -1.81248 D35 0.33070 -0.00012 0.00000 -0.03914 -0.03910 0.29160 D36 2.33992 -0.00007 0.00000 -0.03622 -0.03608 2.30384 D37 0.98056 0.00000 0.00000 0.04542 0.04588 1.02644 D38 -0.91632 -0.00014 0.00000 0.04790 0.04818 -0.86815 D39 -3.07080 -0.00002 0.00000 0.05556 0.05547 -3.01533 D40 -1.17302 0.00033 0.00000 0.02869 0.02993 -1.14308 D41 -3.06990 0.00020 0.00000 0.03117 0.03223 -3.03767 D42 1.05881 0.00031 0.00000 0.03884 0.03953 1.09833 D43 3.02905 -0.00015 0.00000 0.00643 0.00681 3.03585 D44 1.13216 -0.00029 0.00000 0.00891 0.00910 1.14126 D45 -1.02231 -0.00017 0.00000 0.01657 0.01640 -1.00592 D46 -1.32307 0.00002 0.00000 0.00701 0.00720 -1.31587 D47 2.94039 0.00002 0.00000 0.00419 0.00439 2.94478 D48 0.83941 0.00011 0.00000 0.00703 0.00708 0.84650 D49 0.61308 0.00010 0.00000 0.02090 0.02062 0.63370 D50 -1.40665 0.00011 0.00000 0.01808 0.01781 -1.38883 D51 2.77556 0.00020 0.00000 0.02092 0.02051 2.79607 D52 -2.47446 -0.00008 0.00000 -0.01034 -0.00997 -2.48442 D53 1.78900 -0.00008 0.00000 -0.01316 -0.01278 1.77623 D54 -0.31198 0.00001 0.00000 -0.01032 -0.01008 -0.32206 D55 1.00257 -0.00009 0.00000 0.11679 0.11694 1.11951 D56 -1.14719 0.00010 0.00000 0.11919 0.11942 -1.02777 D57 3.01073 0.00023 0.00000 0.12955 0.12935 3.14008 D58 -0.95588 -0.00008 0.00000 0.07674 0.07694 -0.87893 D59 -3.10564 0.00011 0.00000 0.07914 0.07942 -3.02621 D60 1.05229 0.00023 0.00000 0.08950 0.08935 1.14164 D61 2.13127 0.00008 0.00000 0.10710 0.10726 2.23854 D62 -0.01849 0.00027 0.00000 0.10950 0.10975 0.09126 D63 -2.14375 0.00039 0.00000 0.11986 0.11967 -2.02408 D64 1.05572 -0.00024 0.00000 0.04819 0.04745 1.10316 D65 2.97035 -0.00021 0.00000 0.03899 0.03779 3.00814 D66 -1.19393 0.00008 0.00000 0.06332 0.06187 -1.13206 D67 -1.10502 0.00014 0.00000 0.06099 0.06127 -1.04375 D68 0.80961 0.00017 0.00000 0.05179 0.05161 0.86123 D69 2.92852 0.00046 0.00000 0.07612 0.07569 3.00421 D70 -3.08306 -0.00001 0.00000 0.06276 0.06301 -3.02006 D71 -1.16843 0.00002 0.00000 0.05356 0.05335 -1.11508 D72 0.95047 0.00031 0.00000 0.07790 0.07743 1.02791 D73 0.08195 -0.00005 0.00000 -0.04918 -0.04916 0.03279 D74 1.75432 -0.00017 0.00000 -0.05709 -0.05679 1.69753 D75 -1.45584 -0.00036 0.00000 -0.07524 -0.07474 -1.53059 D76 -1.67286 0.00011 0.00000 0.00638 0.00603 -1.66683 D77 -0.00050 -0.00002 0.00000 -0.00153 -0.00160 -0.00210 D78 3.07253 -0.00021 0.00000 -0.01968 -0.01955 3.05297 D79 1.54858 0.00040 0.00000 0.01381 0.01317 1.56175 D80 -3.06224 0.00027 0.00000 0.00590 0.00554 -3.05669 D81 0.01079 0.00008 0.00000 -0.01225 -0.01241 -0.00163 D82 -1.81555 -0.00033 0.00000 -0.01306 -0.01272 -1.82827 D83 1.32891 -0.00027 0.00000 -0.02275 -0.02245 1.30645 D84 0.00032 0.00004 0.00000 -0.00315 -0.00320 -0.00288 D85 -3.13841 0.00010 0.00000 -0.01284 -0.01293 3.13185 D86 3.06981 -0.00025 0.00000 -0.01132 -0.01138 3.05843 D87 -0.06892 -0.00019 0.00000 -0.02100 -0.02111 -0.09003 D88 1.88718 -0.00022 0.00000 -0.01900 -0.01981 1.86736 D89 -1.24751 -0.00024 0.00000 -0.02318 -0.02384 -1.27136 D90 0.00052 -0.00001 0.00000 0.00573 0.00589 0.00641 D91 -3.13417 -0.00003 0.00000 0.00155 0.00186 -3.13231 D92 -3.07825 0.00017 0.00000 0.02216 0.02211 -3.05614 D93 0.07025 0.00015 0.00000 0.01798 0.01808 0.08832 D94 0.00001 -0.00004 0.00000 0.00668 0.00684 0.00685 D95 3.13932 -0.00009 0.00000 0.01441 0.01453 -3.12933 D96 -0.00031 0.00003 0.00000 -0.00761 -0.00779 -0.00810 D97 3.13581 0.00005 0.00000 -0.00426 -0.00458 3.13122 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.307560 0.001800 NO RMS Displacement 0.063767 0.001200 NO Predicted change in Energy=-7.140490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336210 -0.520217 2.416484 2 6 0 3.039896 -0.959307 0.082387 3 6 0 2.439355 1.388964 0.786023 4 6 0 2.157174 -1.252475 1.185096 5 6 0 -0.355306 -0.335014 0.747329 6 6 0 -0.168422 1.002061 0.593788 7 6 0 3.029427 0.588014 -0.262836 8 6 0 2.658142 1.013244 2.159479 9 6 0 -0.423310 -0.947574 -0.608864 10 8 0 -0.273903 0.074864 -1.567949 11 6 0 -0.107703 1.288636 -0.869343 12 8 0 0.048384 2.289505 -1.547106 13 8 0 -0.566068 -2.078991 -1.038985 14 1 0 3.240633 -0.888609 2.975400 15 1 0 1.449788 -0.619133 3.092799 16 1 0 2.796252 -1.540772 -0.841258 17 1 0 4.106492 -1.176210 0.367287 18 1 0 1.820213 2.251350 0.514493 19 1 0 1.336027 -1.965008 1.058788 20 1 0 -0.519699 -0.905446 1.661187 21 1 0 -0.143719 1.789963 1.345402 22 1 0 4.117713 0.833061 -0.404923 23 1 0 2.504006 0.763839 -1.238708 24 1 0 2.060806 1.631383 2.875233 25 1 0 3.745575 1.115842 2.429364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.477092 0.000000 3 C 2.512770 2.523911 0.000000 4 C 1.443805 1.442606 2.686277 0.000000 5 C 3.172481 3.515577 3.283858 2.710337 0.000000 6 C 3.451483 3.794970 2.643322 3.292564 1.358775 7 C 2.981189 1.585400 1.445618 2.498947 3.650867 8 C 1.587827 2.889810 1.440629 2.516718 3.590659 9 C 4.117076 3.531537 3.949679 3.157555 1.489669 10 O 4.800262 3.843745 3.824893 3.905281 2.352687 11 C 4.476753 3.983267 3.039376 3.975881 2.304598 12 O 5.370170 4.707352 3.459943 4.945456 3.509344 13 O 4.774229 3.938800 4.938616 3.611885 2.505354 14 H 1.125203 2.900830 3.259257 2.124022 4.266327 15 H 1.119344 3.421512 3.214485 2.130926 2.973267 16 H 3.444715 1.118295 3.370278 2.144213 3.729582 17 H 2.786294 1.125097 3.087848 2.115294 4.556279 18 H 3.400795 3.461598 1.095799 3.583300 3.387680 19 H 2.220614 2.206346 3.541307 1.094504 2.369492 20 H 2.979109 3.894384 3.845286 2.740938 1.089750 21 H 3.554461 4.391935 2.673196 3.817883 2.217653 22 H 3.600757 2.147497 2.131728 3.274345 4.764449 23 H 3.877806 2.236448 2.120023 3.171851 3.650682 24 H 2.217133 3.933227 2.137022 3.344022 3.772570 25 H 2.159436 3.211313 2.116926 3.111293 4.663845 6 7 8 9 10 6 C 0.000000 7 C 3.336387 0.000000 8 C 3.231250 2.487224 0.000000 9 C 2.304868 3.794622 4.582998 0.000000 10 O 2.354554 3.588681 4.834372 1.409803 0.000000 11 C 1.492167 3.271132 4.110900 2.273343 1.410289 12 O 2.507577 3.664837 4.709399 3.403156 2.238066 13 O 3.509552 4.543447 5.494326 1.218807 2.237019 14 H 4.568191 3.565277 2.149899 5.125905 5.824282 15 H 3.389976 3.900353 2.235143 4.161571 5.017501 16 H 4.161088 2.218259 3.942904 3.281992 3.544603 17 H 4.803234 2.160929 3.178581 4.639423 4.949564 18 H 2.349826 2.198437 2.222838 4.065519 3.668649 19 H 3.359031 3.336498 3.439403 2.628973 3.694955 20 H 2.213893 4.304485 3.745442 2.272487 3.383599 21 H 1.089185 3.754992 3.019344 3.375120 3.383212 22 H 4.404195 1.124545 2.956174 4.881920 4.605842 23 H 3.249102 1.122188 3.410811 3.448886 2.880948 24 H 3.251230 3.445914 1.118575 4.996076 5.255043 25 H 4.324542 2.835386 1.125112 5.555908 5.763536 11 12 13 14 15 11 C 0.000000 12 O 1.218797 0.000000 13 O 3.402909 4.440664 0.000000 14 H 5.543807 6.383096 5.658911 0.000000 15 H 4.665183 5.652683 4.823536 1.814808 0.000000 16 H 4.054540 4.766552 3.410861 3.897393 4.259013 17 H 5.036284 5.669596 4.962402 2.763092 3.846664 18 H 2.560993 2.718644 5.182614 4.234737 3.876152 19 H 4.048239 5.152629 2.834009 2.908533 2.441623 20 H 3.374510 4.563285 2.944535 3.983408 2.451605 21 H 2.271061 2.941606 4.564262 4.613619 3.375856 22 H 4.275205 4.470486 5.551566 3.893584 4.632575 23 H 2.689399 2.907378 4.188905 4.586056 4.667541 24 H 4.340709 4.903065 5.999037 2.784310 2.342114 25 H 5.075340 5.555089 6.389575 2.137976 2.953121 16 17 18 19 20 16 H 0.000000 17 H 1.819400 0.000000 18 H 4.143779 4.122731 0.000000 19 H 2.433600 2.962406 4.278828 0.000000 20 H 4.202548 4.811355 4.093343 2.220197 0.000000 21 H 4.951637 5.274389 2.181815 4.046183 2.739764 22 H 2.751678 2.152581 2.852258 4.208256 5.366266 23 H 2.356821 2.985125 2.398745 3.753567 4.509844 24 H 4.941230 4.284530 2.452618 4.093752 3.816859 25 H 4.319234 3.104179 2.943319 4.144398 4.782078 21 22 23 24 25 21 H 0.000000 22 H 4.705220 0.000000 23 H 3.839401 1.817702 0.000000 24 H 2.688021 3.953176 4.227714 0.000000 25 H 4.093412 2.872565 3.888464 1.817424 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352910 -0.772626 0.844468 2 6 0 1.436789 -0.809952 -1.456687 3 6 0 1.384433 1.333520 -0.125179 4 6 0 1.447915 -1.352001 -0.119836 5 6 0 -0.791322 -0.698732 1.260376 6 6 0 -0.758733 0.659633 1.267611 7 6 0 1.192877 0.756445 -1.436705 8 6 0 2.423017 0.809099 0.724374 9 6 0 -1.689969 -1.130295 0.153443 10 8 0 -2.189478 0.020493 -0.489771 11 6 0 -1.635412 1.142382 0.160837 12 8 0 -1.952494 2.235578 -0.274878 13 8 0 -2.057907 -2.203805 -0.291176 14 1 0 3.411902 -1.098352 0.648205 15 1 0 2.090587 -1.067678 1.891875 16 1 0 0.673361 -1.289581 -2.118290 17 1 0 2.447630 -0.930618 -1.935730 18 1 0 0.722026 2.142040 0.203889 19 1 0 0.738789 -2.136552 0.162229 20 1 0 -0.337348 -1.400753 1.959395 21 1 0 -0.276178 1.338309 1.969653 22 1 0 1.946413 1.149282 -2.173227 23 1 0 0.168479 0.994196 -1.828355 24 1 0 2.401576 1.249502 1.752380 25 1 0 3.436767 1.007246 0.278365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1542591 0.7228562 0.5928494 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.8422609092 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.001073 0.001367 -0.014197 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.671419448327E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 0.000250151 -0.001190156 -0.001603526 2 6 -0.000995768 0.002098723 0.001826975 3 6 0.001856729 -0.002043267 -0.000638041 4 6 0.001206817 0.001778907 -0.000004279 5 6 -0.000112928 -0.000047730 0.001924967 6 6 0.000328241 0.000822635 -0.000221003 7 6 -0.000750415 -0.000488437 0.000841025 8 6 -0.001172910 0.000245553 -0.001068386 9 6 0.000344974 -0.001579505 -0.001099023 10 8 0.000167696 0.000914886 -0.000145447 11 6 -0.000683794 -0.000109195 -0.001234613 12 8 0.000096738 0.000423149 0.000282332 13 8 -0.000306569 -0.000356439 0.000515956 14 1 -0.000277536 -0.000190617 0.000055792 15 1 0.000150304 0.000391618 -0.000059169 16 1 -0.000519451 0.000335896 0.000211963 17 1 0.000007904 -0.000186748 -0.000286299 18 1 0.000142344 0.000023764 0.001155622 19 1 -0.000187835 -0.000186210 0.000102463 20 1 0.000200137 -0.000577971 -0.000384915 21 1 -0.000189869 0.000139573 0.000349668 22 1 -0.000189247 0.000182139 0.000182590 23 1 0.000694962 -0.000482247 -0.000291181 24 1 -0.000032495 0.000300865 -0.000310116 25 1 -0.000028180 -0.000219186 -0.000103355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098723 RMS 0.000780336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002089380 RMS 0.000419275 Search for a saddle point. Step number 63 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 39 40 59 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02112 0.00019 0.00132 0.00238 0.00630 Eigenvalues --- 0.00756 0.01178 0.01246 0.01513 0.01800 Eigenvalues --- 0.02222 0.02660 0.02878 0.03121 0.03320 Eigenvalues --- 0.03597 0.03722 0.03765 0.03943 0.04046 Eigenvalues --- 0.04105 0.04189 0.04290 0.04606 0.04973 Eigenvalues --- 0.05339 0.05545 0.06163 0.06727 0.06785 Eigenvalues --- 0.07216 0.07681 0.07869 0.08441 0.09275 Eigenvalues --- 0.09512 0.11206 0.11772 0.13224 0.15427 Eigenvalues --- 0.15786 0.16483 0.20140 0.23132 0.27959 Eigenvalues --- 0.31472 0.35202 0.35631 0.36436 0.36888 Eigenvalues --- 0.37458 0.37660 0.37740 0.38037 0.38055 Eigenvalues --- 0.38360 0.39484 0.39800 0.40699 0.42697 Eigenvalues --- 0.43689 0.44825 0.45767 0.50001 0.51239 Eigenvalues --- 0.70869 0.95752 1.29160 1.32082 Eigenvectors required to have negative eigenvalues: R9 R13 D63 D6 D62 1 0.56736 0.53242 -0.17069 0.15699 -0.14572 D9 D61 D27 A24 D52 1 0.14425 -0.14221 -0.13973 -0.12613 0.12524 RFO step: Lambda0=2.197690021D-09 Lambda=-4.65665308D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05956254 RMS(Int)= 0.00156891 Iteration 2 RMS(Cart)= 0.00200171 RMS(Int)= 0.00035586 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00035586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72840 -0.00209 0.00000 -0.00711 -0.00717 2.72123 R2 3.00056 -0.00041 0.00000 0.00090 0.00072 3.00128 R3 2.12632 -0.00013 0.00000 -0.00033 -0.00033 2.12600 R4 2.11525 -0.00019 0.00000 -0.00002 -0.00002 2.11524 R5 2.72613 -0.00191 0.00000 -0.00853 -0.00835 2.71778 R6 2.99597 -0.00175 0.00000 -0.00316 -0.00271 2.99326 R7 2.11327 -0.00024 0.00000 0.00141 0.00141 2.11468 R8 2.12612 -0.00003 0.00000 0.00050 0.00050 2.12662 R9 4.99515 0.00056 0.00000 0.06736 0.06726 5.06241 R10 2.73182 -0.00145 0.00000 -0.00920 -0.00902 2.72280 R11 2.72240 -0.00173 0.00000 -0.00344 -0.00350 2.71889 R12 2.07076 -0.00035 0.00000 -0.00006 -0.00006 2.07070 R13 5.12180 -0.00063 0.00000 -0.03276 -0.03280 5.08899 R14 2.06831 0.00025 0.00000 0.00234 0.00234 2.07065 R15 2.56771 0.00081 0.00000 -0.00130 -0.00140 2.56632 R16 2.81507 0.00113 0.00000 0.00823 0.00831 2.82337 R17 2.05933 -0.00005 0.00000 -0.00070 -0.00070 2.05863 R18 2.81979 0.00073 0.00000 0.00219 0.00223 2.82202 R19 2.05826 0.00034 0.00000 0.00082 0.00082 2.05908 R20 2.12508 -0.00017 0.00000 0.00056 0.00056 2.12564 R21 2.12063 -0.00015 0.00000 -0.00126 -0.00126 2.11937 R22 2.11380 -0.00001 0.00000 0.00036 0.00036 2.11416 R23 2.12615 -0.00007 0.00000 0.00010 0.00010 2.12625 R24 2.66414 0.00112 0.00000 0.00073 0.00059 2.66473 R25 2.30321 0.00018 0.00000 -0.00031 -0.00031 2.30290 R26 2.66506 0.00016 0.00000 -0.00101 -0.00117 2.66389 R27 2.30319 0.00020 0.00000 -0.00046 -0.00046 2.30273 A1 1.95725 -0.00036 0.00000 -0.00131 -0.00190 1.95535 A2 1.93614 0.00014 0.00000 0.00139 0.00152 1.93765 A3 1.95228 0.00018 0.00000 0.00637 0.00654 1.95882 A4 1.80660 0.00008 0.00000 0.00657 0.00690 1.81350 A5 1.92165 0.00006 0.00000 -0.00900 -0.00894 1.91271 A6 1.88333 -0.00010 0.00000 -0.00432 -0.00441 1.87892 A7 1.93986 0.00095 0.00000 0.01825 0.01689 1.95675 A8 1.97399 -0.00034 0.00000 -0.01298 -0.01258 1.96141 A9 1.92553 -0.00020 0.00000 0.00366 0.00390 1.92943 A10 1.90306 -0.00046 0.00000 -0.00318 -0.00251 1.90054 A11 1.82302 -0.00016 0.00000 -0.00134 -0.00119 1.82183 A12 1.89173 0.00021 0.00000 -0.00397 -0.00418 1.88754 A13 1.84297 0.00034 0.00000 0.01453 0.01401 1.85698 A14 1.75279 -0.00031 0.00000 -0.01349 -0.01322 1.73957 A15 1.09253 -0.00005 0.00000 -0.02093 -0.02084 1.07168 A16 2.07742 0.00009 0.00000 0.00244 0.00211 2.07953 A17 2.07931 0.00053 0.00000 0.01069 0.01101 2.09032 A18 2.12621 -0.00062 0.00000 -0.01358 -0.01378 2.11243 A19 2.06347 -0.00016 0.00000 0.00835 0.00797 2.07144 A20 1.65191 0.00015 0.00000 -0.00195 -0.00176 1.65015 A21 2.11956 -0.00003 0.00000 0.00073 0.00072 2.12028 A22 1.95516 0.00013 0.00000 0.00736 0.00690 1.96207 A23 2.09804 0.00019 0.00000 -0.00813 -0.00786 2.09018 A24 1.05440 -0.00028 0.00000 0.00504 0.00522 1.05962 A25 1.79656 -0.00022 0.00000 0.00947 0.00811 1.80467 A26 1.62099 0.00026 0.00000 -0.03077 -0.03020 1.59079 A27 1.39713 -0.00017 0.00000 0.01086 0.01114 1.40827 A28 1.88393 -0.00003 0.00000 -0.00027 -0.00041 1.88352 A29 2.25312 0.00041 0.00000 0.01199 0.01220 2.26532 A30 2.14281 -0.00037 0.00000 -0.01121 -0.01128 2.13153 A31 1.84575 -0.00039 0.00000 -0.01073 -0.01199 1.83376 A32 1.57385 0.00029 0.00000 0.02522 0.02558 1.59943 A33 1.39139 0.00024 0.00000 -0.00579 -0.00522 1.38617 A34 1.88114 0.00007 0.00000 0.00108 0.00102 1.88216 A35 2.26136 -0.00016 0.00000 -0.00331 -0.00313 2.25823 A36 2.13743 0.00007 0.00000 0.00171 0.00159 2.13901 A37 1.96649 -0.00062 0.00000 -0.00648 -0.00792 1.95858 A38 1.80678 0.00028 0.00000 0.00553 0.00588 1.81266 A39 1.92343 -0.00012 0.00000 -0.00616 -0.00561 1.91782 A40 1.94546 -0.00004 0.00000 -0.00783 -0.00748 1.93797 A41 1.93159 0.00069 0.00000 0.01704 0.01748 1.94908 A42 1.88504 -0.00023 0.00000 -0.00320 -0.00339 1.88165 A43 1.95562 0.00026 0.00000 0.00423 0.00355 1.95917 A44 1.89848 0.00026 0.00000 0.00375 0.00388 1.90236 A45 1.81852 -0.00027 0.00000 -0.00078 -0.00046 1.81807 A46 1.96581 -0.00026 0.00000 -0.00500 -0.00480 1.96101 A47 1.93017 -0.00013 0.00000 -0.00138 -0.00122 1.92895 A48 1.88836 0.00013 0.00000 -0.00056 -0.00067 1.88768 A49 1.89261 -0.00036 0.00000 -0.00296 -0.00284 1.88977 A50 2.35796 -0.00054 0.00000 -0.00437 -0.00446 2.35349 A51 2.03261 0.00090 0.00000 0.00740 0.00731 2.03991 A52 1.87514 0.00029 0.00000 0.00277 0.00265 1.87779 A53 1.89193 0.00002 0.00000 -0.00064 -0.00055 1.89138 A54 2.35773 -0.00056 0.00000 -0.00424 -0.00430 2.35344 A55 2.03352 0.00054 0.00000 0.00487 0.00481 2.03834 D1 0.70355 -0.00019 0.00000 0.02040 0.02043 0.72397 D2 -1.35726 -0.00038 0.00000 0.00971 0.01024 -1.34702 D3 -2.36836 -0.00016 0.00000 0.00514 0.00533 -2.36303 D4 -1.30698 -0.00015 0.00000 0.01217 0.01205 -1.29493 D5 2.91540 -0.00034 0.00000 0.00147 0.00187 2.91727 D6 1.90430 -0.00012 0.00000 -0.00309 -0.00304 1.90126 D7 2.87239 -0.00025 0.00000 0.01238 0.01216 2.88455 D8 0.81159 -0.00044 0.00000 0.00169 0.00197 0.81356 D9 -0.19951 -0.00021 0.00000 -0.00288 -0.00294 -0.20246 D10 0.20142 -0.00019 0.00000 -0.05536 -0.05538 0.14604 D11 2.38628 -0.00015 0.00000 -0.05607 -0.05620 2.33008 D12 -1.88586 -0.00001 0.00000 -0.05544 -0.05549 -1.94135 D13 2.28943 -0.00016 0.00000 -0.05039 -0.05035 2.23908 D14 -1.80889 -0.00012 0.00000 -0.05110 -0.05117 -1.86007 D15 0.20215 0.00002 0.00000 -0.05048 -0.05046 0.15169 D16 -1.98436 -0.00020 0.00000 -0.05591 -0.05579 -2.04015 D17 0.20051 -0.00016 0.00000 -0.05661 -0.05662 0.14389 D18 2.21155 -0.00003 0.00000 -0.05599 -0.05590 2.15565 D19 -0.94837 -0.00013 0.00000 0.05140 0.05175 -0.89662 D20 0.94429 0.00005 0.00000 0.05910 0.05926 1.00356 D21 2.12443 -0.00017 0.00000 0.06682 0.06692 2.19135 D22 -3.09580 -0.00001 0.00000 0.05129 0.05163 -3.04417 D23 -1.20314 0.00018 0.00000 0.05900 0.05915 -1.14399 D24 -0.02301 -0.00005 0.00000 0.06671 0.06681 0.04380 D25 1.06538 0.00011 0.00000 0.06280 0.06290 1.12828 D26 2.95804 0.00029 0.00000 0.07051 0.07042 3.02846 D27 -2.14501 0.00007 0.00000 0.07822 0.07808 -2.06694 D28 0.26384 0.00008 0.00000 -0.08899 -0.08903 0.17481 D29 2.36791 -0.00011 0.00000 -0.09836 -0.09851 2.26940 D30 -1.90303 -0.00029 0.00000 -0.10188 -0.10184 -2.00488 D31 2.45151 -0.00002 0.00000 -0.09515 -0.09518 2.35633 D32 -1.72760 -0.00021 0.00000 -0.10452 -0.10467 -1.83227 D33 0.28464 -0.00039 0.00000 -0.10804 -0.10800 0.17664 D34 -1.81248 -0.00007 0.00000 -0.10184 -0.10171 -1.91419 D35 0.29160 -0.00026 0.00000 -0.11121 -0.11120 0.18039 D36 2.30384 -0.00043 0.00000 -0.11472 -0.11453 2.18930 D37 1.02644 -0.00003 0.00000 0.07056 0.06966 1.09610 D38 -0.86815 -0.00015 0.00000 0.06295 0.06234 -0.80581 D39 -3.01533 -0.00014 0.00000 0.06594 0.06554 -2.94979 D40 -1.14308 -0.00013 0.00000 0.06808 0.06774 -1.07534 D41 -3.03767 -0.00025 0.00000 0.06047 0.06041 -2.97726 D42 1.09833 -0.00024 0.00000 0.06347 0.06361 1.16195 D43 3.03585 0.00041 0.00000 0.07484 0.07443 3.11028 D44 1.14126 0.00029 0.00000 0.06723 0.06711 1.20837 D45 -1.00592 0.00030 0.00000 0.07023 0.07031 -0.93561 D46 -1.31587 0.00002 0.00000 0.06622 0.06617 -1.24969 D47 2.94478 0.00008 0.00000 0.06854 0.06865 3.01343 D48 0.84650 -0.00007 0.00000 0.06630 0.06617 0.91267 D49 0.63370 -0.00009 0.00000 0.06084 0.06059 0.69430 D50 -1.38883 -0.00002 0.00000 0.06315 0.06307 -1.32576 D51 2.79607 -0.00017 0.00000 0.06091 0.06059 2.85666 D52 -2.48442 -0.00013 0.00000 0.08244 0.08253 -2.40189 D53 1.77623 -0.00006 0.00000 0.08475 0.08501 1.86124 D54 -0.32206 -0.00021 0.00000 0.08251 0.08253 -0.23953 D55 1.11951 0.00034 0.00000 0.02322 0.02263 1.14214 D56 -1.02777 -0.00001 0.00000 0.01883 0.01844 -1.00933 D57 3.14008 0.00009 0.00000 0.02398 0.02346 -3.11964 D58 -0.87893 0.00010 0.00000 0.01358 0.01361 -0.86532 D59 -3.02621 -0.00025 0.00000 0.00918 0.00943 -3.01679 D60 1.14164 -0.00015 0.00000 0.01434 0.01445 1.15609 D61 2.23854 0.00015 0.00000 -0.00828 -0.00826 2.23027 D62 0.09126 -0.00019 0.00000 -0.01268 -0.01245 0.07880 D63 -2.02408 -0.00009 0.00000 -0.00752 -0.00743 -2.03151 D64 1.10316 0.00020 0.00000 0.07682 0.07733 1.18049 D65 3.00814 0.00021 0.00000 0.06978 0.07002 3.07816 D66 -1.13206 -0.00020 0.00000 0.06324 0.06321 -1.06885 D67 -1.04375 0.00026 0.00000 0.06572 0.06668 -0.97707 D68 0.86123 0.00027 0.00000 0.05869 0.05937 0.92060 D69 3.00421 -0.00014 0.00000 0.05214 0.05257 3.05678 D70 -3.02006 0.00015 0.00000 0.07748 0.07782 -2.94224 D71 -1.11508 0.00016 0.00000 0.07045 0.07051 -1.04457 D72 1.02791 -0.00025 0.00000 0.06390 0.06370 1.09161 D73 0.03279 0.00016 0.00000 -0.06891 -0.06872 -0.03593 D74 1.69753 0.00037 0.00000 -0.04467 -0.04460 1.65293 D75 -1.53059 0.00021 0.00000 -0.05147 -0.05117 -1.58175 D76 -1.66683 -0.00003 0.00000 -0.03880 -0.03868 -1.70551 D77 -0.00210 0.00017 0.00000 -0.01456 -0.01456 -0.01666 D78 3.05297 0.00001 0.00000 -0.02135 -0.02112 3.03185 D79 1.56175 -0.00015 0.00000 -0.04480 -0.04493 1.51683 D80 -3.05669 0.00006 0.00000 -0.02056 -0.02081 -3.07750 D81 -0.00163 -0.00010 0.00000 -0.02735 -0.02737 -0.02900 D82 -1.82827 -0.00002 0.00000 0.01456 0.01552 -1.81275 D83 1.30645 0.00017 0.00000 0.02714 0.02794 1.33440 D84 -0.00288 -0.00017 0.00000 0.01387 0.01368 0.01080 D85 3.13185 0.00002 0.00000 0.02645 0.02611 -3.12523 D86 3.05843 -0.00002 0.00000 0.02077 0.02072 3.07915 D87 -0.09003 0.00018 0.00000 0.03335 0.03315 -0.05688 D88 1.86736 -0.00042 0.00000 0.00791 0.00698 1.87435 D89 -1.27136 -0.00027 0.00000 0.01428 0.01350 -1.25786 D90 0.00641 -0.00012 0.00000 0.01066 0.01085 0.01725 D91 -3.13231 0.00004 0.00000 0.01703 0.01736 -3.11495 D92 -3.05614 0.00004 0.00000 0.01717 0.01715 -3.03900 D93 0.08832 0.00020 0.00000 0.02353 0.02366 0.11198 D94 0.00685 0.00009 0.00000 -0.00692 -0.00663 0.00022 D95 -3.12933 -0.00005 0.00000 -0.01679 -0.01646 3.13739 D96 -0.00810 0.00001 0.00000 -0.00182 -0.00209 -0.01019 D97 3.13122 -0.00012 0.00000 -0.00686 -0.00727 3.12395 Item Value Threshold Converged? Maximum Force 0.002089 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.266811 0.001800 NO RMS Displacement 0.059512 0.001200 NO Predicted change in Energy=-3.063241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341603 -0.542039 2.394960 2 6 0 3.011878 -0.924280 0.042354 3 6 0 2.465844 1.405035 0.808589 4 6 0 2.145525 -1.234398 1.147633 5 6 0 -0.357235 -0.310102 0.781564 6 6 0 -0.173760 1.017971 0.565184 7 6 0 3.088239 0.633037 -0.236719 8 6 0 2.643919 1.001996 2.178232 9 6 0 -0.444003 -0.984858 -0.548626 10 8 0 -0.290384 -0.005936 -1.551890 11 6 0 -0.113159 1.236939 -0.910780 12 8 0 0.055818 2.206422 -1.629403 13 8 0 -0.614361 -2.132819 -0.920448 14 1 0 3.255017 -0.923998 2.929255 15 1 0 1.469492 -0.660246 3.086598 16 1 0 2.705453 -1.446450 -0.898757 17 1 0 4.072414 -1.218542 0.277106 18 1 0 1.832019 2.260455 0.549296 19 1 0 1.325070 -1.947921 1.012017 20 1 0 -0.503839 -0.850563 1.715991 21 1 0 -0.157197 1.839328 1.280980 22 1 0 4.191931 0.843153 -0.291331 23 1 0 2.645196 0.862736 -1.241090 24 1 0 2.012772 1.599104 2.883040 25 1 0 3.719710 1.117947 2.486817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.475910 0.000000 3 C 2.514579 2.512166 0.000000 4 C 1.440011 1.438188 2.680329 0.000000 5 C 3.152867 3.503509 3.303362 2.692979 0.000000 6 C 3.479765 3.767490 2.678913 3.285041 1.358036 7 C 2.977248 1.583966 1.440842 2.508477 3.714527 8 C 1.588209 2.899639 1.438776 2.512367 3.560788 9 C 4.076812 3.506572 4.002603 3.105676 1.494065 10 O 4.774138 3.780200 3.893519 3.837994 2.354144 11 C 4.485370 3.917294 3.104149 3.930169 2.305848 12 O 5.382782 4.618913 3.520546 4.890608 3.509454 13 O 4.718075 3.941721 4.999364 3.563859 2.507040 14 H 1.125029 2.897121 3.247217 2.121673 4.247095 15 H 1.119336 3.422877 3.232248 2.132195 2.961877 16 H 3.434956 1.119039 3.332178 2.132182 3.673530 17 H 2.817564 1.125360 3.121971 2.114468 4.549894 18 H 3.394131 3.433889 1.095769 3.559535 3.384457 19 H 2.218642 2.198502 3.547543 1.095743 2.359176 20 H 2.941551 3.894453 3.837983 2.736693 1.089378 21 H 3.627101 4.383464 2.700390 3.842928 2.215735 22 H 3.543816 2.151206 2.122478 3.251864 4.814148 23 H 3.909785 2.230495 2.127777 3.217707 3.805427 24 H 2.220551 3.928763 2.132202 3.325356 3.698406 25 H 2.159437 3.262991 2.114486 3.131293 4.644211 6 7 8 9 10 6 C 0.000000 7 C 3.381104 0.000000 8 C 3.246767 2.483051 0.000000 9 C 2.307580 3.897641 4.573686 0.000000 10 O 2.354568 3.681448 4.851791 1.410115 0.000000 11 C 1.493349 3.326862 4.147129 2.275301 1.409669 12 O 2.506259 3.689266 4.758886 3.406195 2.240623 13 O 3.511226 4.671904 5.481356 1.218641 2.242166 14 H 4.595279 3.532077 2.155674 5.077609 5.787346 15 H 3.445898 3.916294 2.228778 4.120885 5.004084 16 H 4.062802 2.215646 3.932752 3.202301 3.387729 17 H 4.807804 2.158926 3.253562 4.597224 4.883611 18 H 2.359485 2.201000 2.212766 4.113121 3.749147 19 H 3.353009 3.365925 3.435321 2.548082 3.599253 20 H 2.219172 4.349387 3.681578 2.269385 3.382012 21 H 1.089617 3.780397 3.058175 3.377239 3.383473 22 H 4.452353 1.124841 2.918959 4.989961 4.732981 23 H 3.351602 1.121520 3.422157 3.665551 3.077145 24 H 3.238996 3.438432 1.118767 4.948630 5.248741 25 H 4.343015 2.837524 1.125165 5.565268 5.801303 11 12 13 14 15 11 C 0.000000 12 O 1.218552 0.000000 13 O 3.406840 4.447557 0.000000 14 H 5.546182 6.388722 5.590487 0.000000 15 H 4.699269 5.697097 4.750508 1.811746 0.000000 16 H 3.891696 4.571420 3.390094 3.902391 4.246030 17 H 4.995947 5.612326 4.922997 2.790839 3.870419 18 H 2.638774 2.811501 5.238871 4.222543 3.885848 19 H 3.988607 5.083962 2.744085 2.906701 2.445986 20 H 3.377902 4.566183 2.933804 3.950494 2.410149 21 H 2.273461 2.941166 4.564344 4.689988 3.486293 22 H 4.367218 4.555916 5.687938 3.791148 4.591545 23 H 2.803152 2.942985 4.438566 4.577780 4.736099 24 H 4.363923 4.955870 5.941010 2.812713 2.332649 25 H 5.123350 5.617130 6.400086 2.140381 2.930049 16 17 18 19 20 16 H 0.000000 17 H 1.817466 0.000000 18 H 4.074419 4.146912 0.000000 19 H 2.409977 2.935982 4.263981 0.000000 20 H 4.182289 4.811226 4.061507 2.246037 0.000000 21 H 4.872613 5.314879 2.160946 4.075869 2.746799 22 H 2.796581 2.141960 2.878296 4.208052 5.380360 23 H 2.335201 2.945096 2.412542 3.836537 4.647165 24 H 4.904814 4.355703 2.432369 4.068789 3.700837 25 H 4.366573 3.235181 2.936442 4.160394 4.723089 21 22 23 24 25 21 H 0.000000 22 H 4.730691 0.000000 23 H 3.894608 1.815162 0.000000 24 H 2.707964 3.923880 4.236820 0.000000 25 H 4.123692 2.831362 3.888058 1.817180 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313952 -0.891923 0.786376 2 6 0 1.376809 -0.718710 -1.498770 3 6 0 1.461615 1.324768 -0.040009 4 6 0 1.376019 -1.349042 -0.206073 5 6 0 -0.799884 -0.710599 1.246500 6 6 0 -0.767662 0.646597 1.281726 7 6 0 1.289953 0.859315 -1.392752 8 6 0 2.442857 0.690988 0.799968 9 6 0 -1.703030 -1.120084 0.128968 10 8 0 -2.187380 0.046328 -0.498180 11 6 0 -1.630464 1.153627 0.173311 12 8 0 -1.926643 2.257708 -0.248771 13 8 0 -2.086206 -2.186422 -0.319569 14 1 0 3.355471 -1.245997 0.550663 15 1 0 2.055691 -1.256267 1.812761 16 1 0 0.544731 -1.084358 -2.151607 17 1 0 2.349783 -0.910003 -2.030903 18 1 0 0.817787 2.122738 0.346564 19 1 0 0.636060 -2.124854 0.020262 20 1 0 -0.345329 -1.436521 1.919672 21 1 0 -0.297657 1.308424 2.008600 22 1 0 2.126036 1.220123 -2.053093 23 1 0 0.324022 1.218732 -1.835024 24 1 0 2.393861 1.051295 1.857993 25 1 0 3.480384 0.886154 0.410810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1503180 0.7212956 0.5917826 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.5078036326 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 -0.021045 0.002129 0.009736 Ang= -2.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.683704622730E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 0.000177336 0.000478925 0.000981723 2 6 0.001544915 -0.000465100 -0.002089405 3 6 -0.000563137 0.000801996 -0.000226461 4 6 -0.001068361 -0.001141463 0.000961642 5 6 -0.000395243 -0.001079621 -0.001315921 6 6 -0.000691898 0.000238911 -0.000176672 7 6 0.000533562 -0.000145556 -0.000468546 8 6 0.000271098 0.000427922 0.000946233 9 6 0.000113848 0.001112786 0.000940217 10 8 -0.000160294 -0.000381083 -0.000844039 11 6 -0.000125409 -0.000207074 0.001090220 12 8 -0.000142643 -0.000009046 -0.000190182 13 8 0.000246232 0.000478866 -0.000104587 14 1 0.000237289 0.000362167 -0.000158161 15 1 -0.000186102 -0.000258160 -0.000167309 16 1 -0.000013294 0.000012830 -0.000294828 17 1 0.000027888 0.000180861 -0.000013428 18 1 -0.000092431 -0.000231358 -0.000195721 19 1 -0.000155695 0.000202790 0.000619225 20 1 -0.000095430 0.000127444 0.000248089 21 1 0.000476514 0.000048574 -0.000089287 22 1 0.000130572 -0.000187866 0.000010344 23 1 -0.000040035 0.000008243 0.000341029 24 1 -0.000020166 -0.000057941 0.000027629 25 1 -0.000009116 -0.000318047 0.000168196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089405 RMS 0.000567283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002374236 RMS 0.000290649 Search for a saddle point. Step number 64 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02119 0.00004 0.00120 0.00230 0.00631 Eigenvalues --- 0.00750 0.01175 0.01251 0.01512 0.01800 Eigenvalues --- 0.02223 0.02662 0.02874 0.03122 0.03326 Eigenvalues --- 0.03600 0.03723 0.03773 0.03955 0.04047 Eigenvalues --- 0.04109 0.04193 0.04295 0.04608 0.04959 Eigenvalues --- 0.05351 0.05554 0.06166 0.06727 0.06788 Eigenvalues --- 0.07216 0.07683 0.07877 0.08446 0.09278 Eigenvalues --- 0.09518 0.11214 0.11777 0.13230 0.15457 Eigenvalues --- 0.15791 0.16549 0.20163 0.23154 0.27974 Eigenvalues --- 0.31481 0.35197 0.35659 0.36446 0.36894 Eigenvalues --- 0.37467 0.37662 0.37747 0.38037 0.38055 Eigenvalues --- 0.38362 0.39493 0.39800 0.40703 0.42711 Eigenvalues --- 0.43685 0.44853 0.45817 0.50004 0.51330 Eigenvalues --- 0.70876 0.95884 1.29161 1.32083 Eigenvectors required to have negative eigenvalues: R9 R13 D63 D6 D62 1 0.57390 0.52825 -0.17260 0.15562 -0.14739 D61 D9 D52 D53 D27 1 -0.14407 0.14306 0.13735 0.13337 -0.13032 RFO step: Lambda0=1.767319427D-05 Lambda=-4.38763296D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06496687 RMS(Int)= 0.00174521 Iteration 2 RMS(Cart)= 0.00227841 RMS(Int)= 0.00058208 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00058207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72123 0.00096 0.00000 0.00509 0.00516 2.72639 R2 3.00128 0.00004 0.00000 0.00536 0.00546 3.00674 R3 2.12600 -0.00001 0.00000 0.00002 0.00002 2.12602 R4 2.11524 0.00007 0.00000 -0.00018 -0.00018 2.11506 R5 2.71778 0.00237 0.00000 0.00774 0.00757 2.72535 R6 2.99326 0.00014 0.00000 -0.00172 -0.00220 2.99107 R7 2.11468 0.00025 0.00000 0.00194 0.00194 2.11661 R8 2.12662 -0.00002 0.00000 -0.00089 -0.00089 2.12573 R9 5.06241 0.00036 0.00000 0.04525 0.04524 5.10765 R10 2.72280 0.00101 0.00000 0.00257 0.00239 2.72518 R11 2.71889 0.00106 0.00000 0.00489 0.00490 2.72379 R12 2.07070 -0.00008 0.00000 0.00014 0.00014 2.07085 R13 5.08899 0.00056 0.00000 -0.06775 -0.06755 5.02144 R14 2.07065 -0.00009 0.00000 -0.00020 -0.00020 2.07045 R15 2.56632 0.00017 0.00000 0.00272 0.00309 2.56940 R16 2.82337 -0.00087 0.00000 -0.01048 -0.01041 2.81296 R17 2.05863 0.00016 0.00000 0.00065 0.00065 2.05928 R18 2.82202 -0.00047 0.00000 -0.00648 -0.00655 2.81547 R19 2.05908 -0.00001 0.00000 -0.00024 -0.00024 2.05884 R20 2.12564 0.00009 0.00000 0.00119 0.00119 2.12683 R21 2.11937 -0.00029 0.00000 -0.00313 -0.00313 2.11624 R22 2.11416 0.00000 0.00000 -0.00040 -0.00040 2.11376 R23 2.12625 0.00000 0.00000 -0.00080 -0.00080 2.12545 R24 2.66473 -0.00010 0.00000 0.00180 0.00185 2.66659 R25 2.30290 -0.00045 0.00000 0.00008 0.00008 2.30298 R26 2.66389 0.00006 0.00000 0.00228 0.00224 2.66613 R27 2.30273 0.00009 0.00000 0.00015 0.00015 2.30288 A1 1.95535 0.00020 0.00000 0.00813 0.00666 1.96201 A2 1.93765 0.00012 0.00000 -0.00360 -0.00327 1.93438 A3 1.95882 -0.00032 0.00000 -0.00684 -0.00638 1.95243 A4 1.81350 -0.00026 0.00000 -0.00973 -0.00909 1.80441 A5 1.91271 0.00010 0.00000 0.00314 0.00349 1.91620 A6 1.87892 0.00016 0.00000 0.00892 0.00870 1.88762 A7 1.95675 -0.00062 0.00000 0.00285 0.00015 1.95690 A8 1.96141 0.00030 0.00000 -0.00354 -0.00277 1.95864 A9 1.92943 0.00020 0.00000 0.00053 0.00121 1.93063 A10 1.90054 0.00016 0.00000 0.00417 0.00475 1.90529 A11 1.82183 0.00003 0.00000 -0.00144 -0.00028 1.82155 A12 1.88754 -0.00007 0.00000 -0.00253 -0.00294 1.88460 A13 1.85698 0.00013 0.00000 0.04867 0.04778 1.90476 A14 1.73957 -0.00007 0.00000 -0.03442 -0.03441 1.70515 A15 1.07168 -0.00007 0.00000 -0.03823 -0.03680 1.03488 A16 2.07953 0.00008 0.00000 -0.00517 -0.00493 2.07460 A17 2.09032 -0.00008 0.00000 -0.00328 -0.00268 2.08764 A18 2.11243 0.00000 0.00000 0.00716 0.00584 2.11827 A19 2.07144 0.00008 0.00000 0.01084 0.01100 2.08244 A20 1.65015 -0.00016 0.00000 0.03043 0.03044 1.68059 A21 2.12028 -0.00025 0.00000 -0.00614 -0.00626 2.11402 A22 1.96207 0.00003 0.00000 -0.03728 -0.03807 1.92399 A23 2.09018 0.00017 0.00000 -0.00418 -0.00429 2.08590 A24 1.05962 0.00002 0.00000 0.00746 0.00845 1.06808 A25 1.80467 0.00011 0.00000 0.04093 0.03960 1.84428 A26 1.59079 0.00014 0.00000 0.01774 0.01820 1.60899 A27 1.40827 -0.00013 0.00000 -0.03097 -0.03020 1.37807 A28 1.88352 -0.00021 0.00000 -0.00170 -0.00205 1.88146 A29 2.26532 -0.00013 0.00000 -0.01162 -0.01153 2.25379 A30 2.13153 0.00034 0.00000 0.01162 0.01166 2.14319 A31 1.83376 -0.00001 0.00000 -0.03739 -0.03878 1.79498 A32 1.59943 0.00023 0.00000 -0.00055 -0.00015 1.59929 A33 1.38617 -0.00020 0.00000 0.02369 0.02446 1.41063 A34 1.88216 -0.00006 0.00000 -0.00022 -0.00010 1.88205 A35 2.25823 0.00014 0.00000 0.00486 0.00477 2.26300 A36 2.13901 -0.00007 0.00000 -0.00364 -0.00372 2.13530 A37 1.95858 0.00042 0.00000 0.00881 0.00624 1.96482 A38 1.81266 -0.00024 0.00000 0.00083 0.00208 1.81474 A39 1.91782 -0.00009 0.00000 -0.00665 -0.00622 1.91160 A40 1.93797 0.00007 0.00000 -0.00831 -0.00773 1.93024 A41 1.94908 -0.00028 0.00000 0.00100 0.00184 1.95091 A42 1.88165 0.00012 0.00000 0.00406 0.00366 1.88531 A43 1.95917 -0.00016 0.00000 -0.00475 -0.00635 1.95281 A44 1.90236 0.00003 0.00000 0.00093 0.00137 1.90373 A45 1.81807 -0.00019 0.00000 -0.00389 -0.00327 1.81480 A46 1.96101 0.00005 0.00000 0.00282 0.00327 1.96428 A47 1.92895 0.00027 0.00000 0.00604 0.00642 1.93538 A48 1.88768 -0.00001 0.00000 -0.00158 -0.00184 1.88585 A49 1.88977 0.00060 0.00000 0.00614 0.00626 1.89603 A50 2.35349 0.00000 0.00000 0.00020 0.00014 2.35363 A51 2.03991 -0.00060 0.00000 -0.00633 -0.00639 2.03353 A52 1.87779 -0.00061 0.00000 -0.00728 -0.00724 1.87055 A53 1.89138 0.00029 0.00000 0.00342 0.00331 1.89469 A54 2.35344 0.00005 0.00000 0.00374 0.00376 2.35720 A55 2.03834 -0.00034 0.00000 -0.00707 -0.00704 2.03129 D1 0.72397 0.00005 0.00000 0.02924 0.02918 0.75315 D2 -1.34702 0.00008 0.00000 0.04962 0.05025 -1.29677 D3 -2.36303 0.00009 0.00000 0.01843 0.01869 -2.34434 D4 -1.29493 0.00017 0.00000 0.03858 0.03845 -1.25647 D5 2.91727 0.00020 0.00000 0.05896 0.05952 2.97679 D6 1.90126 0.00020 0.00000 0.02777 0.02796 1.92922 D7 2.88455 0.00009 0.00000 0.03439 0.03399 2.91854 D8 0.81356 0.00013 0.00000 0.05477 0.05506 0.86862 D9 -0.20246 0.00013 0.00000 0.02358 0.02350 -0.17895 D10 0.14604 -0.00004 0.00000 -0.07062 -0.07057 0.07547 D11 2.33008 -0.00008 0.00000 -0.06964 -0.06983 2.26024 D12 -1.94135 -0.00017 0.00000 -0.07299 -0.07297 -2.01432 D13 2.23908 0.00005 0.00000 -0.07664 -0.07660 2.16248 D14 -1.86007 0.00002 0.00000 -0.07567 -0.07586 -1.93593 D15 0.15169 -0.00007 0.00000 -0.07901 -0.07900 0.07268 D16 -2.04015 0.00015 0.00000 -0.06995 -0.06972 -2.10987 D17 0.14389 0.00012 0.00000 -0.06898 -0.06899 0.07491 D18 2.15565 0.00003 0.00000 -0.07233 -0.07212 2.08352 D19 -0.89662 0.00015 0.00000 0.07579 0.07563 -0.82100 D20 1.00356 0.00002 0.00000 0.09527 0.09416 1.09772 D21 2.19135 0.00010 0.00000 0.08633 0.08587 2.27722 D22 -3.04417 0.00018 0.00000 0.07081 0.07134 -2.97283 D23 -1.14399 0.00006 0.00000 0.09029 0.08987 -1.05412 D24 0.04380 0.00013 0.00000 0.08136 0.08158 0.12538 D25 1.12828 -0.00007 0.00000 0.07609 0.07614 1.20442 D26 3.02846 -0.00020 0.00000 0.09557 0.09467 3.12313 D27 -2.06694 -0.00012 0.00000 0.08663 0.08638 -1.98055 D28 0.17481 -0.00014 0.00000 -0.12218 -0.12217 0.05264 D29 2.26940 0.00001 0.00000 -0.12705 -0.12692 2.14248 D30 -2.00488 -0.00002 0.00000 -0.12489 -0.12440 -2.12927 D31 2.35633 -0.00008 0.00000 -0.12168 -0.12214 2.23419 D32 -1.83227 0.00007 0.00000 -0.12655 -0.12688 -1.95915 D33 0.17664 0.00005 0.00000 -0.12439 -0.12436 0.05228 D34 -1.91419 -0.00007 0.00000 -0.12344 -0.12353 -2.03772 D35 0.18039 0.00008 0.00000 -0.12831 -0.12828 0.05212 D36 2.18930 0.00005 0.00000 -0.12615 -0.12575 2.06355 D37 1.09610 0.00001 0.00000 -0.08860 -0.08833 1.00777 D38 -0.80581 0.00001 0.00000 -0.08362 -0.08373 -0.88954 D39 -2.94979 0.00012 0.00000 -0.07796 -0.07807 -3.02786 D40 -1.07534 -0.00009 0.00000 -0.08638 -0.08513 -1.16048 D41 -2.97726 -0.00010 0.00000 -0.08140 -0.08053 -3.05778 D42 1.16195 0.00001 0.00000 -0.07575 -0.07487 1.08708 D43 3.11028 -0.00014 0.00000 -0.11746 -0.11772 2.99256 D44 1.20837 -0.00014 0.00000 -0.11248 -0.11312 1.09525 D45 -0.93561 -0.00004 0.00000 -0.10683 -0.10746 -1.04307 D46 -1.24969 0.00002 0.00000 0.09476 0.09586 -1.15383 D47 3.01343 0.00002 0.00000 0.09354 0.09435 3.10778 D48 0.91267 0.00001 0.00000 0.09340 0.09376 1.00643 D49 0.69430 0.00006 0.00000 0.08327 0.08362 0.77791 D50 -1.32576 0.00006 0.00000 0.08204 0.08211 -1.24366 D51 2.85666 0.00005 0.00000 0.08190 0.08152 2.93818 D52 -2.40189 0.00005 0.00000 0.11501 0.11565 -2.28624 D53 1.86124 0.00004 0.00000 0.11379 0.11414 1.97538 D54 -0.23953 0.00003 0.00000 0.11365 0.11356 -0.12597 D55 1.14214 0.00010 0.00000 0.05543 0.05468 1.19682 D56 -1.00933 0.00014 0.00000 0.05567 0.05523 -0.95410 D57 -3.11964 -0.00006 0.00000 0.05151 0.05077 -3.06887 D58 -0.86532 -0.00004 0.00000 0.02182 0.02210 -0.84322 D59 -3.01679 0.00000 0.00000 0.02207 0.02265 -2.99414 D60 1.15609 -0.00020 0.00000 0.01791 0.01819 1.17428 D61 2.23027 -0.00003 0.00000 -0.01062 -0.01076 2.21951 D62 0.07880 0.00002 0.00000 -0.01038 -0.01021 0.06860 D63 -2.03151 -0.00019 0.00000 -0.01454 -0.01467 -2.04617 D64 1.18049 -0.00008 0.00000 -0.07576 -0.07676 1.10373 D65 3.07816 -0.00025 0.00000 -0.06876 -0.06898 3.00918 D66 -1.06885 0.00008 0.00000 -0.05767 -0.05820 -1.12705 D67 -0.97707 -0.00009 0.00000 -0.09105 -0.09117 -1.06825 D68 0.92060 -0.00027 0.00000 -0.08405 -0.08340 0.83720 D69 3.05678 0.00006 0.00000 -0.07296 -0.07262 2.98416 D70 -2.94224 -0.00028 0.00000 -0.10401 -0.10447 -3.04670 D71 -1.04457 -0.00046 0.00000 -0.09701 -0.09669 -1.14125 D72 1.09161 -0.00013 0.00000 -0.08592 -0.08591 1.00570 D73 -0.03593 -0.00002 0.00000 0.06600 0.06608 0.03015 D74 1.65293 0.00022 0.00000 0.05202 0.05225 1.70518 D75 -1.58175 0.00022 0.00000 0.06403 0.06456 -1.51720 D76 -1.70551 -0.00015 0.00000 0.03294 0.03277 -1.67274 D77 -0.01666 0.00008 0.00000 0.01896 0.01895 0.00229 D78 3.03185 0.00009 0.00000 0.03097 0.03125 3.06310 D79 1.51683 -0.00013 0.00000 0.05644 0.05589 1.57271 D80 -3.07750 0.00011 0.00000 0.04246 0.04207 -3.03544 D81 -0.02900 0.00011 0.00000 0.05447 0.05437 0.02537 D82 -1.81275 -0.00022 0.00000 -0.06247 -0.06146 -1.87422 D83 1.33440 -0.00017 0.00000 -0.06568 -0.06478 1.26961 D84 0.01080 -0.00008 0.00000 -0.01340 -0.01358 -0.00277 D85 -3.12523 -0.00003 0.00000 -0.01661 -0.01690 3.14106 D86 3.07915 -0.00012 0.00000 -0.03596 -0.03615 3.04300 D87 -0.05688 -0.00008 0.00000 -0.03917 -0.03947 -0.09635 D88 1.87435 0.00001 0.00000 -0.05827 -0.05940 1.81495 D89 -1.25786 -0.00002 0.00000 -0.07122 -0.07214 -1.33000 D90 0.01725 -0.00006 0.00000 -0.01851 -0.01835 -0.00109 D91 -3.11495 -0.00009 0.00000 -0.03145 -0.03109 3.13714 D92 -3.03900 -0.00008 0.00000 -0.03005 -0.03009 -3.06909 D93 0.11198 -0.00010 0.00000 -0.04299 -0.04283 0.06915 D94 0.00022 0.00003 0.00000 0.00151 0.00182 0.00204 D95 3.13739 0.00000 0.00000 0.00408 0.00447 -3.14133 D96 -0.01019 0.00001 0.00000 0.00980 0.00953 -0.00066 D97 3.12395 0.00003 0.00000 0.02013 0.01963 -3.13960 Item Value Threshold Converged? Maximum Force 0.002374 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.269644 0.001800 NO RMS Displacement 0.064858 0.001200 NO Predicted change in Energy=-3.354638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364259 -0.515268 2.409352 2 6 0 2.972262 -0.963589 0.036963 3 6 0 2.473367 1.391124 0.774482 4 6 0 2.137574 -1.236992 1.180845 5 6 0 -0.324267 -0.329672 0.760138 6 6 0 -0.196449 1.013057 0.588555 7 6 0 3.135101 0.588928 -0.224647 8 6 0 2.622502 1.035325 2.163263 9 6 0 -0.386316 -0.956874 -0.588404 10 8 0 -0.294678 0.059462 -1.563010 11 6 0 -0.176076 1.286012 -0.875970 12 8 0 -0.086871 2.286679 -1.565733 13 8 0 -0.495420 -2.098284 -1.001287 14 1 0 3.311749 -0.861232 2.907637 15 1 0 1.520904 -0.648817 3.132965 16 1 0 2.589567 -1.455180 -0.893856 17 1 0 4.021320 -1.328032 0.215955 18 1 0 1.812901 2.208097 0.462686 19 1 0 1.317501 -1.957934 1.090617 20 1 0 -0.464727 -0.895042 1.681075 21 1 0 -0.185181 1.810909 1.330377 22 1 0 4.247810 0.754812 -0.192286 23 1 0 2.778206 0.833935 -1.257457 24 1 0 1.950638 1.628539 2.832490 25 1 0 3.682287 1.192009 2.505820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.489757 0.000000 3 C 2.513770 2.517440 0.000000 4 C 1.442742 1.442192 2.680463 0.000000 5 C 3.159514 3.433939 3.284525 2.657233 0.000000 6 C 3.494039 3.775197 2.702854 3.295632 1.359669 7 C 2.958277 1.582804 1.442105 2.510867 3.712258 8 C 1.591097 2.939242 1.441370 2.522643 3.537715 9 C 4.092337 3.416310 3.943138 3.094951 1.488556 10 O 4.814554 3.778816 3.859957 3.889137 2.355699 11 C 4.526726 3.975699 3.123233 3.993621 2.304180 12 O 5.446122 4.742485 3.582379 4.990801 3.508750 13 O 4.723999 3.793456 4.913554 3.526496 2.501979 14 H 1.125040 2.892490 3.213463 2.121720 4.256163 15 H 1.119240 3.433766 3.260520 2.130025 3.022717 16 H 3.441713 1.120064 3.301258 2.134546 3.534529 17 H 2.866605 1.124890 3.178351 2.118442 4.491880 18 H 3.392672 3.403667 1.095845 3.534091 3.331101 19 H 2.217217 2.199350 3.556987 1.095636 2.335778 20 H 2.945807 3.810603 3.831562 2.671915 1.089723 21 H 3.615927 4.397750 2.748294 3.835003 2.219596 22 H 3.453895 2.152320 2.118532 3.210275 4.794488 23 H 3.929019 2.223572 2.128887 3.262585 3.879434 24 H 2.223968 3.946874 2.136589 3.312725 3.647524 25 H 2.159004 3.353505 2.121006 3.168871 4.627678 6 7 8 9 10 6 C 0.000000 7 C 3.455490 0.000000 8 C 3.229037 2.482769 0.000000 9 C 2.302588 3.862926 4.538007 0.000000 10 O 2.355467 3.719534 4.831910 1.411097 0.000000 11 C 1.489883 3.445873 4.139059 2.270998 1.410856 12 O 2.505010 3.880975 4.776190 3.400805 2.236892 13 O 3.506768 4.583117 5.436480 1.218685 2.238682 14 H 4.604188 3.456208 2.150833 5.089905 5.817274 15 H 3.490723 3.925711 2.233870 4.192967 5.084307 16 H 4.006448 2.218970 3.943308 3.032736 3.325775 17 H 4.838295 2.157371 3.366624 4.495776 4.870082 18 H 2.341249 2.200534 2.218740 3.994795 3.627942 19 H 3.372077 3.394127 3.437033 2.593111 3.702803 20 H 2.215043 4.335056 3.672847 2.271675 3.385865 21 H 1.089493 3.864662 3.029572 3.373841 3.383969 22 H 4.519717 1.125472 2.875574 4.955997 4.795477 23 H 3.505483 1.119865 3.430178 3.697138 3.183675 24 H 3.166077 3.439452 1.118556 4.883465 5.179177 25 H 4.330418 2.849311 1.124740 5.544858 5.801232 11 12 13 14 15 11 C 0.000000 12 O 1.218632 0.000000 13 O 3.401638 4.439978 0.000000 14 H 5.575953 6.439797 5.595044 0.000000 15 H 4.763912 5.768868 4.822713 1.817421 0.000000 16 H 3.894000 4.649328 3.153136 3.914802 4.243531 17 H 5.063956 5.754804 4.740875 2.822507 3.901584 18 H 2.568709 2.780250 5.100635 4.200608 3.921429 19 H 4.076938 5.200499 2.771722 2.912275 2.434409 20 H 3.373246 4.561565 2.940034 3.970815 2.472113 21 H 2.267943 2.936575 4.562312 4.675105 3.494324 22 H 4.507811 4.798170 5.594003 3.619023 4.523659 23 H 3.012920 3.227098 4.402290 4.528384 4.801579 24 H 4.288696 4.891723 5.879648 2.838525 2.336944 25 H 5.131501 5.655298 6.370170 2.124748 2.907495 16 17 18 19 20 16 H 0.000000 17 H 1.815975 0.000000 18 H 3.982840 4.176386 0.000000 19 H 2.410196 2.910746 4.242114 0.000000 20 H 4.033948 4.739058 4.037515 2.157480 0.000000 21 H 4.828435 5.365588 2.214266 4.064446 2.742864 22 H 2.850621 2.134525 2.910294 4.194227 5.332870 23 H 2.325476 2.896614 2.403961 3.929585 4.705416 24 H 4.878854 4.458171 2.443528 4.037050 3.678071 25 H 4.445160 3.421846 2.949820 4.185350 4.715264 21 22 23 24 25 21 H 0.000000 22 H 4.804712 0.000000 23 H 4.053767 1.816751 0.000000 24 H 2.617504 3.897392 4.247814 0.000000 25 H 4.089256 2.791188 3.886879 1.815456 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374981 -0.708220 0.860956 2 6 0 1.381481 -0.841756 -1.418082 3 6 0 1.391988 1.354281 -0.187305 4 6 0 1.449911 -1.322536 -0.060110 5 6 0 -0.758722 -0.661685 1.261292 6 6 0 -0.800009 0.697319 1.251086 7 6 0 1.306064 0.737698 -1.488116 8 6 0 2.383823 0.878554 0.744089 9 6 0 -1.632456 -1.151763 0.160288 10 8 0 -2.194628 -0.037958 -0.498951 11 6 0 -1.704571 1.118036 0.144507 12 8 0 -2.090565 2.187170 -0.294839 13 8 0 -1.946242 -2.250353 -0.263774 14 1 0 3.434756 -0.993499 0.613551 15 1 0 2.170932 -1.009100 1.919509 16 1 0 0.514384 -1.276481 -1.978171 17 1 0 2.321899 -1.101401 -1.978061 18 1 0 0.660796 2.118653 0.099000 19 1 0 0.771312 -2.118755 0.265399 20 1 0 -0.279623 -1.329842 1.976503 21 1 0 -0.348739 1.411889 1.938646 22 1 0 2.191270 1.024301 -2.121327 23 1 0 0.376792 1.044280 -2.032687 24 1 0 2.261356 1.320918 1.764130 25 1 0 3.421414 1.118594 0.382388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1508146 0.7179411 0.5901906 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2251293508 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999222 0.033806 0.000412 -0.020297 Ang= 4.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.682012561970E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 0.000856998 -0.001111536 -0.002629982 2 6 -0.000704958 -0.000406682 0.001903093 3 6 -0.000168872 -0.001690447 0.001408328 4 6 0.000827289 0.001115956 0.000699495 5 6 -0.001361945 0.002879934 0.002259227 6 6 0.000102442 -0.000769234 0.001087748 7 6 0.000877258 0.001786680 0.000409352 8 6 -0.000917049 -0.000257612 -0.001868097 9 6 -0.000635474 -0.001969857 -0.003381068 10 8 -0.000136662 -0.000217546 0.002259089 11 6 -0.000035220 0.000434492 -0.002838925 12 8 0.000285789 0.000961511 0.000193645 13 8 0.000098030 -0.000768513 -0.000029350 14 1 -0.000288736 -0.000253622 0.000136089 15 1 0.000366966 0.000384681 -0.000012310 16 1 -0.000232265 -0.000090448 0.000362249 17 1 0.000164927 0.000262284 0.000027124 18 1 0.000730480 0.000441811 0.000592698 19 1 0.000276744 -0.000245380 0.000237114 20 1 0.000196326 -0.000368522 -0.000033693 21 1 0.000063664 -0.000076448 0.000218646 22 1 -0.000132292 0.000075781 -0.000175570 23 1 -0.000008919 -0.000238255 -0.000194905 24 1 -0.000172206 0.000056967 -0.000346654 25 1 -0.000052315 0.000064004 -0.000283341 ------------------------------------------------------------------- Cartesian Forces: Max 0.003381068 RMS 0.001029164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002856614 RMS 0.000504840 Search for a saddle point. Step number 65 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 41 44 45 52 53 54 57 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01946 0.00005 0.00168 0.00235 0.00580 Eigenvalues --- 0.00741 0.01178 0.01207 0.01459 0.01810 Eigenvalues --- 0.02204 0.02633 0.02791 0.03107 0.03315 Eigenvalues --- 0.03539 0.03720 0.03759 0.03944 0.04057 Eigenvalues --- 0.04103 0.04198 0.04294 0.04594 0.04937 Eigenvalues --- 0.05325 0.05548 0.06034 0.06599 0.06760 Eigenvalues --- 0.07204 0.07674 0.07794 0.08450 0.09280 Eigenvalues --- 0.09511 0.11213 0.11746 0.13235 0.15384 Eigenvalues --- 0.15804 0.16502 0.19784 0.23090 0.27917 Eigenvalues --- 0.31469 0.35141 0.35627 0.36421 0.36899 Eigenvalues --- 0.37474 0.37658 0.37725 0.38038 0.38055 Eigenvalues --- 0.38359 0.39494 0.39802 0.40696 0.42719 Eigenvalues --- 0.43661 0.44838 0.45832 0.49986 0.51399 Eigenvalues --- 0.70881 0.95600 1.29163 1.32080 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 0.56662 0.53391 0.17012 0.15749 -0.15633 D52 D53 D62 D3 D27 1 0.13772 0.13354 -0.13268 0.13063 -0.12793 RFO step: Lambda0=3.606070361D-05 Lambda=-3.66226554D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02720546 RMS(Int)= 0.00034526 Iteration 2 RMS(Cart)= 0.00044428 RMS(Int)= 0.00010028 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72639 -0.00270 0.00000 -0.00487 -0.00484 2.72155 R2 3.00674 -0.00049 0.00000 -0.00789 -0.00775 2.99898 R3 2.12602 -0.00010 0.00000 0.00027 0.00027 2.12629 R4 2.11506 -0.00033 0.00000 0.00000 0.00000 2.11506 R5 2.72535 -0.00155 0.00000 -0.00238 -0.00242 2.72293 R6 2.99107 0.00064 0.00000 0.00295 0.00286 2.99392 R7 2.11661 -0.00018 0.00000 -0.00036 -0.00036 2.11625 R8 2.12573 0.00007 0.00000 0.00050 0.00050 2.12624 R9 5.10765 0.00040 0.00000 -0.04798 -0.04798 5.05967 R10 2.72518 -0.00087 0.00000 -0.00160 -0.00163 2.72355 R11 2.72379 -0.00260 0.00000 -0.00281 -0.00273 2.72106 R12 2.07085 -0.00028 0.00000 -0.00042 -0.00042 2.07042 R13 5.02144 0.00108 0.00000 0.01617 0.01615 5.03759 R14 2.07045 -0.00007 0.00000 0.00010 0.00010 2.07055 R15 2.56940 -0.00017 0.00000 -0.00148 -0.00156 2.56784 R16 2.81296 0.00286 0.00000 0.00946 0.00943 2.82239 R17 2.05928 0.00014 0.00000 -0.00018 -0.00018 2.05910 R18 2.81547 0.00166 0.00000 0.00553 0.00554 2.82101 R19 2.05884 0.00009 0.00000 0.00027 0.00027 2.05912 R20 2.12683 -0.00012 0.00000 -0.00068 -0.00068 2.12616 R21 2.11624 0.00013 0.00000 0.00023 0.00023 2.11647 R22 2.11376 -0.00007 0.00000 0.00098 0.00098 2.11475 R23 2.12545 -0.00013 0.00000 0.00071 0.00071 2.12617 R24 2.66659 -0.00032 0.00000 -0.00218 -0.00217 2.66442 R25 2.30298 0.00072 0.00000 -0.00003 -0.00003 2.30295 R26 2.66613 0.00032 0.00000 -0.00211 -0.00207 2.66406 R27 2.30288 0.00070 0.00000 0.00011 0.00011 2.30299 A1 1.96201 0.00009 0.00000 -0.00043 -0.00088 1.96113 A2 1.93438 0.00000 0.00000 -0.00178 -0.00165 1.93273 A3 1.95243 0.00014 0.00000 0.00428 0.00438 1.95681 A4 1.80441 0.00021 0.00000 0.00918 0.00930 1.81372 A5 1.91620 -0.00033 0.00000 -0.00749 -0.00731 1.90889 A6 1.88762 -0.00011 0.00000 -0.00374 -0.00378 1.88384 A7 1.95690 0.00058 0.00000 0.00473 0.00456 1.96146 A8 1.95864 -0.00042 0.00000 -0.00408 -0.00402 1.95462 A9 1.93063 -0.00003 0.00000 0.00047 0.00050 1.93113 A10 1.90529 0.00000 0.00000 0.00200 0.00204 1.90733 A11 1.82155 -0.00034 0.00000 -0.00431 -0.00423 1.81732 A12 1.88460 0.00020 0.00000 0.00114 0.00111 1.88571 A13 1.90476 0.00047 0.00000 0.00787 0.00798 1.91274 A14 1.70515 -0.00019 0.00000 -0.01035 -0.01042 1.69473 A15 1.03488 0.00006 0.00000 0.03215 0.03215 1.06704 A16 2.07460 -0.00020 0.00000 0.00281 0.00264 2.07724 A17 2.08764 0.00034 0.00000 0.00432 0.00396 2.09160 A18 2.11827 -0.00012 0.00000 -0.00466 -0.00471 2.11356 A19 2.08244 -0.00048 0.00000 -0.00514 -0.00521 2.07722 A20 1.68059 0.00012 0.00000 0.00079 0.00063 1.68122 A21 2.11402 0.00020 0.00000 0.00111 0.00118 2.11519 A22 1.92399 0.00022 0.00000 -0.00127 -0.00118 1.92281 A23 2.08590 0.00030 0.00000 0.00431 0.00429 2.09019 A24 1.06808 0.00004 0.00000 0.00871 0.00877 1.07685 A25 1.84428 -0.00044 0.00000 -0.01361 -0.01376 1.83051 A26 1.60899 0.00021 0.00000 0.00049 0.00052 1.60951 A27 1.37807 0.00004 0.00000 0.00022 0.00038 1.37845 A28 1.88146 0.00027 0.00000 0.00052 0.00061 1.88208 A29 2.25379 0.00002 0.00000 0.00748 0.00730 2.26109 A30 2.14319 -0.00028 0.00000 -0.00677 -0.00676 2.13643 A31 1.79498 0.00022 0.00000 0.01645 0.01623 1.81121 A32 1.59929 -0.00003 0.00000 0.01346 0.01351 1.61280 A33 1.41063 -0.00016 0.00000 -0.01963 -0.01954 1.39108 A34 1.88205 0.00021 0.00000 0.00094 0.00088 1.88294 A35 2.26300 -0.00028 0.00000 -0.00306 -0.00310 2.25991 A36 2.13530 0.00007 0.00000 0.00157 0.00165 2.13694 A37 1.96482 -0.00082 0.00000 -0.00395 -0.00409 1.96072 A38 1.81474 0.00020 0.00000 0.00193 0.00198 1.81672 A39 1.91160 0.00019 0.00000 -0.00229 -0.00223 1.90936 A40 1.93024 0.00028 0.00000 0.00172 0.00177 1.93201 A41 1.95091 0.00034 0.00000 0.00302 0.00305 1.95396 A42 1.88531 -0.00018 0.00000 -0.00045 -0.00047 1.88483 A43 1.95281 0.00057 0.00000 0.00716 0.00678 1.95960 A44 1.90373 -0.00006 0.00000 0.00361 0.00373 1.90746 A45 1.81480 -0.00007 0.00000 0.00060 0.00075 1.81554 A46 1.96428 -0.00025 0.00000 -0.00683 -0.00671 1.95757 A47 1.93538 -0.00040 0.00000 -0.00315 -0.00311 1.93227 A48 1.88585 0.00022 0.00000 -0.00095 -0.00103 1.88482 A49 1.89603 -0.00122 0.00000 -0.00478 -0.00484 1.89119 A50 2.35363 0.00035 0.00000 0.00021 0.00024 2.35387 A51 2.03353 0.00088 0.00000 0.00457 0.00460 2.03813 A52 1.87055 0.00158 0.00000 0.00661 0.00662 1.87717 A53 1.89469 -0.00084 0.00000 -0.00330 -0.00330 1.89138 A54 2.35720 -0.00041 0.00000 -0.00446 -0.00447 2.35273 A55 2.03129 0.00124 0.00000 0.00778 0.00778 2.03907 D1 0.75315 0.00026 0.00000 0.02955 0.02950 0.78265 D2 -1.29677 0.00011 0.00000 0.03268 0.03266 -1.26410 D3 -2.34434 0.00003 0.00000 0.02207 0.02209 -2.32224 D4 -1.25647 -0.00005 0.00000 0.01952 0.01951 -1.23696 D5 2.97679 -0.00020 0.00000 0.02265 0.02268 2.99947 D6 1.92922 -0.00028 0.00000 0.01204 0.01211 1.94133 D7 2.91854 -0.00001 0.00000 0.02259 0.02251 2.94105 D8 0.86862 -0.00016 0.00000 0.02573 0.02567 0.89429 D9 -0.17895 -0.00024 0.00000 0.01512 0.01510 -0.16385 D10 0.07547 -0.00026 0.00000 -0.04873 -0.04879 0.02668 D11 2.26024 -0.00022 0.00000 -0.04981 -0.04987 2.21037 D12 -2.01432 -0.00003 0.00000 -0.04902 -0.04904 -2.06337 D13 2.16248 -0.00009 0.00000 -0.04547 -0.04552 2.11695 D14 -1.93593 -0.00005 0.00000 -0.04656 -0.04661 -1.98254 D15 0.07268 0.00014 0.00000 -0.04577 -0.04577 0.02691 D16 -2.10987 -0.00025 0.00000 -0.04832 -0.04833 -2.15820 D17 0.07491 -0.00022 0.00000 -0.04941 -0.04941 0.02549 D18 2.08352 -0.00002 0.00000 -0.04862 -0.04858 2.03494 D19 -0.82100 -0.00009 0.00000 0.01072 0.01076 -0.81024 D20 1.09772 -0.00006 0.00000 0.00776 0.00762 1.10534 D21 2.27722 0.00013 0.00000 0.01800 0.01798 2.29520 D22 -2.97283 -0.00022 0.00000 0.00759 0.00767 -2.96516 D23 -1.05412 -0.00019 0.00000 0.00462 0.00453 -1.04958 D24 0.12538 0.00001 0.00000 0.01487 0.01489 0.14028 D25 1.20442 -0.00017 0.00000 0.00858 0.00863 1.21305 D26 3.12313 -0.00013 0.00000 0.00562 0.00549 3.12862 D27 -1.98055 0.00006 0.00000 0.01586 0.01585 -1.96470 D28 0.05264 -0.00001 0.00000 -0.02819 -0.02821 0.02443 D29 2.14248 0.00002 0.00000 -0.02699 -0.02700 2.11548 D30 -2.12927 0.00000 0.00000 -0.02753 -0.02754 -2.15681 D31 2.23419 -0.00014 0.00000 -0.02862 -0.02865 2.20555 D32 -1.95915 -0.00011 0.00000 -0.02742 -0.02744 -1.98660 D33 0.05228 -0.00013 0.00000 -0.02797 -0.02797 0.02431 D34 -2.03772 -0.00008 0.00000 -0.02859 -0.02860 -2.06632 D35 0.05212 -0.00005 0.00000 -0.02739 -0.02740 0.02472 D36 2.06355 -0.00007 0.00000 -0.02794 -0.02793 2.03562 D37 1.00777 0.00018 0.00000 0.02793 0.02806 1.03583 D38 -0.88954 -0.00005 0.00000 0.02183 0.02169 -0.86785 D39 -3.02786 -0.00014 0.00000 0.02121 0.02114 -3.00672 D40 -1.16048 0.00032 0.00000 0.02691 0.02727 -1.13321 D41 -3.05778 0.00008 0.00000 0.02080 0.02089 -3.03689 D42 1.08708 0.00000 0.00000 0.02018 0.02034 1.10742 D43 2.99256 0.00036 0.00000 0.03287 0.03312 3.02568 D44 1.09525 0.00012 0.00000 0.02676 0.02674 1.12199 D45 -1.04307 0.00004 0.00000 0.02615 0.02620 -1.01687 D46 -1.15383 -0.00001 0.00000 0.01400 0.01410 -1.13973 D47 3.10778 0.00007 0.00000 0.01293 0.01304 3.12082 D48 1.00643 -0.00012 0.00000 0.01029 0.01037 1.01681 D49 0.77791 -0.00003 0.00000 0.00804 0.00803 0.78594 D50 -1.24366 0.00005 0.00000 0.00697 0.00696 -1.23669 D51 2.93818 -0.00014 0.00000 0.00433 0.00430 2.94248 D52 -2.28624 -0.00034 0.00000 -0.02734 -0.02743 -2.31366 D53 1.97538 -0.00026 0.00000 -0.02841 -0.02849 1.94689 D54 -0.12597 -0.00045 0.00000 -0.03104 -0.03115 -0.15712 D55 1.19682 0.00020 0.00000 0.03401 0.03402 1.23084 D56 -0.95410 0.00004 0.00000 0.02895 0.02902 -0.92508 D57 -3.06887 0.00021 0.00000 0.03718 0.03716 -3.03171 D58 -0.84322 -0.00015 0.00000 0.03030 0.03031 -0.81291 D59 -2.99414 -0.00031 0.00000 0.02524 0.02531 -2.96883 D60 1.17428 -0.00014 0.00000 0.03347 0.03346 1.20773 D61 2.21951 0.00018 0.00000 0.06674 0.06663 2.28615 D62 0.06860 0.00002 0.00000 0.06168 0.06163 0.13023 D63 -2.04617 0.00019 0.00000 0.06992 0.06978 -1.97640 D64 1.10373 -0.00027 0.00000 0.02723 0.02693 1.13066 D65 3.00918 0.00002 0.00000 0.02604 0.02586 3.03505 D66 -1.12705 -0.00031 0.00000 0.01901 0.01882 -1.10823 D67 -1.06825 0.00013 0.00000 0.03313 0.03296 -1.03529 D68 0.83720 0.00042 0.00000 0.03195 0.03190 0.86910 D69 2.98416 0.00009 0.00000 0.02491 0.02485 3.00901 D70 -3.04670 -0.00012 0.00000 0.02618 0.02607 -3.02063 D71 -1.14125 0.00017 0.00000 0.02499 0.02501 -1.11625 D72 1.00570 -0.00016 0.00000 0.01796 0.01796 1.02366 D73 0.03015 0.00009 0.00000 -0.02727 -0.02733 0.00282 D74 1.70518 0.00019 0.00000 -0.00673 -0.00671 1.69848 D75 -1.51720 0.00018 0.00000 -0.01436 -0.01428 -1.53148 D76 -1.67274 -0.00007 0.00000 -0.02306 -0.02315 -1.69589 D77 0.00229 0.00003 0.00000 -0.00252 -0.00252 -0.00023 D78 3.06310 0.00002 0.00000 -0.01015 -0.01010 3.05300 D79 1.57271 -0.00021 0.00000 -0.03602 -0.03619 1.53652 D80 -3.03544 -0.00011 0.00000 -0.01548 -0.01557 -3.05101 D81 0.02537 -0.00012 0.00000 -0.02311 -0.02315 0.00222 D82 -1.87422 0.00030 0.00000 0.01300 0.01314 -1.86108 D83 1.26961 0.00014 0.00000 0.01066 0.01079 1.28040 D84 -0.00277 -0.00006 0.00000 -0.00117 -0.00117 -0.00395 D85 3.14106 -0.00021 0.00000 -0.00351 -0.00353 3.13753 D86 3.04300 0.00009 0.00000 0.01179 0.01172 3.05472 D87 -0.09635 -0.00006 0.00000 0.00944 0.00936 -0.08699 D88 1.81495 0.00025 0.00000 0.02746 0.02732 1.84228 D89 -1.33000 0.00025 0.00000 0.03307 0.03296 -1.29704 D90 -0.00109 0.00000 0.00000 0.00542 0.00543 0.00434 D91 3.13714 0.00000 0.00000 0.01104 0.01107 -3.13498 D92 -3.06909 0.00004 0.00000 0.01263 0.01262 -3.05646 D93 0.06915 0.00004 0.00000 0.01824 0.01826 0.08741 D94 0.00204 0.00006 0.00000 0.00454 0.00456 0.00660 D95 -3.14133 0.00018 0.00000 0.00639 0.00643 -3.13490 D96 -0.00066 -0.00004 0.00000 -0.00605 -0.00608 -0.00674 D97 -3.13960 -0.00004 0.00000 -0.01046 -0.01054 3.13304 Item Value Threshold Converged? Maximum Force 0.002857 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.118525 0.001800 NO RMS Displacement 0.027210 0.001200 NO Predicted change in Energy=-1.793860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378892 -0.528816 2.400110 2 6 0 2.968141 -0.952401 0.025902 3 6 0 2.467891 1.393398 0.780971 4 6 0 2.140544 -1.239004 1.170090 5 6 0 -0.328908 -0.317059 0.772343 6 6 0 -0.175426 1.018933 0.577350 7 6 0 3.146102 0.603273 -0.215481 8 6 0 2.593368 1.026343 2.167660 9 6 0 -0.418226 -0.967836 -0.568997 10 8 0 -0.316995 0.033800 -1.556133 11 6 0 -0.160939 1.268751 -0.894343 12 8 0 -0.047002 2.258434 -1.596306 13 8 0 -0.552017 -2.113829 -0.961369 14 1 0 3.341257 -0.866714 2.875205 15 1 0 1.555366 -0.683158 3.142191 16 1 0 2.572840 -1.428604 -0.907415 17 1 0 4.016435 -1.326356 0.190869 18 1 0 1.836760 2.234382 0.473065 19 1 0 1.323369 -1.963623 1.082402 20 1 0 -0.460801 -0.872118 1.700679 21 1 0 -0.148893 1.827174 1.307661 22 1 0 4.258394 0.763500 -0.160588 23 1 0 2.810421 0.859559 -1.252789 24 1 0 1.887918 1.598572 2.821285 25 1 0 3.639472 1.215367 2.536210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482640 0.000000 3 C 2.514843 2.514587 0.000000 4 C 1.440182 1.440912 2.681065 0.000000 5 C 3.166488 3.439675 3.278387 2.665779 0.000000 6 C 3.498931 3.751302 2.677463 3.288364 1.358843 7 C 2.951533 1.584316 1.441243 2.514943 3.728069 8 C 1.586994 2.939900 1.439924 2.516345 3.505901 9 C 4.102707 3.438260 3.965793 3.105682 1.493547 10 O 4.820395 3.777241 3.881514 3.884820 2.354793 11 C 4.531601 3.946075 3.119770 3.980898 2.306697 12 O 5.442891 4.693837 3.567130 4.966928 3.510433 13 O 4.733079 3.836031 4.945325 3.543773 2.506775 14 H 1.125183 2.874906 3.202607 2.118426 4.265473 15 H 1.119241 3.432154 3.274163 2.130863 3.049704 16 H 3.433214 1.119873 3.290191 2.130460 3.532317 17 H 2.863279 1.125157 3.184850 2.117894 4.498756 18 H 3.412136 3.411094 1.095622 3.555635 3.359991 19 H 2.215661 2.200918 3.559548 1.095690 2.353153 20 H 2.944642 3.816932 3.815188 2.680135 1.089629 21 H 3.624063 4.368621 2.704279 3.829086 2.217365 22 H 3.429254 2.154959 2.118775 3.204063 4.804301 23 H 3.931599 2.223314 2.130373 3.274607 3.916756 24 H 2.223561 3.935545 2.131044 3.292735 3.575209 25 H 2.156330 3.384013 2.117820 3.183866 4.605170 6 7 8 9 10 6 C 0.000000 7 C 3.440043 0.000000 8 C 3.193018 2.482713 0.000000 9 C 2.306581 3.911239 4.531638 0.000000 10 O 2.354205 3.756952 4.829285 1.409951 0.000000 11 C 1.492816 3.440964 4.125632 2.274724 1.409760 12 O 2.505521 3.852550 4.759942 3.406169 2.241318 13 O 3.510510 4.649202 5.435527 1.218670 2.240824 14 H 4.604656 3.428015 2.154907 5.099654 5.816399 15 H 3.531453 3.931832 2.224759 4.212959 5.108230 16 H 3.968366 2.221695 3.934880 3.045211 3.303121 17 H 4.818864 2.155474 3.386446 4.513553 4.866278 18 H 2.353100 2.202041 2.214378 4.052784 3.687664 19 H 3.375960 3.405262 3.424994 2.598436 3.693558 20 H 2.217968 4.342602 3.626317 2.272092 3.383518 21 H 1.089638 3.830781 2.983442 3.377346 3.383159 22 H 4.502061 1.125114 2.874394 5.003509 4.838822 23 H 3.505722 1.119988 3.431385 3.772414 3.248789 24 H 3.103000 3.434471 1.119077 4.837227 5.145089 25 H 4.292920 2.861795 1.125118 5.556402 5.813519 11 12 13 14 15 11 C 0.000000 12 O 1.218690 0.000000 13 O 3.405772 4.446894 0.000000 14 H 5.570914 6.421936 5.606441 0.000000 15 H 4.800964 5.802921 4.829813 1.815043 0.000000 16 H 3.840501 4.575193 3.199558 3.900564 4.241492 17 H 5.036142 5.705807 4.776874 2.805850 3.896264 18 H 2.606348 2.798469 5.164378 4.201260 3.964272 19 H 4.069268 5.184512 2.777884 2.913627 2.436420 20 H 3.377481 4.565270 2.938821 3.979345 2.485677 21 H 2.271740 2.937582 4.565360 4.679250 3.545668 22 H 4.508235 4.778341 5.662184 3.565779 4.506388 23 H 3.020745 3.199956 4.497995 4.505790 4.824001 24 H 4.255877 4.867693 5.834696 2.862297 2.328060 25 H 5.120026 5.635225 6.394153 2.130472 2.883593 16 17 18 19 20 16 H 0.000000 17 H 1.816770 0.000000 18 H 3.983090 4.184432 0.000000 19 H 2.409730 2.907498 4.272951 0.000000 20 H 4.039159 4.746736 4.054154 2.181035 0.000000 21 H 4.786908 5.342466 2.192074 4.072891 2.745528 22 H 2.864292 2.132971 2.903329 4.194830 5.330137 23 H 2.326246 2.883894 2.411789 3.954087 4.735248 24 H 4.851404 4.472682 2.433312 4.003956 3.588390 25 H 4.470665 3.478948 2.923137 4.193312 4.676317 21 22 23 24 25 21 H 0.000000 22 H 4.765641 0.000000 23 H 4.031094 1.816248 0.000000 24 H 2.547924 3.899753 4.242078 0.000000 25 H 4.029311 2.803564 3.894924 1.815505 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371317 -0.772986 0.821097 2 6 0 1.363837 -0.798330 -1.447789 3 6 0 1.413127 1.346199 -0.135648 4 6 0 1.429049 -1.334715 -0.112025 5 6 0 -0.764197 -0.674257 1.251737 6 6 0 -0.780646 0.684484 1.249379 7 6 0 1.335192 0.785670 -1.461135 8 6 0 2.376844 0.813738 0.792315 9 6 0 -1.659483 -1.144478 0.152630 10 8 0 -2.204851 -0.014231 -0.490081 11 6 0 -1.686075 1.130088 0.149317 12 8 0 -2.044264 2.211723 -0.283086 13 8 0 -1.994555 -2.234888 -0.276192 14 1 0 3.424553 -1.052436 0.540670 15 1 0 2.188478 -1.124661 1.867804 16 1 0 0.480051 -1.188956 -2.013870 17 1 0 2.292268 -1.061049 -2.026557 18 1 0 0.717418 2.138094 0.163146 19 1 0 0.742625 -2.134716 0.186900 20 1 0 -0.284609 -1.361131 1.948510 21 1 0 -0.315836 1.384215 1.943381 22 1 0 2.239169 1.070873 -2.067242 23 1 0 0.424974 1.136637 -2.011315 24 1 0 2.223104 1.202838 1.830244 25 1 0 3.423374 1.076990 0.473936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1499170 0.7180192 0.5893409 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1386361385 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.011785 0.000228 0.006462 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.698143201419E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 0.000248039 -0.000012643 0.000577195 2 6 0.000277548 0.000094145 -0.000238918 3 6 -0.000184710 0.000182705 -0.000360005 4 6 -0.000293798 -0.000101956 -0.000276514 5 6 -0.000259465 -0.000579463 -0.000792980 6 6 0.000146338 0.000138176 -0.000175993 7 6 -0.000000958 -0.000177098 0.000069482 8 6 0.000071715 0.000129479 0.000397252 9 6 -0.000134986 0.000587379 0.000913798 10 8 -0.000050927 -0.000092626 -0.000683018 11 6 0.000082331 -0.000097912 0.000875070 12 8 -0.000027366 -0.000252890 -0.000107847 13 8 0.000085763 0.000169580 -0.000025496 14 1 0.000026509 0.000063207 0.000038022 15 1 0.000009967 -0.000097333 0.000006828 16 1 0.000036540 0.000014346 -0.000026515 17 1 0.000005278 0.000007309 -0.000008212 18 1 -0.000015117 -0.000035346 -0.000167596 19 1 0.000018572 0.000030180 -0.000036272 20 1 -0.000081254 0.000093921 0.000017452 21 1 0.000040895 -0.000002385 -0.000036673 22 1 -0.000003429 -0.000016222 -0.000016395 23 1 -0.000000124 0.000005112 0.000005726 24 1 -0.000018540 -0.000010350 0.000025847 25 1 0.000021180 -0.000039315 0.000025762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913798 RMS 0.000254872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734754 RMS 0.000118096 Search for a saddle point. Step number 66 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 42 43 44 45 46 51 52 53 54 57 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01893 -0.00025 0.00180 0.00276 0.00479 Eigenvalues --- 0.00764 0.01122 0.01198 0.01394 0.01798 Eigenvalues --- 0.02164 0.02574 0.02685 0.03098 0.03323 Eigenvalues --- 0.03411 0.03682 0.03747 0.03947 0.04057 Eigenvalues --- 0.04102 0.04189 0.04291 0.04519 0.04953 Eigenvalues --- 0.05303 0.05548 0.05866 0.06559 0.06763 Eigenvalues --- 0.07196 0.07649 0.07757 0.08449 0.09278 Eigenvalues --- 0.09511 0.11203 0.11724 0.13237 0.15290 Eigenvalues --- 0.15787 0.16501 0.19391 0.22962 0.27976 Eigenvalues --- 0.31490 0.35077 0.35624 0.36394 0.36902 Eigenvalues --- 0.37480 0.37653 0.37696 0.38039 0.38055 Eigenvalues --- 0.38354 0.39491 0.39808 0.40701 0.42729 Eigenvalues --- 0.43657 0.44809 0.45858 0.50008 0.51489 Eigenvalues --- 0.70901 0.95527 1.29166 1.32089 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 0.56225 0.53518 0.17543 0.16277 -0.15303 D27 D3 A24 D21 D62 1 -0.14497 0.13615 -0.13237 -0.13110 -0.13014 RFO step: Lambda0=1.089864409D-07 Lambda=-2.59205110D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06645433 RMS(Int)= 0.00241460 Iteration 2 RMS(Cart)= 0.00295749 RMS(Int)= 0.00063085 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00063085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72155 0.00056 0.00000 -0.00002 0.00001 2.72156 R2 2.99898 0.00013 0.00000 0.00032 0.00034 2.99933 R3 2.12629 0.00002 0.00000 0.00022 0.00022 2.12651 R4 2.11506 0.00001 0.00000 -0.00052 -0.00052 2.11454 R5 2.72293 0.00031 0.00000 0.00438 0.00441 2.72734 R6 2.99392 -0.00017 0.00000 -0.00230 -0.00231 2.99161 R7 2.11625 0.00000 0.00000 0.00119 0.00119 2.11744 R8 2.12624 0.00000 0.00000 0.00004 0.00004 2.12627 R9 5.05967 -0.00005 0.00000 -0.00084 -0.00094 5.05873 R10 2.72355 0.00005 0.00000 0.00009 0.00004 2.72359 R11 2.72106 0.00051 0.00000 0.00278 0.00276 2.72383 R12 2.07042 0.00003 0.00000 0.00008 0.00008 2.07050 R13 5.03759 0.00025 0.00000 0.00360 0.00369 5.04129 R14 2.07055 -0.00003 0.00000 0.00036 0.00036 2.07092 R15 2.56784 0.00003 0.00000 0.00139 0.00133 2.56917 R16 2.82239 -0.00073 0.00000 -0.00941 -0.00942 2.81297 R17 2.05910 -0.00002 0.00000 -0.00009 -0.00009 2.05901 R18 2.82101 -0.00041 0.00000 -0.00485 -0.00488 2.81614 R19 2.05912 -0.00003 0.00000 -0.00024 -0.00024 2.05888 R20 2.12616 -0.00001 0.00000 0.00014 0.00014 2.12629 R21 2.11647 0.00000 0.00000 -0.00075 -0.00075 2.11572 R22 2.11475 0.00002 0.00000 0.00089 0.00089 2.11563 R23 2.12617 0.00002 0.00000 -0.00033 -0.00033 2.12584 R24 2.66442 0.00002 0.00000 0.00205 0.00210 2.66652 R25 2.30295 -0.00016 0.00000 0.00054 0.00054 2.30349 R26 2.66406 0.00003 0.00000 0.00225 0.00229 2.66635 R27 2.30299 -0.00015 0.00000 -0.00001 -0.00001 2.30298 A1 1.96113 -0.00012 0.00000 -0.00020 -0.00315 1.95798 A2 1.93273 0.00009 0.00000 -0.00366 -0.00303 1.92970 A3 1.95681 -0.00003 0.00000 -0.00037 0.00056 1.95737 A4 1.81372 0.00000 0.00000 0.00211 0.00291 1.81663 A5 1.90889 0.00009 0.00000 -0.00136 -0.00028 1.90861 A6 1.88384 -0.00003 0.00000 0.00382 0.00338 1.88722 A7 1.96146 -0.00003 0.00000 0.00213 -0.00108 1.96039 A8 1.95462 0.00004 0.00000 -0.00369 -0.00283 1.95179 A9 1.93113 0.00001 0.00000 0.00160 0.00246 1.93359 A10 1.90733 -0.00004 0.00000 0.00563 0.00681 1.91414 A11 1.81732 0.00003 0.00000 -0.00163 -0.00075 1.81657 A12 1.88571 -0.00001 0.00000 -0.00406 -0.00454 1.88118 A13 1.91274 0.00000 0.00000 0.03470 0.03443 1.94717 A14 1.69473 0.00002 0.00000 -0.03036 -0.03022 1.66451 A15 1.06704 0.00000 0.00000 -0.00445 -0.00389 1.06314 A16 2.07724 0.00001 0.00000 0.00107 0.00031 2.07755 A17 2.09160 -0.00006 0.00000 -0.00490 -0.00448 2.08713 A18 2.11356 0.00005 0.00000 0.00372 0.00404 2.11760 A19 2.07722 0.00000 0.00000 0.00301 0.00208 2.07930 A20 1.68122 0.00007 0.00000 0.01600 0.01617 1.69739 A21 2.11519 0.00000 0.00000 -0.00234 -0.00187 2.11332 A22 1.92281 -0.00001 0.00000 -0.02219 -0.02245 1.90036 A23 2.09019 -0.00001 0.00000 -0.00065 -0.00021 2.08998 A24 1.07685 -0.00001 0.00000 0.00401 0.00426 1.08111 A25 1.83051 -0.00012 0.00000 0.00732 0.00652 1.83704 A26 1.60951 0.00007 0.00000 -0.01612 -0.01571 1.59380 A27 1.37845 0.00007 0.00000 0.00713 0.00751 1.38596 A28 1.88208 -0.00002 0.00000 -0.00024 -0.00024 1.88183 A29 2.26109 -0.00001 0.00000 -0.00657 -0.00664 2.25445 A30 2.13643 0.00004 0.00000 0.00688 0.00696 2.14339 A31 1.81121 0.00013 0.00000 -0.00771 -0.00860 1.80261 A32 1.61280 -0.00001 0.00000 0.02524 0.02560 1.63840 A33 1.39108 -0.00009 0.00000 -0.00903 -0.00859 1.38249 A34 1.88294 -0.00011 0.00000 -0.00088 -0.00081 1.88212 A35 2.25991 0.00009 0.00000 0.00277 0.00264 2.26254 A36 2.13694 0.00002 0.00000 -0.00242 -0.00236 2.13459 A37 1.96072 0.00010 0.00000 -0.00042 -0.00369 1.95703 A38 1.81672 -0.00001 0.00000 0.00529 0.00624 1.82296 A39 1.90936 -0.00006 0.00000 -0.00709 -0.00595 1.90342 A40 1.93201 -0.00001 0.00000 -0.00227 -0.00158 1.93043 A41 1.95396 -0.00003 0.00000 0.00373 0.00477 1.95873 A42 1.88483 0.00001 0.00000 0.00079 0.00031 1.88514 A43 1.95960 -0.00004 0.00000 0.00119 -0.00186 1.95774 A44 1.90746 0.00000 0.00000 0.00362 0.00475 1.91221 A45 1.81554 -0.00002 0.00000 -0.00179 -0.00096 1.81459 A46 1.95757 0.00003 0.00000 -0.00428 -0.00343 1.95414 A47 1.93227 0.00003 0.00000 0.00421 0.00499 1.93726 A48 1.88482 0.00000 0.00000 -0.00285 -0.00330 1.88152 A49 1.89119 0.00035 0.00000 0.00441 0.00438 1.89556 A50 2.35387 -0.00008 0.00000 -0.00001 0.00000 2.35388 A51 2.03813 -0.00027 0.00000 -0.00440 -0.00439 2.03374 A52 1.87717 -0.00046 0.00000 -0.00600 -0.00597 1.87119 A53 1.89138 0.00025 0.00000 0.00270 0.00264 1.89403 A54 2.35273 0.00014 0.00000 0.00377 0.00380 2.35654 A55 2.03907 -0.00040 0.00000 -0.00648 -0.00645 2.03262 D1 0.78265 0.00006 0.00000 0.06780 0.06729 0.84994 D2 -1.26410 0.00003 0.00000 0.08263 0.08271 -1.18140 D3 -2.32224 0.00000 0.00000 0.06724 0.06719 -2.25506 D4 -1.23696 0.00007 0.00000 0.06764 0.06753 -1.16943 D5 2.99947 0.00004 0.00000 0.08246 0.08295 3.08241 D6 1.94133 0.00001 0.00000 0.06708 0.06743 2.00875 D7 2.94105 0.00006 0.00000 0.06557 0.06495 3.00600 D8 0.89429 0.00003 0.00000 0.08040 0.08037 0.97466 D9 -0.16385 0.00000 0.00000 0.06501 0.06485 -0.09900 D10 0.02668 -0.00004 0.00000 -0.13159 -0.13144 -0.10477 D11 2.21037 -0.00003 0.00000 -0.13358 -0.13368 2.07669 D12 -2.06337 -0.00005 0.00000 -0.13615 -0.13587 -2.19923 D13 2.11695 0.00001 0.00000 -0.13479 -0.13493 1.98203 D14 -1.98254 0.00002 0.00000 -0.13678 -0.13717 -2.11971 D15 0.02691 0.00001 0.00000 -0.13936 -0.13935 -0.11244 D16 -2.15820 0.00001 0.00000 -0.12994 -0.12970 -2.28790 D17 0.02549 0.00002 0.00000 -0.13193 -0.13194 -0.10645 D18 2.03494 0.00001 0.00000 -0.13451 -0.13412 1.90082 D19 -0.81024 -0.00009 0.00000 0.07636 0.07681 -0.73343 D20 1.10534 -0.00001 0.00000 0.08271 0.08258 1.18792 D21 2.29520 -0.00003 0.00000 0.07687 0.07688 2.37208 D22 -2.96516 -0.00005 0.00000 0.07012 0.07079 -2.89436 D23 -1.04958 0.00003 0.00000 0.07648 0.07657 -0.97301 D24 0.14028 0.00001 0.00000 0.07064 0.07086 0.21114 D25 1.21305 -0.00007 0.00000 0.07668 0.07678 1.28983 D26 3.12862 0.00001 0.00000 0.08303 0.08256 -3.07200 D27 -1.96470 0.00000 0.00000 0.07719 0.07685 -1.88785 D28 0.02443 -0.00001 0.00000 -0.13892 -0.13871 -0.11428 D29 2.11548 0.00003 0.00000 -0.13860 -0.13871 1.97677 D30 -2.15681 0.00001 0.00000 -0.13815 -0.13785 -2.29465 D31 2.20555 0.00000 0.00000 -0.13797 -0.13806 2.06749 D32 -1.98660 0.00003 0.00000 -0.13765 -0.13806 -2.12465 D33 0.02431 0.00001 0.00000 -0.13721 -0.13720 -0.11289 D34 -2.06632 -0.00002 0.00000 -0.14096 -0.14064 -2.20696 D35 0.02472 0.00001 0.00000 -0.14064 -0.14063 -0.11591 D36 2.03562 -0.00001 0.00000 -0.14019 -0.13977 1.89585 D37 1.03583 -0.00005 0.00000 0.02907 0.02830 1.06414 D38 -0.86785 0.00005 0.00000 0.02406 0.02336 -0.84449 D39 -3.00672 0.00002 0.00000 0.03069 0.03005 -2.97667 D40 -1.13321 -0.00008 0.00000 0.02986 0.03058 -1.10263 D41 -3.03689 0.00003 0.00000 0.02485 0.02563 -3.01126 D42 1.10742 0.00000 0.00000 0.03148 0.03233 1.13975 D43 3.02568 -0.00013 0.00000 0.00735 0.00729 3.03297 D44 1.12199 -0.00002 0.00000 0.00234 0.00234 1.12434 D45 -1.01687 -0.00005 0.00000 0.00897 0.00904 -1.00784 D46 -1.13973 0.00003 0.00000 0.08904 0.08916 -1.05057 D47 3.12082 -0.00001 0.00000 0.08416 0.08468 -3.07769 D48 1.01681 0.00001 0.00000 0.08220 0.08215 1.09895 D49 0.78594 0.00006 0.00000 0.07577 0.07532 0.86126 D50 -1.23669 0.00002 0.00000 0.07089 0.07084 -1.16586 D51 2.94248 0.00004 0.00000 0.06893 0.06831 3.01079 D52 -2.31366 0.00004 0.00000 0.07852 0.07854 -2.23513 D53 1.94689 0.00000 0.00000 0.07364 0.07405 2.02094 D54 -0.15712 0.00002 0.00000 0.07168 0.07152 -0.08560 D55 1.23084 0.00001 0.00000 0.09054 0.09045 1.32128 D56 -0.92508 0.00002 0.00000 0.08811 0.08820 -0.83689 D57 -3.03171 -0.00002 0.00000 0.09173 0.09128 -2.94043 D58 -0.81291 0.00000 0.00000 0.06863 0.06911 -0.74381 D59 -2.96883 0.00000 0.00000 0.06620 0.06686 -2.90197 D60 1.20773 -0.00003 0.00000 0.06982 0.06994 1.27767 D61 2.28615 0.00001 0.00000 0.06563 0.06562 2.35176 D62 0.13023 0.00002 0.00000 0.06320 0.06337 0.19360 D63 -1.97640 -0.00002 0.00000 0.06682 0.06645 -1.90994 D64 1.13066 0.00006 0.00000 0.03734 0.03676 1.16742 D65 3.03505 0.00004 0.00000 0.03331 0.03268 3.06773 D66 -1.10823 0.00006 0.00000 0.04310 0.04240 -1.06583 D67 -1.03529 0.00002 0.00000 0.03412 0.03481 -1.00048 D68 0.86910 0.00000 0.00000 0.03010 0.03073 0.89983 D69 3.00901 0.00002 0.00000 0.03989 0.04045 3.04946 D70 -3.02063 0.00003 0.00000 0.02475 0.02479 -2.99584 D71 -1.11625 0.00001 0.00000 0.02072 0.02071 -1.09553 D72 1.02366 0.00002 0.00000 0.03052 0.03043 1.05410 D73 0.00282 0.00002 0.00000 -0.04178 -0.04171 -0.03889 D74 1.69848 0.00002 0.00000 -0.01728 -0.01714 1.68133 D75 -1.53148 0.00001 0.00000 -0.02424 -0.02396 -1.55544 D76 -1.69589 -0.00001 0.00000 -0.02668 -0.02676 -1.72265 D77 -0.00023 -0.00001 0.00000 -0.00218 -0.00219 -0.00242 D78 3.05300 -0.00002 0.00000 -0.00914 -0.00900 3.04400 D79 1.53652 0.00001 0.00000 -0.02794 -0.02816 1.50836 D80 -3.05101 0.00001 0.00000 -0.00344 -0.00359 -3.05460 D81 0.00222 0.00000 0.00000 -0.01040 -0.01040 -0.00818 D82 -1.86108 0.00011 0.00000 -0.00079 -0.00022 -1.86129 D83 1.28040 0.00005 0.00000 -0.00383 -0.00336 1.27704 D84 -0.00395 0.00000 0.00000 0.00135 0.00124 -0.00271 D85 3.13753 -0.00005 0.00000 -0.00170 -0.00190 3.13563 D86 3.05472 -0.00002 0.00000 0.00168 0.00170 3.05643 D87 -0.08699 -0.00007 0.00000 -0.00136 -0.00143 -0.08842 D88 1.84228 0.00013 0.00000 0.00278 0.00214 1.84442 D89 -1.29704 0.00009 0.00000 0.00456 0.00403 -1.29301 D90 0.00434 0.00001 0.00000 0.00232 0.00245 0.00678 D91 -3.13498 -0.00003 0.00000 0.00410 0.00433 -3.13064 D92 -3.05646 0.00002 0.00000 0.00837 0.00835 -3.04811 D93 0.08741 -0.00002 0.00000 0.01015 0.01024 0.09765 D94 0.00660 0.00000 0.00000 0.00011 0.00029 0.00689 D95 -3.13490 0.00004 0.00000 0.00252 0.00277 -3.13212 D96 -0.00674 0.00000 0.00000 -0.00141 -0.00160 -0.00834 D97 3.13304 0.00003 0.00000 -0.00281 -0.00307 3.12996 Item Value Threshold Converged? Maximum Force 0.000735 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.299955 0.001800 NO RMS Displacement 0.066430 0.001200 NO Predicted change in Energy=-1.124100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.422500 -0.547589 2.385932 2 6 0 2.932551 -0.938349 -0.015782 3 6 0 2.475301 1.394924 0.789949 4 6 0 2.141324 -1.237716 1.153535 5 6 0 -0.326082 -0.290020 0.792179 6 6 0 -0.167583 1.039375 0.555642 7 6 0 3.202851 0.613059 -0.177828 8 6 0 2.538784 1.021974 2.180803 9 6 0 -0.434299 -0.977174 -0.523845 10 8 0 -0.338113 -0.009488 -1.546310 11 6 0 -0.166119 1.243389 -0.920563 12 8 0 -0.050685 2.207138 -1.657485 13 8 0 -0.577306 -2.133893 -0.880785 14 1 0 3.430983 -0.847026 2.785430 15 1 0 1.657859 -0.762959 3.173988 16 1 0 2.462490 -1.339006 -0.950685 17 1 0 3.960407 -1.387633 0.071841 18 1 0 1.853235 2.231244 0.452196 19 1 0 1.317898 -1.957428 1.083226 20 1 0 -0.448458 -0.810310 1.741657 21 1 0 -0.135229 1.871306 1.258410 22 1 0 4.311844 0.722553 -0.022295 23 1 0 2.969150 0.916938 -1.229742 24 1 0 1.753724 1.538689 2.789136 25 1 0 3.540938 1.279972 2.621968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.486177 0.000000 3 C 2.514619 2.510466 0.000000 4 C 1.440186 1.443248 2.678531 0.000000 5 C 3.187647 3.419331 3.269065 2.667733 0.000000 6 C 3.546400 3.721391 2.676967 3.297526 1.359545 7 C 2.920431 1.583094 1.441262 2.514903 3.769594 8 C 1.587177 2.970337 1.441387 2.513852 3.443409 9 C 4.100323 3.405190 3.977270 3.084692 1.488561 10 O 4.834570 3.728612 3.917369 3.865918 2.355287 11 C 4.565245 3.896198 3.150541 3.972664 2.304434 12 O 5.482188 4.635620 3.609741 4.957193 3.508916 13 O 4.710269 3.807447 4.956037 3.511772 2.502357 14 H 1.125299 2.846676 3.149859 2.116350 4.289387 15 H 1.118969 3.439511 3.317878 2.131047 3.135714 16 H 3.429425 1.120503 3.241041 2.130998 3.451678 17 H 2.902731 1.125176 3.234786 2.121697 4.483038 18 H 3.432975 3.380865 1.095662 3.550853 3.349893 19 H 2.214685 2.203054 3.558631 1.095883 2.359582 20 H 2.954067 3.812638 3.783804 2.689895 1.089580 21 H 3.696530 4.350747 2.694673 3.854829 2.219262 22 H 3.313977 2.158954 2.117714 3.152203 4.816537 23 H 3.939132 2.217459 2.133426 3.317806 4.050119 24 H 2.227643 3.923380 2.130280 3.245589 3.414324 25 H 2.155597 3.499830 2.122520 3.233259 4.557065 6 7 8 9 10 6 C 0.000000 7 C 3.475565 0.000000 8 C 3.156878 2.484218 0.000000 9 C 2.302803 3.984650 4.488980 0.000000 10 O 2.355292 3.846913 4.819941 1.411064 0.000000 11 C 1.490236 3.506983 4.121164 2.271608 1.410972 12 O 2.505048 3.913563 4.779375 3.401785 2.237947 13 O 3.507253 4.725408 5.389140 1.218956 2.239025 14 H 4.634668 3.311312 2.157487 5.090054 5.802717 15 H 3.665568 3.938921 2.224507 4.254055 5.180042 16 H 3.852662 2.226208 3.922533 2.950339 3.156860 17 H 4.812976 2.153832 3.503560 4.453848 4.795308 18 H 2.348395 2.199300 2.218197 4.059485 3.717111 19 H 3.386123 3.427931 3.401775 2.571725 3.667602 20 H 2.215143 4.363767 3.531817 2.271683 3.385885 21 H 1.089513 3.845614 2.953391 3.373383 3.383047 22 H 4.527654 1.125186 2.843771 5.066211 4.947788 23 H 3.611327 1.119589 3.439195 3.958462 3.449127 24 H 2.988182 3.429233 1.119546 4.700304 5.056554 25 H 4.252143 2.897920 1.124945 5.549177 5.838176 11 12 13 14 15 11 C 0.000000 12 O 1.218684 0.000000 13 O 3.402453 4.441299 0.000000 14 H 5.571656 6.417898 5.582431 0.000000 15 H 4.910975 5.923152 4.828727 1.817144 0.000000 16 H 3.685004 4.403493 3.142784 3.890833 4.241720 17 H 4.993531 5.657014 4.696301 2.817110 3.913471 18 H 2.634030 2.841874 5.170956 4.172412 4.051121 19 H 4.057425 5.169925 2.735009 2.931828 2.431792 20 H 3.374138 4.562607 2.940352 4.017570 2.547624 21 H 2.267853 2.936388 4.562149 4.736980 3.718058 22 H 4.596771 4.889734 5.727135 3.335088 4.412098 23 H 3.167345 3.311644 4.691129 4.409814 4.892277 24 H 4.187465 4.845117 5.691210 2.916307 2.335569 25 H 5.127683 5.663313 6.394035 2.136101 2.832716 16 17 18 19 20 16 H 0.000000 17 H 1.814299 0.000000 18 H 3.884064 4.204892 0.000000 19 H 2.414401 2.886247 4.269632 0.000000 20 H 4.000230 4.749703 4.026357 2.206677 0.000000 21 H 4.683412 5.366829 2.175666 4.098959 2.742755 22 H 2.920966 2.141320 2.923363 4.167515 5.302987 23 H 2.328919 2.826261 2.408647 4.042083 4.846921 24 H 4.771765 4.562510 2.439432 3.914448 3.385944 25 H 4.559161 3.714191 2.908810 4.217866 4.589064 21 22 23 24 25 21 H 0.000000 22 H 4.768259 0.000000 23 H 4.091318 1.816188 0.000000 24 H 2.453956 3.887698 4.244433 0.000000 25 H 3.965245 2.810185 3.910806 1.813563 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388897 -0.812885 0.767867 2 6 0 1.312285 -0.745906 -1.472110 3 6 0 1.435349 1.348592 -0.093569 4 6 0 1.411831 -1.329115 -0.155705 5 6 0 -0.759239 -0.669537 1.247224 6 6 0 -0.787987 0.689700 1.243887 7 6 0 1.416195 0.833436 -1.439483 8 6 0 2.344873 0.770780 0.863769 9 6 0 -1.651688 -1.146761 0.155618 10 8 0 -2.211866 -0.024608 -0.490970 11 6 0 -1.698001 1.124358 0.146732 12 8 0 -2.066983 2.199768 -0.292058 13 8 0 -1.977585 -2.240588 -0.272388 14 1 0 3.430969 -1.036518 0.406796 15 1 0 2.273866 -1.249749 1.791590 16 1 0 0.368193 -1.051133 -1.992739 17 1 0 2.178234 -1.063985 -2.116299 18 1 0 0.732473 2.138627 0.193282 19 1 0 0.724325 -2.130630 0.137328 20 1 0 -0.267279 -1.345785 1.945686 21 1 0 -0.334145 1.396144 1.938152 22 1 0 2.384639 1.061972 -1.964775 23 1 0 0.581980 1.267313 -2.047197 24 1 0 2.098716 1.076110 1.912369 25 1 0 3.404402 1.085094 0.653753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1508899 0.7161101 0.5888312 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0569560905 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008332 0.001397 0.000363 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.691596840142E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 0.000339439 -0.000423724 -0.000323484 2 6 -0.000311059 0.000053808 0.001146869 3 6 0.000248490 0.000454359 -0.000291833 4 6 0.000096094 -0.000063982 -0.000857617 5 6 -0.000000569 0.001653755 0.002110619 6 6 -0.000106485 0.000038330 0.000878546 7 6 -0.000005193 -0.000103723 0.000071334 8 6 -0.000254900 -0.000079134 -0.000321383 9 6 -0.000238118 -0.002057127 -0.003069336 10 8 -0.000005488 -0.000008588 0.002009085 11 6 0.000254181 0.000292597 -0.002496611 12 8 -0.000012402 0.000645869 0.000224941 13 8 -0.000083907 -0.000318810 0.000079963 14 1 -0.000063967 0.000138965 0.000086850 15 1 0.000112109 0.000427003 0.000058570 16 1 -0.000207576 0.000001054 0.000208644 17 1 0.000012842 0.000214316 0.000078001 18 1 0.000001771 -0.000013486 0.000279537 19 1 0.000125305 0.000017138 -0.000133478 20 1 0.000005665 -0.000443897 -0.000092363 21 1 0.000064838 -0.000089568 0.000301551 22 1 -0.000053550 -0.000152558 0.000177036 23 1 -0.000051682 -0.000007896 0.000046981 24 1 0.000075333 0.000064318 -0.000040519 25 1 0.000058829 -0.000239016 -0.000131902 ------------------------------------------------------------------- Cartesian Forces: Max 0.003069336 RMS 0.000699849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528465 RMS 0.000316885 Search for a saddle point. Step number 67 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 46 49 50 51 52 55 56 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01956 0.00015 0.00180 0.00231 0.00479 Eigenvalues --- 0.00703 0.01062 0.01190 0.01371 0.01773 Eigenvalues --- 0.02107 0.02543 0.02684 0.03095 0.03348 Eigenvalues --- 0.03387 0.03701 0.03743 0.03955 0.04071 Eigenvalues --- 0.04096 0.04202 0.04298 0.04501 0.04942 Eigenvalues --- 0.05316 0.05544 0.05815 0.06551 0.06778 Eigenvalues --- 0.07172 0.07559 0.07681 0.08451 0.09271 Eigenvalues --- 0.09443 0.11209 0.11687 0.13204 0.15237 Eigenvalues --- 0.15789 0.16342 0.18867 0.23154 0.27942 Eigenvalues --- 0.31516 0.34897 0.35487 0.36369 0.36882 Eigenvalues --- 0.37477 0.37651 0.37680 0.38041 0.38054 Eigenvalues --- 0.38348 0.39476 0.39809 0.40703 0.42731 Eigenvalues --- 0.43606 0.44648 0.45868 0.50000 0.51485 Eigenvalues --- 0.70906 0.94505 1.29167 1.32091 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 0.55306 0.54287 0.17918 0.16640 -0.15539 D27 D3 A24 D21 D62 1 -0.14558 0.14094 -0.13566 -0.13426 -0.13070 RFO step: Lambda0=5.499392496D-07 Lambda=-1.32819941D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03405015 RMS(Int)= 0.00059163 Iteration 2 RMS(Cart)= 0.00073386 RMS(Int)= 0.00015106 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00015106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72156 -0.00007 0.00000 0.00080 0.00080 2.72236 R2 2.99933 -0.00015 0.00000 0.00042 0.00041 2.99974 R3 2.12651 -0.00006 0.00000 -0.00029 -0.00029 2.12622 R4 2.11454 -0.00012 0.00000 0.00005 0.00005 2.11460 R5 2.72734 -0.00121 0.00000 -0.00340 -0.00340 2.72395 R6 2.99161 -0.00011 0.00000 0.00129 0.00130 2.99291 R7 2.11744 -0.00009 0.00000 -0.00071 -0.00071 2.11673 R8 2.12627 -0.00007 0.00000 -0.00006 -0.00006 2.12622 R9 5.05873 0.00012 0.00000 -0.00534 -0.00535 5.05338 R10 2.72359 -0.00035 0.00000 -0.00049 -0.00048 2.72311 R11 2.72383 -0.00048 0.00000 -0.00085 -0.00086 2.72296 R12 2.07050 -0.00010 0.00000 -0.00015 -0.00015 2.07035 R13 5.04129 0.00001 0.00000 -0.00453 -0.00451 5.03677 R14 2.07092 -0.00010 0.00000 -0.00059 -0.00059 2.07033 R15 2.56917 0.00050 0.00000 -0.00075 -0.00076 2.56840 R16 2.81297 0.00253 0.00000 0.00786 0.00786 2.82083 R17 2.05901 0.00013 0.00000 0.00009 0.00009 2.05910 R18 2.81614 0.00136 0.00000 0.00390 0.00388 2.82002 R19 2.05888 0.00013 0.00000 0.00026 0.00026 2.05914 R20 2.12629 -0.00004 0.00000 -0.00013 -0.00013 2.12616 R21 2.11572 -0.00004 0.00000 0.00022 0.00022 2.11594 R22 2.11563 -0.00005 0.00000 -0.00047 -0.00047 2.11516 R23 2.12584 -0.00005 0.00000 0.00014 0.00014 2.12598 R24 2.66652 -0.00034 0.00000 -0.00204 -0.00202 2.66450 R25 2.30349 0.00029 0.00000 -0.00046 -0.00046 2.30304 R26 2.66635 0.00015 0.00000 -0.00173 -0.00172 2.66463 R27 2.30298 0.00037 0.00000 -0.00004 -0.00004 2.30294 A1 1.95798 -0.00003 0.00000 0.00220 0.00156 1.95954 A2 1.92970 0.00009 0.00000 0.00144 0.00157 1.93128 A3 1.95737 0.00027 0.00000 0.00125 0.00145 1.95882 A4 1.81663 -0.00008 0.00000 -0.00218 -0.00199 1.81464 A5 1.90861 -0.00026 0.00000 -0.00210 -0.00190 1.90671 A6 1.88722 -0.00003 0.00000 -0.00097 -0.00107 1.88615 A7 1.96039 0.00042 0.00000 0.00287 0.00208 1.96247 A8 1.95179 -0.00030 0.00000 0.00028 0.00048 1.95227 A9 1.93359 -0.00003 0.00000 -0.00153 -0.00131 1.93228 A10 1.91414 -0.00005 0.00000 -0.00391 -0.00362 1.91052 A11 1.81657 -0.00022 0.00000 -0.00131 -0.00109 1.81548 A12 1.88118 0.00017 0.00000 0.00351 0.00339 1.88457 A13 1.94717 -0.00009 0.00000 -0.01544 -0.01553 1.93164 A14 1.66451 0.00013 0.00000 0.01157 0.01159 1.67610 A15 1.06314 0.00004 0.00000 0.00541 0.00557 1.06872 A16 2.07755 -0.00029 0.00000 -0.00039 -0.00056 2.07699 A17 2.08713 0.00027 0.00000 0.00335 0.00349 2.09061 A18 2.11760 0.00002 0.00000 -0.00282 -0.00279 2.11481 A19 2.07930 -0.00031 0.00000 -0.00289 -0.00309 2.07621 A20 1.69739 0.00020 0.00000 -0.00484 -0.00477 1.69262 A21 2.11332 0.00028 0.00000 0.00293 0.00301 2.11634 A22 1.90036 -0.00001 0.00000 0.01171 0.01157 1.91193 A23 2.08998 0.00003 0.00000 0.00002 0.00013 2.09011 A24 1.08111 -0.00003 0.00000 -0.00381 -0.00372 1.07740 A25 1.83704 -0.00012 0.00000 -0.00612 -0.00639 1.83065 A26 1.59380 0.00003 0.00000 0.01386 0.01401 1.60781 A27 1.38596 -0.00001 0.00000 -0.00763 -0.00748 1.37847 A28 1.88183 0.00010 0.00000 0.00028 0.00026 1.88210 A29 2.25445 0.00014 0.00000 0.00579 0.00577 2.26022 A30 2.14339 -0.00023 0.00000 -0.00600 -0.00596 2.13743 A31 1.80261 0.00003 0.00000 0.00892 0.00865 1.81126 A32 1.63840 -0.00005 0.00000 -0.01404 -0.01393 1.62446 A33 1.38249 0.00000 0.00000 0.00053 0.00068 1.38317 A34 1.88212 0.00007 0.00000 0.00046 0.00049 1.88261 A35 2.26254 -0.00013 0.00000 -0.00242 -0.00243 2.26011 A36 2.13459 0.00007 0.00000 0.00231 0.00229 2.13688 A37 1.95703 -0.00010 0.00000 0.00346 0.00266 1.95970 A38 1.82296 -0.00008 0.00000 -0.00440 -0.00414 1.81882 A39 1.90342 0.00007 0.00000 0.00242 0.00268 1.90609 A40 1.93043 0.00004 0.00000 0.00018 0.00034 1.93076 A41 1.95873 0.00001 0.00000 -0.00282 -0.00256 1.95617 A42 1.88514 0.00006 0.00000 0.00105 0.00093 1.88608 A43 1.95774 0.00021 0.00000 0.00310 0.00245 1.96018 A44 1.91221 -0.00002 0.00000 -0.00226 -0.00202 1.91018 A45 1.81459 -0.00016 0.00000 -0.00121 -0.00102 1.81356 A46 1.95414 -0.00007 0.00000 0.00056 0.00074 1.95488 A47 1.93726 -0.00007 0.00000 -0.00249 -0.00231 1.93494 A48 1.88152 0.00009 0.00000 0.00213 0.00203 1.88355 A49 1.89556 -0.00101 0.00000 -0.00364 -0.00364 1.89193 A50 2.35388 0.00031 0.00000 0.00011 0.00011 2.35398 A51 2.03374 0.00070 0.00000 0.00353 0.00353 2.03727 A52 1.87119 0.00145 0.00000 0.00497 0.00498 1.87617 A53 1.89403 -0.00061 0.00000 -0.00207 -0.00209 1.89194 A54 2.35654 -0.00035 0.00000 -0.00252 -0.00251 2.35403 A55 2.03262 0.00095 0.00000 0.00459 0.00460 2.03721 D1 0.84994 -0.00001 0.00000 -0.02816 -0.02827 0.82167 D2 -1.18140 0.00000 0.00000 -0.03791 -0.03781 -1.21921 D3 -2.25506 -0.00004 0.00000 -0.02989 -0.02988 -2.28494 D4 -1.16943 0.00005 0.00000 -0.02771 -0.02775 -1.19718 D5 3.08241 0.00006 0.00000 -0.03745 -0.03730 3.04512 D6 2.00875 0.00002 0.00000 -0.02943 -0.02936 1.97939 D7 3.00600 -0.00017 0.00000 -0.02833 -0.02848 2.97752 D8 0.97466 -0.00016 0.00000 -0.03807 -0.03802 0.93664 D9 -0.09900 -0.00019 0.00000 -0.03005 -0.03009 -0.12909 D10 -0.10477 -0.00002 0.00000 0.05987 0.05990 -0.04486 D11 2.07669 0.00004 0.00000 0.06114 0.06111 2.13780 D12 -2.19923 0.00005 0.00000 0.06198 0.06203 -2.13720 D13 1.98203 0.00003 0.00000 0.06140 0.06138 2.04341 D14 -2.11971 0.00009 0.00000 0.06267 0.06259 -2.05712 D15 -0.11244 0.00010 0.00000 0.06351 0.06351 -0.04893 D16 -2.28790 -0.00016 0.00000 0.05825 0.05831 -2.22959 D17 -0.10645 -0.00010 0.00000 0.05952 0.05952 -0.04693 D18 1.90082 -0.00009 0.00000 0.06035 0.06044 1.96126 D19 -0.73343 -0.00006 0.00000 -0.04090 -0.04079 -0.77422 D20 1.18792 0.00000 0.00000 -0.04032 -0.04035 1.14757 D21 2.37208 -0.00003 0.00000 -0.03914 -0.03914 2.33293 D22 -2.89436 -0.00008 0.00000 -0.03812 -0.03795 -2.93232 D23 -0.97301 -0.00002 0.00000 -0.03754 -0.03751 -1.01053 D24 0.21114 -0.00005 0.00000 -0.03636 -0.03631 0.17483 D25 1.28983 -0.00008 0.00000 -0.04172 -0.04170 1.24814 D26 -3.07200 -0.00002 0.00000 -0.04114 -0.04125 -3.11326 D27 -1.88785 -0.00005 0.00000 -0.03996 -0.04005 -1.92790 D28 -0.11428 0.00006 0.00000 0.06884 0.06891 -0.04537 D29 1.97677 0.00000 0.00000 0.06818 0.06817 2.04494 D30 -2.29465 0.00007 0.00000 0.06826 0.06835 -2.22631 D31 2.06749 -0.00006 0.00000 0.06834 0.06832 2.13580 D32 -2.12465 -0.00012 0.00000 0.06768 0.06758 -2.05707 D33 -0.11289 -0.00006 0.00000 0.06776 0.06776 -0.04513 D34 -2.20696 0.00000 0.00000 0.06998 0.07006 -2.13690 D35 -0.11591 -0.00006 0.00000 0.06931 0.06932 -0.04659 D36 1.89585 0.00001 0.00000 0.06939 0.06950 1.96535 D37 1.06414 -0.00020 0.00000 -0.02151 -0.02171 1.04243 D38 -0.84449 -0.00026 0.00000 -0.01953 -0.01966 -0.86415 D39 -2.97667 -0.00034 0.00000 -0.02442 -0.02456 -3.00123 D40 -1.10263 0.00009 0.00000 -0.02144 -0.02133 -1.12396 D41 -3.01126 0.00003 0.00000 -0.01946 -0.01927 -3.03053 D42 1.13975 -0.00005 0.00000 -0.02435 -0.02417 1.11557 D43 3.03297 0.00016 0.00000 -0.00982 -0.00988 3.02308 D44 1.12434 0.00010 0.00000 -0.00783 -0.00783 1.11651 D45 -1.00784 0.00002 0.00000 -0.01272 -0.01273 -1.02057 D46 -1.05057 -0.00001 0.00000 -0.04127 -0.04119 -1.09177 D47 -3.07769 0.00013 0.00000 -0.03806 -0.03791 -3.11560 D48 1.09895 0.00002 0.00000 -0.03760 -0.03759 1.06136 D49 0.86126 -0.00009 0.00000 -0.03774 -0.03781 0.82345 D50 -1.16586 0.00005 0.00000 -0.03452 -0.03452 -1.20038 D51 3.01079 -0.00006 0.00000 -0.03407 -0.03421 2.97658 D52 -2.23513 -0.00007 0.00000 -0.04125 -0.04122 -2.27635 D53 2.02094 0.00007 0.00000 -0.03804 -0.03793 1.98301 D54 -0.08560 -0.00004 0.00000 -0.03758 -0.03762 -0.12322 D55 1.32128 -0.00008 0.00000 -0.04232 -0.04237 1.27891 D56 -0.83689 -0.00017 0.00000 -0.04211 -0.04212 -0.87900 D57 -2.94043 -0.00019 0.00000 -0.04348 -0.04361 -2.98403 D58 -0.74381 0.00006 0.00000 -0.03130 -0.03118 -0.77499 D59 -2.90197 -0.00003 0.00000 -0.03109 -0.03093 -2.93290 D60 1.27767 -0.00005 0.00000 -0.03246 -0.03242 1.24525 D61 2.35176 0.00004 0.00000 -0.02756 -0.02756 2.32421 D62 0.19360 -0.00005 0.00000 -0.02735 -0.02730 0.16629 D63 -1.90994 -0.00007 0.00000 -0.02872 -0.02879 -1.93874 D64 1.16742 -0.00019 0.00000 -0.02451 -0.02455 1.14287 D65 3.06773 -0.00009 0.00000 -0.02084 -0.02094 3.04679 D66 -1.06583 -0.00033 0.00000 -0.02914 -0.02929 -1.09511 D67 -1.00048 0.00007 0.00000 -0.02336 -0.02313 -1.02361 D68 0.89983 0.00017 0.00000 -0.01969 -0.01952 0.88031 D69 3.04946 -0.00007 0.00000 -0.02798 -0.02787 3.02159 D70 -2.99584 0.00004 0.00000 -0.01783 -0.01777 -3.01362 D71 -1.09553 0.00014 0.00000 -0.01416 -0.01416 -1.10969 D72 1.05410 -0.00011 0.00000 -0.02246 -0.02251 1.03159 D73 -0.03889 0.00005 0.00000 0.02646 0.02650 -0.01239 D74 1.68133 0.00002 0.00000 0.01452 0.01458 1.69591 D75 -1.55544 0.00005 0.00000 0.01895 0.01905 -1.53639 D76 -1.72265 0.00003 0.00000 0.01337 0.01336 -1.70929 D77 -0.00242 0.00000 0.00000 0.00143 0.00143 -0.00099 D78 3.04400 0.00003 0.00000 0.00586 0.00590 3.04990 D79 1.50836 -0.00002 0.00000 0.01295 0.01289 1.52125 D80 -3.05460 -0.00004 0.00000 0.00101 0.00096 -3.05364 D81 -0.00818 -0.00002 0.00000 0.00544 0.00543 -0.00275 D82 -1.86129 0.00008 0.00000 0.00058 0.00075 -1.86055 D83 1.27704 0.00008 0.00000 0.00192 0.00206 1.27910 D84 -0.00271 -0.00002 0.00000 -0.00112 -0.00115 -0.00386 D85 3.13563 -0.00002 0.00000 0.00022 0.00016 3.13579 D86 3.05643 0.00004 0.00000 -0.00003 -0.00002 3.05641 D87 -0.08842 0.00005 0.00000 0.00131 0.00129 -0.08713 D88 1.84442 0.00004 0.00000 0.00331 0.00311 1.84753 D89 -1.29301 -0.00003 0.00000 0.00179 0.00163 -1.29137 D90 0.00678 0.00002 0.00000 -0.00129 -0.00126 0.00553 D91 -3.13064 -0.00005 0.00000 -0.00281 -0.00274 -3.13338 D92 -3.04811 0.00001 0.00000 -0.00502 -0.00504 -3.05315 D93 0.09765 -0.00006 0.00000 -0.00654 -0.00652 0.09113 D94 0.00689 0.00004 0.00000 0.00031 0.00037 0.00726 D95 -3.13212 0.00004 0.00000 -0.00074 -0.00067 -3.13279 D96 -0.00834 -0.00004 0.00000 0.00054 0.00048 -0.00785 D97 3.12996 0.00002 0.00000 0.00173 0.00164 3.13161 Item Value Threshold Converged? Maximum Force 0.002528 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.146040 0.001800 NO RMS Displacement 0.034042 0.001200 NO Predicted change in Energy=-7.502820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402667 -0.536360 2.394323 2 6 0 2.950487 -0.947786 0.007993 3 6 0 2.471037 1.394566 0.782002 4 6 0 2.140094 -1.238453 1.164089 5 6 0 -0.327660 -0.307405 0.780148 6 6 0 -0.169001 1.025869 0.569263 7 6 0 3.175364 0.606432 -0.197419 8 6 0 2.563736 1.027142 2.172214 9 6 0 -0.430731 -0.972006 -0.552477 10 8 0 -0.332246 0.017512 -1.552098 11 6 0 -0.163838 1.258810 -0.904727 12 8 0 -0.048869 2.238771 -1.619992 13 8 0 -0.571844 -2.121708 -0.931339 14 1 0 3.391458 -0.852365 2.828356 15 1 0 1.611280 -0.720013 3.163826 16 1 0 2.517746 -1.388996 -0.926219 17 1 0 3.989864 -1.358866 0.137071 18 1 0 1.845896 2.233835 0.457764 19 1 0 1.319606 -1.960175 1.085411 20 1 0 -0.453406 -0.850948 1.716119 21 1 0 -0.135238 1.842338 1.290080 22 1 0 4.287147 0.741290 -0.089520 23 1 0 2.891870 0.884532 -1.244334 24 1 0 1.814819 1.571915 2.800840 25 1 0 3.587724 1.254040 2.579196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482730 0.000000 3 C 2.516491 2.513081 0.000000 4 C 1.440609 1.441451 2.681100 0.000000 5 C 3.180041 3.428200 3.275578 2.665346 0.000000 6 C 3.519216 3.733838 2.674135 3.288296 1.359141 7 C 2.936011 1.583780 1.441006 2.515768 3.749922 8 C 1.587393 2.955295 1.440931 2.515693 3.475491 9 C 4.111150 3.427440 3.975142 3.102697 1.492719 10 O 4.833297 3.760588 3.899064 3.881698 2.354775 11 C 4.548990 3.924429 3.131461 3.977992 2.306225 12 O 5.461328 4.669113 3.582204 4.963240 3.510187 13 O 4.735089 3.829785 4.955689 3.539148 2.506095 14 H 1.125145 2.856223 3.175443 2.117726 4.280651 15 H 1.118998 3.435788 3.299047 2.132457 3.100266 16 H 3.430194 1.120126 3.266254 2.129476 3.489679 17 H 2.879392 1.125146 3.210009 2.119178 4.490003 18 H 3.425527 3.397812 1.095583 3.555591 3.359491 19 H 2.216646 2.201257 3.559795 1.095570 2.353364 20 H 2.952300 3.809666 3.803586 2.679764 1.089629 21 H 3.649454 4.353187 2.692826 3.832007 2.217758 22 H 3.369441 2.156188 2.117682 3.178168 4.811707 23 H 3.936760 2.220169 2.131495 3.297382 3.985550 24 H 2.226127 3.929202 2.130207 3.268474 3.493601 25 H 2.155011 3.444589 2.120529 3.211025 4.583112 6 7 8 9 10 6 C 0.000000 7 C 3.456662 0.000000 8 C 3.168171 2.483193 0.000000 9 C 2.306145 3.952398 4.515237 0.000000 10 O 2.354485 3.805958 4.824579 1.409995 0.000000 11 C 1.492292 3.475076 4.118361 2.274171 1.410061 12 O 2.505674 3.883803 4.761783 3.405069 2.240291 13 O 3.510175 4.692863 5.420255 1.218714 2.240315 14 H 4.616074 3.366022 2.155967 5.104260 5.814726 15 H 3.598509 3.937485 2.223290 4.247848 5.153753 16 H 3.909814 2.223813 3.929392 3.001179 3.239204 17 H 4.813513 2.153529 3.445095 4.490746 4.840284 18 H 2.351898 2.201179 2.216019 4.059684 3.700802 19 H 3.376214 3.417157 3.413659 2.592843 3.687318 20 H 2.217793 4.353568 3.583070 2.271937 3.383806 21 H 1.089651 3.834085 2.954178 3.376813 3.383309 22 H 4.513561 1.125117 2.857848 5.040643 4.899161 23 H 3.560623 1.119705 3.435230 3.868471 3.352815 24 H 3.035399 3.431151 1.119296 4.770614 5.096481 25 H 4.266718 2.880803 1.125019 5.559733 5.827757 11 12 13 14 15 11 C 0.000000 12 O 1.218665 0.000000 13 O 3.405155 4.445393 0.000000 14 H 5.570736 6.417069 5.608414 0.000000 15 H 4.860032 5.864760 4.847799 1.816340 0.000000 16 H 3.768584 4.497724 3.175289 3.892066 4.242368 17 H 5.019045 5.686970 4.746853 2.803150 3.902184 18 H 2.616503 2.811980 5.171637 4.187254 4.012858 19 H 4.064865 5.179100 2.769650 2.925349 2.437803 20 H 3.376946 4.565046 2.939029 4.002505 2.525059 21 H 2.271234 2.938221 4.564974 4.697372 3.623105 22 H 4.554520 4.835889 5.702211 3.443254 4.458692 23 H 3.097218 3.259298 4.597038 4.455693 4.862751 24 H 4.212404 4.843737 5.767857 2.892003 2.329403 25 H 5.119761 5.641603 6.404806 2.130152 2.853947 16 17 18 19 20 16 H 0.000000 17 H 1.816212 0.000000 18 H 3.935948 4.196062 0.000000 19 H 2.410070 2.896756 4.273247 0.000000 20 H 4.012379 4.742786 4.047978 2.184434 0.000000 21 H 4.731999 5.347298 2.184242 4.076465 2.745274 22 H 2.892916 2.133161 2.913231 4.181468 5.316803 23 H 2.325961 2.854243 2.410770 3.999010 4.792393 24 H 4.811659 4.518402 2.434976 3.957725 3.491665 25 H 4.518675 3.599023 2.914521 4.207960 4.637521 21 22 23 24 25 21 H 0.000000 22 H 4.761627 0.000000 23 H 4.062515 1.816841 0.000000 24 H 2.481581 3.893138 4.242165 0.000000 25 H 3.983511 2.806091 3.903860 1.814763 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382341 -0.793131 0.796794 2 6 0 1.340696 -0.780255 -1.456816 3 6 0 1.424289 1.345840 -0.119540 4 6 0 1.420803 -1.335242 -0.128903 5 6 0 -0.763269 -0.672747 1.247686 6 6 0 -0.779279 0.686295 1.244384 7 6 0 1.378404 0.803072 -1.453630 8 6 0 2.359506 0.793801 0.827510 9 6 0 -1.663045 -1.143251 0.153501 10 8 0 -2.211332 -0.013903 -0.488402 11 6 0 -1.688338 1.130772 0.147576 12 8 0 -2.047788 2.211273 -0.286539 13 8 0 -1.999287 -2.233838 -0.274079 14 1 0 3.430258 -1.043503 0.472546 15 1 0 2.237542 -1.184279 1.835154 16 1 0 0.426417 -1.130746 -2.000813 17 1 0 2.240563 -1.073108 -2.065445 18 1 0 0.726009 2.139004 0.169594 19 1 0 0.732899 -2.134237 0.168867 20 1 0 -0.279213 -1.358510 1.942459 21 1 0 -0.313408 1.386545 1.937171 22 1 0 2.317856 1.058119 -2.017784 23 1 0 0.506174 1.193563 -2.037129 24 1 0 2.155346 1.143397 1.871026 25 1 0 3.414157 1.084573 0.565155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1502975 0.7163876 0.5883265 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0108988756 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004839 -0.000664 0.000826 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.698606797710E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 0.000000848 -0.000087156 -0.000140697 2 6 0.000121039 0.000014137 -0.000095943 3 6 -0.000016829 0.000024656 0.000115250 4 6 0.000003539 0.000241517 0.000215371 5 6 -0.000092638 -0.000171496 -0.000262896 6 6 0.000051803 -0.000051862 0.000003458 7 6 -0.000040885 -0.000063293 0.000020324 8 6 -0.000036229 0.000040823 -0.000070093 9 6 -0.000008087 0.000213971 0.000267597 10 8 -0.000041925 -0.000087158 -0.000203244 11 6 0.000076966 -0.000023481 0.000203298 12 8 -0.000027644 0.000006076 0.000011093 13 8 0.000015592 0.000021656 0.000011179 14 1 -0.000036419 -0.000028351 0.000055666 15 1 0.000031048 -0.000017747 -0.000035915 16 1 0.000022920 -0.000005987 -0.000019067 17 1 0.000001930 -0.000036067 -0.000018164 18 1 -0.000035217 -0.000033880 -0.000053453 19 1 0.000017535 -0.000024897 0.000025325 20 1 -0.000129425 0.000057139 0.000003161 21 1 -0.000020555 -0.000022053 -0.000005039 22 1 0.000012051 0.000008741 0.000003970 23 1 0.000055360 0.000021344 -0.000017647 24 1 0.000053153 0.000015636 0.000052886 25 1 0.000022071 -0.000012268 -0.000066421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267597 RMS 0.000086996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237491 RMS 0.000040317 Search for a saddle point. Step number 68 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 45 46 50 51 52 54 56 57 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01951 0.00008 0.00169 0.00219 0.00455 Eigenvalues --- 0.00789 0.01026 0.01194 0.01364 0.01773 Eigenvalues --- 0.02093 0.02522 0.02681 0.03085 0.03345 Eigenvalues --- 0.03382 0.03696 0.03739 0.03954 0.04072 Eigenvalues --- 0.04094 0.04205 0.04306 0.04480 0.04943 Eigenvalues --- 0.05318 0.05544 0.05780 0.06545 0.06772 Eigenvalues --- 0.07164 0.07531 0.07684 0.08449 0.09263 Eigenvalues --- 0.09445 0.11206 0.11707 0.13218 0.15269 Eigenvalues --- 0.15797 0.16397 0.18532 0.23106 0.27956 Eigenvalues --- 0.31523 0.34999 0.35454 0.36359 0.36890 Eigenvalues --- 0.37475 0.37647 0.37674 0.38041 0.38054 Eigenvalues --- 0.38346 0.39484 0.39811 0.40705 0.42735 Eigenvalues --- 0.43638 0.44741 0.45865 0.50008 0.51485 Eigenvalues --- 0.70898 0.94168 1.29168 1.32091 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 0.56231 0.54582 0.18031 0.16574 -0.16281 D27 D3 A24 D62 D21 1 -0.14445 0.14110 -0.13908 -0.13714 -0.13347 RFO step: Lambda0=3.569331490D-07 Lambda=-2.55669183D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03821115 RMS(Int)= 0.00085098 Iteration 2 RMS(Cart)= 0.00103153 RMS(Int)= 0.00023021 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00023021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72236 -0.00016 0.00000 -0.00091 -0.00088 2.72148 R2 2.99974 0.00001 0.00000 -0.00014 -0.00011 2.99963 R3 2.12622 0.00000 0.00000 0.00006 0.00006 2.12628 R4 2.11460 -0.00004 0.00000 0.00034 0.00034 2.11494 R5 2.72395 0.00014 0.00000 0.00020 0.00019 2.72414 R6 2.99291 -0.00005 0.00000 0.00056 0.00056 2.99347 R7 2.11673 0.00001 0.00000 -0.00081 -0.00081 2.11592 R8 2.12622 0.00001 0.00000 0.00011 0.00011 2.12633 R9 5.05338 0.00002 0.00000 -0.00626 -0.00628 5.04711 R10 2.72311 0.00003 0.00000 0.00141 0.00141 2.72452 R11 2.72296 -0.00008 0.00000 -0.00157 -0.00158 2.72139 R12 2.07035 0.00001 0.00000 0.00016 0.00016 2.07052 R13 5.03677 0.00014 0.00000 -0.00339 -0.00339 5.03338 R14 2.07033 0.00000 0.00000 0.00023 0.00023 2.07055 R15 2.56840 -0.00008 0.00000 0.00079 0.00073 2.56914 R16 2.82083 -0.00024 0.00000 -0.00339 -0.00339 2.81743 R17 2.05910 -0.00001 0.00000 0.00001 0.00001 2.05911 R18 2.82002 -0.00012 0.00000 -0.00151 -0.00152 2.81850 R19 2.05914 -0.00002 0.00000 -0.00009 -0.00009 2.05906 R20 2.12616 0.00001 0.00000 0.00012 0.00012 2.12629 R21 2.11594 0.00001 0.00000 0.00065 0.00065 2.11658 R22 2.11516 0.00000 0.00000 -0.00053 -0.00053 2.11464 R23 2.12598 -0.00001 0.00000 0.00007 0.00007 2.12605 R24 2.66450 0.00003 0.00000 0.00102 0.00104 2.66554 R25 2.30304 -0.00003 0.00000 0.00007 0.00007 2.30311 R26 2.66463 0.00007 0.00000 0.00054 0.00056 2.66518 R27 2.30294 0.00000 0.00000 0.00014 0.00014 2.30308 A1 1.95954 0.00000 0.00000 0.00216 0.00106 1.96061 A2 1.93128 -0.00001 0.00000 0.00119 0.00146 1.93274 A3 1.95882 0.00000 0.00000 -0.00350 -0.00319 1.95563 A4 1.81464 0.00002 0.00000 -0.00149 -0.00122 1.81342 A5 1.90671 0.00000 0.00000 0.00373 0.00416 1.91087 A6 1.88615 -0.00002 0.00000 -0.00202 -0.00218 1.88397 A7 1.96247 -0.00005 0.00000 -0.00219 -0.00337 1.95910 A8 1.95227 0.00003 0.00000 0.00455 0.00491 1.95718 A9 1.93228 0.00000 0.00000 -0.00257 -0.00231 1.92998 A10 1.91052 0.00000 0.00000 -0.00385 -0.00340 1.90711 A11 1.81548 0.00004 0.00000 0.00315 0.00346 1.81894 A12 1.88457 -0.00002 0.00000 0.00082 0.00065 1.88522 A13 1.93164 0.00002 0.00000 -0.01952 -0.01959 1.91205 A14 1.67610 0.00000 0.00000 0.01764 0.01771 1.69381 A15 1.06872 -0.00001 0.00000 -0.00054 -0.00051 1.06821 A16 2.07699 -0.00001 0.00000 0.00146 0.00114 2.07812 A17 2.09061 -0.00001 0.00000 -0.00328 -0.00315 2.08747 A18 2.11481 0.00002 0.00000 0.00179 0.00197 2.11679 A19 2.07621 0.00000 0.00000 0.00106 0.00071 2.07691 A20 1.69262 0.00003 0.00000 -0.01375 -0.01369 1.67893 A21 2.11634 0.00000 0.00000 -0.00120 -0.00101 2.11533 A22 1.91193 0.00003 0.00000 0.01848 0.01844 1.93037 A23 2.09011 0.00000 0.00000 0.00027 0.00042 2.09054 A24 1.07740 -0.00002 0.00000 -0.00073 -0.00068 1.07671 A25 1.83065 -0.00007 0.00000 -0.00751 -0.00774 1.82291 A26 1.60781 0.00001 0.00000 0.01007 0.01018 1.61799 A27 1.37847 0.00008 0.00000 0.00446 0.00454 1.38301 A28 1.88210 0.00001 0.00000 -0.00066 -0.00065 1.88145 A29 2.26022 -0.00004 0.00000 -0.00265 -0.00265 2.25757 A30 2.13743 0.00002 0.00000 0.00273 0.00270 2.14012 A31 1.81126 0.00006 0.00000 0.00750 0.00726 1.81852 A32 1.62446 -0.00003 0.00000 -0.01105 -0.01094 1.61352 A33 1.38317 -0.00001 0.00000 0.00405 0.00414 1.38731 A34 1.88261 0.00000 0.00000 -0.00004 -0.00002 1.88259 A35 2.26011 0.00000 0.00000 -0.00006 -0.00010 2.26001 A36 2.13688 0.00000 0.00000 -0.00006 -0.00004 2.13684 A37 1.95970 0.00000 0.00000 0.00258 0.00140 1.96109 A38 1.81882 0.00001 0.00000 -0.00258 -0.00229 1.81654 A39 1.90609 0.00000 0.00000 0.00394 0.00441 1.91050 A40 1.93076 -0.00001 0.00000 0.00139 0.00169 1.93245 A41 1.95617 0.00001 0.00000 -0.00301 -0.00269 1.95348 A42 1.88608 -0.00002 0.00000 -0.00240 -0.00257 1.88350 A43 1.96018 0.00000 0.00000 -0.00098 -0.00211 1.95807 A44 1.91018 -0.00002 0.00000 -0.00340 -0.00296 1.90722 A45 1.81356 0.00003 0.00000 0.00219 0.00248 1.81604 A46 1.95488 0.00003 0.00000 0.00313 0.00347 1.95835 A47 1.93494 -0.00004 0.00000 -0.00272 -0.00246 1.93248 A48 1.88355 0.00000 0.00000 0.00174 0.00157 1.88512 A49 1.89193 0.00010 0.00000 0.00211 0.00209 1.89402 A50 2.35398 -0.00006 0.00000 -0.00148 -0.00147 2.35251 A51 2.03727 -0.00005 0.00000 -0.00063 -0.00062 2.03666 A52 1.87617 -0.00016 0.00000 -0.00245 -0.00244 1.87373 A53 1.89194 0.00004 0.00000 0.00104 0.00102 1.89296 A54 2.35403 -0.00003 0.00000 -0.00044 -0.00043 2.35360 A55 2.03721 -0.00001 0.00000 -0.00060 -0.00059 2.03663 D1 0.82167 0.00004 0.00000 -0.03996 -0.04016 0.78151 D2 -1.21921 -0.00001 0.00000 -0.05351 -0.05354 -1.27275 D3 -2.28494 -0.00001 0.00000 -0.04427 -0.04431 -2.32925 D4 -1.19718 0.00001 0.00000 -0.04019 -0.04023 -1.23741 D5 3.04512 -0.00004 0.00000 -0.05374 -0.05360 2.99152 D6 1.97939 -0.00003 0.00000 -0.04450 -0.04438 1.93501 D7 2.97752 0.00005 0.00000 -0.03606 -0.03629 2.94123 D8 0.93664 0.00000 0.00000 -0.04961 -0.04967 0.88697 D9 -0.12909 0.00000 0.00000 -0.04037 -0.04044 -0.16953 D10 -0.04486 0.00000 0.00000 0.08051 0.08049 0.03562 D11 2.13780 0.00002 0.00000 0.08132 0.08126 2.21906 D12 -2.13720 0.00003 0.00000 0.08293 0.08302 -2.05419 D13 2.04341 0.00001 0.00000 0.08214 0.08204 2.12544 D14 -2.05712 0.00003 0.00000 0.08296 0.08281 -1.97431 D15 -0.04893 0.00004 0.00000 0.08457 0.08457 0.03564 D16 -2.22959 0.00000 0.00000 0.08071 0.08075 -2.14884 D17 -0.04693 0.00002 0.00000 0.08153 0.08152 0.03460 D18 1.96126 0.00003 0.00000 0.08314 0.08328 2.04454 D19 -0.77422 -0.00004 0.00000 -0.04702 -0.04684 -0.82105 D20 1.14757 0.00001 0.00000 -0.05073 -0.05071 1.09686 D21 2.33293 0.00000 0.00000 -0.04281 -0.04278 2.29016 D22 -2.93232 -0.00003 0.00000 -0.04375 -0.04353 -2.97585 D23 -1.01053 0.00002 0.00000 -0.04747 -0.04741 -1.05793 D24 0.17483 0.00001 0.00000 -0.03954 -0.03947 0.13536 D25 1.24814 -0.00003 0.00000 -0.04610 -0.04608 1.20206 D26 -3.11326 0.00003 0.00000 -0.04981 -0.04996 3.11997 D27 -1.92790 0.00002 0.00000 -0.04188 -0.04202 -1.96992 D28 -0.04537 0.00000 0.00000 0.08380 0.08376 0.03839 D29 2.04494 0.00000 0.00000 0.08523 0.08511 2.13005 D30 -2.22631 -0.00002 0.00000 0.08292 0.08295 -2.14335 D31 2.13580 0.00001 0.00000 0.08524 0.08517 2.22097 D32 -2.05707 0.00001 0.00000 0.08667 0.08652 -1.97055 D33 -0.04513 -0.00001 0.00000 0.08437 0.08436 0.03923 D34 -2.13690 0.00000 0.00000 0.08608 0.08616 -2.05074 D35 -0.04659 0.00000 0.00000 0.08751 0.08751 0.04092 D36 1.96535 -0.00002 0.00000 0.08521 0.08535 2.05071 D37 1.04243 0.00000 0.00000 -0.01060 -0.01090 1.03152 D38 -0.86415 0.00000 0.00000 -0.00855 -0.00881 -0.87296 D39 -3.00123 0.00000 0.00000 -0.01036 -0.01062 -3.01184 D40 -1.12396 0.00000 0.00000 -0.01407 -0.01383 -1.13778 D41 -3.03053 0.00001 0.00000 -0.01202 -0.01173 -3.04227 D42 1.11557 0.00000 0.00000 -0.01384 -0.01354 1.10204 D43 3.02308 -0.00002 0.00000 -0.00599 -0.00600 3.01708 D44 1.11651 -0.00002 0.00000 -0.00394 -0.00391 1.11260 D45 -1.02057 -0.00002 0.00000 -0.00575 -0.00572 -1.02628 D46 -1.09177 0.00001 0.00000 -0.05344 -0.05345 -1.14521 D47 -3.11560 0.00000 0.00000 -0.05271 -0.05254 3.11505 D48 1.06136 0.00002 0.00000 -0.04857 -0.04862 1.01274 D49 0.82345 0.00002 0.00000 -0.04393 -0.04415 0.77930 D50 -1.20038 0.00002 0.00000 -0.04320 -0.04324 -1.24362 D51 2.97658 0.00004 0.00000 -0.03907 -0.03932 2.93726 D52 -2.27635 0.00001 0.00000 -0.04317 -0.04323 -2.31957 D53 1.98301 0.00000 0.00000 -0.04244 -0.04233 1.94069 D54 -0.12322 0.00002 0.00000 -0.03831 -0.03840 -0.16162 D55 1.27891 -0.00001 0.00000 -0.05446 -0.05442 1.22449 D56 -0.87900 -0.00001 0.00000 -0.05161 -0.05155 -0.93055 D57 -2.98403 -0.00001 0.00000 -0.05408 -0.05421 -3.03824 D58 -0.77499 -0.00004 0.00000 -0.04336 -0.04318 -0.81817 D59 -2.93290 -0.00004 0.00000 -0.04052 -0.04030 -2.97320 D60 1.24525 -0.00003 0.00000 -0.04298 -0.04296 1.20229 D61 2.32421 -0.00002 0.00000 -0.04426 -0.04424 2.27997 D62 0.16629 -0.00002 0.00000 -0.04141 -0.04136 0.12493 D63 -1.93874 -0.00001 0.00000 -0.04388 -0.04402 -1.98276 D64 1.14287 -0.00001 0.00000 -0.01348 -0.01372 1.12915 D65 3.04679 0.00000 0.00000 -0.01219 -0.01248 3.03431 D66 -1.09511 0.00001 0.00000 -0.01185 -0.01211 -1.10722 D67 -1.02361 -0.00003 0.00000 -0.01482 -0.01455 -1.03816 D68 0.88031 -0.00002 0.00000 -0.01354 -0.01331 0.86701 D69 3.02159 -0.00001 0.00000 -0.01320 -0.01294 3.00865 D70 -3.01362 -0.00002 0.00000 -0.00706 -0.00705 -3.02067 D71 -1.10969 -0.00001 0.00000 -0.00577 -0.00581 -1.11550 D72 1.03159 0.00000 0.00000 -0.00543 -0.00544 1.02615 D73 -0.01239 0.00002 0.00000 0.01879 0.01879 0.00641 D74 1.69591 0.00000 0.00000 0.00943 0.00945 1.70536 D75 -1.53639 -0.00002 0.00000 0.00740 0.00746 -1.52893 D76 -1.70929 0.00002 0.00000 0.01066 0.01063 -1.69866 D77 -0.00099 0.00001 0.00000 0.00129 0.00129 0.00030 D78 3.04990 -0.00002 0.00000 -0.00074 -0.00070 3.04920 D79 1.52125 0.00005 0.00000 0.01792 0.01786 1.53911 D80 -3.05364 0.00003 0.00000 0.00856 0.00851 -3.04513 D81 -0.00275 0.00001 0.00000 0.00653 0.00653 0.00377 D82 -1.86055 0.00006 0.00000 0.00369 0.00386 -1.85668 D83 1.27910 0.00005 0.00000 0.00401 0.00416 1.28326 D84 -0.00386 -0.00001 0.00000 -0.00087 -0.00090 -0.00476 D85 3.13579 -0.00002 0.00000 -0.00054 -0.00060 3.13519 D86 3.05641 -0.00004 0.00000 -0.00783 -0.00784 3.04856 D87 -0.08713 -0.00004 0.00000 -0.00750 -0.00754 -0.09468 D88 1.84753 0.00005 0.00000 0.00278 0.00261 1.85014 D89 -1.29137 0.00002 0.00000 0.00219 0.00205 -1.28932 D90 0.00553 0.00000 0.00000 -0.00131 -0.00128 0.00425 D91 -3.13338 -0.00004 0.00000 -0.00189 -0.00183 -3.13521 D92 -3.05315 0.00002 0.00000 0.00055 0.00055 -3.05260 D93 0.09113 -0.00001 0.00000 -0.00004 -0.00001 0.09112 D94 0.00726 0.00001 0.00000 0.00002 0.00007 0.00733 D95 -3.13279 0.00001 0.00000 -0.00023 -0.00016 -3.13295 D96 -0.00785 0.00000 0.00000 0.00075 0.00071 -0.00715 D97 3.13161 0.00002 0.00000 0.00122 0.00115 3.13275 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.168516 0.001800 NO RMS Displacement 0.038214 0.001200 NO Predicted change in Energy=-1.523850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373673 -0.526346 2.399572 2 6 0 2.976753 -0.952797 0.029046 3 6 0 2.467226 1.393239 0.778902 4 6 0 2.141081 -1.236998 1.168765 5 6 0 -0.328824 -0.322649 0.771221 6 6 0 -0.169113 1.014005 0.581046 7 6 0 3.144614 0.602773 -0.218575 8 6 0 2.594662 1.028096 2.166097 9 6 0 -0.426660 -0.965396 -0.570477 10 8 0 -0.325531 0.038202 -1.556479 11 6 0 -0.160080 1.269226 -0.888416 12 8 0 -0.044446 2.260482 -1.587961 13 8 0 -0.566001 -2.109640 -0.966264 14 1 0 3.332168 -0.866353 2.880930 15 1 0 1.544886 -0.679122 3.136006 16 1 0 2.594493 -1.436611 -0.905579 17 1 0 4.025729 -1.319157 0.206563 18 1 0 1.835252 2.232241 0.467166 19 1 0 1.326212 -1.963870 1.078322 20 1 0 -0.464123 -0.877121 1.699426 21 1 0 -0.138594 1.819448 1.314239 22 1 0 4.256406 0.769143 -0.170836 23 1 0 2.802695 0.854739 -1.254968 24 1 0 1.893050 1.603431 2.821026 25 1 0 3.642435 1.213005 2.531798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482934 0.000000 3 C 2.513987 2.515112 0.000000 4 C 1.440143 1.441553 2.678900 0.000000 5 C 3.161726 3.445976 3.280583 2.663551 0.000000 6 C 3.485037 3.750932 2.670814 3.278631 1.359529 7 C 2.953635 1.584075 1.441753 2.513274 3.728389 8 C 1.587336 2.938864 1.440097 2.516159 3.509554 9 C 4.105584 3.455836 3.969705 3.113201 1.490922 10 O 4.822319 3.794871 3.884536 3.890663 2.355507 11 C 4.522703 3.952068 3.114171 3.975989 2.305848 12 O 5.432691 4.697608 3.558461 4.960688 3.509869 13 O 4.741029 3.857465 4.951387 3.556423 2.503686 14 H 1.125176 2.875245 3.205059 2.118390 4.260205 15 H 1.119179 3.431959 3.271288 2.129956 3.038103 16 H 3.435312 1.119698 3.295714 2.132682 3.549417 17 H 2.857819 1.125203 3.180188 2.117659 4.502666 18 H 3.410849 3.411662 1.095670 3.552659 3.362014 19 H 2.215706 2.201712 3.558335 1.095689 2.350970 20 H 2.943864 3.825640 3.820301 2.682946 1.089637 21 H 3.604467 4.363765 2.694166 3.815748 2.218025 22 H 3.439472 2.154655 2.119591 3.208384 4.806643 23 H 3.930283 2.224000 2.130528 3.269186 3.911279 24 H 2.223639 3.937495 2.131696 3.295379 3.584440 25 H 2.156984 3.376033 2.118076 3.180320 4.607469 6 7 8 9 10 6 C 0.000000 7 C 3.433554 0.000000 8 C 3.186070 2.483950 0.000000 9 C 2.304423 3.916247 4.537757 0.000000 10 O 2.354925 3.761733 4.833735 1.410545 0.000000 11 C 1.491488 3.437128 4.120291 2.272814 1.410355 12 O 2.504763 3.846209 4.751486 3.404065 2.240207 13 O 3.508397 4.656704 5.444894 1.218752 2.240403 14 H 4.591751 3.435177 2.154956 5.103999 5.821303 15 H 3.511737 3.931361 2.226510 4.207964 5.102199 16 H 3.981595 2.221193 3.938271 3.075989 3.335459 17 H 4.814621 2.156599 3.375992 4.533509 4.887146 18 H 2.348307 2.199963 2.216537 4.051892 3.684824 19 H 3.369128 3.402380 3.426964 2.605388 3.698476 20 H 2.216791 4.346470 3.633703 2.271927 3.384958 21 H 1.089606 3.822208 2.970284 3.374980 3.383608 22 H 4.495609 1.125183 2.879185 5.009934 4.842357 23 H 3.496849 1.120048 3.431766 3.769636 3.247066 24 H 3.101201 3.436117 1.119018 4.845845 5.151173 25 H 4.286366 2.860902 1.125058 5.561212 5.817123 11 12 13 14 15 11 C 0.000000 12 O 1.218739 0.000000 13 O 3.404051 4.444828 0.000000 14 H 5.564572 6.414796 5.616260 0.000000 15 H 4.785284 5.786460 4.830202 1.815074 0.000000 16 H 3.861285 4.593272 3.231931 3.899617 4.243805 17 H 5.041795 5.709681 4.804619 2.799696 3.891769 18 H 2.597374 2.785249 5.164559 4.203367 3.960183 19 H 4.065714 5.180050 2.789633 2.911665 2.435664 20 H 3.375821 4.563726 2.938602 3.975913 2.477718 21 H 2.270439 2.937029 4.563014 4.659853 3.520766 22 H 4.502260 4.767564 5.672363 3.583621 4.514976 23 H 3.014000 3.192681 4.496555 4.510893 4.818243 24 H 4.252880 4.860532 5.846143 2.859105 2.330339 25 H 5.114699 5.626963 6.402136 2.131171 2.888758 16 17 18 19 20 16 H 0.000000 17 H 1.816340 0.000000 18 H 3.990157 4.180733 0.000000 19 H 2.412966 2.909126 4.270829 0.000000 20 H 4.056379 4.752136 4.058783 2.184512 0.000000 21 H 4.795756 5.330981 2.187235 4.063841 2.743323 22 H 2.857823 2.134628 2.899946 4.197117 5.337738 23 H 2.327167 2.890970 2.408154 3.945733 4.732851 24 H 4.860192 4.463772 2.437088 4.010481 3.601026 25 H 4.464774 3.459115 2.927022 4.191660 4.682444 21 22 23 24 25 21 H 0.000000 22 H 4.756533 0.000000 23 H 4.022768 1.815474 0.000000 24 H 2.538630 3.902912 4.242843 0.000000 25 H 4.018258 2.806814 3.895269 1.815608 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363906 -0.780304 0.825898 2 6 0 1.373593 -0.799966 -1.450910 3 6 0 1.416532 1.341763 -0.132979 4 6 0 1.425647 -1.337056 -0.114159 5 6 0 -0.768186 -0.680052 1.245969 6 6 0 -0.772633 0.679470 1.246214 7 6 0 1.337995 0.783683 -1.460017 8 6 0 2.378794 0.806666 0.795248 9 6 0 -1.669906 -1.138552 0.150740 10 8 0 -2.210076 -0.003680 -0.489510 11 6 0 -1.677677 1.134249 0.151404 12 8 0 -2.028984 2.219200 -0.278466 13 8 0 -2.014009 -2.225602 -0.279692 14 1 0 3.417646 -1.065831 0.553634 15 1 0 2.170480 -1.131709 1.870726 16 1 0 0.499140 -1.192566 -2.029633 17 1 0 2.310494 -1.058599 -2.017836 18 1 0 0.719684 2.133685 0.163257 19 1 0 0.736384 -2.137086 0.178081 20 1 0 -0.294700 -1.369509 1.944373 21 1 0 -0.302003 1.373802 1.941664 22 1 0 2.239043 1.074241 -2.068068 23 1 0 0.425544 1.133332 -2.007452 24 1 0 2.228168 1.197609 1.832879 25 1 0 3.426273 1.063881 0.475272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1506978 0.7173199 0.5890162 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1154775562 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002468 -0.000283 0.000777 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.698132691286E-02 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 0.000283980 0.000154158 0.000481378 2 6 -0.000056492 0.000372011 0.000244086 3 6 -0.000234828 0.000069518 -0.000681130 4 6 -0.000068694 -0.000755155 -0.000727901 5 6 -0.000063899 0.000929655 0.000572056 6 6 -0.000032004 0.000012111 0.000496092 7 6 0.000223975 -0.000268735 0.000223017 8 6 -0.000070853 0.000011570 0.000096420 9 6 -0.000115948 -0.000900645 -0.000911502 10 8 -0.000011498 0.000000351 0.000778449 11 6 0.000110209 0.000154849 -0.000671927 12 8 0.000020061 0.000112367 -0.000069474 13 8 -0.000016317 -0.000135001 -0.000150287 14 1 0.000022836 0.000083651 0.000059579 15 1 0.000016372 0.000071060 0.000082678 16 1 -0.000093498 0.000013703 0.000066488 17 1 0.000002684 0.000078738 -0.000009276 18 1 0.000131544 0.000192715 0.000181561 19 1 -0.000006239 0.000087873 -0.000106852 20 1 0.000046561 -0.000177621 -0.000086817 21 1 0.000038789 -0.000024017 0.000063077 22 1 -0.000034418 -0.000003973 0.000039030 23 1 -0.000085816 -0.000025450 0.000034236 24 1 -0.000020371 -0.000008243 -0.000010358 25 1 0.000013863 -0.000045492 0.000007378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929655 RMS 0.000301444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917216 RMS 0.000131248 Search for a saddle point. Step number 69 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 42 43 44 45 52 53 54 57 65 66 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01768 0.00011 0.00169 0.00300 0.00469 Eigenvalues --- 0.00790 0.00956 0.01197 0.01348 0.01764 Eigenvalues --- 0.02081 0.02486 0.02666 0.02996 0.03333 Eigenvalues --- 0.03361 0.03691 0.03728 0.03959 0.04070 Eigenvalues --- 0.04102 0.04201 0.04322 0.04462 0.04949 Eigenvalues --- 0.05325 0.05558 0.05693 0.06538 0.06776 Eigenvalues --- 0.07145 0.07465 0.07682 0.08448 0.09265 Eigenvalues --- 0.09437 0.11195 0.11716 0.13235 0.15289 Eigenvalues --- 0.15803 0.16469 0.18223 0.23186 0.28008 Eigenvalues --- 0.31555 0.35080 0.35459 0.36357 0.36906 Eigenvalues --- 0.37476 0.37637 0.37673 0.38042 0.38055 Eigenvalues --- 0.38344 0.39490 0.39816 0.40708 0.42739 Eigenvalues --- 0.43668 0.44824 0.45855 0.49995 0.51512 Eigenvalues --- 0.70910 0.94123 1.29169 1.32096 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 -0.55273 -0.54118 -0.18810 -0.17188 0.15358 D27 D3 D21 A24 D24 1 0.15219 -0.14768 0.14042 0.13882 0.13867 RFO step: Lambda0=5.901140663D-09 Lambda=-2.52477286D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00998826 RMS(Int)= 0.00005415 Iteration 2 RMS(Cart)= 0.00006690 RMS(Int)= 0.00001581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72148 0.00066 0.00000 0.00181 0.00181 2.72329 R2 2.99963 0.00001 0.00000 -0.00037 -0.00036 2.99927 R3 2.12628 0.00002 0.00000 -0.00006 -0.00006 2.12621 R4 2.11494 0.00003 0.00000 -0.00011 -0.00011 2.11483 R5 2.72414 -0.00024 0.00000 -0.00031 -0.00031 2.72383 R6 2.99347 -0.00018 0.00000 0.00043 0.00043 2.99390 R7 2.11592 -0.00003 0.00000 0.00008 0.00008 2.11600 R8 2.12633 -0.00002 0.00000 -0.00004 -0.00004 2.12629 R9 5.04711 -0.00001 0.00000 -0.00859 -0.00859 5.03851 R10 2.72452 -0.00012 0.00000 -0.00063 -0.00063 2.72389 R11 2.72139 0.00018 0.00000 0.00139 0.00139 2.72278 R12 2.07052 0.00002 0.00000 -0.00008 -0.00008 2.07044 R13 5.03338 0.00006 0.00000 0.00603 0.00602 5.03941 R14 2.07055 -0.00004 0.00000 -0.00042 -0.00042 2.07013 R15 2.56914 0.00019 0.00000 -0.00065 -0.00066 2.56848 R16 2.81743 0.00092 0.00000 0.00292 0.00292 2.82035 R17 2.05911 0.00001 0.00000 0.00004 0.00004 2.05916 R18 2.81850 0.00045 0.00000 0.00160 0.00160 2.82011 R19 2.05906 0.00003 0.00000 0.00001 0.00001 2.05907 R20 2.12629 -0.00003 0.00000 -0.00018 -0.00018 2.12611 R21 2.11658 -0.00001 0.00000 -0.00004 -0.00004 2.11654 R22 2.11464 0.00000 0.00000 0.00017 0.00017 2.11481 R23 2.12605 0.00001 0.00000 0.00011 0.00011 2.12616 R24 2.66554 -0.00022 0.00000 -0.00096 -0.00096 2.66459 R25 2.30311 0.00018 0.00000 -0.00005 -0.00005 2.30306 R26 2.66518 -0.00001 0.00000 -0.00052 -0.00052 2.66467 R27 2.30308 0.00013 0.00000 -0.00002 -0.00002 2.30306 A1 1.96061 -0.00014 0.00000 -0.00065 -0.00073 1.95987 A2 1.93274 0.00011 0.00000 -0.00027 -0.00025 1.93249 A3 1.95563 0.00010 0.00000 0.00111 0.00113 1.95676 A4 1.81342 -0.00001 0.00000 0.00057 0.00059 1.81401 A5 1.91087 -0.00002 0.00000 -0.00131 -0.00128 1.90959 A6 1.88397 -0.00004 0.00000 0.00054 0.00052 1.88449 A7 1.95910 0.00018 0.00000 0.00132 0.00126 1.96037 A8 1.95718 -0.00011 0.00000 -0.00117 -0.00115 1.95604 A9 1.92998 0.00000 0.00000 0.00037 0.00038 1.93036 A10 1.90711 -0.00004 0.00000 0.00050 0.00052 1.90763 A11 1.81894 -0.00008 0.00000 -0.00146 -0.00144 1.81750 A12 1.88522 0.00006 0.00000 0.00041 0.00040 1.88562 A13 1.91205 -0.00003 0.00000 0.00552 0.00552 1.91757 A14 1.69381 0.00004 0.00000 -0.00470 -0.00470 1.68911 A15 1.06821 0.00006 0.00000 0.00579 0.00578 1.07399 A16 2.07812 -0.00009 0.00000 -0.00110 -0.00113 2.07700 A17 2.08747 0.00013 0.00000 0.00330 0.00328 2.09075 A18 2.11679 -0.00004 0.00000 -0.00193 -0.00191 2.11488 A19 2.07691 -0.00014 0.00000 -0.00200 -0.00203 2.07489 A20 1.67893 0.00007 0.00000 0.00263 0.00262 1.68155 A21 2.11533 0.00010 0.00000 0.00103 0.00105 2.11637 A22 1.93037 -0.00006 0.00000 -0.00331 -0.00330 1.92707 A23 2.09054 0.00004 0.00000 0.00088 0.00088 2.09142 A24 1.07671 0.00001 0.00000 -0.00169 -0.00169 1.07502 A25 1.82291 -0.00003 0.00000 -0.00064 -0.00066 1.82225 A26 1.61799 -0.00004 0.00000 -0.00229 -0.00229 1.61570 A27 1.38301 -0.00001 0.00000 -0.00091 -0.00090 1.38211 A28 1.88145 0.00013 0.00000 0.00107 0.00107 1.88252 A29 2.25757 0.00006 0.00000 0.00219 0.00218 2.25975 A30 2.14012 -0.00019 0.00000 -0.00294 -0.00294 2.13719 A31 1.81852 0.00005 0.00000 0.00171 0.00170 1.82022 A32 1.61352 -0.00005 0.00000 0.00182 0.00183 1.61535 A33 1.38731 -0.00001 0.00000 -0.00336 -0.00335 1.38396 A34 1.88259 -0.00007 0.00000 -0.00033 -0.00032 1.88227 A35 2.26001 0.00002 0.00000 -0.00001 -0.00002 2.25999 A36 2.13684 0.00005 0.00000 0.00038 0.00039 2.13723 A37 1.96109 0.00005 0.00000 0.00049 0.00044 1.96153 A38 1.81654 0.00000 0.00000 0.00025 0.00026 1.81680 A39 1.91050 -0.00004 0.00000 -0.00147 -0.00145 1.90905 A40 1.93245 0.00000 0.00000 -0.00004 -0.00003 1.93243 A41 1.95348 -0.00006 0.00000 -0.00040 -0.00039 1.95309 A42 1.88350 0.00004 0.00000 0.00125 0.00125 1.88475 A43 1.95807 0.00011 0.00000 0.00221 0.00212 1.96019 A44 1.90722 -0.00002 0.00000 0.00092 0.00095 1.90817 A45 1.81604 -0.00009 0.00000 -0.00150 -0.00148 1.81457 A46 1.95835 -0.00003 0.00000 -0.00143 -0.00140 1.95695 A47 1.93248 -0.00002 0.00000 0.00009 0.00011 1.93259 A48 1.88512 0.00003 0.00000 -0.00036 -0.00037 1.88475 A49 1.89402 -0.00047 0.00000 -0.00227 -0.00227 1.89175 A50 2.35251 0.00035 0.00000 0.00201 0.00201 2.35452 A51 2.03666 0.00012 0.00000 0.00026 0.00026 2.03692 A52 1.87373 0.00061 0.00000 0.00249 0.00249 1.87622 A53 1.89296 -0.00020 0.00000 -0.00097 -0.00098 1.89198 A54 2.35360 0.00009 0.00000 0.00059 0.00059 2.35419 A55 2.03663 0.00011 0.00000 0.00038 0.00039 2.03702 D1 0.78151 -0.00003 0.00000 0.01300 0.01298 0.79449 D2 -1.27275 0.00005 0.00000 0.01606 0.01605 -1.25670 D3 -2.32925 0.00002 0.00000 0.01663 0.01662 -2.31263 D4 -1.23741 0.00000 0.00000 0.01286 0.01285 -1.22455 D5 2.99152 0.00009 0.00000 0.01592 0.01592 3.00744 D6 1.93501 0.00005 0.00000 0.01649 0.01650 1.95152 D7 2.94123 -0.00008 0.00000 0.01161 0.01159 2.95282 D8 0.88697 0.00000 0.00000 0.01467 0.01466 0.90163 D9 -0.16953 -0.00003 0.00000 0.01524 0.01524 -0.15429 D10 0.03562 -0.00004 0.00000 -0.02208 -0.02209 0.01353 D11 2.21906 -0.00001 0.00000 -0.02167 -0.02167 2.19738 D12 -2.05419 -0.00002 0.00000 -0.02243 -0.02242 -2.07661 D13 2.12544 0.00001 0.00000 -0.02239 -0.02241 2.10304 D14 -1.97431 0.00004 0.00000 -0.02198 -0.02199 -1.99630 D15 0.03564 0.00002 0.00000 -0.02274 -0.02274 0.01290 D16 -2.14884 -0.00005 0.00000 -0.02207 -0.02207 -2.17091 D17 0.03460 -0.00002 0.00000 -0.02165 -0.02165 0.01294 D18 2.04454 -0.00004 0.00000 -0.02241 -0.02240 2.02214 D19 -0.82105 0.00001 0.00000 0.00817 0.00817 -0.81288 D20 1.09686 -0.00003 0.00000 0.00795 0.00795 1.10481 D21 2.29016 -0.00005 0.00000 0.00459 0.00458 2.29474 D22 -2.97585 0.00001 0.00000 0.00739 0.00741 -2.96844 D23 -1.05793 -0.00002 0.00000 0.00718 0.00718 -1.05076 D24 0.13536 -0.00004 0.00000 0.00381 0.00382 0.13918 D25 1.20206 0.00001 0.00000 0.00740 0.00741 1.20946 D26 3.11997 -0.00003 0.00000 0.00719 0.00718 3.12715 D27 -1.96992 -0.00004 0.00000 0.00383 0.00382 -1.96610 D28 0.03839 -0.00001 0.00000 -0.01817 -0.01818 0.02021 D29 2.13005 0.00002 0.00000 -0.01781 -0.01782 2.11223 D30 -2.14335 0.00005 0.00000 -0.01690 -0.01690 -2.16025 D31 2.22097 -0.00007 0.00000 -0.01837 -0.01837 2.20260 D32 -1.97055 -0.00004 0.00000 -0.01801 -0.01802 -1.98857 D33 0.03923 0.00000 0.00000 -0.01709 -0.01709 0.02214 D34 -2.05074 -0.00006 0.00000 -0.01841 -0.01841 -2.06915 D35 0.04092 -0.00003 0.00000 -0.01805 -0.01805 0.02287 D36 2.05071 0.00001 0.00000 -0.01714 -0.01713 2.03357 D37 1.03152 -0.00014 0.00000 0.00401 0.00400 1.03553 D38 -0.87296 -0.00007 0.00000 0.00361 0.00359 -0.86937 D39 -3.01184 -0.00013 0.00000 0.00335 0.00333 -3.00852 D40 -1.13778 -0.00004 0.00000 0.00552 0.00555 -1.13223 D41 -3.04227 0.00003 0.00000 0.00511 0.00514 -3.03713 D42 1.10204 -0.00003 0.00000 0.00485 0.00487 1.10691 D43 3.01708 0.00003 0.00000 0.00621 0.00623 3.02331 D44 1.11260 0.00011 0.00000 0.00581 0.00582 1.11841 D45 -1.02628 0.00005 0.00000 0.00554 0.00555 -1.02074 D46 -1.14521 0.00007 0.00000 0.01137 0.01137 -1.13384 D47 3.11505 0.00003 0.00000 0.01078 0.01079 3.12584 D48 1.01274 0.00001 0.00000 0.00949 0.00949 1.02223 D49 0.77930 0.00004 0.00000 0.00867 0.00866 0.78797 D50 -1.24362 0.00001 0.00000 0.00809 0.00808 -1.23554 D51 2.93726 -0.00001 0.00000 0.00679 0.00678 2.94404 D52 -2.31957 -0.00001 0.00000 0.00159 0.00157 -2.31800 D53 1.94069 -0.00005 0.00000 0.00100 0.00099 1.94168 D54 -0.16162 -0.00007 0.00000 -0.00029 -0.00031 -0.16193 D55 1.22449 -0.00001 0.00000 0.01562 0.01564 1.24012 D56 -0.93055 -0.00005 0.00000 0.01381 0.01383 -0.91672 D57 -3.03824 -0.00006 0.00000 0.01518 0.01518 -3.02306 D58 -0.81817 0.00004 0.00000 0.01259 0.01261 -0.80556 D59 -2.97320 0.00000 0.00000 0.01078 0.01080 -2.96240 D60 1.20229 -0.00001 0.00000 0.01215 0.01215 1.21444 D61 2.27997 0.00010 0.00000 0.01994 0.01993 2.29990 D62 0.12493 0.00006 0.00000 0.01813 0.01812 0.14306 D63 -1.98276 0.00005 0.00000 0.01950 0.01948 -1.96328 D64 1.12915 -0.00006 0.00000 0.00509 0.00505 1.13420 D65 3.03431 0.00006 0.00000 0.00545 0.00542 3.03974 D66 -1.10722 -0.00012 0.00000 0.00296 0.00294 -1.10428 D67 -1.03816 0.00009 0.00000 0.00726 0.00726 -1.03091 D68 0.86701 0.00021 0.00000 0.00762 0.00762 0.87463 D69 3.00865 0.00003 0.00000 0.00513 0.00514 3.01379 D70 -3.02067 0.00002 0.00000 0.00514 0.00513 -3.01554 D71 -1.11550 0.00013 0.00000 0.00550 0.00550 -1.11000 D72 1.02615 -0.00005 0.00000 0.00301 0.00301 1.02916 D73 0.00641 0.00003 0.00000 -0.00628 -0.00629 0.00012 D74 1.70536 -0.00002 0.00000 -0.00378 -0.00378 1.70158 D75 -1.52893 0.00001 0.00000 -0.00326 -0.00326 -1.53219 D76 -1.69866 0.00005 0.00000 -0.00387 -0.00387 -1.70253 D77 0.00030 0.00000 0.00000 -0.00137 -0.00137 -0.00107 D78 3.04920 0.00002 0.00000 -0.00085 -0.00085 3.04835 D79 1.53911 0.00001 0.00000 -0.00749 -0.00751 1.53160 D80 -3.04513 -0.00004 0.00000 -0.00499 -0.00500 -3.05013 D81 0.00377 -0.00002 0.00000 -0.00448 -0.00448 -0.00071 D82 -1.85668 0.00003 0.00000 0.00175 0.00177 -1.85492 D83 1.28326 0.00001 0.00000 0.00182 0.00184 1.28510 D84 -0.00476 -0.00001 0.00000 0.00043 0.00043 -0.00433 D85 3.13519 -0.00002 0.00000 0.00050 0.00050 3.13569 D86 3.04856 0.00005 0.00000 0.00408 0.00407 3.05264 D87 -0.09468 0.00003 0.00000 0.00415 0.00414 -0.09053 D88 1.85014 0.00004 0.00000 0.00428 0.00426 1.85440 D89 -1.28932 0.00002 0.00000 0.00440 0.00439 -1.28493 D90 0.00425 0.00001 0.00000 0.00188 0.00188 0.00613 D91 -3.13521 0.00000 0.00000 0.00200 0.00201 -3.13320 D92 -3.05260 -0.00001 0.00000 0.00142 0.00142 -3.05118 D93 0.09112 -0.00002 0.00000 0.00155 0.00155 0.09267 D94 0.00733 0.00002 0.00000 0.00076 0.00076 0.00810 D95 -3.13295 0.00003 0.00000 0.00070 0.00071 -3.13225 D96 -0.00715 -0.00002 0.00000 -0.00159 -0.00159 -0.00874 D97 3.13275 -0.00001 0.00000 -0.00169 -0.00169 3.13106 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.044413 0.001800 NO RMS Displacement 0.009989 0.001200 NO Predicted change in Energy=-1.279665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382038 -0.530386 2.398151 2 6 0 2.972232 -0.951306 0.024235 3 6 0 2.465444 1.394002 0.779171 4 6 0 2.141483 -1.238864 1.166498 5 6 0 -0.330196 -0.317664 0.774471 6 6 0 -0.166409 1.017259 0.578200 7 6 0 3.150515 0.604861 -0.213616 8 6 0 2.584300 1.026810 2.167351 9 6 0 -0.432462 -0.968100 -0.564905 10 8 0 -0.328828 0.031544 -1.553936 11 6 0 -0.156896 1.265387 -0.893333 12 8 0 -0.036687 2.252193 -1.598360 13 8 0 -0.576581 -2.113173 -0.956487 14 1 0 3.349659 -0.862857 2.866253 15 1 0 1.563816 -0.692627 3.144222 16 1 0 2.580557 -1.426168 -0.911134 17 1 0 4.019989 -1.325377 0.192491 18 1 0 1.839512 2.237381 0.467204 19 1 0 1.323750 -1.962325 1.077246 20 1 0 -0.463014 -0.869962 1.704355 21 1 0 -0.132829 1.825891 1.307747 22 1 0 4.262343 0.765807 -0.152266 23 1 0 2.820569 0.862256 -1.252528 24 1 0 1.869547 1.593335 2.815872 25 1 0 3.626110 1.224051 2.543667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482132 0.000000 3 C 2.516212 2.515399 0.000000 4 C 1.441103 1.441387 2.680850 0.000000 5 C 3.168249 3.445344 3.278022 2.666739 0.000000 6 C 3.493138 3.746091 2.666267 3.280633 1.359179 7 C 2.949690 1.584302 1.441420 2.514395 3.733995 8 C 1.587148 2.942173 1.440834 2.516163 3.498859 9 C 4.110074 3.455331 3.972899 3.113882 1.492466 10 O 4.825304 3.788617 3.886855 3.888076 2.354449 11 C 4.528228 3.942982 3.112953 3.974509 2.306003 12 O 5.437378 4.684957 3.556656 4.957453 3.510077 13 O 4.744706 3.860806 4.956481 3.557998 2.506147 14 H 1.125143 2.868334 3.198620 2.119018 4.267801 15 H 1.119120 3.432909 3.280308 2.131541 3.056730 16 H 3.434124 1.119741 3.289945 2.131765 3.541544 17 H 2.860040 1.125182 3.186821 2.117772 4.503144 18 H 3.418102 3.412770 1.095628 3.558718 3.366051 19 H 2.217029 2.201928 3.557703 1.095468 2.352046 20 H 2.948048 3.824962 3.815412 2.684918 1.089660 21 H 3.614635 4.359087 2.686437 3.819054 2.217694 22 H 3.423491 2.154997 2.119210 3.202481 4.808759 23 H 3.931822 2.223091 2.129945 3.275294 3.927882 24 H 2.224258 3.935016 2.131427 3.288728 3.557823 25 H 2.155676 3.392237 2.118838 3.188520 4.599924 6 7 8 9 10 6 C 0.000000 7 C 3.434972 0.000000 8 C 3.176775 2.483474 0.000000 9 C 2.306323 3.928783 4.532742 0.000000 10 O 2.354574 3.772397 4.829581 1.410039 0.000000 11 C 1.492336 3.440535 4.115685 2.274261 1.410080 12 O 2.505854 3.845709 4.748865 3.405137 2.240224 13 O 3.510428 4.672345 5.441418 1.218728 2.240120 14 H 4.597038 3.417521 2.155245 5.107677 5.819733 15 H 3.535797 3.933976 2.225338 4.221212 5.116563 16 H 3.966645 2.221815 3.936266 3.067243 3.317022 17 H 4.812759 2.155627 3.390289 4.530521 4.878879 18 H 2.350476 2.201673 2.216007 4.062293 3.694919 19 H 3.368611 3.404973 3.422316 2.601811 3.691835 20 H 2.217612 4.348714 3.619149 2.271586 3.383368 21 H 1.089611 3.819138 2.959771 3.376832 3.383390 22 H 4.495626 1.125090 2.874817 5.021742 4.856199 23 H 3.506798 1.120025 3.431978 3.795424 3.271029 24 H 3.079636 3.434495 1.119107 4.825956 5.134907 25 H 4.276567 2.865693 1.125115 5.562441 5.818416 11 12 13 14 15 11 C 0.000000 12 O 1.218729 0.000000 13 O 3.405112 4.445212 0.000000 14 H 5.564157 6.411213 5.620675 0.000000 15 H 4.805884 5.807380 4.838911 1.815345 0.000000 16 H 3.839067 4.566463 3.231339 3.895830 4.244733 17 H 5.033631 5.697612 4.803044 2.795044 3.891770 18 H 2.604128 2.790502 5.176071 4.200887 3.978363 19 H 4.061233 5.174149 2.787486 2.917822 2.437654 20 H 3.376597 4.564815 2.939141 3.985791 2.492530 21 H 2.271452 2.938781 4.565073 4.667552 3.548828 22 H 4.508707 4.773069 5.687748 3.549225 4.502877 23 H 3.026026 3.196159 4.525643 4.496700 4.829958 24 H 4.239366 4.853171 5.826872 2.868126 2.329572 25 H 5.111341 5.624015 6.407086 2.129712 2.878780 16 17 18 19 20 16 H 0.000000 17 H 1.816622 0.000000 18 H 3.983786 4.186071 0.000000 19 H 2.412610 2.908299 4.275007 0.000000 20 H 4.051354 4.752941 4.060511 2.186103 0.000000 21 H 4.781400 5.331059 2.183109 4.065137 2.744804 22 H 2.865142 2.133223 2.901617 4.194012 5.334021 23 H 2.326164 2.883128 2.410585 3.955575 4.746120 24 H 4.849073 4.474975 2.435557 3.995426 3.569894 25 H 4.478001 3.490379 2.920696 4.195741 4.670147 21 22 23 24 25 21 H 0.000000 22 H 4.751101 0.000000 23 H 4.025688 1.816202 0.000000 24 H 2.517546 3.901297 4.241556 0.000000 25 H 4.002416 2.807638 3.897549 1.815483 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368043 -0.792036 0.814556 2 6 0 1.365947 -0.791282 -1.456299 3 6 0 1.418849 1.341218 -0.123303 4 6 0 1.421916 -1.339630 -0.124466 5 6 0 -0.768726 -0.680063 1.245773 6 6 0 -0.770579 0.679115 1.246734 7 6 0 1.348249 0.792921 -1.454497 8 6 0 2.373539 0.795086 0.807454 9 6 0 -1.673248 -1.138263 0.150626 10 8 0 -2.210520 -0.001431 -0.487466 11 6 0 -1.675173 1.135998 0.151273 12 8 0 -2.023634 2.221319 -0.279950 13 8 0 -2.020917 -2.223892 -0.280458 14 1 0 3.420099 -1.067930 0.526444 15 1 0 2.187892 -1.158700 1.856446 16 1 0 0.482800 -1.170595 -2.030748 17 1 0 2.295742 -1.055039 -2.032448 18 1 0 0.728345 2.138016 0.174553 19 1 0 0.729197 -2.136983 0.166083 20 1 0 -0.294024 -1.372633 1.940296 21 1 0 -0.298374 1.372166 1.942402 22 1 0 2.258593 1.077779 -2.051120 23 1 0 0.444547 1.155146 -2.008185 24 1 0 2.209356 1.170760 1.848758 25 1 0 3.423482 1.061655 0.503406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1503207 0.7172188 0.5888356 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0789354823 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002024 0.000052 0.000917 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699243570187E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-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 -0.000029772 -0.000095917 -0.000206537 2 6 0.000007049 0.000322883 0.000051993 3 6 -0.000025591 -0.000091807 0.000203796 4 6 0.000136878 0.000161176 0.000111357 5 6 -0.000052696 -0.000344353 -0.000061950 6 6 0.000117601 0.000152138 -0.000130677 7 6 -0.000130452 -0.000288489 -0.000026825 8 6 -0.000016800 0.000030457 -0.000077487 9 6 0.000022104 0.000174305 0.000200214 10 8 0.000023370 0.000028440 -0.000220200 11 6 -0.000032534 -0.000068321 0.000125240 12 8 -0.000000971 -0.000012744 0.000037579 13 8 0.000009309 0.000029333 0.000081300 14 1 -0.000032239 -0.000016005 0.000021079 15 1 0.000014710 0.000026077 -0.000002323 16 1 -0.000025521 0.000017693 0.000016983 17 1 -0.000010128 -0.000018204 -0.000025738 18 1 0.000059199 -0.000015531 -0.000076303 19 1 -0.000007446 -0.000014127 -0.000026265 20 1 -0.000038768 0.000024391 -0.000020781 21 1 -0.000020753 -0.000018012 0.000024241 22 1 -0.000011475 0.000003245 0.000031836 23 1 0.000036636 -0.000001061 -0.000015953 24 1 0.000008771 -0.000012800 0.000008145 25 1 -0.000000479 0.000027233 -0.000022726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344353 RMS 0.000098654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308282 RMS 0.000043921 Search for a saddle point. Step number 70 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 42 43 44 45 46 51 52 53 54 57 65 66 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01716 -0.00017 0.00182 0.00282 0.00484 Eigenvalues --- 0.00819 0.00937 0.01191 0.01332 0.01747 Eigenvalues --- 0.02030 0.02474 0.02661 0.02860 0.03312 Eigenvalues --- 0.03351 0.03678 0.03723 0.03964 0.04068 Eigenvalues --- 0.04100 0.04193 0.04321 0.04447 0.04951 Eigenvalues --- 0.05320 0.05556 0.05612 0.06530 0.06772 Eigenvalues --- 0.07124 0.07411 0.07683 0.08448 0.09267 Eigenvalues --- 0.09436 0.11193 0.11694 0.13236 0.15273 Eigenvalues --- 0.15798 0.16463 0.17951 0.23196 0.28051 Eigenvalues --- 0.31573 0.35056 0.35449 0.36358 0.36917 Eigenvalues --- 0.37478 0.37627 0.37673 0.38043 0.38055 Eigenvalues --- 0.38343 0.39488 0.39815 0.40710 0.42740 Eigenvalues --- 0.43668 0.44810 0.45869 0.49994 0.51567 Eigenvalues --- 0.70925 0.94049 1.29172 1.32099 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D63 D9 1 0.56119 0.52582 0.18087 -0.16757 0.16430 D27 D62 D3 A24 D24 1 -0.14609 -0.14089 0.13941 -0.13515 -0.13486 RFO step: Lambda0=2.178254850D-07 Lambda=-1.77311999D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06171268 RMS(Int)= 0.00233508 Iteration 2 RMS(Cart)= 0.00282197 RMS(Int)= 0.00061361 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00061360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72329 -0.00019 0.00000 -0.00650 -0.00653 2.71676 R2 2.99927 -0.00001 0.00000 0.00112 0.00109 3.00037 R3 2.12621 -0.00001 0.00000 -0.00001 -0.00001 2.12620 R4 2.11483 -0.00002 0.00000 -0.00037 -0.00037 2.11446 R5 2.72383 -0.00008 0.00000 0.00146 0.00139 2.72521 R6 2.99390 -0.00031 0.00000 -0.00586 -0.00588 2.98802 R7 2.11600 -0.00001 0.00000 0.00188 0.00188 2.11788 R8 2.12629 -0.00001 0.00000 -0.00004 -0.00004 2.12625 R9 5.03851 -0.00004 0.00000 0.03347 0.03348 5.07199 R10 2.72389 -0.00002 0.00000 -0.00036 -0.00030 2.72359 R11 2.72278 -0.00013 0.00000 -0.00226 -0.00225 2.72053 R12 2.07044 -0.00002 0.00000 -0.00041 -0.00041 2.07003 R13 5.03941 -0.00002 0.00000 0.01314 0.01315 5.05256 R14 2.07013 0.00002 0.00000 0.00099 0.00099 2.07112 R15 2.56848 0.00006 0.00000 0.00139 0.00146 2.56993 R16 2.82035 -0.00022 0.00000 -0.00537 -0.00535 2.81500 R17 2.05916 -0.00003 0.00000 -0.00051 -0.00051 2.05864 R18 2.82011 -0.00009 0.00000 -0.00303 -0.00304 2.81707 R19 2.05907 0.00000 0.00000 0.00016 0.00016 2.05922 R20 2.12611 -0.00001 0.00000 0.00045 0.00045 2.12656 R21 2.11654 0.00000 0.00000 -0.00119 -0.00119 2.11535 R22 2.11481 -0.00001 0.00000 0.00076 0.00076 2.11557 R23 2.12616 0.00000 0.00000 -0.00044 -0.00044 2.12572 R24 2.66459 0.00010 0.00000 0.00213 0.00213 2.66672 R25 2.30306 -0.00005 0.00000 0.00010 0.00010 2.30317 R26 2.66467 0.00002 0.00000 0.00091 0.00089 2.66555 R27 2.30306 -0.00003 0.00000 -0.00016 -0.00016 2.30290 A1 1.95987 0.00000 0.00000 0.00091 -0.00187 1.95801 A2 1.93249 0.00000 0.00000 -0.00188 -0.00130 1.93119 A3 1.95676 0.00002 0.00000 0.00417 0.00505 1.96181 A4 1.81401 0.00000 0.00000 0.00218 0.00296 1.81697 A5 1.90959 -0.00001 0.00000 -0.00797 -0.00696 1.90264 A6 1.88449 -0.00001 0.00000 0.00239 0.00197 1.88647 A7 1.96037 0.00005 0.00000 0.00532 0.00186 1.96223 A8 1.95604 -0.00002 0.00000 -0.00947 -0.00849 1.94755 A9 1.93036 -0.00001 0.00000 0.00387 0.00473 1.93509 A10 1.90763 -0.00002 0.00000 0.00592 0.00726 1.91489 A11 1.81750 -0.00001 0.00000 -0.00208 -0.00121 1.81629 A12 1.88562 0.00001 0.00000 -0.00321 -0.00372 1.88190 A13 1.91757 -0.00002 0.00000 0.02605 0.02577 1.94334 A14 1.68911 0.00003 0.00000 -0.02196 -0.02172 1.66739 A15 1.07399 0.00000 0.00000 -0.01043 -0.01004 1.06395 A16 2.07700 0.00000 0.00000 0.00235 0.00151 2.07850 A17 2.09075 -0.00004 0.00000 -0.00759 -0.00699 2.08376 A18 2.11488 0.00004 0.00000 0.00495 0.00514 2.12002 A19 2.07489 0.00000 0.00000 0.00494 0.00412 2.07900 A20 1.68155 0.00003 0.00000 0.03090 0.03128 1.71283 A21 2.11637 0.00002 0.00000 -0.00117 -0.00079 2.11558 A22 1.92707 -0.00001 0.00000 -0.03798 -0.03829 1.88878 A23 2.09142 -0.00001 0.00000 -0.00383 -0.00342 2.08800 A24 1.07502 -0.00002 0.00000 0.00073 0.00094 1.07597 A25 1.82225 -0.00005 0.00000 0.00961 0.00903 1.83128 A26 1.61570 0.00000 0.00000 -0.01577 -0.01544 1.60026 A27 1.38211 0.00004 0.00000 0.00048 0.00070 1.38281 A28 1.88252 -0.00003 0.00000 -0.00263 -0.00269 1.87983 A29 2.25975 0.00001 0.00000 -0.00185 -0.00176 2.25799 A30 2.13719 0.00002 0.00000 0.00499 0.00495 2.14214 A31 1.82022 -0.00001 0.00000 -0.01318 -0.01371 1.80651 A32 1.61535 0.00000 0.00000 0.01526 0.01543 1.63078 A33 1.38396 0.00002 0.00000 -0.00017 0.00010 1.38406 A34 1.88227 -0.00001 0.00000 0.00078 0.00081 1.88308 A35 2.25999 -0.00001 0.00000 -0.00043 -0.00041 2.25958 A36 2.13723 0.00001 0.00000 -0.00044 -0.00048 2.13675 A37 1.96153 0.00000 0.00000 -0.00355 -0.00674 1.95479 A38 1.81680 -0.00001 0.00000 0.00492 0.00569 1.82249 A39 1.90905 0.00001 0.00000 -0.00536 -0.00409 1.90496 A40 1.93243 -0.00002 0.00000 -0.00520 -0.00448 1.92795 A41 1.95309 0.00002 0.00000 0.00747 0.00844 1.96153 A42 1.88475 0.00000 0.00000 0.00158 0.00111 1.88586 A43 1.96019 -0.00003 0.00000 -0.00100 -0.00378 1.95641 A44 1.90817 0.00001 0.00000 0.00346 0.00446 1.91263 A45 1.81457 0.00002 0.00000 -0.00046 0.00033 1.81489 A46 1.95695 0.00002 0.00000 -0.00369 -0.00292 1.95402 A47 1.93259 -0.00002 0.00000 0.00424 0.00496 1.93755 A48 1.88475 -0.00001 0.00000 -0.00232 -0.00273 1.88202 A49 1.89175 0.00012 0.00000 0.00502 0.00506 1.89680 A50 2.35452 -0.00014 0.00000 -0.00524 -0.00526 2.34926 A51 2.03692 0.00002 0.00000 0.00021 0.00019 2.03711 A52 1.87622 -0.00015 0.00000 -0.00545 -0.00545 1.87077 A53 1.89198 0.00007 0.00000 0.00229 0.00229 1.89427 A54 2.35419 -0.00006 0.00000 -0.00204 -0.00204 2.35215 A55 2.03702 -0.00001 0.00000 -0.00026 -0.00026 2.03675 D1 0.79449 -0.00002 0.00000 0.05848 0.05808 0.85257 D2 -1.25670 -0.00003 0.00000 0.08155 0.08158 -1.17513 D3 -2.31263 -0.00002 0.00000 0.06083 0.06083 -2.25180 D4 -1.22455 -0.00002 0.00000 0.05641 0.05637 -1.16818 D5 3.00744 -0.00003 0.00000 0.07948 0.07987 3.08731 D6 1.95152 -0.00001 0.00000 0.05875 0.05912 2.01064 D7 2.95282 -0.00001 0.00000 0.05183 0.05131 3.00413 D8 0.90163 -0.00002 0.00000 0.07490 0.07480 0.97643 D9 -0.15429 -0.00001 0.00000 0.05418 0.05406 -0.10024 D10 0.01353 0.00000 0.00000 -0.12499 -0.12483 -0.11130 D11 2.19738 0.00001 0.00000 -0.12791 -0.12801 2.06938 D12 -2.07661 0.00002 0.00000 -0.12928 -0.12901 -2.20562 D13 2.10304 -0.00001 0.00000 -0.12544 -0.12554 1.97750 D14 -1.99630 0.00001 0.00000 -0.12835 -0.12872 -2.12501 D15 0.01290 0.00002 0.00000 -0.12972 -0.12972 -0.11683 D16 -2.17091 -0.00002 0.00000 -0.12510 -0.12484 -2.29575 D17 0.01294 0.00000 0.00000 -0.12801 -0.12802 -0.11508 D18 2.02214 0.00000 0.00000 -0.12938 -0.12903 1.89311 D19 -0.81288 0.00000 0.00000 0.08315 0.08368 -0.72919 D20 1.10481 0.00002 0.00000 0.09850 0.09856 1.20336 D21 2.29474 -0.00001 0.00000 0.08089 0.08103 2.37577 D22 -2.96844 0.00000 0.00000 0.07850 0.07916 -2.88929 D23 -1.05076 0.00002 0.00000 0.09384 0.09403 -0.95673 D24 0.13918 -0.00001 0.00000 0.07624 0.07650 0.21568 D25 1.20946 0.00001 0.00000 0.08631 0.08636 1.29582 D26 3.12715 0.00004 0.00000 0.10166 0.10123 -3.05480 D27 -1.96610 0.00000 0.00000 0.08405 0.08371 -1.88240 D28 0.02021 0.00001 0.00000 -0.14150 -0.14138 -0.12117 D29 2.11223 -0.00001 0.00000 -0.14657 -0.14681 1.96542 D30 -2.16025 -0.00002 0.00000 -0.14464 -0.14447 -2.30472 D31 2.20260 0.00001 0.00000 -0.14554 -0.14563 2.05697 D32 -1.98857 -0.00002 0.00000 -0.15061 -0.15105 -2.13962 D33 0.02214 -0.00002 0.00000 -0.14868 -0.14871 -0.12657 D34 -2.06915 0.00000 0.00000 -0.14765 -0.14730 -2.21645 D35 0.02287 -0.00002 0.00000 -0.15273 -0.15272 -0.12985 D36 2.03357 -0.00002 0.00000 -0.15080 -0.15038 1.88319 D37 1.03553 0.00000 0.00000 0.01626 0.01548 1.05100 D38 -0.86937 0.00001 0.00000 0.01288 0.01225 -0.85711 D39 -3.00852 0.00000 0.00000 0.01631 0.01569 -2.99282 D40 -1.13223 -0.00001 0.00000 0.01483 0.01529 -1.11695 D41 -3.03713 0.00000 0.00000 0.01145 0.01206 -3.02506 D42 1.10691 -0.00001 0.00000 0.01487 0.01550 1.12241 D43 3.02331 -0.00003 0.00000 -0.00534 -0.00555 3.01776 D44 1.11841 -0.00003 0.00000 -0.00872 -0.00877 1.10964 D45 -1.02074 -0.00004 0.00000 -0.00530 -0.00533 -1.02607 D46 -1.13384 -0.00003 0.00000 0.08608 0.08591 -1.04792 D47 3.12584 -0.00001 0.00000 0.08549 0.08585 -3.07150 D48 1.02223 -0.00001 0.00000 0.08202 0.08182 1.10405 D49 0.78797 -0.00001 0.00000 0.07806 0.07748 0.86544 D50 -1.23554 0.00001 0.00000 0.07747 0.07741 -1.15813 D51 2.94404 0.00001 0.00000 0.07399 0.07338 3.01742 D52 -2.31800 -0.00002 0.00000 0.08713 0.08696 -2.23104 D53 1.94168 0.00000 0.00000 0.08654 0.08689 2.02857 D54 -0.16193 0.00001 0.00000 0.08306 0.08287 -0.07906 D55 1.24012 0.00002 0.00000 0.08181 0.08166 1.32178 D56 -0.91672 0.00001 0.00000 0.08081 0.08086 -0.83586 D57 -3.02306 0.00001 0.00000 0.08332 0.08289 -2.94017 D58 -0.80556 0.00002 0.00000 0.06413 0.06455 -0.74101 D59 -2.96240 0.00001 0.00000 0.06313 0.06375 -2.89865 D60 1.21444 0.00001 0.00000 0.06565 0.06578 1.28022 D61 2.29990 0.00003 0.00000 0.05467 0.05460 2.35450 D62 0.14306 0.00002 0.00000 0.05367 0.05380 0.19686 D63 -1.96328 0.00002 0.00000 0.05618 0.05583 -1.90745 D64 1.13420 0.00002 0.00000 0.01432 0.01382 1.14802 D65 3.03974 -0.00002 0.00000 0.00836 0.00771 3.04745 D66 -1.10428 0.00000 0.00000 0.01653 0.01584 -1.08844 D67 -1.03091 0.00002 0.00000 0.00716 0.00822 -1.02269 D68 0.87463 -0.00002 0.00000 0.00120 0.00211 0.87674 D69 3.01379 -0.00001 0.00000 0.00938 0.01024 3.02403 D70 -3.01554 0.00003 0.00000 -0.00478 -0.00467 -3.02020 D71 -1.11000 -0.00001 0.00000 -0.01074 -0.01077 -1.12078 D72 1.02916 0.00001 0.00000 -0.00256 -0.00264 1.02652 D73 0.00012 -0.00001 0.00000 -0.02383 -0.02369 -0.02357 D74 1.70158 -0.00001 0.00000 -0.01165 -0.01155 1.69003 D75 -1.53219 -0.00002 0.00000 -0.01276 -0.01258 -1.54477 D76 -1.70253 0.00002 0.00000 -0.00925 -0.00921 -1.71174 D77 -0.00107 0.00001 0.00000 0.00294 0.00294 0.00187 D78 3.04835 0.00000 0.00000 0.00182 0.00190 3.05025 D79 1.53160 0.00001 0.00000 -0.01579 -0.01584 1.51576 D80 -3.05013 0.00001 0.00000 -0.00361 -0.00370 -3.05382 D81 -0.00071 0.00000 0.00000 -0.00473 -0.00473 -0.00544 D82 -1.85492 0.00004 0.00000 -0.00563 -0.00526 -1.86017 D83 1.28510 0.00003 0.00000 -0.00877 -0.00846 1.27664 D84 -0.00433 -0.00001 0.00000 -0.00130 -0.00138 -0.00571 D85 3.13569 -0.00002 0.00000 -0.00444 -0.00458 3.13111 D86 3.05264 -0.00001 0.00000 0.00428 0.00432 3.05696 D87 -0.09053 -0.00001 0.00000 0.00114 0.00112 -0.08941 D88 1.85440 -0.00002 0.00000 -0.01220 -0.01261 1.84180 D89 -1.28493 -0.00001 0.00000 -0.00828 -0.00861 -1.29354 D90 0.00613 -0.00001 0.00000 -0.00364 -0.00358 0.00255 D91 -3.13320 0.00000 0.00000 0.00028 0.00042 -3.13279 D92 -3.05118 0.00000 0.00000 -0.00262 -0.00263 -3.05381 D93 0.09267 0.00001 0.00000 0.00131 0.00137 0.09404 D94 0.00810 0.00000 0.00000 -0.00103 -0.00090 0.00719 D95 -3.13225 0.00001 0.00000 0.00147 0.00166 -3.13059 D96 -0.00874 0.00001 0.00000 0.00280 0.00268 -0.00606 D97 3.13106 0.00000 0.00000 -0.00032 -0.00050 3.13057 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.277191 0.001800 NO RMS Displacement 0.061722 0.001200 NO Predicted change in Energy=-6.563925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432884 -0.541117 2.391654 2 6 0 2.922794 -0.941081 -0.009245 3 6 0 2.475367 1.393068 0.788515 4 6 0 2.141641 -1.235156 1.166778 5 6 0 -0.333549 -0.300460 0.781482 6 6 0 -0.174049 1.031347 0.557175 7 6 0 3.198645 0.606609 -0.178740 8 6 0 2.544350 1.028417 2.179500 9 6 0 -0.429352 -0.974744 -0.543347 10 8 0 -0.328855 0.002666 -1.556244 11 6 0 -0.165619 1.249647 -0.917460 12 8 0 -0.048159 2.223811 -1.640162 13 8 0 -0.564373 -2.129846 -0.907958 14 1 0 3.444754 -0.837242 2.784541 15 1 0 1.676219 -0.748289 3.189480 16 1 0 2.438682 -1.342643 -0.936840 17 1 0 3.949449 -1.395024 0.067596 18 1 0 1.852763 2.226769 0.446118 19 1 0 1.317450 -1.954843 1.103891 20 1 0 -0.461092 -0.832169 1.723704 21 1 0 -0.143799 1.855018 1.269975 22 1 0 4.307902 0.712437 -0.021545 23 1 0 2.967252 0.907614 -1.231786 24 1 0 1.759495 1.545947 2.787339 25 1 0 3.547161 1.291234 2.616150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482801 0.000000 3 C 2.512555 2.506963 0.000000 4 C 1.437649 1.442121 2.676195 0.000000 5 C 3.209941 3.411658 3.279953 2.673700 0.000000 6 C 3.554442 3.715069 2.683983 3.297130 1.359949 7 C 2.917292 1.581192 1.441260 2.513917 3.771099 8 C 1.587726 2.968628 1.439642 2.512279 3.464487 9 C 4.122458 3.394596 3.977158 3.098765 1.489634 10 O 4.848588 3.722511 3.910854 3.879485 2.357301 11 C 4.572668 3.893898 3.147336 3.980168 2.305956 12 O 5.482330 4.637132 3.599554 4.963727 3.509664 13 O 4.732341 3.792253 4.952672 3.525267 2.500828 14 H 1.125136 2.844023 3.146127 2.115088 4.309983 15 H 1.118923 3.438454 3.314918 2.131896 3.168308 16 H 3.423646 1.120736 3.234550 2.127204 3.424038 17 H 2.903510 1.125162 3.235135 2.121775 4.477921 18 H 3.432616 3.374551 1.095413 3.547919 3.358469 19 H 2.213853 2.200890 3.556507 1.095990 2.359392 20 H 2.984287 3.803376 3.801191 2.691985 1.089388 21 H 3.693092 4.342645 2.702819 3.844875 2.218269 22 H 3.303123 2.157034 2.116044 3.146096 4.818078 23 H 3.938742 2.216812 2.135236 3.320573 4.050675 24 H 2.228420 3.919114 2.128648 3.241417 3.437079 25 H 2.156275 3.502251 2.121170 3.234009 4.578144 6 7 8 9 10 6 C 0.000000 7 C 3.478079 0.000000 8 C 3.165697 2.483409 0.000000 9 C 2.302331 3.974415 4.502162 0.000000 10 O 2.355566 3.834778 4.823201 1.411166 0.000000 11 C 1.490729 3.503922 4.121169 2.270998 1.410551 12 O 2.503219 3.910604 4.768636 3.402802 2.240383 13 O 3.506010 4.709591 5.401036 1.218783 2.241283 14 H 4.642038 3.305497 2.158121 5.109055 5.812744 15 H 3.676904 3.936806 2.220450 4.291703 5.206357 16 H 3.833311 2.225274 3.917228 2.918185 3.138914 17 H 4.809386 2.151958 3.508206 4.441147 4.784797 18 H 2.355702 2.196989 2.217872 4.054230 3.703451 19 H 3.382425 3.427109 3.400303 2.593320 3.690323 20 H 2.217177 4.368415 3.564017 2.271752 3.387107 21 H 1.089694 3.850874 2.955782 3.373016 3.384224 22 H 4.530398 1.125327 2.838056 5.055733 4.935443 23 H 3.617106 1.119397 3.439522 3.943873 3.433443 24 H 2.996170 3.427992 1.119509 4.715761 5.060596 25 H 4.260789 2.898549 1.124885 5.561451 5.838903 11 12 13 14 15 11 C 0.000000 12 O 1.218643 0.000000 13 O 3.402949 4.444876 0.000000 14 H 5.576263 6.414708 5.601650 0.000000 15 H 4.924537 5.927250 4.870108 1.816482 0.000000 16 H 3.674606 4.404388 3.104651 3.887968 4.238057 17 H 4.989830 5.656259 4.676137 2.819154 3.915610 18 H 2.624496 2.822424 5.162961 4.170230 4.050701 19 H 4.068674 5.182264 2.760330 2.932412 2.436015 20 H 3.375945 4.563455 2.936031 4.047350 2.592997 21 H 2.269762 2.934970 4.560638 4.734964 3.711358 22 H 4.593871 4.886659 5.709935 3.319736 4.401155 23 H 3.167123 3.315396 4.669411 4.404930 4.894525 24 H 4.185617 4.830101 5.706753 2.918851 2.330702 25 H 5.125706 5.649089 6.405298 2.137581 2.826444 16 17 18 19 20 16 H 0.000000 17 H 1.814953 0.000000 18 H 3.872542 4.201994 0.000000 19 H 2.407599 2.883526 4.266744 0.000000 20 H 3.968346 4.744721 4.042679 2.192665 0.000000 21 H 4.665220 5.363130 2.191620 4.083856 2.743633 22 H 2.924911 2.139585 2.922263 4.162186 5.308014 23 H 2.330244 2.820504 2.407824 4.046096 4.849259 24 H 4.761802 4.565327 2.439986 3.909594 3.423121 25 H 4.559581 3.724640 2.907791 4.218477 4.622921 21 22 23 24 25 21 H 0.000000 22 H 4.774008 0.000000 23 H 4.103050 1.816623 0.000000 24 H 2.453659 3.883162 4.244939 0.000000 25 H 3.969033 2.805560 3.910251 1.813818 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403841 -0.797768 0.769718 2 6 0 1.304960 -0.766429 -1.456440 3 6 0 1.432323 1.345307 -0.111371 4 6 0 1.421372 -1.330766 -0.134440 5 6 0 -0.767055 -0.669993 1.252225 6 6 0 -0.789251 0.689753 1.244588 7 6 0 1.406674 0.811474 -1.449875 8 6 0 2.349909 0.787144 0.847305 9 6 0 -1.658037 -1.143812 0.156480 10 8 0 -2.212437 -0.020305 -0.492953 11 6 0 -1.696875 1.126828 0.145745 12 8 0 -2.058294 2.205619 -0.290921 13 8 0 -1.982313 -2.238558 -0.269910 14 1 0 3.443629 -1.019022 0.401182 15 1 0 2.304810 -1.216868 1.802451 16 1 0 0.353156 -1.081858 -1.957064 17 1 0 2.161739 -1.092970 -2.108583 18 1 0 0.726024 2.135356 0.165926 19 1 0 0.739821 -2.131357 0.174972 20 1 0 -0.280526 -1.349301 1.951221 21 1 0 -0.329577 1.393860 1.937673 22 1 0 2.374448 1.032132 -1.980050 23 1 0 0.571146 1.235785 -2.062168 24 1 0 2.106448 1.103604 1.893193 25 1 0 3.406060 1.106168 0.627912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1517621 0.7154600 0.5879934 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0129864492 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001778 0.000073 -0.002298 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.692422748205E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 0.000246272 0.000575017 0.001856836 2 6 -0.000007085 -0.000853165 -0.000294624 3 6 0.000320910 0.001324950 -0.001872839 4 6 -0.000564048 -0.001512773 -0.001279245 5 6 0.000241031 0.002750586 0.000705076 6 6 -0.000630648 -0.000930109 0.001462264 7 6 0.000608778 0.000350706 0.000539229 8 6 -0.000157948 0.000026239 0.000388922 9 6 -0.000143291 -0.002014075 -0.001993625 10 8 -0.000157814 -0.000252328 0.002016521 11 6 0.000652243 0.000599041 -0.001374003 12 8 -0.000155507 0.000244797 -0.000231080 13 8 -0.000097952 -0.000233781 -0.000533231 14 1 0.000130339 0.000195459 0.000035399 15 1 -0.000036373 -0.000093564 -0.000016650 16 1 0.000013449 -0.000006298 -0.000057149 17 1 0.000025895 0.000094827 0.000050408 18 1 -0.000485033 0.000128720 0.000490034 19 1 -0.000001199 0.000175925 -0.000009226 20 1 -0.000015563 -0.000271093 0.000006398 21 1 0.000152031 -0.000001746 -0.000013231 22 1 0.000054331 -0.000067196 -0.000038217 23 1 -0.000169438 0.000035349 0.000091402 24 1 0.000086596 0.000087948 0.000076860 25 1 0.000090025 -0.000353436 -0.000006227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750586 RMS 0.000757320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084585 RMS 0.000324242 Search for a saddle point. Step number 71 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 49 50 51 52 55 56 67 68 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01825 0.00010 0.00096 0.00257 0.00435 Eigenvalues --- 0.00801 0.00899 0.01194 0.01352 0.01721 Eigenvalues --- 0.02026 0.02466 0.02687 0.02853 0.03333 Eigenvalues --- 0.03428 0.03667 0.03724 0.03965 0.04075 Eigenvalues --- 0.04084 0.04214 0.04318 0.04452 0.04984 Eigenvalues --- 0.05352 0.05567 0.05627 0.06526 0.06781 Eigenvalues --- 0.06983 0.07310 0.07660 0.08452 0.09263 Eigenvalues --- 0.09342 0.11200 0.11657 0.13199 0.15190 Eigenvalues --- 0.15802 0.16250 0.17394 0.23304 0.27988 Eigenvalues --- 0.31600 0.34878 0.35349 0.36349 0.36896 Eigenvalues --- 0.37476 0.37622 0.37669 0.38045 0.38055 Eigenvalues --- 0.38338 0.39470 0.39808 0.40706 0.42742 Eigenvalues --- 0.43609 0.44649 0.45868 0.49978 0.51596 Eigenvalues --- 0.70913 0.92220 1.29171 1.32100 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 0.55296 0.54797 0.18843 0.17136 -0.16287 D3 D27 A24 D21 D24 1 0.14809 -0.14572 -0.14340 -0.13943 -0.13827 RFO step: Lambda0=6.717522161D-06 Lambda=-1.35081916D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02885629 RMS(Int)= 0.00039227 Iteration 2 RMS(Cart)= 0.00049126 RMS(Int)= 0.00009624 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71676 0.00180 0.00000 0.00701 0.00704 2.72380 R2 3.00037 0.00022 0.00000 -0.00008 -0.00009 3.00028 R3 2.12620 0.00008 0.00000 -0.00015 -0.00015 2.12605 R4 2.11446 0.00003 0.00000 -0.00010 -0.00010 2.11436 R5 2.72521 0.00035 0.00000 0.00067 0.00064 2.72586 R6 2.98802 0.00097 0.00000 -0.00115 -0.00113 2.98689 R7 2.11788 0.00004 0.00000 -0.00032 -0.00032 2.11757 R8 2.12625 -0.00001 0.00000 0.00000 0.00000 2.12625 R9 5.07199 0.00013 0.00000 -0.02164 -0.02167 5.05032 R10 2.72359 0.00015 0.00000 0.00043 0.00046 2.72404 R11 2.72053 0.00086 0.00000 0.00354 0.00350 2.72403 R12 2.07003 0.00022 0.00000 0.00010 0.00010 2.07013 R13 5.05256 0.00017 0.00000 -0.00722 -0.00719 5.04537 R14 2.07112 -0.00011 0.00000 -0.00106 -0.00106 2.07006 R15 2.56993 -0.00017 0.00000 -0.00248 -0.00250 2.56743 R16 2.81500 0.00208 0.00000 0.00629 0.00630 2.82130 R17 2.05864 0.00014 0.00000 0.00053 0.00053 2.05917 R18 2.81707 0.00092 0.00000 0.00352 0.00350 2.82057 R19 2.05922 -0.00001 0.00000 -0.00005 -0.00005 2.05917 R20 2.12656 0.00004 0.00000 0.00002 0.00002 2.12658 R21 2.11535 -0.00004 0.00000 0.00062 0.00062 2.11598 R22 2.11557 0.00002 0.00000 -0.00050 -0.00050 2.11507 R23 2.12572 0.00000 0.00000 0.00021 0.00021 2.12594 R24 2.66672 -0.00081 0.00000 -0.00254 -0.00252 2.66420 R25 2.30317 0.00039 0.00000 -0.00027 -0.00027 2.30289 R26 2.66555 0.00003 0.00000 -0.00100 -0.00099 2.66456 R27 2.30290 0.00032 0.00000 -0.00002 -0.00002 2.30288 A1 1.95801 -0.00024 0.00000 0.00051 0.00011 1.95811 A2 1.93119 0.00014 0.00000 0.00021 0.00030 1.93149 A3 1.96181 0.00003 0.00000 -0.00361 -0.00350 1.95831 A4 1.81697 -0.00003 0.00000 -0.00196 -0.00180 1.81517 A5 1.90264 0.00011 0.00000 0.00498 0.00508 1.90772 A6 1.88647 -0.00001 0.00000 0.00008 0.00002 1.88649 A7 1.96223 -0.00009 0.00000 0.00052 0.00010 1.96233 A8 1.94755 0.00004 0.00000 0.00244 0.00255 1.95010 A9 1.93509 0.00005 0.00000 -0.00246 -0.00235 1.93274 A10 1.91489 -0.00001 0.00000 -0.00319 -0.00302 1.91188 A11 1.81629 0.00001 0.00000 0.00161 0.00170 1.81799 A12 1.88190 0.00000 0.00000 0.00098 0.00092 1.88282 A13 1.94334 -0.00004 0.00000 -0.00866 -0.00869 1.93465 A14 1.66739 -0.00008 0.00000 0.01201 0.01198 1.67937 A15 1.06395 0.00005 0.00000 0.00649 0.00668 1.07063 A16 2.07850 -0.00018 0.00000 -0.00599 -0.00608 2.07242 A17 2.08376 0.00039 0.00000 0.01109 0.01119 2.09495 A18 2.12002 -0.00021 0.00000 -0.00463 -0.00470 2.11531 A19 2.07900 -0.00007 0.00000 -0.00165 -0.00176 2.07724 A20 1.71283 -0.00006 0.00000 -0.00123 -0.00121 1.71162 A21 2.11558 0.00001 0.00000 -0.00088 -0.00083 2.11475 A22 1.88878 -0.00005 0.00000 0.00336 0.00328 1.89206 A23 2.08800 0.00006 0.00000 0.00259 0.00265 2.09065 A24 1.07597 0.00009 0.00000 -0.00003 0.00002 1.07598 A25 1.83128 0.00011 0.00000 -0.00377 -0.00401 1.82727 A26 1.60026 -0.00013 0.00000 0.01008 0.01022 1.61048 A27 1.38281 -0.00006 0.00000 -0.00416 -0.00407 1.37874 A28 1.87983 0.00037 0.00000 0.00306 0.00303 1.88286 A29 2.25799 -0.00004 0.00000 0.00306 0.00307 2.26106 A30 2.14214 -0.00033 0.00000 -0.00631 -0.00629 2.13585 A31 1.80651 0.00020 0.00000 0.00788 0.00762 1.81413 A32 1.63078 -0.00018 0.00000 -0.01926 -0.01919 1.61159 A33 1.38406 -0.00008 0.00000 0.00607 0.00619 1.39025 A34 1.88308 -0.00005 0.00000 -0.00059 -0.00055 1.88252 A35 2.25958 0.00006 0.00000 0.00158 0.00152 2.26110 A36 2.13675 -0.00001 0.00000 -0.00069 -0.00067 2.13608 A37 1.95479 0.00019 0.00000 0.00553 0.00518 1.95997 A38 1.82249 0.00000 0.00000 -0.00066 -0.00059 1.82190 A39 1.90496 -0.00013 0.00000 -0.00006 0.00009 1.90505 A40 1.92795 0.00003 0.00000 0.00087 0.00093 1.92888 A41 1.96153 -0.00016 0.00000 -0.00539 -0.00527 1.95626 A42 1.88586 0.00007 0.00000 -0.00008 -0.00014 1.88573 A43 1.95641 0.00032 0.00000 0.00372 0.00326 1.95968 A44 1.91263 -0.00011 0.00000 -0.00141 -0.00131 1.91132 A45 1.81489 -0.00026 0.00000 -0.00319 -0.00299 1.81190 A46 1.95402 -0.00011 0.00000 0.00138 0.00152 1.95554 A47 1.93755 0.00006 0.00000 -0.00214 -0.00203 1.93552 A48 1.88202 0.00007 0.00000 0.00123 0.00115 1.88317 A49 1.89680 -0.00114 0.00000 -0.00589 -0.00588 1.89092 A50 2.34926 0.00107 0.00000 0.00671 0.00670 2.35596 A51 2.03711 0.00007 0.00000 -0.00080 -0.00081 2.03630 A52 1.87077 0.00142 0.00000 0.00630 0.00631 1.87708 A53 1.89427 -0.00061 0.00000 -0.00289 -0.00292 1.89135 A54 2.35215 0.00037 0.00000 0.00349 0.00350 2.35565 A55 2.03675 0.00024 0.00000 -0.00058 -0.00057 2.03618 D1 0.85257 -0.00001 0.00000 -0.02367 -0.02367 0.82890 D2 -1.17513 0.00012 0.00000 -0.02622 -0.02609 -1.20122 D3 -2.25180 0.00005 0.00000 -0.02558 -0.02551 -2.27731 D4 -1.16818 0.00008 0.00000 -0.02168 -0.02169 -1.18988 D5 3.08731 0.00021 0.00000 -0.02423 -0.02411 3.06320 D6 2.01064 0.00014 0.00000 -0.02358 -0.02353 1.98711 D7 3.00413 -0.00003 0.00000 -0.01945 -0.01954 2.98459 D8 0.97643 0.00010 0.00000 -0.02200 -0.02196 0.95447 D9 -0.10024 0.00003 0.00000 -0.02135 -0.02137 -0.12161 D10 -0.11130 0.00004 0.00000 0.05019 0.05019 -0.06111 D11 2.06938 0.00005 0.00000 0.05359 0.05352 2.12290 D12 -2.20562 -0.00005 0.00000 0.05276 0.05276 -2.15286 D13 1.97750 0.00007 0.00000 0.04950 0.04950 2.02700 D14 -2.12501 0.00008 0.00000 0.05291 0.05284 -2.07217 D15 -0.11683 -0.00002 0.00000 0.05207 0.05207 -0.06475 D16 -2.29575 0.00009 0.00000 0.05080 0.05086 -2.24489 D17 -0.11508 0.00010 0.00000 0.05421 0.05420 -0.06088 D18 1.89311 0.00000 0.00000 0.05337 0.05343 1.94654 D19 -0.72919 0.00002 0.00000 -0.02805 -0.02795 -0.75714 D20 1.20336 -0.00013 0.00000 -0.02813 -0.02813 1.17524 D21 2.37577 -0.00005 0.00000 -0.02625 -0.02621 2.34956 D22 -2.88929 0.00007 0.00000 -0.02610 -0.02599 -2.91528 D23 -0.95673 -0.00008 0.00000 -0.02618 -0.02617 -0.98290 D24 0.21568 0.00001 0.00000 -0.02430 -0.02426 0.19142 D25 1.29582 0.00001 0.00000 -0.02731 -0.02727 1.26855 D26 -3.05480 -0.00014 0.00000 -0.02738 -0.02745 -3.08225 D27 -1.88240 -0.00006 0.00000 -0.02551 -0.02554 -1.90793 D28 -0.12117 -0.00006 0.00000 0.04560 0.04563 -0.07554 D29 1.96542 0.00008 0.00000 0.04914 0.04912 2.01454 D30 -2.30472 0.00010 0.00000 0.04868 0.04871 -2.25601 D31 2.05697 -0.00008 0.00000 0.04676 0.04676 2.10373 D32 -2.13962 0.00006 0.00000 0.05030 0.05025 -2.08937 D33 -0.12657 0.00008 0.00000 0.04984 0.04984 -0.07674 D34 -2.21645 -0.00008 0.00000 0.04729 0.04734 -2.16910 D35 -0.12985 0.00006 0.00000 0.05083 0.05084 -0.07901 D36 1.88319 0.00008 0.00000 0.05037 0.05042 1.93361 D37 1.05100 -0.00031 0.00000 -0.02759 -0.02770 1.02330 D38 -0.85711 -0.00024 0.00000 -0.02283 -0.02289 -0.88000 D39 -2.99282 -0.00026 0.00000 -0.02541 -0.02545 -3.01827 D40 -1.11695 -0.00004 0.00000 -0.02391 -0.02384 -1.14079 D41 -3.02506 0.00002 0.00000 -0.01915 -0.01902 -3.04409 D42 1.12241 0.00000 0.00000 -0.02173 -0.02159 1.10083 D43 3.01776 0.00017 0.00000 -0.00969 -0.00977 3.00799 D44 1.10964 0.00024 0.00000 -0.00493 -0.00495 1.10469 D45 -1.02607 0.00021 0.00000 -0.00751 -0.00751 -1.03358 D46 -1.04792 0.00029 0.00000 -0.02640 -0.02638 -1.07430 D47 -3.07150 0.00015 0.00000 -0.02951 -0.02943 -3.10092 D48 1.10405 0.00015 0.00000 -0.02635 -0.02633 1.07772 D49 0.86544 0.00005 0.00000 -0.02080 -0.02088 0.84456 D50 -1.15813 -0.00009 0.00000 -0.02391 -0.02393 -1.18206 D51 3.01742 -0.00009 0.00000 -0.02075 -0.02083 2.99659 D52 -2.23104 0.00017 0.00000 -0.03219 -0.03225 -2.26329 D53 2.02857 0.00003 0.00000 -0.03530 -0.03530 1.99328 D54 -0.07906 0.00003 0.00000 -0.03215 -0.03220 -0.11126 D55 1.32178 -0.00016 0.00000 -0.03435 -0.03448 1.28730 D56 -0.83586 -0.00017 0.00000 -0.03634 -0.03637 -0.87223 D57 -2.94017 -0.00023 0.00000 -0.03736 -0.03747 -2.97765 D58 -0.74101 0.00001 0.00000 -0.02959 -0.02959 -0.77059 D59 -2.89865 0.00000 0.00000 -0.03158 -0.03148 -2.93013 D60 1.28022 -0.00006 0.00000 -0.03260 -0.03258 1.24764 D61 2.35450 -0.00009 0.00000 -0.01753 -0.01765 2.33685 D62 0.19686 -0.00011 0.00000 -0.01952 -0.01955 0.17731 D63 -1.90745 -0.00017 0.00000 -0.02054 -0.02064 -1.92810 D64 1.14802 -0.00017 0.00000 -0.02834 -0.02834 1.11968 D65 3.04745 0.00020 0.00000 -0.02268 -0.02272 3.02473 D66 -1.08844 -0.00011 0.00000 -0.03085 -0.03092 -1.11936 D67 -1.02269 -0.00004 0.00000 -0.02721 -0.02706 -1.04975 D68 0.87674 0.00033 0.00000 -0.02155 -0.02144 0.85530 D69 3.02403 0.00002 0.00000 -0.02972 -0.02964 2.99440 D70 -3.02020 -0.00014 0.00000 -0.02868 -0.02864 -3.04885 D71 -1.12078 0.00022 0.00000 -0.02301 -0.02302 -1.14379 D72 1.02652 -0.00008 0.00000 -0.03118 -0.03122 0.99530 D73 -0.02357 0.00009 0.00000 0.02848 0.02856 0.00499 D74 1.69003 -0.00004 0.00000 0.01016 0.01022 1.70025 D75 -1.54477 0.00001 0.00000 0.01381 0.01390 -1.53087 D76 -1.71174 0.00008 0.00000 0.01786 0.01788 -1.69386 D77 0.00187 -0.00005 0.00000 -0.00046 -0.00047 0.00140 D78 3.05025 0.00001 0.00000 0.00318 0.00322 3.05347 D79 1.51576 0.00009 0.00000 0.02068 0.02066 1.53642 D80 -3.05382 -0.00004 0.00000 0.00236 0.00232 -3.05150 D81 -0.00544 0.00001 0.00000 0.00601 0.00601 0.00057 D82 -1.86017 -0.00010 0.00000 -0.00080 -0.00066 -1.86083 D83 1.27664 -0.00005 0.00000 0.00261 0.00273 1.27937 D84 -0.00571 0.00002 0.00000 -0.00097 -0.00099 -0.00670 D85 3.13111 0.00007 0.00000 0.00244 0.00240 3.13350 D86 3.05696 0.00002 0.00000 -0.00304 -0.00302 3.05394 D87 -0.08941 0.00007 0.00000 0.00037 0.00037 -0.08904 D88 1.84180 0.00021 0.00000 0.00327 0.00310 1.84490 D89 -1.29354 0.00004 0.00000 -0.00145 -0.00159 -1.29513 D90 0.00255 0.00006 0.00000 0.00176 0.00178 0.00433 D91 -3.13279 -0.00011 0.00000 -0.00296 -0.00291 -3.13570 D92 -3.05381 0.00001 0.00000 -0.00172 -0.00172 -3.05553 D93 0.09404 -0.00016 0.00000 -0.00644 -0.00641 0.08762 D94 0.00719 0.00003 0.00000 0.00206 0.00211 0.00930 D95 -3.13059 -0.00002 0.00000 -0.00068 -0.00060 -3.13119 D96 -0.00606 -0.00006 0.00000 -0.00236 -0.00241 -0.00846 D97 3.13057 0.00008 0.00000 0.00141 0.00133 3.13189 Item Value Threshold Converged? Maximum Force 0.002085 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.125113 0.001800 NO RMS Displacement 0.028848 0.001200 NO Predicted change in Energy=-6.979177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.418977 -0.528812 2.402894 2 6 0 2.931849 -0.951205 0.008348 3 6 0 2.463563 1.392617 0.778010 4 6 0 2.139272 -1.237152 1.179138 5 6 0 -0.332819 -0.315618 0.769390 6 6 0 -0.174690 1.019226 0.571785 7 6 0 3.171685 0.597915 -0.194071 8 6 0 2.563505 1.035165 2.170903 9 6 0 -0.418856 -0.970192 -0.569670 10 8 0 -0.314546 0.028560 -1.559238 11 6 0 -0.156071 1.265030 -0.900302 12 8 0 -0.038321 2.250461 -1.607497 13 8 0 -0.550963 -2.116599 -0.961310 14 1 0 3.417871 -0.835603 2.819834 15 1 0 1.642940 -0.716305 3.186784 16 1 0 2.474070 -1.383882 -0.918422 17 1 0 3.967293 -1.378605 0.114062 18 1 0 1.838396 2.230488 0.450628 19 1 0 1.318332 -1.959786 1.117330 20 1 0 -0.468215 -0.868196 1.698744 21 1 0 -0.148098 1.830008 1.299314 22 1 0 4.283217 0.726740 -0.074553 23 1 0 2.901045 0.877421 -1.244032 24 1 0 1.811961 1.577206 2.798664 25 1 0 3.586566 1.273089 2.573838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485016 0.000000 3 C 2.516769 2.511011 0.000000 4 C 1.441374 1.442461 2.679879 0.000000 5 C 3.207205 3.411922 3.276873 2.669896 0.000000 6 C 3.532207 3.721646 2.672513 3.288546 1.358625 7 C 2.929216 1.580592 1.441502 2.513772 3.747578 8 C 1.587681 2.959390 1.441496 2.515352 3.489633 9 C 4.133310 3.400249 3.963263 3.110243 1.492967 10 O 4.845751 3.735820 3.878308 3.888695 2.353997 11 C 4.556297 3.908017 3.113759 3.981656 2.305984 12 O 5.463141 4.656559 3.561736 4.966959 3.510141 13 O 4.760197 3.798468 4.942388 3.548564 2.507278 14 H 1.125055 2.855526 3.169340 2.118476 4.306086 15 H 1.118871 3.437866 3.305022 2.132668 3.147692 16 H 3.430062 1.120569 3.253759 2.129173 3.445072 17 H 2.891052 1.125162 3.222065 2.120391 4.477763 18 H 3.429599 3.393291 1.095463 3.556090 3.361315 19 H 2.216254 2.202388 3.558834 1.095428 2.355982 20 H 2.991135 3.797995 3.815017 2.684233 1.089667 21 H 3.656747 4.346012 2.698859 3.828051 2.217804 22 H 3.345077 2.156054 2.116931 3.166246 4.806926 23 H 3.938267 2.216591 2.132011 3.305067 3.991877 24 H 2.227199 3.928470 2.131126 3.263527 3.507252 25 H 2.153910 3.458016 2.121419 3.215767 4.597999 6 7 8 9 10 6 C 0.000000 7 C 3.458650 0.000000 8 C 3.170984 2.480760 0.000000 9 C 2.306582 3.935990 4.519587 0.000000 10 O 2.354196 3.787037 4.817715 1.409834 0.000000 11 C 1.492584 3.466665 4.108677 2.274773 1.410025 12 O 2.506752 3.877218 4.745814 3.405070 2.239525 13 O 3.510749 4.670690 5.426258 1.218639 2.239445 14 H 4.626079 3.346521 2.156578 5.121262 5.818418 15 H 3.626854 3.936295 2.224208 4.292600 5.187611 16 H 3.874477 2.222358 3.924757 2.943092 3.190928 17 H 4.807819 2.152805 3.468069 4.457869 4.807723 18 H 2.352520 2.204220 2.216737 4.047289 3.677392 19 H 3.376574 3.420018 3.410308 2.615930 3.712658 20 H 2.217782 4.356731 3.610684 2.271242 3.382637 21 H 1.089667 3.843073 2.957065 3.377504 3.382934 22 H 4.514004 1.125338 2.845102 5.023367 4.881718 23 H 3.574555 1.119726 3.435199 3.858780 3.340651 24 H 3.035969 3.429916 1.119246 4.776134 5.090348 25 H 4.268455 2.879115 1.124997 5.563933 5.818062 11 12 13 14 15 11 C 0.000000 12 O 1.218632 0.000000 13 O 3.405154 4.444274 0.000000 14 H 5.570021 6.408612 5.629355 0.000000 15 H 4.885325 5.883322 4.897012 1.816387 0.000000 16 H 3.732922 4.471620 3.112802 3.894346 4.241363 17 H 5.001987 5.672639 4.702733 2.813880 3.909333 18 H 2.595192 2.785381 5.157496 4.184351 4.025958 19 H 4.079724 5.195322 2.799928 2.927519 2.436034 20 H 3.376852 4.565311 2.939599 4.044696 2.587337 21 H 2.271029 2.939113 4.566008 4.704636 3.640614 22 H 4.547406 4.831908 5.678046 3.401061 4.437315 23 H 3.100702 3.264540 4.578257 4.440333 4.873902 24 H 4.201541 4.826082 5.776245 2.898456 2.332252 25 H 5.106569 5.619486 6.411427 2.129684 2.847994 16 17 18 19 20 16 H 0.000000 17 H 1.815425 0.000000 18 H 3.916893 4.203692 0.000000 19 H 2.410743 2.891594 4.274735 0.000000 20 H 3.971465 4.737665 4.059568 2.172870 0.000000 21 H 4.703532 5.351305 2.197000 4.067687 2.746330 22 H 2.905143 2.137255 2.917914 4.174752 5.316438 23 H 2.324182 2.840942 2.414930 4.016311 4.801981 24 H 4.798246 4.537551 2.437365 3.947261 3.519804 25 H 4.526922 3.636885 2.912169 4.209249 4.668205 21 22 23 24 25 21 H 0.000000 22 H 4.768780 0.000000 23 H 4.083296 1.816806 0.000000 24 H 2.480683 3.884041 4.244902 0.000000 25 H 3.985259 2.792453 3.899054 1.814458 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405070 -0.773847 0.792671 2 6 0 1.317819 -0.802289 -1.441692 3 6 0 1.411186 1.342350 -0.139010 4 6 0 1.429844 -1.337271 -0.106800 5 6 0 -0.766764 -0.669633 1.256109 6 6 0 -0.777561 0.688928 1.248346 7 6 0 1.366104 0.777401 -1.464426 8 6 0 2.360262 0.813126 0.808137 9 6 0 -1.662818 -1.141416 0.159087 10 8 0 -2.206299 -0.012030 -0.486475 11 6 0 -1.682303 1.133245 0.147515 12 8 0 -2.039220 2.212699 -0.291181 13 8 0 -2.000412 -2.231350 -0.268880 14 1 0 3.448716 -1.013341 0.447425 15 1 0 2.288130 -1.157372 1.837230 16 1 0 0.386016 -1.156227 -1.953695 17 1 0 2.197161 -1.113691 -2.070800 18 1 0 0.711124 2.136492 0.142577 19 1 0 0.755405 -2.137363 0.217158 20 1 0 -0.288908 -1.355709 1.954913 21 1 0 -0.310355 1.390490 1.938927 22 1 0 2.308828 1.020235 -2.028951 23 1 0 0.497855 1.162958 -2.057112 24 1 0 2.158995 1.171271 1.849259 25 1 0 3.409452 1.114149 0.535732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1516518 0.7176606 0.5890588 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1631417307 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005612 -0.001574 0.000454 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.696824047128E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 -0.000304948 -0.000348857 -0.001139174 2 6 -0.000370681 -0.000937784 0.000435642 3 6 0.000480626 0.000066899 0.000918703 4 6 0.000428815 0.000460108 0.000648286 5 6 0.000006139 -0.001179555 0.000003986 6 6 0.000247946 0.000632603 -0.000386293 7 6 -0.000063419 0.001050653 -0.000446996 8 6 -0.000352465 -0.000123250 -0.000189129 9 6 -0.000080921 0.000657373 0.000432096 10 8 0.000060171 -0.000072286 -0.000558241 11 6 -0.000105080 -0.000339209 0.000253122 12 8 0.000008144 0.000194983 0.000116364 13 8 0.000057265 -0.000143565 0.000195799 14 1 -0.000043202 -0.000046893 0.000006240 15 1 0.000014816 0.000108707 -0.000038905 16 1 -0.000038371 -0.000072740 0.000042410 17 1 0.000041622 0.000037020 0.000027704 18 1 0.000063459 -0.000141813 -0.000128515 19 1 -0.000005560 0.000001891 -0.000089446 20 1 -0.000099181 0.000169044 0.000046795 21 1 -0.000005965 -0.000060993 0.000027590 22 1 -0.000014576 -0.000023570 0.000028152 23 1 0.000028578 0.000043375 -0.000077346 24 1 0.000010465 -0.000011154 -0.000006582 25 1 0.000036321 0.000079015 -0.000122263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179555 RMS 0.000356022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000996789 RMS 0.000151425 Search for a saddle point. Step number 72 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 46 49 50 51 52 54 56 57 66 67 68 69 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01765 -0.00002 0.00124 0.00322 0.00430 Eigenvalues --- 0.00804 0.00887 0.01229 0.01351 0.01709 Eigenvalues --- 0.02002 0.02463 0.02682 0.02830 0.03327 Eigenvalues --- 0.03422 0.03673 0.03725 0.03965 0.04075 Eigenvalues --- 0.04089 0.04218 0.04324 0.04451 0.04984 Eigenvalues --- 0.05346 0.05557 0.05616 0.06525 0.06782 Eigenvalues --- 0.06956 0.07306 0.07663 0.08453 0.09258 Eigenvalues --- 0.09348 0.11199 0.11669 0.13216 0.15230 Eigenvalues --- 0.15815 0.16297 0.17325 0.23382 0.28015 Eigenvalues --- 0.31624 0.34966 0.35394 0.36365 0.36903 Eigenvalues --- 0.37480 0.37622 0.37669 0.38049 0.38056 Eigenvalues --- 0.38338 0.39480 0.39816 0.40713 0.42761 Eigenvalues --- 0.43633 0.44727 0.45878 0.49999 0.51659 Eigenvalues --- 0.70913 0.92207 1.29172 1.32102 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 0.54813 0.54623 0.19357 0.17554 -0.15910 D3 D27 A24 D21 D24 1 0.15264 -0.15103 -0.14474 -0.14362 -0.14245 RFO step: Lambda0=8.924220820D-08 Lambda=-8.99465454D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07634752 RMS(Int)= 0.00336367 Iteration 2 RMS(Cart)= 0.00406946 RMS(Int)= 0.00091089 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00091088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72380 -0.00100 0.00000 -0.00683 -0.00670 2.71711 R2 3.00028 0.00003 0.00000 -0.00077 -0.00059 2.99969 R3 2.12605 -0.00002 0.00000 0.00035 0.00035 2.12639 R4 2.11436 -0.00006 0.00000 0.00114 0.00114 2.11550 R5 2.72586 -0.00037 0.00000 -0.00346 -0.00340 2.72246 R6 2.98689 0.00090 0.00000 0.00556 0.00549 2.99238 R7 2.11757 0.00001 0.00000 -0.00161 -0.00161 2.11596 R8 2.12625 0.00003 0.00000 0.00023 0.00023 2.12648 R9 5.05032 0.00000 0.00000 0.01748 0.01740 5.06771 R10 2.72404 -0.00003 0.00000 0.00169 0.00157 2.72562 R11 2.72403 -0.00050 0.00000 -0.00612 -0.00611 2.71792 R12 2.07013 -0.00011 0.00000 -0.00017 -0.00017 2.06996 R13 5.04537 -0.00014 0.00000 -0.00676 -0.00673 5.03864 R14 2.07006 0.00001 0.00000 0.00071 0.00071 2.07077 R15 2.56743 0.00033 0.00000 0.00373 0.00344 2.57087 R16 2.82130 -0.00051 0.00000 -0.00619 -0.00623 2.81507 R17 2.05917 -0.00003 0.00000 -0.00042 -0.00042 2.05875 R18 2.82057 -0.00021 0.00000 -0.00310 -0.00315 2.81742 R19 2.05917 -0.00003 0.00000 -0.00044 -0.00044 2.05873 R20 2.12658 -0.00001 0.00000 -0.00035 -0.00035 2.12623 R21 2.11598 0.00008 0.00000 0.00124 0.00124 2.11721 R22 2.11507 -0.00002 0.00000 -0.00120 -0.00120 2.11387 R23 2.12594 0.00001 0.00000 0.00059 0.00059 2.12653 R24 2.66420 0.00031 0.00000 0.00246 0.00259 2.66679 R25 2.30289 0.00007 0.00000 0.00034 0.00034 2.30323 R26 2.66456 0.00023 0.00000 0.00082 0.00095 2.66551 R27 2.30288 0.00009 0.00000 0.00053 0.00053 2.30341 A1 1.95811 0.00032 0.00000 0.00898 0.00454 1.96265 A2 1.93149 -0.00009 0.00000 0.00343 0.00446 1.93595 A3 1.95831 -0.00005 0.00000 -0.00414 -0.00282 1.95549 A4 1.81517 -0.00007 0.00000 -0.00409 -0.00301 1.81216 A5 1.90772 -0.00016 0.00000 0.00064 0.00239 1.91011 A6 1.88649 0.00005 0.00000 -0.00526 -0.00591 1.88057 A7 1.96233 0.00000 0.00000 0.00078 -0.00371 1.95862 A8 1.95010 -0.00007 0.00000 0.00441 0.00575 1.95586 A9 1.93274 0.00003 0.00000 -0.00350 -0.00246 1.93028 A10 1.91188 0.00011 0.00000 -0.00754 -0.00590 1.90598 A11 1.81799 -0.00007 0.00000 0.00100 0.00224 1.82023 A12 1.88282 0.00002 0.00000 0.00469 0.00402 1.88684 A13 1.93465 0.00003 0.00000 -0.04474 -0.04492 1.88973 A14 1.67937 -0.00016 0.00000 0.03338 0.03356 1.71293 A15 1.07063 0.00004 0.00000 -0.00084 -0.00075 1.06988 A16 2.07242 0.00008 0.00000 0.00580 0.00459 2.07701 A17 2.09495 -0.00014 0.00000 -0.00981 -0.00944 2.08550 A18 2.11531 0.00006 0.00000 0.00373 0.00450 2.11982 A19 2.07724 0.00002 0.00000 0.00229 0.00084 2.07808 A20 1.71162 -0.00013 0.00000 -0.02512 -0.02491 1.68671 A21 2.11475 0.00001 0.00000 -0.00107 -0.00028 2.11447 A22 1.89206 0.00012 0.00000 0.03506 0.03496 1.92702 A23 2.09065 -0.00003 0.00000 -0.00099 -0.00037 2.09028 A24 1.07598 -0.00003 0.00000 -0.00338 -0.00314 1.07285 A25 1.82727 -0.00007 0.00000 -0.01517 -0.01606 1.81121 A26 1.61048 0.00002 0.00000 0.01585 0.01625 1.62673 A27 1.37874 0.00008 0.00000 0.00841 0.00874 1.38749 A28 1.88286 -0.00007 0.00000 -0.00268 -0.00258 1.88028 A29 2.26106 -0.00007 0.00000 -0.00277 -0.00288 2.25818 A30 2.13585 0.00013 0.00000 0.00472 0.00470 2.14055 A31 1.81413 0.00004 0.00000 0.01388 0.01292 1.82705 A32 1.61159 0.00005 0.00000 -0.02456 -0.02406 1.58753 A33 1.39025 -0.00003 0.00000 0.00541 0.00583 1.39608 A34 1.88252 -0.00001 0.00000 -0.00032 -0.00021 1.88231 A35 2.26110 -0.00008 0.00000 -0.00304 -0.00326 2.25784 A36 2.13608 0.00008 0.00000 0.00366 0.00378 2.13986 A37 1.95997 -0.00023 0.00000 0.00394 -0.00079 1.95918 A38 1.82190 0.00000 0.00000 -0.00766 -0.00627 1.81563 A39 1.90505 0.00015 0.00000 0.00760 0.00925 1.91430 A40 1.92888 0.00003 0.00000 0.00257 0.00372 1.93260 A41 1.95626 0.00009 0.00000 -0.00447 -0.00311 1.95314 A42 1.88573 -0.00004 0.00000 -0.00229 -0.00298 1.88275 A43 1.95968 -0.00004 0.00000 -0.00144 -0.00587 1.95381 A44 1.91132 0.00000 0.00000 -0.00700 -0.00511 1.90621 A45 1.81190 0.00010 0.00000 0.00614 0.00708 1.81898 A46 1.95554 0.00005 0.00000 0.00716 0.00843 1.96397 A47 1.93552 -0.00012 0.00000 -0.00888 -0.00781 1.92771 A48 1.88317 0.00001 0.00000 0.00398 0.00335 1.88653 A49 1.89092 0.00028 0.00000 0.00579 0.00565 1.89657 A50 2.35596 -0.00041 0.00000 -0.00804 -0.00797 2.34799 A51 2.03630 0.00012 0.00000 0.00225 0.00232 2.03862 A52 1.87708 -0.00034 0.00000 -0.00623 -0.00617 1.87091 A53 1.89135 0.00013 0.00000 0.00347 0.00332 1.89467 A54 2.35565 -0.00030 0.00000 -0.00615 -0.00607 2.34958 A55 2.03618 0.00017 0.00000 0.00268 0.00275 2.03893 D1 0.82890 -0.00001 0.00000 -0.08480 -0.08563 0.74327 D2 -1.20122 -0.00008 0.00000 -0.11135 -0.11151 -1.31273 D3 -2.27731 0.00004 0.00000 -0.09220 -0.09242 -2.36973 D4 -1.18988 -0.00005 0.00000 -0.08742 -0.08753 -1.27741 D5 3.06320 -0.00012 0.00000 -0.11397 -0.11342 2.94978 D6 1.98711 -0.00001 0.00000 -0.09481 -0.09433 1.89278 D7 2.98459 -0.00002 0.00000 -0.08027 -0.08116 2.90342 D8 0.95447 -0.00008 0.00000 -0.10682 -0.10705 0.84742 D9 -0.12161 0.00003 0.00000 -0.08767 -0.08796 -0.20957 D10 -0.06111 -0.00004 0.00000 0.16017 0.16015 0.09904 D11 2.12290 0.00000 0.00000 0.16317 0.16306 2.28596 D12 -2.15286 0.00006 0.00000 0.16779 0.16824 -1.98463 D13 2.02700 -0.00003 0.00000 0.16644 0.16601 2.19302 D14 -2.07217 0.00001 0.00000 0.16945 0.16892 -1.90325 D15 -0.06475 0.00007 0.00000 0.17407 0.17409 0.10934 D16 -2.24489 -0.00008 0.00000 0.15863 0.15876 -2.08613 D17 -0.06088 -0.00004 0.00000 0.16163 0.16167 0.10079 D18 1.94654 0.00002 0.00000 0.16625 0.16684 2.11338 D19 -0.75714 0.00010 0.00000 -0.08754 -0.08693 -0.84407 D20 1.17524 0.00004 0.00000 -0.09309 -0.09309 1.08215 D21 2.34956 0.00006 0.00000 -0.08025 -0.08023 2.26933 D22 -2.91528 0.00002 0.00000 -0.08154 -0.08072 -2.99600 D23 -0.98290 -0.00004 0.00000 -0.08709 -0.08688 -1.06978 D24 0.19142 -0.00002 0.00000 -0.07425 -0.07402 0.11740 D25 1.26855 0.00003 0.00000 -0.08806 -0.08802 1.18053 D26 -3.08225 -0.00003 0.00000 -0.09361 -0.09418 3.10675 D27 -1.90793 -0.00001 0.00000 -0.08077 -0.08132 -1.98925 D28 -0.07554 0.00006 0.00000 0.16606 0.16596 0.09041 D29 2.01454 -0.00002 0.00000 0.16650 0.16615 2.18069 D30 -2.25601 0.00000 0.00000 0.16340 0.16365 -2.09236 D31 2.10373 0.00004 0.00000 0.16669 0.16636 2.27009 D32 -2.08937 -0.00004 0.00000 0.16713 0.16655 -1.92282 D33 -0.07674 -0.00002 0.00000 0.16403 0.16406 0.08732 D34 -2.16910 0.00007 0.00000 0.16924 0.16949 -1.99961 D35 -0.07901 -0.00001 0.00000 0.16967 0.16968 0.09067 D36 1.93361 0.00001 0.00000 0.16657 0.16719 2.10080 D37 1.02330 0.00016 0.00000 -0.01922 -0.02022 1.00307 D38 -0.88000 0.00015 0.00000 -0.01389 -0.01480 -0.89480 D39 -3.01827 0.00007 0.00000 -0.02192 -0.02287 -3.04115 D40 -1.14079 0.00014 0.00000 -0.02624 -0.02503 -1.16582 D41 -3.04409 0.00013 0.00000 -0.02090 -0.01961 -3.06370 D42 1.10083 0.00005 0.00000 -0.02894 -0.02768 1.07314 D43 3.00799 -0.00001 0.00000 -0.01147 -0.01139 2.99660 D44 1.10469 -0.00002 0.00000 -0.00613 -0.00597 1.09872 D45 -1.03358 -0.00009 0.00000 -0.01417 -0.01404 -1.04762 D46 -1.07430 -0.00005 0.00000 -0.10421 -0.10386 -1.17816 D47 -3.10092 0.00008 0.00000 -0.09875 -0.09794 3.08432 D48 1.07772 0.00004 0.00000 -0.09460 -0.09462 0.98310 D49 0.84456 -0.00018 0.00000 -0.08991 -0.09048 0.75409 D50 -1.18206 -0.00006 0.00000 -0.08445 -0.08456 -1.26662 D51 2.99659 -0.00009 0.00000 -0.08030 -0.08124 2.91535 D52 -2.26329 -0.00009 0.00000 -0.08045 -0.08041 -2.34370 D53 1.99328 0.00004 0.00000 -0.07499 -0.07449 1.91878 D54 -0.11126 0.00000 0.00000 -0.07084 -0.07117 -0.18243 D55 1.28730 0.00001 0.00000 -0.11393 -0.11349 1.17381 D56 -0.87223 0.00000 0.00000 -0.10905 -0.10868 -0.98091 D57 -2.97765 0.00003 0.00000 -0.11284 -0.11324 -3.09089 D58 -0.77059 0.00004 0.00000 -0.08469 -0.08366 -0.85426 D59 -2.93013 0.00004 0.00000 -0.07981 -0.07885 -3.00898 D60 1.24764 0.00007 0.00000 -0.08360 -0.08341 1.16423 D61 2.33685 -0.00006 0.00000 -0.09454 -0.09422 2.24263 D62 0.17731 -0.00006 0.00000 -0.08965 -0.08940 0.08792 D63 -1.92810 -0.00003 0.00000 -0.09345 -0.09396 -2.02206 D64 1.11968 -0.00004 0.00000 -0.02753 -0.02868 1.09100 D65 3.02473 -0.00012 0.00000 -0.02772 -0.02896 2.99577 D66 -1.11936 0.00001 0.00000 -0.02680 -0.02789 -1.14725 D67 -1.04975 -0.00005 0.00000 -0.03153 -0.03069 -1.08044 D68 0.85530 -0.00013 0.00000 -0.03173 -0.03096 0.82434 D69 2.99440 0.00000 0.00000 -0.03081 -0.02990 2.96450 D70 -3.04885 0.00005 0.00000 -0.01452 -0.01457 -3.06342 D71 -1.14379 -0.00003 0.00000 -0.01472 -0.01485 -1.15865 D72 0.99530 0.00010 0.00000 -0.01380 -0.01379 0.98151 D73 0.00499 -0.00006 0.00000 0.03691 0.03685 0.04184 D74 1.70025 0.00001 0.00000 0.01499 0.01511 1.71537 D75 -1.53087 -0.00003 0.00000 0.01911 0.01939 -1.51148 D76 -1.69386 -0.00003 0.00000 0.02582 0.02563 -1.66823 D77 0.00140 0.00003 0.00000 0.00390 0.00389 0.00530 D78 3.05347 0.00000 0.00000 0.00803 0.00817 3.06164 D79 1.53642 -0.00002 0.00000 0.03496 0.03464 1.57106 D80 -3.05150 0.00005 0.00000 0.01304 0.01290 -3.03860 D81 0.00057 0.00001 0.00000 0.01716 0.01718 0.01774 D82 -1.86083 0.00007 0.00000 0.00971 0.01041 -1.85043 D83 1.27937 0.00002 0.00000 0.00656 0.00715 1.28652 D84 -0.00670 -0.00001 0.00000 -0.00122 -0.00133 -0.00802 D85 3.13350 -0.00005 0.00000 -0.00437 -0.00458 3.12892 D86 3.05394 -0.00003 0.00000 -0.00998 -0.01003 3.04391 D87 -0.08904 -0.00008 0.00000 -0.01314 -0.01328 -0.10232 D88 1.84490 0.00001 0.00000 0.00081 0.00015 1.84504 D89 -1.29513 0.00002 0.00000 0.00272 0.00218 -1.29296 D90 0.00433 -0.00005 0.00000 -0.00536 -0.00525 -0.00092 D91 -3.13570 -0.00003 0.00000 -0.00345 -0.00322 -3.13892 D92 -3.05553 -0.00001 0.00000 -0.00873 -0.00875 -3.06428 D93 0.08762 0.00001 0.00000 -0.00681 -0.00672 0.08090 D94 0.00930 -0.00002 0.00000 -0.00220 -0.00200 0.00730 D95 -3.13119 0.00001 0.00000 0.00031 0.00061 -3.13058 D96 -0.00846 0.00004 0.00000 0.00455 0.00436 -0.00411 D97 3.13189 0.00003 0.00000 0.00302 0.00273 3.13462 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.331074 0.001800 NO RMS Displacement 0.076293 0.001200 NO Predicted change in Energy=-8.101778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359625 -0.506843 2.410380 2 6 0 2.977833 -0.958569 0.050455 3 6 0 2.464075 1.392814 0.774790 4 6 0 2.138203 -1.232072 1.188753 5 6 0 -0.339124 -0.348834 0.750486 6 6 0 -0.181563 0.993373 0.594062 7 6 0 3.112250 0.593089 -0.235477 8 6 0 2.629795 1.036942 2.158440 9 6 0 -0.406180 -0.959012 -0.606827 10 8 0 -0.293847 0.066938 -1.569279 11 6 0 -0.150618 1.282503 -0.868222 12 8 0 -0.030781 2.293321 -1.538766 13 8 0 -0.526857 -2.096516 -1.027583 14 1 0 3.294614 -0.862994 2.925273 15 1 0 1.508860 -0.623880 3.128520 16 1 0 2.613038 -1.473309 -0.874603 17 1 0 4.032889 -1.297365 0.246263 18 1 0 1.825196 2.229597 0.472344 19 1 0 1.328453 -1.965462 1.103745 20 1 0 -0.492191 -0.925282 1.662170 21 1 0 -0.159765 1.779093 1.348406 22 1 0 4.222573 0.775162 -0.235831 23 1 0 2.725848 0.822510 -1.261787 24 1 0 1.977086 1.640558 2.837346 25 1 0 3.698550 1.186207 2.477511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.481025 0.000000 3 C 2.508936 2.513485 0.000000 4 C 1.437831 1.440662 2.677234 0.000000 5 C 3.172296 3.444419 3.300280 2.666334 0.000000 6 C 3.465155 3.753314 2.681718 3.269186 1.360446 7 C 2.962576 1.583498 1.442335 2.511655 3.710973 8 C 1.587368 2.923490 1.438261 2.516025 3.566117 9 C 4.117970 3.447254 3.959585 3.126108 1.489668 10 O 4.817450 3.791976 3.854703 3.899876 2.357164 11 C 4.500257 3.956459 3.090028 3.974033 2.305864 12 O 5.399141 4.706609 3.519625 4.957040 3.509521 13 O 4.762188 3.839262 4.936562 3.572387 2.500233 14 H 1.125239 2.893798 3.225375 2.118728 4.265925 15 H 1.119475 3.427008 3.243383 2.128066 3.024193 16 H 3.433568 1.119716 3.310189 2.130986 3.552551 17 H 2.847480 1.125285 3.158731 2.117165 4.502049 18 H 3.395542 3.416279 1.095375 3.548855 3.377862 19 H 2.213184 2.200842 3.560317 1.095802 2.349274 20 H 2.977880 3.826199 3.860119 2.690207 1.089445 21 H 3.563794 4.361650 2.713445 3.791209 2.217601 22 H 3.480883 2.153407 2.120181 3.225372 4.800549 23 H 3.922513 2.226593 2.131060 3.251428 3.849070 24 H 2.222603 3.940015 2.133699 3.315995 3.698310 25 H 2.159547 3.318147 2.113261 3.153356 4.652072 6 7 8 9 10 6 C 0.000000 7 C 3.420170 0.000000 8 C 3.217594 2.482057 0.000000 9 C 2.303127 3.863452 4.565926 0.000000 10 O 2.356042 3.695586 4.835750 1.411207 0.000000 11 C 1.490915 3.394402 4.117242 2.271129 1.410530 12 O 2.502310 3.803682 4.725091 3.403984 2.242079 13 O 3.506619 4.593963 5.471175 1.218817 2.242378 14 H 4.578696 3.484792 2.154014 5.116721 5.826047 15 H 3.449133 3.920248 2.226181 4.210999 5.079005 16 H 4.006407 2.219841 3.937130 3.074392 3.362278 17 H 4.809371 2.157189 3.327774 4.532944 4.886528 18 H 2.360116 2.199017 2.216467 4.038673 3.651803 19 H 3.360748 3.394352 3.438067 2.635896 3.729284 20 H 2.217788 4.347241 3.720672 2.270877 3.386163 21 H 1.089434 3.823791 2.998098 3.373556 3.385608 22 H 4.486954 1.125153 2.887560 4.956849 4.762112 23 H 3.453463 1.120380 3.428288 3.662294 3.127938 24 H 3.179770 3.439190 1.118613 4.929508 5.201131 25 H 4.317388 2.838281 1.125310 5.564523 5.793833 11 12 13 14 15 11 C 0.000000 12 O 1.218911 0.000000 13 O 3.403634 4.447254 0.000000 14 H 5.555483 6.399081 5.634739 0.000000 15 H 4.728859 5.715253 4.856541 1.813120 0.000000 16 H 3.902863 4.649559 3.204798 3.908464 4.238600 17 H 5.039794 5.709008 4.801313 2.812619 3.889950 18 H 2.568647 2.737385 5.147542 4.211909 3.911224 19 H 4.077447 5.193035 2.828764 2.898136 2.435591 20 H 3.375481 4.562707 2.933899 3.992393 2.499046 21 H 2.271591 2.935444 4.560749 4.626000 3.424529 22 H 4.447709 4.700369 5.606290 3.679299 4.543172 23 H 2.939480 3.136719 4.376718 4.549274 4.779948 24 H 4.287956 4.858805 5.930694 2.830439 2.330600 25 H 5.100911 5.591430 6.396563 2.136091 2.914613 16 17 18 19 20 16 H 0.000000 17 H 1.817490 0.000000 18 H 4.018268 4.167071 0.000000 19 H 2.409613 2.914722 4.271293 0.000000 20 H 4.046974 4.756005 4.091361 2.169921 0.000000 21 H 4.817503 5.315794 2.215967 4.036873 2.742736 22 H 2.838002 2.136296 2.892112 4.204927 5.359377 23 H 2.330971 2.911432 2.407961 3.914236 4.686158 24 H 4.886632 4.423960 2.441982 4.053329 3.749920 25 H 4.414525 3.355351 2.935781 4.175836 4.762927 21 22 23 24 25 21 H 0.000000 22 H 4.766820 0.000000 23 H 4.006859 1.815217 0.000000 24 H 2.608116 3.903273 4.246497 0.000000 25 H 4.063618 2.793883 3.880820 1.816412 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362913 -0.750001 0.849396 2 6 0 1.375125 -0.842690 -1.424625 3 6 0 1.405831 1.334034 -0.168224 4 6 0 1.433181 -1.341412 -0.074287 5 6 0 -0.782600 -0.684754 1.255543 6 6 0 -0.769147 0.675625 1.255709 7 6 0 1.287748 0.737556 -1.476125 8 6 0 2.402831 0.833041 0.739294 9 6 0 -1.677598 -1.129492 0.150872 10 8 0 -2.200259 0.011678 -0.494156 11 6 0 -1.661142 1.141573 0.155678 12 8 0 -1.995433 2.233228 -0.271266 13 8 0 -2.024669 -2.213912 -0.283972 14 1 0 3.417741 -1.062712 0.613359 15 1 0 2.148389 -1.044594 1.907894 16 1 0 0.516891 -1.277880 -1.997170 17 1 0 2.324184 -1.086595 -1.977855 18 1 0 0.710687 2.127259 0.127435 19 1 0 0.754322 -2.142341 0.239472 20 1 0 -0.327423 -1.380648 1.959416 21 1 0 -0.287755 1.361791 1.951629 22 1 0 2.152808 1.037362 -2.130157 23 1 0 0.342824 1.046578 -1.992725 24 1 0 2.312075 1.275704 1.762576 25 1 0 3.435296 1.057245 0.351901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1516730 0.7203299 0.5908250 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4201456126 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004763 -0.000444 0.002385 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.688203749218E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 0.000407549 0.001260862 0.003058362 2 6 0.000310335 -0.000000620 -0.000643930 3 6 -0.000480265 0.000625588 -0.002206345 4 6 -0.000514795 -0.002325571 -0.001757549 5 6 0.000171158 0.003152861 0.000816480 6 6 -0.000243229 -0.001496459 0.001129697 7 6 0.000409823 -0.000175540 0.000432513 8 6 0.000387047 -0.000094169 0.000685826 9 6 -0.000140634 -0.002066743 -0.001693454 10 8 -0.000145039 -0.000062356 0.001827695 11 6 0.000396151 0.000868808 -0.000949480 12 8 -0.000089824 -0.000265737 -0.000427846 13 8 -0.000070146 0.000125621 -0.000663725 14 1 0.000209718 0.000216387 -0.000067405 15 1 -0.000137776 -0.000217121 0.000070558 16 1 0.000099794 0.000087788 -0.000088812 17 1 -0.000049086 0.000093236 -0.000030726 18 1 -0.000195613 0.000410189 0.000446109 19 1 -0.000127729 0.000269053 -0.000217175 20 1 0.000181560 -0.000197280 0.000033697 21 1 0.000068802 0.000210113 -0.000111042 22 1 0.000001864 -0.000021562 -0.000067119 23 1 -0.000208638 -0.000086239 0.000191907 24 1 -0.000192322 -0.000071387 -0.000102161 25 1 -0.000048705 -0.000239722 0.000333924 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152861 RMS 0.000859113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002873160 RMS 0.000376595 Search for a saddle point. Step number 73 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 41 44 45 53 54 65 66 69 70 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01620 0.00008 0.00185 0.00290 0.00471 Eigenvalues --- 0.00865 0.00872 0.01230 0.01317 0.01679 Eigenvalues --- 0.01995 0.02430 0.02676 0.02783 0.03329 Eigenvalues --- 0.03414 0.03679 0.03728 0.03966 0.04071 Eigenvalues --- 0.04092 0.04208 0.04334 0.04440 0.04976 Eigenvalues --- 0.05341 0.05546 0.05640 0.06517 0.06779 Eigenvalues --- 0.06940 0.07302 0.07664 0.08450 0.09255 Eigenvalues --- 0.09355 0.11198 0.11699 0.13235 0.15280 Eigenvalues --- 0.15831 0.16423 0.17205 0.23372 0.28039 Eigenvalues --- 0.31631 0.35128 0.35430 0.36369 0.36905 Eigenvalues --- 0.37481 0.37614 0.37670 0.38051 0.38057 Eigenvalues --- 0.38337 0.39491 0.39818 0.40716 0.42756 Eigenvalues --- 0.43684 0.44864 0.45840 0.49971 0.51669 Eigenvalues --- 0.70912 0.92290 1.29171 1.32101 Eigenvectors required to have negative eigenvalues: R13 R9 D6 D9 D27 1 0.55010 0.54941 0.19658 0.17844 -0.15712 D3 D63 D21 D24 A24 1 0.15529 -0.14901 -0.14862 -0.14743 -0.14362 RFO step: Lambda0=8.892223308D-07 Lambda=-2.04011425D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02369471 RMS(Int)= 0.00023491 Iteration 2 RMS(Cart)= 0.00032511 RMS(Int)= 0.00005775 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71711 0.00287 0.00000 0.00792 0.00793 2.72504 R2 2.99969 0.00000 0.00000 -0.00193 -0.00188 2.99781 R3 2.12639 0.00007 0.00000 -0.00023 -0.00023 2.12616 R4 2.11550 0.00017 0.00000 -0.00032 -0.00032 2.11518 R5 2.72246 0.00073 0.00000 0.00109 0.00110 2.72356 R6 2.99238 0.00017 0.00000 0.00370 0.00371 2.99609 R7 2.11596 0.00000 0.00000 -0.00027 -0.00027 2.11568 R8 2.12648 -0.00008 0.00000 -0.00041 -0.00041 2.12607 R9 5.06771 -0.00016 0.00000 -0.03711 -0.03711 5.03060 R10 2.72562 0.00011 0.00000 -0.00126 -0.00126 2.72436 R11 2.71792 0.00145 0.00000 0.00538 0.00540 2.72332 R12 2.06996 0.00030 0.00000 0.00027 0.00027 2.07023 R13 5.03864 0.00022 0.00000 0.01026 0.01023 5.04887 R14 2.07077 -0.00007 0.00000 -0.00083 -0.00083 2.06993 R15 2.57087 -0.00048 0.00000 -0.00259 -0.00268 2.56819 R16 2.81507 0.00193 0.00000 0.00573 0.00571 2.82078 R17 2.05875 0.00011 0.00000 0.00046 0.00046 2.05921 R18 2.81742 0.00085 0.00000 0.00313 0.00313 2.82055 R19 2.05873 0.00008 0.00000 0.00034 0.00034 2.05907 R20 2.12623 0.00000 0.00000 -0.00036 -0.00036 2.12587 R21 2.11721 -0.00012 0.00000 -0.00015 -0.00015 2.11706 R22 2.11387 0.00001 0.00000 0.00054 0.00054 2.11441 R23 2.12653 0.00002 0.00000 -0.00012 -0.00012 2.12641 R24 2.66679 -0.00090 0.00000 -0.00235 -0.00233 2.66446 R25 2.30323 0.00012 0.00000 -0.00015 -0.00015 2.30308 R26 2.66551 -0.00037 0.00000 -0.00109 -0.00106 2.66446 R27 2.30341 0.00001 0.00000 -0.00026 -0.00026 2.30315 A1 1.96265 -0.00053 0.00000 -0.00230 -0.00251 1.96014 A2 1.93595 0.00027 0.00000 -0.00207 -0.00202 1.93393 A3 1.95549 -0.00001 0.00000 -0.00121 -0.00115 1.95433 A4 1.81216 0.00004 0.00000 0.00208 0.00213 1.81429 A5 1.91011 0.00029 0.00000 0.00161 0.00169 1.91180 A6 1.88057 -0.00003 0.00000 0.00235 0.00231 1.88288 A7 1.95862 -0.00016 0.00000 -0.00038 -0.00049 1.95813 A8 1.95586 0.00016 0.00000 0.00223 0.00226 1.95812 A9 1.93028 0.00006 0.00000 0.00022 0.00024 1.93052 A10 1.90598 -0.00009 0.00000 -0.00067 -0.00067 1.90531 A11 1.82023 0.00005 0.00000 -0.00171 -0.00164 1.81858 A12 1.88684 -0.00004 0.00000 0.00004 0.00002 1.88686 A13 1.88973 -0.00005 0.00000 0.00956 0.00957 1.89930 A14 1.71293 -0.00005 0.00000 -0.00411 -0.00415 1.70878 A15 1.06988 0.00007 0.00000 0.00926 0.00926 1.07915 A16 2.07701 -0.00003 0.00000 -0.00196 -0.00202 2.07499 A17 2.08550 0.00028 0.00000 0.00755 0.00747 2.09298 A18 2.11982 -0.00025 0.00000 -0.00494 -0.00492 2.11489 A19 2.07808 0.00007 0.00000 -0.00322 -0.00327 2.07481 A20 1.68671 -0.00012 0.00000 -0.00562 -0.00566 1.68105 A21 2.11447 -0.00008 0.00000 0.00101 0.00104 2.11551 A22 1.92702 -0.00017 0.00000 0.00058 0.00053 1.92755 A23 2.09028 0.00001 0.00000 0.00197 0.00195 2.09223 A24 1.07285 0.00011 0.00000 -0.00140 -0.00133 1.07151 A25 1.81121 0.00020 0.00000 0.00445 0.00425 1.81546 A26 1.62673 -0.00010 0.00000 -0.00817 -0.00811 1.61862 A27 1.38749 -0.00016 0.00000 -0.00095 -0.00085 1.38663 A28 1.88028 0.00028 0.00000 0.00262 0.00266 1.88294 A29 2.25818 0.00005 0.00000 0.00173 0.00167 2.25986 A30 2.14055 -0.00033 0.00000 -0.00400 -0.00400 2.13656 A31 1.82705 0.00012 0.00000 0.00034 0.00011 1.82716 A32 1.58753 -0.00007 0.00000 0.01435 0.01448 1.60201 A33 1.39608 -0.00009 0.00000 -0.00611 -0.00603 1.39005 A34 1.88231 -0.00005 0.00000 -0.00014 -0.00016 1.88216 A35 2.25784 0.00017 0.00000 0.00243 0.00239 2.26022 A36 2.13986 -0.00011 0.00000 -0.00292 -0.00288 2.13698 A37 1.95918 0.00040 0.00000 0.00325 0.00314 1.96232 A38 1.81563 -0.00007 0.00000 -0.00078 -0.00073 1.81490 A39 1.91430 -0.00022 0.00000 -0.00350 -0.00348 1.91082 A40 1.93260 0.00000 0.00000 0.00145 0.00148 1.93408 A41 1.95314 -0.00022 0.00000 -0.00244 -0.00240 1.95074 A42 1.88275 0.00011 0.00000 0.00212 0.00210 1.88484 A43 1.95381 0.00031 0.00000 0.00607 0.00588 1.95969 A44 1.90621 -0.00012 0.00000 -0.00004 0.00003 1.90624 A45 1.81898 -0.00033 0.00000 -0.00335 -0.00331 1.81567 A46 1.96397 -0.00020 0.00000 -0.00483 -0.00477 1.95921 A47 1.92771 0.00025 0.00000 0.00312 0.00316 1.93087 A48 1.88653 0.00007 0.00000 -0.00103 -0.00106 1.88547 A49 1.89657 -0.00102 0.00000 -0.00545 -0.00549 1.89108 A50 2.34799 0.00128 0.00000 0.00769 0.00770 2.35569 A51 2.03862 -0.00025 0.00000 -0.00223 -0.00221 2.03641 A52 1.87091 0.00128 0.00000 0.00599 0.00599 1.87690 A53 1.89467 -0.00049 0.00000 -0.00300 -0.00302 1.89165 A54 2.34958 0.00083 0.00000 0.00539 0.00539 2.35497 A55 2.03893 -0.00034 0.00000 -0.00238 -0.00237 2.03656 D1 0.74327 -0.00007 0.00000 0.02423 0.02419 0.76746 D2 -1.31273 0.00019 0.00000 0.02877 0.02878 -1.28395 D3 -2.36973 0.00011 0.00000 0.03417 0.03416 -2.33557 D4 -1.27741 0.00004 0.00000 0.02440 0.02439 -1.25302 D5 2.94978 0.00030 0.00000 0.02895 0.02898 2.97876 D6 1.89278 0.00022 0.00000 0.03434 0.03436 1.92714 D7 2.90342 -0.00010 0.00000 0.02368 0.02363 2.92705 D8 0.84742 0.00016 0.00000 0.02822 0.02822 0.87565 D9 -0.20957 0.00008 0.00000 0.03362 0.03360 -0.17597 D10 0.09904 0.00000 0.00000 -0.03474 -0.03476 0.06429 D11 2.28596 -0.00012 0.00000 -0.03669 -0.03670 2.24926 D12 -1.98463 -0.00026 0.00000 -0.03958 -0.03957 -2.02420 D13 2.19302 0.00007 0.00000 -0.03715 -0.03718 2.15584 D14 -1.90325 -0.00004 0.00000 -0.03909 -0.03912 -1.94237 D15 0.10934 -0.00019 0.00000 -0.04199 -0.04199 0.06735 D16 -2.08613 0.00018 0.00000 -0.03272 -0.03271 -2.11884 D17 0.10079 0.00007 0.00000 -0.03466 -0.03466 0.06613 D18 2.11338 -0.00008 0.00000 -0.03756 -0.03753 2.07585 D19 -0.84407 0.00006 0.00000 0.00610 0.00609 -0.83798 D20 1.08215 -0.00018 0.00000 -0.00269 -0.00278 1.07937 D21 2.26933 -0.00012 0.00000 -0.00371 -0.00376 2.26557 D22 -2.99600 0.00017 0.00000 0.00559 0.00563 -2.99037 D23 -1.06978 -0.00007 0.00000 -0.00320 -0.00325 -1.07302 D24 0.11740 -0.00001 0.00000 -0.00422 -0.00422 0.11318 D25 1.18053 0.00007 0.00000 0.00388 0.00390 1.18443 D26 3.10675 -0.00017 0.00000 -0.00491 -0.00498 3.10177 D27 -1.98925 -0.00011 0.00000 -0.00593 -0.00595 -1.99520 D28 0.09041 -0.00010 0.00000 -0.02228 -0.02228 0.06813 D29 2.18069 0.00006 0.00000 -0.01932 -0.01931 2.16138 D30 -2.09236 0.00006 0.00000 -0.01884 -0.01881 -2.11117 D31 2.27009 -0.00007 0.00000 -0.02017 -0.02019 2.24990 D32 -1.92282 0.00009 0.00000 -0.01721 -0.01723 -1.94004 D33 0.08732 0.00009 0.00000 -0.01672 -0.01673 0.07059 D34 -1.99961 -0.00012 0.00000 -0.02129 -0.02130 -2.02091 D35 0.09067 0.00004 0.00000 -0.01833 -0.01833 0.07233 D36 2.10080 0.00004 0.00000 -0.01785 -0.01783 2.08297 D37 1.00307 -0.00023 0.00000 0.02602 0.02601 1.02909 D38 -0.89480 -0.00018 0.00000 0.02208 0.02204 -0.87277 D39 -3.04115 -0.00008 0.00000 0.02734 0.02732 -3.01383 D40 -1.16582 -0.00016 0.00000 0.02646 0.02656 -1.13927 D41 -3.06370 -0.00010 0.00000 0.02252 0.02258 -3.04112 D42 1.07314 0.00000 0.00000 0.02778 0.02786 1.10101 D43 2.99660 0.00011 0.00000 0.03142 0.03147 3.02807 D44 1.09872 0.00017 0.00000 0.02748 0.02749 1.12621 D45 -1.04762 0.00026 0.00000 0.03274 0.03278 -1.01485 D46 -1.17816 0.00019 0.00000 0.00809 0.00820 -1.16997 D47 3.08432 0.00003 0.00000 0.00613 0.00621 3.09053 D48 0.98310 0.00004 0.00000 0.00408 0.00415 0.98725 D49 0.75409 0.00008 0.00000 0.00861 0.00863 0.76272 D50 -1.26662 -0.00008 0.00000 0.00664 0.00664 -1.25997 D51 2.91535 -0.00008 0.00000 0.00460 0.00458 2.91993 D52 -2.34370 0.00010 0.00000 -0.00801 -0.00803 -2.35173 D53 1.91878 -0.00006 0.00000 -0.00998 -0.01002 1.90876 D54 -0.18243 -0.00005 0.00000 -0.01202 -0.01208 -0.19451 D55 1.17381 -0.00007 0.00000 0.02924 0.02924 1.20305 D56 -0.98091 0.00000 0.00000 0.02831 0.02833 -0.95258 D57 -3.09089 -0.00013 0.00000 0.03073 0.03071 -3.06017 D58 -0.85426 0.00004 0.00000 0.02123 0.02127 -0.83299 D59 -3.00898 0.00010 0.00000 0.02030 0.02036 -2.98861 D60 1.16423 -0.00002 0.00000 0.02271 0.02275 1.18698 D61 2.24263 0.00003 0.00000 0.03852 0.03847 2.28111 D62 0.08792 0.00009 0.00000 0.03759 0.03757 0.12548 D63 -2.02206 -0.00004 0.00000 0.04001 0.03995 -1.98211 D64 1.09100 0.00006 0.00000 0.02829 0.02818 1.11918 D65 2.99577 0.00035 0.00000 0.02937 0.02928 3.02505 D66 -1.14725 0.00004 0.00000 0.02685 0.02678 -1.12047 D67 -1.08044 0.00011 0.00000 0.03471 0.03468 -1.04576 D68 0.82434 0.00041 0.00000 0.03580 0.03578 0.86011 D69 2.96450 0.00010 0.00000 0.03328 0.03327 2.99777 D70 -3.06342 0.00001 0.00000 0.03293 0.03289 -3.03053 D71 -1.15865 0.00030 0.00000 0.03401 0.03399 -1.12466 D72 0.98151 -0.00001 0.00000 0.03149 0.03149 1.01300 D73 0.04184 0.00004 0.00000 -0.02753 -0.02759 0.01425 D74 1.71537 -0.00001 0.00000 -0.01179 -0.01178 1.70358 D75 -1.51148 0.00001 0.00000 -0.02036 -0.02032 -1.53180 D76 -1.66823 -0.00001 0.00000 -0.02098 -0.02105 -1.68928 D77 0.00530 -0.00006 0.00000 -0.00524 -0.00524 0.00005 D78 3.06164 -0.00003 0.00000 -0.01381 -0.01378 3.04785 D79 1.57106 0.00000 0.00000 -0.02480 -0.02490 1.54616 D80 -3.03860 -0.00005 0.00000 -0.00906 -0.00909 -3.04769 D81 0.01774 -0.00002 0.00000 -0.01763 -0.01763 0.00011 D82 -1.85043 -0.00018 0.00000 0.00050 0.00068 -1.84975 D83 1.28652 -0.00012 0.00000 0.00443 0.00459 1.29110 D84 -0.00802 0.00003 0.00000 0.00277 0.00274 -0.00528 D85 3.12892 0.00010 0.00000 0.00669 0.00665 3.13557 D86 3.04391 0.00005 0.00000 0.00663 0.00661 3.05053 D87 -0.10232 0.00011 0.00000 0.01055 0.01052 -0.09181 D88 1.84504 0.00016 0.00000 0.01130 0.01115 1.85619 D89 -1.29296 0.00006 0.00000 0.00894 0.00882 -1.28414 D90 -0.00092 0.00006 0.00000 0.00609 0.00611 0.00519 D91 -3.13892 -0.00004 0.00000 0.00373 0.00378 -3.13514 D92 -3.06428 0.00002 0.00000 0.01364 0.01361 -3.05067 D93 0.08090 -0.00008 0.00000 0.01128 0.01128 0.09218 D94 0.00730 0.00001 0.00000 0.00109 0.00114 0.00844 D95 -3.13058 -0.00005 0.00000 -0.00207 -0.00198 -3.13256 D96 -0.00411 -0.00005 0.00000 -0.00426 -0.00431 -0.00842 D97 3.13462 0.00004 0.00000 -0.00236 -0.00245 3.13218 Item Value Threshold Converged? Maximum Force 0.002873 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.092049 0.001800 NO RMS Displacement 0.023707 0.001200 NO Predicted change in Energy=-1.071360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371625 -0.522874 2.406542 2 6 0 2.979101 -0.954093 0.038199 3 6 0 2.457702 1.394110 0.780253 4 6 0 2.141975 -1.239158 1.176242 5 6 0 -0.335524 -0.328092 0.763703 6 6 0 -0.168850 1.008434 0.582380 7 6 0 3.121101 0.602778 -0.225779 8 6 0 2.608106 1.027180 2.165737 9 6 0 -0.422834 -0.966026 -0.582977 10 8 0 -0.308609 0.043496 -1.560647 11 6 0 -0.143943 1.270974 -0.886707 12 8 0 -0.017524 2.264253 -1.581564 13 8 0 -0.562899 -2.106851 -0.988213 14 1 0 3.322164 -0.868991 2.899050 15 1 0 1.534950 -0.664950 3.136359 16 1 0 2.610006 -1.452765 -0.893752 17 1 0 4.033316 -1.299474 0.225592 18 1 0 1.831369 2.242360 0.483035 19 1 0 1.325263 -1.963370 1.085067 20 1 0 -0.480371 -0.889344 1.686433 21 1 0 -0.143609 1.810110 1.319898 22 1 0 4.231608 0.781556 -0.206965 23 1 0 2.749342 0.842660 -1.255013 24 1 0 1.928376 1.611831 2.835126 25 1 0 3.666121 1.198215 2.508572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482746 0.000000 3 C 2.515364 2.517252 0.000000 4 C 1.442027 1.441244 2.681528 0.000000 5 C 3.172620 3.450358 3.281518 2.671747 0.000000 6 C 3.482310 3.749299 2.662080 3.277843 1.359029 7 C 2.959379 1.585464 1.441668 2.513380 3.714008 8 C 1.586372 2.930784 1.441119 2.516479 3.530923 9 C 4.116140 3.458202 3.965617 3.122130 1.492692 10 O 4.821102 3.789529 3.867357 3.891160 2.354019 11 C 4.515691 3.944588 3.092325 3.972649 2.305985 12 O 5.420433 4.686271 3.530166 4.954071 3.510221 13 O 4.758653 3.863695 4.950578 3.571288 2.506969 14 H 1.125116 2.882604 3.218419 2.120834 4.269773 15 H 1.119305 3.430419 3.262274 2.130788 3.040007 16 H 3.437072 1.119571 3.306083 2.132969 3.562049 17 H 2.849714 1.125066 3.169480 2.117674 4.507761 18 H 3.411492 3.425270 1.095518 3.563422 3.373636 19 H 2.217251 2.202216 3.556403 1.095361 2.352791 20 H 2.964244 3.832599 3.829830 2.694321 1.089686 21 H 3.598613 4.362899 2.689069 3.813472 2.217677 22 H 3.462874 2.154381 2.120511 3.219179 4.799189 23 H 3.926111 2.225648 2.128722 3.257893 3.868110 24 H 2.221962 3.938374 2.133095 3.305399 3.630335 25 H 2.155986 3.347710 2.117956 3.168424 4.624644 6 7 8 9 10 6 C 0.000000 7 C 3.411958 0.000000 8 C 3.196694 2.482465 0.000000 9 C 2.306742 3.892070 4.551361 0.000000 10 O 2.354401 3.722578 4.833301 1.409971 0.000000 11 C 1.492570 3.397620 4.117113 2.274687 1.409969 12 O 2.506518 3.801265 4.739889 3.405312 2.239850 13 O 3.510988 4.636297 5.461210 1.218736 2.239718 14 H 4.591172 3.459927 2.154783 5.114581 5.822718 15 H 3.496563 3.927720 2.226448 4.213909 5.095338 16 H 3.994810 2.220960 3.938350 3.087331 3.346918 17 H 4.807488 2.157414 3.347940 4.541172 4.883291 18 H 2.352300 2.203192 2.216184 4.063440 3.686617 19 H 3.364029 3.395360 3.428837 2.613984 3.700926 20 H 2.217553 4.342072 3.666264 2.271434 3.382783 21 H 1.089611 3.808557 2.983347 3.377251 3.383147 22 H 4.476446 1.124963 2.885447 4.985906 4.794868 23 H 3.452440 1.120300 3.428633 3.712907 3.175396 24 H 3.136448 3.436557 1.118898 4.884359 5.175577 25 H 4.295722 2.851012 1.125248 5.564275 5.804343 11 12 13 14 15 11 C 0.000000 12 O 1.218774 0.000000 13 O 3.405221 4.444777 0.000000 14 H 5.561052 6.406765 5.633545 0.000000 15 H 4.769858 5.766212 4.846870 1.814409 0.000000 16 H 3.873376 4.603609 3.240999 3.902988 4.244784 17 H 5.029305 5.689927 4.821864 2.799720 3.888061 18 H 2.592612 2.771543 5.178100 4.211901 3.947207 19 H 4.062935 5.175596 2.807888 2.911325 2.436732 20 H 3.376568 4.564998 2.939875 3.991257 2.492822 21 H 2.271513 2.939494 4.565716 4.656489 3.499002 22 H 4.455000 4.705639 5.651597 3.633005 4.532346 23 H 2.947914 3.127796 4.443168 4.529252 4.799145 24 H 4.273492 4.870250 5.886677 2.846262 2.330076 25 H 5.103900 5.606682 6.405901 2.131694 2.899549 16 17 18 19 20 16 H 0.000000 17 H 1.817207 0.000000 18 H 4.019424 4.178449 0.000000 19 H 2.413920 2.917706 4.278639 0.000000 20 H 4.065124 4.761894 4.074295 2.185289 0.000000 21 H 4.809262 5.321064 2.188086 4.056092 2.744961 22 H 2.844901 2.134740 2.893302 4.201287 5.345991 23 H 2.327854 2.903364 2.413016 3.921452 4.699255 24 H 4.874515 4.440286 2.437071 4.025980 3.657518 25 H 4.440595 3.403716 2.925637 4.183491 4.714574 21 22 23 24 25 21 H 0.000000 22 H 4.746763 0.000000 23 H 3.991904 1.816384 0.000000 24 H 2.574559 3.904940 4.242034 0.000000 25 H 4.037500 2.804910 3.889920 1.815894 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368288 -0.783522 0.822419 2 6 0 1.369513 -0.805976 -1.450459 3 6 0 1.410135 1.337616 -0.131399 4 6 0 1.426136 -1.343811 -0.114528 5 6 0 -0.773717 -0.684436 1.250794 6 6 0 -0.764556 0.674560 1.253428 7 6 0 1.306516 0.778226 -1.456069 8 6 0 2.393651 0.801955 0.775568 9 6 0 -1.677599 -1.134628 0.151496 10 8 0 -2.203887 0.007440 -0.486251 11 6 0 -1.662479 1.140005 0.155766 12 8 0 -2.002834 2.228205 -0.274804 13 8 0 -2.032793 -2.216464 -0.282996 14 1 0 3.420634 -1.079628 0.556385 15 1 0 2.169914 -1.123932 1.870089 16 1 0 0.502992 -1.210357 -2.032743 17 1 0 2.312716 -1.046620 -2.014580 18 1 0 0.729970 2.138665 0.178206 19 1 0 0.735121 -2.139968 0.182871 20 1 0 -0.308347 -1.381774 1.946902 21 1 0 -0.289942 1.363120 1.951911 22 1 0 2.185456 1.083038 -2.088599 23 1 0 0.372776 1.113175 -1.976655 24 1 0 2.275902 1.203043 1.813449 25 1 0 3.433584 1.047853 0.423066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1513494 0.7191769 0.5899288 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2764922092 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006898 0.000131 0.000423 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.697797389785E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.000185462 -0.000364356 -0.000551058 2 6 -0.000092709 0.000787165 0.000160406 3 6 0.000285450 -0.000213107 0.000606740 4 6 0.000316507 0.000470708 0.000229151 5 6 0.000035736 -0.000798577 -0.000079623 6 6 0.000147335 0.000520546 -0.000325056 7 6 -0.000385592 -0.000694022 -0.000101730 8 6 -0.000144288 0.000020061 -0.000196489 9 6 -0.000008345 0.000350018 0.000419583 10 8 0.000081792 0.000053616 -0.000489424 11 6 -0.000142994 -0.000198960 0.000212416 12 8 0.000048559 -0.000001237 0.000116889 13 8 0.000038927 0.000068805 0.000226362 14 1 -0.000015698 0.000011546 -0.000057912 15 1 0.000011447 0.000023530 0.000009294 16 1 -0.000022241 0.000034514 0.000049806 17 1 -0.000022783 -0.000007185 0.000006131 18 1 0.000035977 -0.000077662 -0.000125204 19 1 -0.000037451 -0.000017771 -0.000024590 20 1 0.000056032 0.000036081 -0.000035961 21 1 0.000066594 -0.000053451 0.000042758 22 1 -0.000018094 -0.000013737 0.000034427 23 1 0.000050378 -0.000008379 -0.000025664 24 1 -0.000073171 0.000012705 -0.000060961 25 1 -0.000025904 0.000059151 -0.000040288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798577 RMS 0.000245875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000752825 RMS 0.000116387 Search for a saddle point. Step number 74 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 41 43 44 45 52 53 54 57 65 66 69 70 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01562 0.00005 0.00138 0.00275 0.00480 Eigenvalues --- 0.00861 0.00889 0.01231 0.01293 0.01645 Eigenvalues --- 0.01968 0.02422 0.02648 0.02732 0.03329 Eigenvalues --- 0.03410 0.03687 0.03728 0.03976 0.04070 Eigenvalues --- 0.04096 0.04208 0.04330 0.04440 0.04985 Eigenvalues --- 0.05341 0.05523 0.05627 0.06513 0.06779 Eigenvalues --- 0.06934 0.07301 0.07665 0.08450 0.09248 Eigenvalues --- 0.09361 0.11199 0.11700 0.13240 0.15286 Eigenvalues --- 0.15838 0.16415 0.17180 0.23404 0.28070 Eigenvalues --- 0.31657 0.35108 0.35440 0.36380 0.36911 Eigenvalues --- 0.37483 0.37618 0.37669 0.38052 0.38058 Eigenvalues --- 0.38337 0.39494 0.39827 0.40718 0.42763 Eigenvalues --- 0.43679 0.44867 0.45865 0.49993 0.51703 Eigenvalues --- 0.70922 0.92198 1.29172 1.32103 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D27 1 0.55065 0.53815 0.19145 0.17310 -0.16132 D63 D21 D24 D3 A24 1 -0.15544 -0.15163 -0.15123 0.14843 -0.14070 RFO step: Lambda0=1.769798834D-06 Lambda=-6.09668482D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05713149 RMS(Int)= 0.00171282 Iteration 2 RMS(Cart)= 0.00210754 RMS(Int)= 0.00043401 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00043401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72504 -0.00065 0.00000 -0.00691 -0.00686 2.71817 R2 2.99781 -0.00004 0.00000 0.00352 0.00346 3.00127 R3 2.12616 -0.00004 0.00000 0.00015 0.00015 2.12631 R4 2.11518 -0.00001 0.00000 -0.00094 -0.00094 2.11424 R5 2.72356 -0.00031 0.00000 -0.00114 -0.00114 2.72242 R6 2.99609 -0.00075 0.00000 -0.00135 -0.00127 2.99482 R7 2.11568 -0.00005 0.00000 0.00074 0.00074 2.11642 R8 2.12607 -0.00002 0.00000 0.00013 0.00013 2.12619 R9 5.03060 -0.00017 0.00000 0.03591 0.03580 5.06640 R10 2.72436 -0.00006 0.00000 -0.00191 -0.00185 2.72250 R11 2.72332 -0.00043 0.00000 -0.00282 -0.00292 2.72041 R12 2.07023 -0.00005 0.00000 0.00021 0.00021 2.07044 R13 5.04887 -0.00023 0.00000 0.00070 0.00079 5.04967 R14 2.06993 0.00004 0.00000 0.00079 0.00079 2.07072 R15 2.56819 0.00018 0.00000 0.00129 0.00117 2.56937 R16 2.82078 -0.00050 0.00000 -0.00283 -0.00284 2.81794 R17 2.05921 -0.00006 0.00000 -0.00045 -0.00045 2.05876 R18 2.82055 -0.00018 0.00000 -0.00171 -0.00176 2.81879 R19 2.05907 -0.00001 0.00000 -0.00005 -0.00005 2.05902 R20 2.12587 -0.00002 0.00000 0.00028 0.00028 2.12615 R21 2.11706 0.00001 0.00000 -0.00118 -0.00118 2.11587 R22 2.11441 0.00001 0.00000 0.00099 0.00099 2.11540 R23 2.12641 -0.00003 0.00000 -0.00071 -0.00071 2.12571 R24 2.66446 0.00024 0.00000 0.00122 0.00131 2.66576 R25 2.30308 -0.00014 0.00000 -0.00006 -0.00006 2.30301 R26 2.66446 0.00006 0.00000 0.00033 0.00040 2.66485 R27 2.30315 -0.00006 0.00000 -0.00026 -0.00026 2.30289 A1 1.96014 0.00001 0.00000 0.00070 -0.00149 1.95865 A2 1.93393 -0.00001 0.00000 -0.00388 -0.00338 1.93056 A3 1.95433 0.00000 0.00000 0.00694 0.00760 1.96193 A4 1.81429 -0.00005 0.00000 -0.00103 -0.00036 1.81392 A5 1.91180 0.00003 0.00000 -0.00707 -0.00633 1.90547 A6 1.88288 0.00001 0.00000 0.00378 0.00345 1.88634 A7 1.95813 0.00015 0.00000 0.00562 0.00367 1.96180 A8 1.95812 -0.00006 0.00000 -0.00580 -0.00525 1.95287 A9 1.93052 -0.00004 0.00000 0.00131 0.00179 1.93231 A10 1.90531 -0.00004 0.00000 0.00400 0.00480 1.91011 A11 1.81858 -0.00004 0.00000 -0.00380 -0.00335 1.81523 A12 1.88686 0.00003 0.00000 -0.00131 -0.00159 1.88527 A13 1.89930 -0.00002 0.00000 0.02587 0.02574 1.92504 A14 1.70878 -0.00002 0.00000 -0.02735 -0.02735 1.68143 A15 1.07915 -0.00003 0.00000 -0.01668 -0.01627 1.06288 A16 2.07499 0.00006 0.00000 0.00706 0.00652 2.08152 A17 2.09298 -0.00008 0.00000 -0.00771 -0.00718 2.08579 A18 2.11489 0.00002 0.00000 0.00017 -0.00002 2.11487 A19 2.07481 0.00004 0.00000 -0.00011 -0.00077 2.07403 A20 1.68105 -0.00001 0.00000 0.01309 0.01320 1.69426 A21 2.11551 -0.00004 0.00000 0.00174 0.00206 2.11756 A22 1.92755 0.00000 0.00000 -0.01204 -0.01220 1.91535 A23 2.09223 0.00000 0.00000 -0.00148 -0.00115 2.09108 A24 1.07151 -0.00004 0.00000 0.00192 0.00203 1.07354 A25 1.81546 -0.00006 0.00000 0.01752 0.01690 1.83236 A26 1.61862 0.00002 0.00000 -0.01966 -0.01925 1.59937 A27 1.38663 0.00002 0.00000 -0.00411 -0.00389 1.38274 A28 1.88294 -0.00007 0.00000 -0.00217 -0.00219 1.88075 A29 2.25986 0.00005 0.00000 -0.00059 -0.00054 2.25931 A30 2.13656 0.00003 0.00000 0.00332 0.00328 2.13983 A31 1.82716 -0.00008 0.00000 -0.01959 -0.02029 1.80688 A32 1.60201 0.00004 0.00000 0.02778 0.02805 1.63007 A33 1.39005 0.00001 0.00000 -0.00724 -0.00696 1.38309 A34 1.88216 -0.00002 0.00000 0.00050 0.00062 1.88278 A35 2.26022 -0.00001 0.00000 -0.00162 -0.00181 2.25842 A36 2.13698 0.00004 0.00000 0.00132 0.00138 2.13835 A37 1.96232 -0.00004 0.00000 -0.00203 -0.00390 1.95843 A38 1.81490 -0.00003 0.00000 0.00205 0.00248 1.81738 A39 1.91082 0.00004 0.00000 -0.00418 -0.00342 1.90740 A40 1.93408 -0.00001 0.00000 -0.00324 -0.00281 1.93127 A41 1.95074 0.00005 0.00000 0.00626 0.00683 1.95757 A42 1.88484 -0.00001 0.00000 0.00083 0.00055 1.88540 A43 1.95969 -0.00008 0.00000 0.00223 -0.00011 1.95958 A44 1.90624 0.00010 0.00000 0.00344 0.00418 1.91042 A45 1.81567 0.00002 0.00000 -0.00162 -0.00086 1.81481 A46 1.95921 -0.00001 0.00000 -0.00622 -0.00552 1.95368 A47 1.93087 -0.00003 0.00000 0.00409 0.00465 1.93551 A48 1.88547 0.00001 0.00000 -0.00163 -0.00198 1.88349 A49 1.89108 0.00028 0.00000 0.00362 0.00357 1.89466 A50 2.35569 -0.00036 0.00000 -0.00561 -0.00559 2.35010 A51 2.03641 0.00008 0.00000 0.00200 0.00202 2.03842 A52 1.87690 -0.00034 0.00000 -0.00371 -0.00367 1.87323 A53 1.89165 0.00016 0.00000 0.00177 0.00166 1.89332 A54 2.35497 -0.00019 0.00000 -0.00387 -0.00382 2.35115 A55 2.03656 0.00004 0.00000 0.00209 0.00214 2.03870 D1 0.76746 -0.00008 0.00000 0.06404 0.06383 0.83129 D2 -1.28395 -0.00009 0.00000 0.06981 0.07000 -1.21395 D3 -2.33557 -0.00005 0.00000 0.05960 0.05968 -2.27589 D4 -1.25302 -0.00002 0.00000 0.06738 0.06735 -1.18567 D5 2.97876 -0.00003 0.00000 0.07315 0.07351 3.05227 D6 1.92714 0.00001 0.00000 0.06293 0.06320 1.99033 D7 2.92705 -0.00003 0.00000 0.06053 0.06012 2.98717 D8 0.87565 -0.00005 0.00000 0.06630 0.06628 0.94193 D9 -0.17597 0.00000 0.00000 0.05609 0.05597 -0.12001 D10 0.06429 -0.00002 0.00000 -0.11716 -0.11714 -0.05285 D11 2.24926 -0.00002 0.00000 -0.12106 -0.12126 2.12801 D12 -2.02420 0.00004 0.00000 -0.12224 -0.12212 -2.14633 D13 2.15584 -0.00006 0.00000 -0.12210 -0.12218 2.03366 D14 -1.94237 -0.00005 0.00000 -0.12599 -0.12630 -2.06867 D15 0.06735 0.00001 0.00000 -0.12717 -0.12717 -0.05982 D16 -2.11884 -0.00005 0.00000 -0.12138 -0.12118 -2.24002 D17 0.06613 -0.00005 0.00000 -0.12528 -0.12530 -0.05917 D18 2.07585 0.00001 0.00000 -0.12646 -0.12617 1.94968 D19 -0.83798 0.00002 0.00000 0.05246 0.05289 -0.78509 D20 1.07937 0.00003 0.00000 0.06056 0.06062 1.13999 D21 2.26557 -0.00001 0.00000 0.05691 0.05706 2.32263 D22 -2.99037 0.00000 0.00000 0.04732 0.04777 -2.94260 D23 -1.07302 0.00002 0.00000 0.05543 0.05550 -1.01753 D24 0.11318 -0.00002 0.00000 0.05177 0.05193 0.16512 D25 1.18443 0.00003 0.00000 0.05202 0.05212 1.23656 D26 3.10177 0.00004 0.00000 0.06013 0.05985 -3.12156 D27 -1.99520 0.00000 0.00000 0.05648 0.05629 -1.93891 D28 0.06813 0.00004 0.00000 -0.10313 -0.10309 -0.03496 D29 2.16138 -0.00002 0.00000 -0.10682 -0.10699 2.05439 D30 -2.11117 -0.00003 0.00000 -0.10667 -0.10660 -2.21778 D31 2.24990 0.00004 0.00000 -0.10366 -0.10370 2.14620 D32 -1.94004 -0.00002 0.00000 -0.10735 -0.10759 -2.04763 D33 0.07059 -0.00003 0.00000 -0.10721 -0.10721 -0.03661 D34 -2.02091 0.00004 0.00000 -0.10530 -0.10510 -2.12601 D35 0.07233 -0.00002 0.00000 -0.10899 -0.10899 -0.03665 D36 2.08297 -0.00003 0.00000 -0.10885 -0.10861 1.97436 D37 1.02909 0.00002 0.00000 0.03550 0.03491 1.06399 D38 -0.87277 0.00005 0.00000 0.02939 0.02909 -0.84367 D39 -3.01383 0.00002 0.00000 0.03294 0.03263 -2.98120 D40 -1.13927 -0.00002 0.00000 0.03104 0.03148 -1.10779 D41 -3.04112 0.00000 0.00000 0.02494 0.02566 -3.01546 D42 1.10101 -0.00003 0.00000 0.02849 0.02920 1.13020 D43 3.02807 -0.00006 0.00000 0.01332 0.01294 3.04101 D44 1.12621 -0.00004 0.00000 0.00721 0.00713 1.13334 D45 -1.01485 -0.00007 0.00000 0.01076 0.01066 -1.00418 D46 -1.16997 -0.00009 0.00000 0.06450 0.06444 -1.10553 D47 3.09053 -0.00001 0.00000 0.06529 0.06556 -3.12709 D48 0.98725 -0.00002 0.00000 0.06223 0.06217 1.04942 D49 0.76272 -0.00009 0.00000 0.05220 0.05177 0.81449 D50 -1.25997 -0.00002 0.00000 0.05299 0.05290 -1.20708 D51 2.91993 -0.00003 0.00000 0.04993 0.04951 2.96944 D52 -2.35173 -0.00003 0.00000 0.07242 0.07227 -2.27946 D53 1.90876 0.00004 0.00000 0.07321 0.07340 1.98216 D54 -0.19451 0.00003 0.00000 0.07015 0.07001 -0.12451 D55 1.20305 0.00011 0.00000 0.08093 0.08062 1.28367 D56 -0.95258 0.00005 0.00000 0.07942 0.07939 -0.87319 D57 -3.06017 0.00006 0.00000 0.08288 0.08245 -2.97773 D58 -0.83299 0.00012 0.00000 0.06507 0.06526 -0.76773 D59 -2.98861 0.00006 0.00000 0.06357 0.06403 -2.92459 D60 1.18698 0.00007 0.00000 0.06703 0.06708 1.25406 D61 2.28111 0.00005 0.00000 0.04446 0.04429 2.32540 D62 0.12548 -0.00001 0.00000 0.04295 0.04306 0.16854 D63 -1.98211 0.00000 0.00000 0.04642 0.04612 -1.93600 D64 1.11918 0.00010 0.00000 0.03977 0.03953 1.15871 D65 3.02505 0.00002 0.00000 0.03441 0.03392 3.05897 D66 -1.12047 0.00004 0.00000 0.04178 0.04139 -1.07908 D67 -1.04576 0.00006 0.00000 0.03767 0.03827 -1.00749 D68 0.86011 -0.00002 0.00000 0.03231 0.03267 0.89278 D69 2.99777 0.00000 0.00000 0.03968 0.04014 3.03791 D70 -3.03053 0.00007 0.00000 0.03386 0.03398 -2.99654 D71 -1.12466 -0.00001 0.00000 0.02849 0.02838 -1.09628 D72 1.01300 0.00001 0.00000 0.03587 0.03585 1.04885 D73 0.01425 -0.00003 0.00000 -0.04211 -0.04197 -0.02772 D74 1.70358 -0.00002 0.00000 -0.01856 -0.01843 1.68515 D75 -1.53180 0.00003 0.00000 -0.01614 -0.01591 -1.54772 D76 -1.68928 0.00000 0.00000 -0.02631 -0.02631 -1.71558 D77 0.00005 0.00001 0.00000 -0.00275 -0.00276 -0.00271 D78 3.04785 0.00005 0.00000 -0.00034 -0.00025 3.04761 D79 1.54616 -0.00004 0.00000 -0.03336 -0.03345 1.51272 D80 -3.04769 -0.00003 0.00000 -0.00981 -0.00990 -3.05759 D81 0.00011 0.00001 0.00000 -0.00739 -0.00739 -0.00728 D82 -1.84975 0.00007 0.00000 -0.00874 -0.00835 -1.85809 D83 1.29110 0.00003 0.00000 -0.01081 -0.01049 1.28062 D84 -0.00528 0.00000 0.00000 0.00268 0.00261 -0.00267 D85 3.13557 -0.00004 0.00000 0.00061 0.00047 3.13604 D86 3.05053 0.00003 0.00000 0.00891 0.00894 3.05946 D87 -0.09181 -0.00001 0.00000 0.00683 0.00679 -0.08502 D88 1.85619 -0.00008 0.00000 -0.00916 -0.00962 1.84657 D89 -1.28414 -0.00002 0.00000 -0.00354 -0.00394 -1.28807 D90 0.00519 -0.00001 0.00000 0.00195 0.00204 0.00723 D91 -3.13514 0.00005 0.00000 0.00757 0.00773 -3.12741 D92 -3.05067 -0.00005 0.00000 -0.00007 -0.00006 -3.05073 D93 0.09218 0.00002 0.00000 0.00555 0.00563 0.09781 D94 0.00844 0.00000 0.00000 -0.00142 -0.00130 0.00714 D95 -3.13256 0.00003 0.00000 0.00022 0.00041 -3.13215 D96 -0.00842 0.00001 0.00000 -0.00022 -0.00035 -0.00876 D97 3.13218 -0.00004 0.00000 -0.00467 -0.00488 3.12730 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.255120 0.001800 NO RMS Displacement 0.057095 0.001200 NO Predicted change in Energy=-4.250362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406896 -0.545667 2.391271 2 6 0 2.952728 -0.943841 0.006598 3 6 0 2.473693 1.394484 0.791439 4 6 0 2.139772 -1.237903 1.159022 5 6 0 -0.333090 -0.297744 0.782817 6 6 0 -0.172754 1.033725 0.558920 7 6 0 3.173317 0.612427 -0.195725 8 6 0 2.563828 1.020395 2.178635 9 6 0 -0.434160 -0.972969 -0.542894 10 8 0 -0.331561 0.005382 -1.553968 11 6 0 -0.162361 1.251892 -0.916640 12 8 0 -0.038849 2.225965 -1.638442 13 8 0 -0.575967 -2.127132 -0.907628 14 1 0 3.399510 -0.862139 2.816271 15 1 0 1.621621 -0.734532 3.165481 16 1 0 2.524659 -1.384508 -0.929822 17 1 0 3.993070 -1.351366 0.139029 18 1 0 1.847631 2.234212 0.470028 19 1 0 1.315160 -1.954665 1.075396 20 1 0 -0.459033 -0.831128 1.724380 21 1 0 -0.141624 1.856230 1.272863 22 1 0 4.285603 0.747687 -0.093742 23 1 0 2.884346 0.894197 -1.240123 24 1 0 1.810311 1.559402 2.806958 25 1 0 3.585217 1.249566 2.590447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.478536 0.000000 3 C 2.515573 2.512611 0.000000 4 C 1.438396 1.440643 2.678821 0.000000 5 C 3.186866 3.437523 3.277459 2.672168 0.000000 6 C 3.536464 3.739581 2.681024 3.296695 1.359650 7 C 2.936176 1.584792 1.440687 2.515408 3.752446 8 C 1.588204 2.954186 1.439577 2.513831 3.475333 9 C 4.106520 3.431298 3.980061 3.097069 1.491191 10 O 4.834016 3.758051 3.911519 3.874734 2.356364 11 C 4.557913 3.921402 3.144303 3.975836 2.306225 12 O 5.468290 4.658687 3.592847 4.956872 3.509726 13 O 4.720301 3.832451 4.958733 3.526615 2.502649 14 H 1.125195 2.846147 3.170083 2.115328 4.287865 15 H 1.118807 3.434269 3.300729 2.132543 3.112679 16 H 3.427416 1.119961 3.269271 2.129061 3.504415 17 H 2.870139 1.125134 3.205283 2.118484 4.498916 18 H 3.425153 3.396473 1.095628 3.551850 3.356216 19 H 2.215556 2.201301 3.555225 1.095777 2.355359 20 H 2.956312 3.821465 3.797974 2.690518 1.089450 21 H 3.676262 4.361060 2.699048 3.845958 2.217298 22 H 3.373069 2.155897 2.117760 3.180657 4.815974 23 H 3.935504 2.222020 2.132174 3.294866 3.983078 24 H 2.227111 3.925986 2.128284 3.263304 3.484295 25 H 2.156611 3.447804 2.119651 3.213377 4.584194 6 7 8 9 10 6 C 0.000000 7 C 3.455889 0.000000 8 C 3.180022 2.485056 0.000000 9 C 2.304159 3.955742 4.513109 0.000000 10 O 2.355208 3.807558 4.831755 1.410662 0.000000 11 C 1.491637 3.472086 4.131153 2.272348 1.410178 12 O 2.503550 3.873364 4.774663 3.404361 2.241385 13 O 3.507758 4.697778 5.412048 1.218702 2.241675 14 H 4.631523 3.361194 2.156126 5.098363 5.811409 15 H 3.625007 3.939513 2.222924 4.246779 5.160968 16 H 3.916662 2.224276 3.930344 3.012257 3.237182 17 H 4.818616 2.154190 3.439183 4.495395 4.838330 18 H 2.351813 2.197921 2.214865 4.064307 3.716601 19 H 3.378033 3.414448 3.409881 2.577346 3.669745 20 H 2.217641 4.354839 3.573818 2.271842 3.385788 21 H 1.089586 3.833097 2.972964 3.374451 3.384182 22 H 4.514945 1.125111 2.864014 5.043665 4.899130 23 H 3.549913 1.119673 3.436069 3.871036 3.351201 24 H 3.043445 3.430839 1.119423 4.761519 5.101006 25 H 4.277387 2.887622 1.124875 5.559935 5.836550 11 12 13 14 15 11 C 0.000000 12 O 1.218635 0.000000 13 O 3.404255 4.446576 0.000000 14 H 5.575901 6.418969 5.592142 0.000000 15 H 4.877723 5.882124 4.833110 1.816349 0.000000 16 H 3.764420 4.484333 3.188396 3.882196 4.243755 17 H 5.015875 5.675656 4.751148 2.785549 3.894056 18 H 2.632085 2.829226 5.176204 4.183368 4.016215 19 H 4.053798 5.164874 2.745632 2.927247 2.439487 20 H 3.376680 4.564093 2.936115 4.010180 2.532829 21 H 2.271470 2.936488 4.561839 4.723481 3.661023 22 H 4.551458 4.824136 5.706300 3.441639 4.462769 23 H 3.084641 3.236871 4.605730 4.450218 4.863803 24 H 4.225065 4.860584 5.751783 2.896464 2.329437 25 H 5.132641 5.654265 6.399537 2.131849 2.850091 16 17 18 19 20 16 H 0.000000 17 H 1.816527 0.000000 18 H 3.938665 4.191520 0.000000 19 H 2.410160 2.900338 4.265757 0.000000 20 H 4.031556 4.754494 4.036137 2.198016 0.000000 21 H 4.739544 5.354433 2.178199 4.084622 2.743448 22 H 2.888981 2.132084 2.910549 4.182478 5.320695 23 H 2.327694 2.859000 2.407288 3.992492 4.789907 24 H 4.810450 4.511636 2.432694 3.948689 3.469370 25 H 4.522767 3.597310 2.912887 4.208995 4.629829 21 22 23 24 25 21 H 0.000000 22 H 4.764118 0.000000 23 H 4.049334 1.816363 0.000000 24 H 2.500321 3.898720 4.239684 0.000000 25 H 3.999177 2.819095 3.910342 1.814709 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383524 -0.807560 0.782172 2 6 0 1.341103 -0.759134 -1.465973 3 6 0 1.432011 1.347638 -0.099787 4 6 0 1.416987 -1.330746 -0.145763 5 6 0 -0.766249 -0.675088 1.248538 6 6 0 -0.788856 0.684374 1.247701 7 6 0 1.377469 0.825048 -1.441243 8 6 0 2.363411 0.779485 0.839403 9 6 0 -1.660201 -1.145531 0.151641 10 8 0 -2.212194 -0.018282 -0.492237 11 6 0 -1.694692 1.126552 0.148193 12 8 0 -2.051361 2.207815 -0.286239 13 8 0 -1.988337 -2.238305 -0.276620 14 1 0 3.428823 -1.053265 0.445954 15 1 0 2.246509 -1.214305 1.815378 16 1 0 0.429064 -1.102496 -2.017878 17 1 0 2.243713 -1.042743 -2.074896 18 1 0 0.734836 2.137762 0.200300 19 1 0 0.722694 -2.127600 0.143560 20 1 0 -0.278982 -1.358883 1.942725 21 1 0 -0.329251 1.384104 1.945083 22 1 0 2.313643 1.087131 -2.007605 23 1 0 0.502460 1.224038 -2.014683 24 1 0 2.155585 1.112229 1.887829 25 1 0 3.418997 1.073975 0.585716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1502538 0.7158742 0.5880458 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.9628139571 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005756 0.002259 -0.003181 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.695932068322E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 0.000337282 0.000682918 0.001483672 2 6 0.000293697 0.000032660 -0.000884985 3 6 -0.000059876 0.000650955 -0.001264345 4 6 -0.000412482 -0.001050646 -0.000539085 5 6 -0.000119333 0.001782454 -0.000047926 6 6 -0.000443868 -0.001062551 0.000950218 7 6 0.000472458 -0.000368844 0.000451721 8 6 -0.000015760 0.000169500 0.000451271 9 6 -0.000073124 -0.000943210 -0.000723461 10 8 -0.000118697 -0.000154051 0.000896696 11 6 0.000487069 0.000498565 -0.000268758 12 8 -0.000192515 -0.000054546 -0.000306725 13 8 -0.000074912 -0.000077474 -0.000491918 14 1 0.000028359 0.000053586 0.000176101 15 1 -0.000085581 -0.000062887 -0.000043143 16 1 0.000053438 0.000047174 -0.000108757 17 1 0.000001474 -0.000004548 -0.000061443 18 1 -0.000298477 0.000035449 0.000110514 19 1 0.000018677 0.000124134 0.000029147 20 1 -0.000050078 -0.000151810 0.000028643 21 1 0.000115134 0.000104854 -0.000059865 22 1 0.000033038 -0.000011536 -0.000019754 23 1 -0.000067062 0.000015820 0.000069488 24 1 0.000100065 -0.000014145 0.000132927 25 1 0.000071076 -0.000241821 0.000039766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782454 RMS 0.000476279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001544987 RMS 0.000221285 Search for a saddle point. Step number 75 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 46 50 51 52 54 56 57 66 67 68 69 70 71 72 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01423 0.00014 0.00120 0.00282 0.00399 Eigenvalues --- 0.00702 0.00883 0.01214 0.01297 0.01625 Eigenvalues --- 0.01921 0.02403 0.02577 0.02695 0.03328 Eigenvalues --- 0.03395 0.03685 0.03728 0.03981 0.04063 Eigenvalues --- 0.04095 0.04221 0.04323 0.04415 0.04983 Eigenvalues --- 0.05342 0.05486 0.05643 0.06517 0.06778 Eigenvalues --- 0.06916 0.07294 0.07661 0.08452 0.09241 Eigenvalues --- 0.09359 0.11204 0.11670 0.13225 0.15251 Eigenvalues --- 0.15868 0.16260 0.17137 0.23423 0.28055 Eigenvalues --- 0.31663 0.35008 0.35429 0.36386 0.36906 Eigenvalues --- 0.37484 0.37620 0.37669 0.38053 0.38059 Eigenvalues --- 0.38337 0.39486 0.39828 0.40718 0.42773 Eigenvalues --- 0.43648 0.44768 0.45889 0.49978 0.51751 Eigenvalues --- 0.70935 0.92054 1.29173 1.32102 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 0.53733 0.52145 0.19503 0.17396 -0.15982 D27 D3 D24 D21 A24 1 -0.15548 0.15255 -0.14480 -0.14463 -0.14120 RFO step: Lambda0=9.633325619D-06 Lambda=-7.61908142D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02300480 RMS(Int)= 0.00022482 Iteration 2 RMS(Cart)= 0.00030034 RMS(Int)= 0.00005838 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71817 0.00154 0.00000 0.00361 0.00361 2.72179 R2 3.00127 0.00000 0.00000 -0.00163 -0.00166 2.99961 R3 2.12631 0.00008 0.00000 -0.00011 -0.00011 2.12620 R4 2.11424 0.00004 0.00000 0.00052 0.00052 2.11476 R5 2.72242 0.00089 0.00000 0.00179 0.00180 2.72422 R6 2.99482 0.00002 0.00000 -0.00319 -0.00313 2.99169 R7 2.11642 0.00005 0.00000 0.00016 0.00016 2.11658 R8 2.12619 0.00000 0.00000 0.00009 0.00009 2.12629 R9 5.06640 0.00017 0.00000 -0.01962 -0.01963 5.04677 R10 2.72250 0.00024 0.00000 0.00147 0.00151 2.72401 R11 2.72041 0.00085 0.00000 0.00197 0.00194 2.72234 R12 2.07044 0.00017 0.00000 -0.00021 -0.00021 2.07022 R13 5.04967 0.00037 0.00000 -0.00890 -0.00890 5.04077 R14 2.07072 -0.00010 0.00000 -0.00039 -0.00039 2.07032 R15 2.56937 -0.00039 0.00000 -0.00056 -0.00060 2.56876 R16 2.81794 0.00104 0.00000 0.00162 0.00162 2.81957 R17 2.05876 0.00010 0.00000 0.00031 0.00031 2.05907 R18 2.81879 0.00038 0.00000 0.00092 0.00090 2.81969 R19 2.05902 0.00004 0.00000 0.00003 0.00003 2.05905 R20 2.12615 0.00003 0.00000 0.00014 0.00014 2.12630 R21 2.11587 -0.00004 0.00000 0.00041 0.00041 2.11628 R22 2.11540 0.00000 0.00000 -0.00056 -0.00056 2.11484 R23 2.12571 0.00003 0.00000 0.00044 0.00044 2.12614 R24 2.66576 -0.00054 0.00000 -0.00093 -0.00091 2.66486 R25 2.30301 0.00023 0.00000 0.00005 0.00005 2.30306 R26 2.66485 -0.00008 0.00000 -0.00009 -0.00007 2.66478 R27 2.30289 0.00012 0.00000 0.00017 0.00017 2.30305 A1 1.95865 -0.00025 0.00000 0.00200 0.00176 1.96041 A2 1.93056 0.00014 0.00000 0.00171 0.00176 1.93232 A3 1.96193 0.00002 0.00000 -0.00461 -0.00454 1.95739 A4 1.81392 0.00005 0.00000 0.00006 0.00016 1.81409 A5 1.90547 0.00011 0.00000 0.00242 0.00247 1.90794 A6 1.88634 -0.00006 0.00000 -0.00128 -0.00132 1.88501 A7 1.96180 -0.00020 0.00000 0.00024 0.00010 1.96190 A8 1.95287 0.00015 0.00000 0.00021 0.00025 1.95311 A9 1.93231 0.00006 0.00000 -0.00086 -0.00083 1.93148 A10 1.91011 -0.00001 0.00000 -0.00101 -0.00095 1.90916 A11 1.81523 0.00006 0.00000 0.00190 0.00194 1.81717 A12 1.88527 -0.00006 0.00000 -0.00041 -0.00043 1.88484 A13 1.92504 0.00001 0.00000 -0.00062 -0.00067 1.92438 A14 1.68143 -0.00003 0.00000 0.00164 0.00160 1.68303 A15 1.06288 0.00001 0.00000 0.01014 0.01019 1.07307 A16 2.08152 -0.00002 0.00000 -0.00557 -0.00560 2.07591 A17 2.08579 0.00015 0.00000 0.00445 0.00445 2.09024 A18 2.11487 -0.00013 0.00000 0.00157 0.00155 2.11642 A19 2.07403 0.00002 0.00000 0.00251 0.00246 2.07650 A20 1.69426 -0.00001 0.00000 -0.00448 -0.00448 1.68978 A21 2.11756 -0.00004 0.00000 -0.00162 -0.00160 2.11596 A22 1.91535 -0.00005 0.00000 0.00128 0.00123 1.91658 A23 2.09108 0.00001 0.00000 -0.00092 -0.00090 2.09018 A24 1.07354 0.00001 0.00000 0.00155 0.00160 1.07515 A25 1.83236 0.00000 0.00000 -0.00918 -0.00939 1.82297 A26 1.59937 -0.00001 0.00000 0.01472 0.01487 1.61424 A27 1.38274 -0.00002 0.00000 -0.00060 -0.00053 1.38221 A28 1.88075 0.00021 0.00000 0.00134 0.00133 1.88208 A29 2.25931 -0.00003 0.00000 0.00017 0.00018 2.25950 A30 2.13983 -0.00018 0.00000 -0.00189 -0.00190 2.13794 A31 1.80688 0.00018 0.00000 0.01233 0.01213 1.81900 A32 1.63007 -0.00009 0.00000 -0.01495 -0.01488 1.61519 A33 1.38309 -0.00009 0.00000 0.00140 0.00148 1.38458 A34 1.88278 -0.00003 0.00000 -0.00044 -0.00039 1.88239 A35 2.25842 0.00014 0.00000 0.00149 0.00145 2.25986 A36 2.13835 -0.00011 0.00000 -0.00105 -0.00105 2.13730 A37 1.95843 0.00025 0.00000 0.00263 0.00252 1.96095 A38 1.81738 0.00002 0.00000 0.00065 0.00069 1.81807 A39 1.90740 -0.00016 0.00000 0.00035 0.00039 1.90779 A40 1.93127 -0.00001 0.00000 -0.00058 -0.00056 1.93071 A41 1.95757 -0.00014 0.00000 -0.00276 -0.00272 1.95484 A42 1.88540 0.00005 0.00000 -0.00012 -0.00014 1.88526 A43 1.95958 0.00012 0.00000 0.00063 0.00035 1.95993 A44 1.91042 -0.00010 0.00000 -0.00139 -0.00133 1.90909 A45 1.81481 -0.00016 0.00000 -0.00094 -0.00083 1.81398 A46 1.95368 0.00001 0.00000 0.00307 0.00315 1.95683 A47 1.93551 0.00010 0.00000 -0.00264 -0.00257 1.93294 A48 1.88349 0.00001 0.00000 0.00098 0.00094 1.88443 A49 1.89466 -0.00056 0.00000 -0.00211 -0.00213 1.89253 A50 2.35010 0.00079 0.00000 0.00338 0.00339 2.35349 A51 2.03842 -0.00023 0.00000 -0.00127 -0.00126 2.03716 A52 1.87323 0.00063 0.00000 0.00219 0.00220 1.87543 A53 1.89332 -0.00025 0.00000 -0.00096 -0.00100 1.89232 A54 2.35115 0.00047 0.00000 0.00247 0.00248 2.35364 A55 2.03870 -0.00022 0.00000 -0.00148 -0.00147 2.03723 D1 0.83129 0.00000 0.00000 -0.02674 -0.02673 0.80456 D2 -1.21395 0.00006 0.00000 -0.02630 -0.02620 -1.24015 D3 -2.27589 0.00004 0.00000 -0.02565 -0.02561 -2.30150 D4 -1.18567 0.00000 0.00000 -0.02912 -0.02913 -1.21480 D5 3.05227 0.00006 0.00000 -0.02868 -0.02860 3.02367 D6 1.99033 0.00005 0.00000 -0.02803 -0.02801 1.96233 D7 2.98717 -0.00004 0.00000 -0.02553 -0.02558 2.96160 D8 0.94193 0.00002 0.00000 -0.02509 -0.02505 0.91688 D9 -0.12001 0.00001 0.00000 -0.02444 -0.02446 -0.14446 D10 -0.05285 0.00002 0.00000 0.04063 0.04065 -0.01220 D11 2.12801 0.00005 0.00000 0.04402 0.04398 2.17199 D12 -2.14633 -0.00006 0.00000 0.04406 0.04406 -2.10227 D13 2.03366 0.00010 0.00000 0.04376 0.04377 2.07743 D14 -2.06867 0.00012 0.00000 0.04714 0.04710 -2.02157 D15 -0.05982 0.00001 0.00000 0.04718 0.04718 -0.01264 D16 -2.24002 0.00010 0.00000 0.04337 0.04342 -2.19661 D17 -0.05917 0.00013 0.00000 0.04676 0.04675 -0.01242 D18 1.94968 0.00001 0.00000 0.04679 0.04683 1.99651 D19 -0.78509 0.00002 0.00000 -0.00554 -0.00550 -0.79059 D20 1.13999 -0.00002 0.00000 -0.00890 -0.00893 1.13106 D21 2.32263 -0.00003 0.00000 -0.00663 -0.00662 2.31601 D22 -2.94260 0.00007 0.00000 -0.00456 -0.00451 -2.94711 D23 -1.01753 0.00003 0.00000 -0.00791 -0.00793 -1.02546 D24 0.16512 0.00003 0.00000 -0.00564 -0.00563 0.15949 D25 1.23656 0.00001 0.00000 -0.00358 -0.00356 1.23300 D26 -3.12156 -0.00003 0.00000 -0.00694 -0.00698 -3.12854 D27 -1.93891 -0.00004 0.00000 -0.00467 -0.00468 -1.94359 D28 -0.03496 -0.00010 0.00000 0.01996 0.01996 -0.01500 D29 2.05439 0.00003 0.00000 0.02104 0.02103 2.07543 D30 -2.21778 0.00003 0.00000 0.02139 0.02140 -2.19638 D31 2.14620 -0.00006 0.00000 0.01965 0.01964 2.16584 D32 -2.04763 0.00007 0.00000 0.02073 0.02071 -2.02692 D33 -0.03661 0.00006 0.00000 0.02108 0.02107 -0.01554 D34 -2.12601 -0.00010 0.00000 0.01969 0.01970 -2.10631 D35 -0.03665 0.00002 0.00000 0.02077 0.02078 -0.01587 D36 1.97436 0.00002 0.00000 0.02112 0.02114 1.99550 D37 1.06399 -0.00019 0.00000 -0.03252 -0.03261 1.03139 D38 -0.84367 -0.00016 0.00000 -0.02976 -0.02975 -0.87342 D39 -2.98120 -0.00007 0.00000 -0.03141 -0.03143 -3.01263 D40 -1.10779 -0.00016 0.00000 -0.02681 -0.02683 -1.13462 D41 -3.01546 -0.00012 0.00000 -0.02405 -0.02397 -3.03942 D42 1.13020 -0.00003 0.00000 -0.02571 -0.02565 1.10455 D43 3.04101 -0.00002 0.00000 -0.02545 -0.02551 3.01550 D44 1.13334 0.00001 0.00000 -0.02269 -0.02265 1.11069 D45 -1.00418 0.00010 0.00000 -0.02434 -0.02433 -1.02851 D46 -1.10553 0.00021 0.00000 -0.00454 -0.00448 -1.11001 D47 -3.12709 0.00004 0.00000 -0.00661 -0.00654 -3.13364 D48 1.04942 0.00008 0.00000 -0.00417 -0.00413 1.04529 D49 0.81449 0.00016 0.00000 -0.00621 -0.00624 0.80825 D50 -1.20708 -0.00001 0.00000 -0.00827 -0.00830 -1.21538 D51 2.96944 0.00003 0.00000 -0.00584 -0.00589 2.96355 D52 -2.27946 0.00017 0.00000 -0.01675 -0.01675 -2.29621 D53 1.98216 0.00000 0.00000 -0.01881 -0.01881 1.96335 D54 -0.12451 0.00004 0.00000 -0.01638 -0.01640 -0.14091 D55 1.28367 -0.00007 0.00000 -0.02742 -0.02752 1.25615 D56 -0.87319 -0.00003 0.00000 -0.02839 -0.02842 -0.90161 D57 -2.97773 -0.00013 0.00000 -0.02990 -0.02998 -3.00770 D58 -0.76773 -0.00005 0.00000 -0.02547 -0.02548 -0.79321 D59 -2.92459 -0.00002 0.00000 -0.02643 -0.02637 -2.95096 D60 1.25406 -0.00011 0.00000 -0.02794 -0.02793 1.22613 D61 2.32540 -0.00005 0.00000 -0.01467 -0.01472 2.31067 D62 0.16854 -0.00002 0.00000 -0.01564 -0.01562 0.15292 D63 -1.93600 -0.00011 0.00000 -0.01715 -0.01718 -1.95318 D64 1.15871 -0.00005 0.00000 -0.02782 -0.02777 1.13094 D65 3.05897 0.00016 0.00000 -0.02323 -0.02328 3.03569 D66 -1.07908 -0.00002 0.00000 -0.02817 -0.02820 -1.10728 D67 -1.00749 -0.00005 0.00000 -0.02884 -0.02872 -1.03621 D68 0.89278 0.00016 0.00000 -0.02426 -0.02423 0.86855 D69 3.03791 -0.00002 0.00000 -0.02920 -0.02915 3.00876 D70 -2.99654 -0.00009 0.00000 -0.02747 -0.02741 -3.02395 D71 -1.09628 0.00012 0.00000 -0.02288 -0.02292 -1.11920 D72 1.04885 -0.00006 0.00000 -0.02782 -0.02784 1.02101 D73 -0.02772 0.00008 0.00000 0.02836 0.02842 0.00070 D74 1.68515 0.00003 0.00000 0.01638 0.01643 1.70158 D75 -1.54772 0.00003 0.00000 0.01624 0.01632 -1.53140 D76 -1.71558 0.00003 0.00000 0.01509 0.01511 -1.70048 D77 -0.00271 -0.00002 0.00000 0.00311 0.00311 0.00041 D78 3.04761 -0.00002 0.00000 0.00298 0.00300 3.05061 D79 1.51272 0.00005 0.00000 0.02013 0.02012 1.53284 D80 -3.05759 0.00000 0.00000 0.00815 0.00813 -3.04947 D81 -0.00728 0.00000 0.00000 0.00802 0.00801 0.00074 D82 -1.85809 -0.00002 0.00000 0.00204 0.00216 -1.85593 D83 1.28062 0.00002 0.00000 0.00245 0.00255 1.28317 D84 -0.00267 0.00000 0.00000 -0.00246 -0.00248 -0.00515 D85 3.13604 0.00004 0.00000 -0.00205 -0.00209 3.13395 D86 3.05946 -0.00001 0.00000 -0.00697 -0.00696 3.05251 D87 -0.08502 0.00003 0.00000 -0.00656 -0.00657 -0.09158 D88 1.84657 0.00018 0.00000 0.00498 0.00484 1.85141 D89 -1.28807 0.00003 0.00000 0.00053 0.00041 -1.28766 D90 0.00723 0.00003 0.00000 -0.00280 -0.00277 0.00446 D91 -3.12741 -0.00012 0.00000 -0.00724 -0.00720 -3.13461 D92 -3.05073 0.00002 0.00000 -0.00283 -0.00283 -3.05356 D93 0.09781 -0.00013 0.00000 -0.00728 -0.00725 0.09056 D94 0.00714 0.00002 0.00000 0.00067 0.00071 0.00785 D95 -3.13215 -0.00001 0.00000 0.00034 0.00039 -3.13176 D96 -0.00876 -0.00004 0.00000 0.00119 0.00115 -0.00761 D97 3.12730 0.00009 0.00000 0.00475 0.00469 3.13199 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.088692 0.001800 NO RMS Displacement 0.022994 0.001200 NO Predicted change in Energy=-3.525683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392612 -0.529611 2.398025 2 6 0 2.959274 -0.950516 0.017680 3 6 0 2.467152 1.394445 0.778624 4 6 0 2.141128 -1.237808 1.169327 5 6 0 -0.331313 -0.317961 0.774040 6 6 0 -0.168957 1.017106 0.576512 7 6 0 3.161545 0.603574 -0.206376 8 6 0 2.576212 1.030210 2.168147 9 6 0 -0.429543 -0.969384 -0.564695 10 8 0 -0.326216 0.029111 -1.555123 11 6 0 -0.158538 1.263876 -0.895019 12 8 0 -0.040085 2.250725 -1.600276 13 8 0 -0.569681 -2.115535 -0.954562 14 1 0 3.370107 -0.853695 2.851248 15 1 0 1.586780 -0.699811 3.155659 16 1 0 2.543310 -1.409645 -0.915422 17 1 0 4.002933 -1.344850 0.163670 18 1 0 1.841504 2.234868 0.458611 19 1 0 1.322699 -1.961573 1.088042 20 1 0 -0.464744 -0.869151 1.704439 21 1 0 -0.136300 1.826358 1.305403 22 1 0 4.273687 0.751653 -0.121177 23 1 0 2.855562 0.870127 -1.250156 24 1 0 1.847559 1.588304 2.808487 25 1 0 3.611275 1.241154 2.555462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482803 0.000000 3 C 2.515951 2.513973 0.000000 4 C 1.440308 1.441593 2.680987 0.000000 5 C 3.178348 3.435138 3.280817 2.667459 0.000000 6 C 3.503125 3.737600 2.670637 3.282158 1.359332 7 C 2.942494 1.583133 1.441486 2.514855 3.743060 8 C 1.587323 2.948647 1.440603 2.516117 3.494969 9 C 4.115297 3.438545 3.972786 3.112432 1.492050 10 O 4.830278 3.771979 3.887598 3.887866 2.354885 11 C 4.535318 3.931577 3.116469 3.975979 2.306040 12 O 5.443776 4.675669 3.560705 4.959663 3.510034 13 O 4.746596 3.841360 4.954417 3.553842 2.505226 14 H 1.125139 2.864833 3.188296 2.118205 4.278121 15 H 1.119081 3.434168 3.288048 2.131257 3.081720 16 H 3.431633 1.120047 3.276967 2.130131 3.508492 17 H 2.872298 1.125184 3.200083 2.118755 4.495859 18 H 3.421607 3.404483 1.095516 3.557298 3.367131 19 H 2.216142 2.201429 3.559265 1.095568 2.352830 20 H 2.959870 3.817810 3.817985 2.685669 1.089613 21 H 3.624888 4.353371 2.691098 3.820250 2.217765 22 H 3.395064 2.155073 2.118111 3.189226 4.811602 23 H 3.934821 2.221014 2.131131 3.287507 3.957916 24 H 2.225112 3.933207 2.131155 3.280234 3.538404 25 H 2.155350 3.415972 2.118884 3.198117 4.598729 6 7 8 9 10 6 C 0.000000 7 C 3.446181 0.000000 8 C 3.173236 2.482537 0.000000 9 C 2.305733 3.936813 4.527843 0.000000 10 O 2.354725 3.783332 4.825871 1.410183 0.000000 11 C 1.492115 3.454443 4.112961 2.273765 1.410141 12 O 2.505360 3.860893 4.747176 3.404880 2.240419 13 O 3.509731 4.677112 5.435409 1.218728 2.240414 14 H 4.604269 3.393552 2.155456 5.110714 5.818785 15 H 3.561238 3.934714 2.224214 4.240196 5.136375 16 H 3.933368 2.222164 3.932223 3.025672 3.273136 17 H 4.811855 2.154351 3.419703 4.507586 4.856291 18 H 2.353465 2.201326 2.216644 4.058576 3.690461 19 H 3.370345 3.411283 3.418872 2.605059 3.697035 20 H 2.217584 4.355468 3.615247 2.271619 3.383904 21 H 1.089604 3.828375 2.955657 3.376305 3.383604 22 H 4.504922 1.125187 2.863568 5.027827 4.872102 23 H 3.536387 1.119889 3.433433 3.826953 3.305152 24 H 3.061750 3.433023 1.119125 4.806799 5.118346 25 H 4.272773 2.869933 1.125107 5.563278 5.819776 11 12 13 14 15 11 C 0.000000 12 O 1.218724 0.000000 13 O 3.404850 4.445407 0.000000 14 H 5.565066 6.409594 5.621242 0.000000 15 H 4.828063 5.828488 4.852681 1.815655 0.000000 16 H 3.801067 4.532247 3.192260 3.896214 4.241759 17 H 5.024353 5.690841 4.770031 2.804422 3.899471 18 H 2.602942 2.789201 5.170772 4.195302 3.993907 19 H 4.065724 5.179545 2.788734 2.920303 2.436559 20 H 3.376500 4.564548 2.938498 4.002686 2.518624 21 H 2.271286 2.938080 4.564404 4.676239 3.574071 22 H 4.528335 4.800373 5.689772 3.496986 4.479271 23 H 3.060386 3.226982 4.553443 4.478598 4.846207 24 H 4.224409 4.841404 5.807065 2.878079 2.328949 25 H 5.110560 5.623328 6.408434 2.129329 2.868128 16 17 18 19 20 16 H 0.000000 17 H 1.816353 0.000000 18 H 3.957648 4.192034 0.000000 19 H 2.410059 2.901460 4.274980 0.000000 20 H 4.025443 4.749779 4.062733 2.183639 0.000000 21 H 4.752273 5.337919 2.189896 4.065015 2.744608 22 H 2.880319 2.133019 2.907163 4.187139 5.330347 23 H 2.325276 2.867314 2.410544 3.979367 4.772751 24 H 4.831073 4.499343 2.437211 3.979577 3.550317 25 H 4.496034 3.544219 2.918277 4.200995 4.668143 21 22 23 24 25 21 H 0.000000 22 H 4.757952 0.000000 23 H 4.049260 1.816509 0.000000 24 H 2.500325 3.894742 4.243163 0.000000 25 H 3.993674 2.800500 3.897627 1.815277 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.376158 -0.789047 0.808691 2 6 0 1.350310 -0.794039 -1.452265 3 6 0 1.419985 1.341476 -0.127584 4 6 0 1.422543 -1.339499 -0.119806 5 6 0 -0.769687 -0.677551 1.248144 6 6 0 -0.772949 0.681776 1.246512 7 6 0 1.360581 0.789052 -1.457689 8 6 0 2.368125 0.798254 0.811178 9 6 0 -1.671426 -1.138024 0.152222 10 8 0 -2.209746 -0.003147 -0.488776 11 6 0 -1.677278 1.135732 0.149918 12 8 0 -2.027112 2.220242 -0.282220 13 8 0 -2.015539 -2.225148 -0.277946 14 1 0 3.426440 -1.054300 0.504574 15 1 0 2.213405 -1.161690 1.851279 16 1 0 0.448928 -1.161892 -2.006069 17 1 0 2.262809 -1.076421 -2.046946 18 1 0 0.725200 2.137357 0.162249 19 1 0 0.734087 -2.137581 0.179132 20 1 0 -0.295012 -1.368065 1.944657 21 1 0 -0.301231 1.376533 1.940797 22 1 0 2.285780 1.056461 -2.039535 23 1 0 0.472443 1.163160 -2.028133 24 1 0 2.188743 1.167128 1.852425 25 1 0 3.419415 1.074953 0.521193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1503476 0.7172002 0.5888376 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0794998133 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004908 -0.000547 0.002086 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699322241820E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 0.000019953 0.000034662 0.000242599 2 6 -0.000018060 -0.000119908 -0.000017356 3 6 0.000002781 -0.000092368 -0.000113031 4 6 -0.000016124 0.000019350 -0.000218142 5 6 0.000021314 0.000218696 0.000074908 6 6 0.000017076 -0.000085241 0.000072935 7 6 0.000002271 0.000095419 -0.000001601 8 6 -0.000008946 0.000056125 0.000018968 9 6 0.000006209 -0.000153170 -0.000085336 10 8 -0.000030840 -0.000027545 0.000079929 11 6 0.000083917 0.000064512 -0.000033907 12 8 -0.000025309 -0.000013193 -0.000022830 13 8 -0.000007840 -0.000001812 -0.000047313 14 1 -0.000003270 -0.000021628 0.000027284 15 1 0.000006354 -0.000016983 0.000020064 16 1 0.000032922 -0.000014934 -0.000010747 17 1 -0.000012540 -0.000027687 -0.000006531 18 1 -0.000063604 0.000012536 0.000030825 19 1 -0.000022705 0.000013215 -0.000024183 20 1 -0.000021189 -0.000012489 -0.000007947 21 1 0.000005980 0.000005638 0.000003754 22 1 0.000003147 0.000035144 -0.000014360 23 1 0.000018453 0.000005480 0.000007529 24 1 0.000008082 0.000015381 0.000014287 25 1 0.000001969 0.000010798 0.000010200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242599 RMS 0.000062553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231369 RMS 0.000030580 Search for a saddle point. Step number 76 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 42 43 45 46 51 52 53 54 57 65 66 67 68 69 70 71 72 74 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01371 0.00013 0.00168 0.00255 0.00452 Eigenvalues --- 0.00760 0.00884 0.01210 0.01299 0.01610 Eigenvalues --- 0.01867 0.02365 0.02533 0.02688 0.03325 Eigenvalues --- 0.03400 0.03682 0.03727 0.03979 0.04064 Eigenvalues --- 0.04094 0.04211 0.04328 0.04408 0.04983 Eigenvalues --- 0.05337 0.05460 0.05632 0.06511 0.06778 Eigenvalues --- 0.06887 0.07292 0.07663 0.08454 0.09238 Eigenvalues --- 0.09363 0.11199 0.11679 0.13238 0.15260 Eigenvalues --- 0.15784 0.16251 0.16985 0.23421 0.28078 Eigenvalues --- 0.31672 0.35045 0.35444 0.36390 0.36916 Eigenvalues --- 0.37487 0.37613 0.37669 0.38053 0.38061 Eigenvalues --- 0.38337 0.39490 0.39829 0.40717 0.42779 Eigenvalues --- 0.43660 0.44807 0.45893 0.49977 0.51817 Eigenvalues --- 0.70940 0.91987 1.29173 1.32104 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D27 1 0.53110 0.52140 0.20204 0.17946 -0.16980 D63 D24 D3 D21 A24 1 -0.16014 -0.15809 0.15794 -0.15720 -0.14695 RFO step: Lambda0=5.791032154D-09 Lambda=-2.30794398D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00710954 RMS(Int)= 0.00003226 Iteration 2 RMS(Cart)= 0.00003944 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72179 0.00023 0.00000 0.00052 0.00051 2.72230 R2 2.99961 0.00004 0.00000 -0.00007 -0.00008 2.99953 R3 2.12620 0.00001 0.00000 -0.00002 -0.00002 2.12619 R4 2.11476 0.00001 0.00000 0.00006 0.00006 2.11482 R5 2.72422 0.00002 0.00000 0.00006 0.00005 2.72427 R6 2.99169 0.00011 0.00000 0.00020 0.00020 2.99189 R7 2.11658 0.00000 0.00000 -0.00022 -0.00022 2.11636 R8 2.12629 0.00000 0.00000 0.00003 0.00003 2.12632 R9 5.04677 -0.00005 0.00000 -0.00894 -0.00893 5.03784 R10 2.72401 0.00000 0.00000 0.00026 0.00026 2.72428 R11 2.72234 0.00007 0.00000 0.00002 0.00002 2.72237 R12 2.07022 0.00004 0.00000 0.00005 0.00005 2.07028 R13 5.04077 -0.00001 0.00000 0.00048 0.00048 5.04124 R14 2.07032 0.00001 0.00000 -0.00003 -0.00003 2.07030 R15 2.56876 -0.00006 0.00000 -0.00016 -0.00016 2.56861 R16 2.81957 0.00013 0.00000 0.00025 0.00025 2.81981 R17 2.05907 0.00000 0.00000 0.00003 0.00003 2.05909 R18 2.81969 0.00005 0.00000 0.00022 0.00022 2.81991 R19 2.05905 0.00001 0.00000 0.00001 0.00001 2.05907 R20 2.12630 0.00001 0.00000 0.00000 0.00000 2.12629 R21 2.11628 -0.00001 0.00000 0.00014 0.00014 2.11642 R22 2.11484 0.00001 0.00000 -0.00008 -0.00008 2.11476 R23 2.12614 0.00001 0.00000 0.00007 0.00007 2.12622 R24 2.66486 -0.00005 0.00000 -0.00002 -0.00002 2.66484 R25 2.30306 0.00002 0.00000 0.00002 0.00002 2.30308 R26 2.66478 0.00002 0.00000 0.00000 0.00000 2.66478 R27 2.30305 0.00000 0.00000 0.00004 0.00004 2.30309 A1 1.96041 -0.00007 0.00000 -0.00035 -0.00038 1.96003 A2 1.93232 0.00001 0.00000 0.00025 0.00026 1.93257 A3 1.95739 0.00002 0.00000 -0.00047 -0.00046 1.95693 A4 1.81409 0.00004 0.00000 0.00025 0.00026 1.81435 A5 1.90794 0.00002 0.00000 0.00093 0.00094 1.90888 A6 1.88501 -0.00002 0.00000 -0.00056 -0.00057 1.88445 A7 1.96190 -0.00004 0.00000 -0.00069 -0.00074 1.96116 A8 1.95311 0.00003 0.00000 0.00130 0.00131 1.95443 A9 1.93148 0.00000 0.00000 -0.00066 -0.00065 1.93083 A10 1.90916 0.00000 0.00000 -0.00065 -0.00063 1.90853 A11 1.81717 0.00004 0.00000 0.00072 0.00073 1.81790 A12 1.88484 -0.00002 0.00000 -0.00006 -0.00006 1.88477 A13 1.92438 0.00001 0.00000 -0.00153 -0.00154 1.92284 A14 1.68303 -0.00001 0.00000 0.00233 0.00233 1.68536 A15 1.07307 -0.00002 0.00000 0.00219 0.00219 1.07526 A16 2.07591 0.00004 0.00000 -0.00027 -0.00028 2.07563 A17 2.09024 0.00001 0.00000 0.00020 0.00021 2.09045 A18 2.11642 -0.00005 0.00000 0.00018 0.00018 2.11660 A19 2.07650 0.00004 0.00000 -0.00070 -0.00071 2.07579 A20 1.68978 -0.00001 0.00000 -0.00544 -0.00543 1.68434 A21 2.11596 -0.00003 0.00000 0.00052 0.00052 2.11648 A22 1.91658 0.00001 0.00000 0.00642 0.00641 1.92299 A23 2.09018 -0.00001 0.00000 0.00014 0.00015 2.09034 A24 1.07515 -0.00001 0.00000 -0.00127 -0.00126 1.07389 A25 1.82297 -0.00001 0.00000 -0.00225 -0.00226 1.82071 A26 1.61424 -0.00002 0.00000 0.00071 0.00071 1.61495 A27 1.38221 0.00001 0.00000 0.00240 0.00240 1.38461 A28 1.88208 0.00003 0.00000 0.00030 0.00030 1.88238 A29 2.25950 0.00000 0.00000 -0.00033 -0.00032 2.25917 A30 2.13794 -0.00004 0.00000 -0.00008 -0.00008 2.13786 A31 1.81900 0.00002 0.00000 0.00258 0.00258 1.82158 A32 1.61519 -0.00002 0.00000 -0.00097 -0.00097 1.61421 A33 1.38458 -0.00001 0.00000 -0.00017 -0.00017 1.38440 A34 1.88239 0.00000 0.00000 -0.00007 -0.00007 1.88231 A35 2.25986 0.00001 0.00000 -0.00020 -0.00019 2.25967 A36 2.13730 0.00000 0.00000 0.00013 0.00013 2.13743 A37 1.96095 0.00000 0.00000 0.00043 0.00039 1.96134 A38 1.81807 0.00003 0.00000 -0.00030 -0.00029 1.81777 A39 1.90779 -0.00001 0.00000 0.00085 0.00087 1.90866 A40 1.93071 -0.00002 0.00000 0.00026 0.00027 1.93098 A41 1.95484 0.00001 0.00000 -0.00071 -0.00070 1.95414 A42 1.88526 -0.00001 0.00000 -0.00052 -0.00052 1.88474 A43 1.95993 0.00001 0.00000 0.00013 0.00009 1.96002 A44 1.90909 0.00000 0.00000 -0.00049 -0.00048 1.90861 A45 1.81398 0.00001 0.00000 0.00031 0.00032 1.81430 A46 1.95683 0.00000 0.00000 0.00061 0.00062 1.95745 A47 1.93294 0.00000 0.00000 -0.00072 -0.00072 1.93223 A48 1.88443 -0.00001 0.00000 0.00014 0.00013 1.88456 A49 1.89253 -0.00007 0.00000 -0.00042 -0.00042 1.89211 A50 2.35349 0.00008 0.00000 0.00061 0.00061 2.35410 A51 2.03716 -0.00002 0.00000 -0.00018 -0.00018 2.03698 A52 1.87543 0.00006 0.00000 0.00039 0.00039 1.87581 A53 1.89232 -0.00002 0.00000 -0.00019 -0.00019 1.89212 A54 2.35364 0.00004 0.00000 0.00019 0.00019 2.35383 A55 2.03723 -0.00002 0.00000 0.00000 0.00000 2.03723 D1 0.80456 0.00002 0.00000 -0.00558 -0.00558 0.79898 D2 -1.24015 0.00000 0.00000 -0.00938 -0.00938 -1.24953 D3 -2.30150 0.00001 0.00000 -0.00435 -0.00435 -2.30585 D4 -1.21480 0.00001 0.00000 -0.00583 -0.00583 -1.22063 D5 3.02367 -0.00002 0.00000 -0.00964 -0.00963 3.01404 D6 1.96233 0.00000 0.00000 -0.00461 -0.00460 1.95772 D7 2.96160 0.00002 0.00000 -0.00497 -0.00497 2.95662 D8 0.91688 -0.00001 0.00000 -0.00877 -0.00877 0.90811 D9 -0.14446 0.00001 0.00000 -0.00374 -0.00374 -0.14821 D10 -0.01220 0.00000 0.00000 0.01409 0.01409 0.00189 D11 2.17199 0.00000 0.00000 0.01460 0.01460 2.18658 D12 -2.10227 -0.00001 0.00000 0.01470 0.01470 -2.08757 D13 2.07743 0.00001 0.00000 0.01436 0.01436 2.09179 D14 -2.02157 0.00001 0.00000 0.01487 0.01486 -2.00670 D15 -0.01264 0.00000 0.00000 0.01497 0.01497 0.00233 D16 -2.19661 0.00001 0.00000 0.01425 0.01425 -2.18236 D17 -0.01242 0.00001 0.00000 0.01476 0.01476 0.00234 D18 1.99651 0.00000 0.00000 0.01486 0.01486 2.01138 D19 -0.79059 -0.00002 0.00000 -0.01084 -0.01083 -0.80142 D20 1.13106 0.00000 0.00000 -0.01361 -0.01361 1.11745 D21 2.31601 -0.00001 0.00000 -0.01204 -0.01204 2.30397 D22 -2.94711 -0.00002 0.00000 -0.01045 -0.01044 -2.95755 D23 -1.02546 0.00000 0.00000 -0.01322 -0.01322 -1.03868 D24 0.15949 -0.00001 0.00000 -0.01165 -0.01165 0.14784 D25 1.23300 0.00000 0.00000 -0.01080 -0.01080 1.22220 D26 -3.12854 0.00001 0.00000 -0.01357 -0.01357 3.14107 D27 -1.94359 0.00001 0.00000 -0.01200 -0.01200 -1.95560 D28 -0.01500 0.00000 0.00000 0.01673 0.01673 0.00173 D29 2.07543 0.00000 0.00000 0.01708 0.01708 2.09250 D30 -2.19638 0.00000 0.00000 0.01671 0.01671 -2.17967 D31 2.16584 0.00001 0.00000 0.01744 0.01743 2.18327 D32 -2.02692 0.00001 0.00000 0.01779 0.01778 -2.00914 D33 -0.01554 0.00001 0.00000 0.01742 0.01742 0.00188 D34 -2.10631 0.00000 0.00000 0.01745 0.01745 -2.08886 D35 -0.01587 0.00000 0.00000 0.01780 0.01780 0.00192 D36 1.99550 0.00000 0.00000 0.01743 0.01743 2.01294 D37 1.03139 0.00001 0.00000 0.00086 0.00085 1.03223 D38 -0.87342 0.00001 0.00000 0.00086 0.00085 -0.87257 D39 -3.01263 0.00001 0.00000 0.00052 0.00052 -3.01211 D40 -1.13462 -0.00004 0.00000 0.00054 0.00054 -1.13408 D41 -3.03942 -0.00003 0.00000 0.00054 0.00054 -3.03888 D42 1.10455 -0.00003 0.00000 0.00020 0.00021 1.10476 D43 3.01550 0.00001 0.00000 0.00212 0.00211 3.01761 D44 1.11069 0.00002 0.00000 0.00212 0.00212 1.11281 D45 -1.02851 0.00001 0.00000 0.00178 0.00178 -1.02674 D46 -1.11001 0.00001 0.00000 -0.01039 -0.01039 -1.12041 D47 -3.13364 -0.00002 0.00000 -0.01044 -0.01044 3.13911 D48 1.04529 0.00000 0.00000 -0.00948 -0.00949 1.03580 D49 0.80825 0.00003 0.00000 -0.00866 -0.00866 0.79958 D50 -1.21538 0.00000 0.00000 -0.00871 -0.00871 -1.22409 D51 2.96355 0.00002 0.00000 -0.00775 -0.00776 2.95579 D52 -2.29621 0.00002 0.00000 -0.01226 -0.01226 -2.30847 D53 1.96335 -0.00001 0.00000 -0.01231 -0.01231 1.95104 D54 -0.14091 0.00002 0.00000 -0.01135 -0.01136 -0.15226 D55 1.25615 0.00000 0.00000 -0.00817 -0.00818 1.24797 D56 -0.90161 0.00000 0.00000 -0.00808 -0.00808 -0.90969 D57 -3.00770 0.00002 0.00000 -0.00817 -0.00818 -3.01588 D58 -0.79321 -0.00002 0.00000 -0.00778 -0.00778 -0.80099 D59 -2.95096 -0.00002 0.00000 -0.00769 -0.00769 -2.95865 D60 1.22613 -0.00001 0.00000 -0.00778 -0.00778 1.21835 D61 2.31067 -0.00001 0.00000 -0.00413 -0.00413 2.30655 D62 0.15292 -0.00001 0.00000 -0.00404 -0.00403 0.14888 D63 -1.95318 0.00000 0.00000 -0.00412 -0.00413 -1.95730 D64 1.13094 0.00003 0.00000 0.00189 0.00188 1.13282 D65 3.03569 0.00005 0.00000 0.00210 0.00209 3.03778 D66 -1.10728 0.00002 0.00000 0.00171 0.00170 -1.10558 D67 -1.03621 -0.00002 0.00000 0.00300 0.00301 -1.03320 D68 0.86855 0.00001 0.00000 0.00321 0.00322 0.87177 D69 3.00876 -0.00002 0.00000 0.00282 0.00283 3.01159 D70 -3.02395 0.00001 0.00000 0.00580 0.00581 -3.01815 D71 -1.11920 0.00003 0.00000 0.00601 0.00602 -1.11318 D72 1.02101 0.00000 0.00000 0.00562 0.00563 1.02664 D73 0.00070 0.00000 0.00000 0.00001 0.00001 0.00071 D74 1.70158 -0.00001 0.00000 -0.00015 -0.00015 1.70144 D75 -1.53140 -0.00001 0.00000 -0.00182 -0.00182 -1.53322 D76 -1.70048 0.00001 0.00000 -0.00005 -0.00005 -1.70052 D77 0.00041 0.00000 0.00000 -0.00021 -0.00020 0.00020 D78 3.05061 0.00000 0.00000 -0.00188 -0.00188 3.04873 D79 1.53284 0.00001 0.00000 0.00125 0.00125 1.53409 D80 -3.04947 0.00000 0.00000 0.00110 0.00109 -3.04837 D81 0.00074 0.00000 0.00000 -0.00058 -0.00058 0.00016 D82 -1.85593 0.00000 0.00000 0.00217 0.00217 -1.85375 D83 1.28317 0.00001 0.00000 0.00241 0.00241 1.28558 D84 -0.00515 -0.00001 0.00000 0.00007 0.00007 -0.00508 D85 3.13395 0.00000 0.00000 0.00031 0.00030 3.13425 D86 3.05251 -0.00001 0.00000 -0.00114 -0.00114 3.05137 D87 -0.09158 0.00000 0.00000 -0.00090 -0.00090 -0.09249 D88 1.85141 0.00002 0.00000 0.00267 0.00266 1.85407 D89 -1.28766 0.00000 0.00000 0.00199 0.00199 -1.28567 D90 0.00446 0.00001 0.00000 0.00028 0.00028 0.00474 D91 -3.13461 -0.00002 0.00000 -0.00040 -0.00040 -3.13501 D92 -3.05356 0.00000 0.00000 0.00183 0.00183 -3.05173 D93 0.09056 -0.00002 0.00000 0.00115 0.00115 0.09171 D94 0.00785 0.00001 0.00000 0.00011 0.00011 0.00796 D95 -3.13176 0.00000 0.00000 -0.00008 -0.00008 -3.13184 D96 -0.00761 -0.00001 0.00000 -0.00023 -0.00023 -0.00784 D97 3.13199 0.00001 0.00000 0.00030 0.00030 3.13229 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.038712 0.001800 NO RMS Displacement 0.007109 0.001200 NO Predicted change in Energy=-1.160329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386393 -0.529678 2.397402 2 6 0 2.966958 -0.950614 0.020685 3 6 0 2.464994 1.394081 0.777758 4 6 0 2.141805 -1.238324 1.167253 5 6 0 -0.331445 -0.318541 0.775188 6 6 0 -0.166496 1.016282 0.578739 7 6 0 3.156705 0.604180 -0.210105 8 6 0 2.579232 1.028852 2.166616 9 6 0 -0.432106 -0.969018 -0.563973 10 8 0 -0.327378 0.030248 -1.553460 11 6 0 -0.156424 1.264223 -0.892717 12 8 0 -0.036730 2.251320 -1.597452 13 8 0 -0.575164 -2.114389 -0.955107 14 1 0 3.358330 -0.857833 2.859537 15 1 0 1.573485 -0.695929 3.148373 16 1 0 2.563795 -1.418003 -0.913793 17 1 0 4.012623 -1.335081 0.178324 18 1 0 1.840295 2.236382 0.460747 19 1 0 1.323307 -1.961376 1.080658 20 1 0 -0.466362 -0.869869 1.705306 21 1 0 -0.133200 1.824853 1.308366 22 1 0 4.268528 0.759788 -0.134746 23 1 0 2.840663 0.866097 -1.252139 24 1 0 1.858097 1.591311 2.811559 25 1 0 3.618059 1.233010 2.547551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482544 0.000000 3 C 2.516003 2.514502 0.000000 4 C 1.440580 1.441622 2.680619 0.000000 5 C 3.172192 3.442130 3.279200 2.667711 0.000000 6 C 3.494963 3.741475 2.665910 3.279916 1.359247 7 C 2.945862 1.583241 1.441624 2.514351 3.740242 8 C 1.587282 2.945104 1.440614 2.515981 3.496224 9 C 4.111775 3.449029 3.972111 3.113628 1.492182 10 O 4.825700 3.780565 3.884837 3.886955 2.354628 11 C 4.528673 3.936410 3.111138 3.973421 2.306010 12 O 5.437309 4.678984 3.554589 4.956533 3.510051 13 O 4.745676 3.853981 4.955274 3.557221 2.505672 14 H 1.125129 2.867204 3.194209 2.118616 4.271977 15 H 1.119115 3.433520 3.283710 2.131201 3.066461 16 H 3.432871 1.119929 3.283127 2.130988 3.527590 17 H 2.866636 1.125202 3.194182 2.118326 4.501170 18 H 3.420518 3.408807 1.095544 3.558601 3.367931 19 H 2.216692 2.201538 3.557286 1.095555 2.351685 20 H 2.955154 3.825200 3.818201 2.688456 1.089626 21 H 3.616374 4.355723 2.686582 3.818195 2.217593 22 H 3.408361 2.154929 2.118425 3.195404 4.811499 23 H 3.933662 2.221817 2.130816 3.281836 3.946605 24 H 2.224684 3.934455 2.131566 3.284977 3.548019 25 H 2.155601 3.402528 2.118412 3.192498 4.598604 6 7 8 9 10 6 C 0.000000 7 C 3.440314 0.000000 8 C 3.171834 2.482463 0.000000 9 C 2.306026 3.934429 4.529432 0.000000 10 O 2.354660 3.777940 4.825408 1.410172 0.000000 11 C 1.492233 3.446511 4.110807 2.274080 1.410142 12 O 2.505586 3.851730 4.744037 3.405140 2.240440 13 O 3.510099 4.676803 5.438321 1.218739 2.240288 14 H 4.597689 3.406000 2.155624 5.108834 5.817875 15 H 3.544322 3.933986 2.224915 4.228295 5.123265 16 H 3.950682 2.221698 3.933987 3.049489 3.296284 17 H 4.811889 2.155042 3.405304 4.521130 4.868141 18 H 2.351547 2.201605 2.216787 4.060597 3.690916 19 H 3.367177 3.407270 3.420251 2.602125 3.691870 20 H 2.217350 4.355253 3.618507 2.271702 3.383650 21 H 1.089611 3.823516 2.954234 3.376495 3.383543 22 H 4.499365 1.125186 2.867469 5.026824 4.864908 23 H 3.523872 1.119963 3.432597 3.814739 3.290276 24 H 3.068407 3.433841 1.119084 4.816070 5.125097 25 H 4.271539 2.865823 1.125146 5.561865 5.816476 11 12 13 14 15 11 C 0.000000 12 O 1.218744 0.000000 13 O 3.405034 4.445439 0.000000 14 H 5.562016 6.407652 5.621638 0.000000 15 H 4.813023 5.813942 4.844302 1.815299 0.000000 16 H 3.820258 4.549072 3.215545 3.896549 4.243029 17 H 5.028365 5.693233 4.789548 2.800852 3.896037 18 H 2.600739 2.785610 5.173808 4.199142 3.986599 19 H 4.060578 5.173855 2.787821 2.919509 2.437086 20 H 3.376409 4.564495 2.939127 3.995079 2.504730 21 H 2.271478 2.938530 4.564677 4.668374 3.557069 22 H 4.517651 4.785334 5.691682 3.522909 4.490127 23 H 3.044703 3.212083 4.543061 4.488407 4.838406 24 H 4.229296 4.844105 5.817280 2.872509 2.329360 25 H 5.107165 5.619206 6.407559 2.129887 2.874383 16 17 18 19 20 16 H 0.000000 17 H 1.816231 0.000000 18 H 3.970812 4.189764 0.000000 19 H 2.410788 2.904974 4.274662 0.000000 20 H 4.042522 4.754934 4.064282 2.187347 0.000000 21 H 4.767378 5.333857 2.186892 4.063101 2.744100 22 H 2.873292 2.133536 2.903663 4.190020 5.334862 23 H 2.325564 2.874873 2.410892 3.967230 4.764082 24 H 4.840685 4.487726 2.437776 3.987932 3.561504 25 H 4.485559 3.516249 2.919238 4.197828 4.670543 21 22 23 24 25 21 H 0.000000 22 H 4.753119 0.000000 23 H 4.039711 1.816224 0.000000 24 H 2.505872 3.896449 4.243232 0.000000 25 H 3.994721 2.800314 3.895717 1.815364 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369628 -0.792817 0.812258 2 6 0 1.358804 -0.792339 -1.455176 3 6 0 1.418840 1.340129 -0.124126 4 6 0 1.420894 -1.340488 -0.123279 5 6 0 -0.770611 -0.679715 1.246890 6 6 0 -0.770161 0.679533 1.246626 7 6 0 1.356236 0.790899 -1.455557 8 6 0 2.369472 0.794465 0.810709 9 6 0 -1.673969 -1.137087 0.150824 10 8 0 -2.209246 -0.000006 -0.488794 11 6 0 -1.673488 1.136992 0.150502 12 8 0 -2.020870 2.222763 -0.280505 13 8 0 -2.021615 -2.222677 -0.280411 14 1 0 3.421129 -1.064324 0.518069 15 1 0 2.196041 -1.163007 1.854008 16 1 0 0.466863 -1.165012 -2.020683 17 1 0 2.280302 -1.066204 -2.039914 18 1 0 0.726996 2.137588 0.168496 19 1 0 0.728264 -2.137073 0.169902 20 1 0 -0.298358 -1.371958 1.943354 21 1 0 -0.297539 1.372142 1.942451 22 1 0 2.275732 1.067326 -2.042208 23 1 0 0.462044 1.160546 -2.019560 24 1 0 2.198238 1.166351 1.852212 25 1 0 3.420257 1.065559 0.513534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501341 0.7175473 0.5891234 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.1080005752 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000737 0.000240 0.000559 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699419264691E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 -0.000019165 -0.000030013 0.000123396 2 6 -0.000022046 -0.000048761 0.000023905 3 6 0.000042385 -0.000038650 -0.000081178 4 6 -0.000004531 0.000068850 -0.000200053 5 6 -0.000004566 -0.000115830 0.000041848 6 6 0.000038093 0.000125662 -0.000063794 7 6 -0.000058672 0.000031678 -0.000034328 8 6 0.000001268 0.000028092 0.000074761 9 6 0.000032888 0.000021363 0.000018004 10 8 -0.000003739 0.000022899 -0.000034592 11 6 0.000000227 -0.000018590 0.000032270 12 8 -0.000000428 -0.000048119 0.000007378 13 8 -0.000005896 0.000030439 0.000023681 14 1 0.000001321 0.000006534 0.000009746 15 1 0.000000578 0.000021562 0.000013596 16 1 -0.000007689 0.000010017 0.000007348 17 1 -0.000008250 -0.000007384 -0.000002155 18 1 -0.000005435 -0.000000999 0.000012665 19 1 0.000012300 -0.000021047 0.000023923 20 1 0.000019609 -0.000042957 -0.000027238 21 1 0.000006314 0.000005490 0.000004773 22 1 -0.000000210 0.000005500 0.000002130 23 1 -0.000000918 -0.000006028 0.000009507 24 1 -0.000011637 0.000003812 -0.000007684 25 1 -0.000001801 -0.000003518 0.000022091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200053 RMS 0.000042957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130148 RMS 0.000019831 Search for a saddle point. Step number 77 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 42 43 44 45 46 51 52 53 54 57 65 66 68 69 70 72 73 74 75 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 --- -0.01334 0.00013 0.00169 0.00248 0.00476 Eigenvalues --- 0.00752 0.00882 0.01223 0.01299 0.01580 Eigenvalues --- 0.01781 0.02307 0.02488 0.02682 0.03317 Eigenvalues --- 0.03401 0.03681 0.03726 0.03977 0.04059 Eigenvalues --- 0.04091 0.04203 0.04330 0.04395 0.04982 Eigenvalues --- 0.05327 0.05432 0.05627 0.06505 0.06779 Eigenvalues --- 0.06857 0.07289 0.07664 0.08454 0.09231 Eigenvalues --- 0.09362 0.11196 0.11669 0.13244 0.15260 Eigenvalues --- 0.15700 0.16229 0.16889 0.23452 0.28099 Eigenvalues --- 0.31686 0.35064 0.35442 0.36389 0.36927 Eigenvalues --- 0.37489 0.37604 0.37671 0.38053 0.38062 Eigenvalues --- 0.38337 0.39490 0.39829 0.40716 0.42781 Eigenvalues --- 0.43669 0.44822 0.45893 0.49971 0.51861 Eigenvalues --- 0.70950 0.91898 1.29174 1.32107 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D27 1 0.53402 0.51049 0.20912 0.18447 -0.16427 D63 D3 D24 D21 A24 1 -0.16399 0.16220 -0.15420 -0.15112 -0.14643 RFO step: Lambda0=2.866542821D-07 Lambda=-5.99646793D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092114 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72230 0.00013 0.00000 0.00024 0.00024 2.72255 R2 2.99953 0.00003 0.00000 0.00018 0.00018 2.99971 R3 2.12619 0.00000 0.00000 -0.00002 -0.00002 2.12616 R4 2.11482 0.00001 0.00000 -0.00002 -0.00002 2.11480 R5 2.72427 -0.00005 0.00000 -0.00024 -0.00024 2.72403 R6 2.99189 0.00001 0.00000 0.00036 0.00036 2.99225 R7 2.11636 -0.00001 0.00000 -0.00001 -0.00001 2.11635 R8 2.12632 -0.00001 0.00000 -0.00003 -0.00003 2.12630 R9 5.03784 -0.00004 0.00000 0.00496 0.00496 5.04280 R10 2.72428 -0.00002 0.00000 -0.00030 -0.00030 2.72398 R11 2.72237 0.00009 0.00000 0.00012 0.00012 2.72248 R12 2.07028 0.00000 0.00000 0.00005 0.00005 2.07033 R13 5.04124 -0.00006 0.00000 0.00090 0.00090 5.04215 R14 2.07030 0.00000 0.00000 0.00002 0.00002 2.07032 R15 2.56861 0.00008 0.00000 0.00004 0.00004 2.56865 R16 2.81981 -0.00004 0.00000 0.00000 0.00000 2.81981 R17 2.05909 0.00000 0.00000 -0.00002 -0.00002 2.05907 R18 2.81991 -0.00003 0.00000 -0.00008 -0.00008 2.81983 R19 2.05907 0.00001 0.00000 0.00001 0.00001 2.05907 R20 2.12629 0.00000 0.00000 -0.00002 -0.00002 2.12627 R21 2.11642 -0.00001 0.00000 -0.00005 -0.00005 2.11637 R22 2.11476 0.00000 0.00000 0.00003 0.00003 2.11480 R23 2.12622 0.00001 0.00000 -0.00006 -0.00006 2.12616 R24 2.66484 0.00000 0.00000 -0.00002 -0.00002 2.66482 R25 2.30308 -0.00004 0.00000 -0.00003 -0.00003 2.30305 R26 2.66478 -0.00002 0.00000 -0.00003 -0.00003 2.66475 R27 2.30309 -0.00004 0.00000 -0.00004 -0.00004 2.30305 A1 1.96003 -0.00003 0.00000 -0.00004 -0.00004 1.95998 A2 1.93257 0.00002 0.00000 0.00008 0.00008 1.93266 A3 1.95693 0.00002 0.00000 0.00024 0.00024 1.95717 A4 1.81435 -0.00001 0.00000 -0.00007 -0.00007 1.81427 A5 1.90888 0.00001 0.00000 -0.00030 -0.00030 1.90859 A6 1.88445 -0.00001 0.00000 0.00007 0.00007 1.88451 A7 1.96116 0.00000 0.00000 0.00008 0.00008 1.96123 A8 1.95443 -0.00001 0.00000 -0.00005 -0.00005 1.95438 A9 1.93083 0.00000 0.00000 0.00019 0.00019 1.93102 A10 1.90853 0.00000 0.00000 -0.00004 -0.00004 1.90849 A11 1.81790 0.00000 0.00000 -0.00025 -0.00025 1.81765 A12 1.88477 0.00000 0.00000 0.00006 0.00006 1.88483 A13 1.92284 -0.00001 0.00000 -0.00055 -0.00055 1.92229 A14 1.68536 -0.00001 0.00000 -0.00017 -0.00017 1.68520 A15 1.07526 0.00000 0.00000 -0.00176 -0.00177 1.07350 A16 2.07563 0.00003 0.00000 0.00056 0.00056 2.07619 A17 2.09045 -0.00001 0.00000 -0.00013 -0.00013 2.09032 A18 2.11660 -0.00002 0.00000 -0.00051 -0.00051 2.11609 A19 2.07579 0.00003 0.00000 0.00037 0.00037 2.07616 A20 1.68434 -0.00001 0.00000 0.00041 0.00041 1.68476 A21 2.11648 -0.00002 0.00000 -0.00036 -0.00036 2.11612 A22 1.92299 0.00000 0.00000 -0.00025 -0.00025 1.92274 A23 2.09034 -0.00001 0.00000 0.00001 0.00001 2.09034 A24 1.07389 0.00000 0.00000 0.00003 0.00003 1.07392 A25 1.82071 0.00000 0.00000 0.00036 0.00036 1.82107 A26 1.61495 0.00000 0.00000 -0.00039 -0.00039 1.61456 A27 1.38461 -0.00001 0.00000 -0.00084 -0.00084 1.38377 A28 1.88238 -0.00002 0.00000 -0.00007 -0.00007 1.88231 A29 2.25917 0.00003 0.00000 0.00060 0.00060 2.25977 A30 2.13786 -0.00001 0.00000 -0.00044 -0.00044 2.13741 A31 1.82158 -0.00001 0.00000 -0.00068 -0.00068 1.82090 A32 1.61421 0.00001 0.00000 0.00044 0.00044 1.61465 A33 1.38440 0.00000 0.00000 -0.00054 -0.00054 1.38386 A34 1.88231 -0.00002 0.00000 -0.00001 -0.00001 1.88230 A35 2.25967 0.00001 0.00000 0.00000 0.00000 2.25967 A36 2.13743 0.00001 0.00000 0.00009 0.00009 2.13752 A37 1.96134 0.00000 0.00000 -0.00017 -0.00017 1.96117 A38 1.81777 0.00000 0.00000 -0.00007 -0.00007 1.81770 A39 1.90866 0.00000 0.00000 -0.00015 -0.00015 1.90851 A40 1.93098 -0.00001 0.00000 0.00010 0.00010 1.93108 A41 1.95414 0.00000 0.00000 0.00017 0.00017 1.95432 A42 1.88474 0.00000 0.00000 0.00010 0.00010 1.88484 A43 1.96002 -0.00001 0.00000 -0.00012 -0.00012 1.95990 A44 1.90861 0.00002 0.00000 -0.00005 -0.00005 1.90856 A45 1.81430 -0.00001 0.00000 0.00000 0.00000 1.81430 A46 1.95745 -0.00001 0.00000 -0.00026 -0.00026 1.95719 A47 1.93223 0.00002 0.00000 0.00048 0.00048 1.93271 A48 1.88456 0.00000 0.00000 -0.00004 -0.00004 1.88453 A49 1.89211 0.00003 0.00000 0.00010 0.00010 1.89221 A50 2.35410 -0.00003 0.00000 -0.00013 -0.00013 2.35396 A51 2.03698 0.00000 0.00000 0.00004 0.00004 2.03702 A52 1.87581 -0.00002 0.00000 -0.00011 -0.00011 1.87570 A53 1.89212 0.00003 0.00000 0.00010 0.00010 1.89222 A54 2.35383 0.00001 0.00000 0.00011 0.00011 2.35394 A55 2.03723 -0.00004 0.00000 -0.00021 -0.00021 2.03703 D1 0.79898 -0.00001 0.00000 0.00012 0.00012 0.79910 D2 -1.24953 -0.00002 0.00000 -0.00001 -0.00001 -1.24954 D3 -2.30585 -0.00002 0.00000 -0.00039 -0.00039 -2.30624 D4 -1.22063 0.00000 0.00000 0.00018 0.00018 -1.22045 D5 3.01404 0.00000 0.00000 0.00005 0.00005 3.01409 D6 1.95772 0.00000 0.00000 -0.00033 -0.00033 1.95740 D7 2.95662 -0.00001 0.00000 -0.00012 -0.00012 2.95650 D8 0.90811 -0.00002 0.00000 -0.00026 -0.00026 0.90786 D9 -0.14821 -0.00002 0.00000 -0.00063 -0.00063 -0.14884 D10 0.00189 0.00000 0.00000 -0.00103 -0.00103 0.00086 D11 2.18658 0.00000 0.00000 -0.00148 -0.00148 2.18510 D12 -2.08757 0.00000 0.00000 -0.00154 -0.00154 -2.08911 D13 2.09179 0.00000 0.00000 -0.00099 -0.00099 2.09079 D14 -2.00670 0.00000 0.00000 -0.00145 -0.00145 -2.00815 D15 0.00233 0.00000 0.00000 -0.00151 -0.00151 0.00082 D16 -2.18236 -0.00001 0.00000 -0.00108 -0.00108 -2.18344 D17 0.00234 -0.00001 0.00000 -0.00154 -0.00154 0.00081 D18 2.01138 -0.00001 0.00000 -0.00160 -0.00160 2.00978 D19 -0.80142 0.00000 0.00000 0.00094 0.00094 -0.80048 D20 1.11745 0.00001 0.00000 0.00151 0.00151 1.11896 D21 2.30397 0.00000 0.00000 0.00143 0.00144 2.30540 D22 -2.95755 0.00000 0.00000 0.00097 0.00097 -2.95658 D23 -1.03868 0.00001 0.00000 0.00155 0.00155 -1.03713 D24 0.14784 0.00001 0.00000 0.00147 0.00147 0.14931 D25 1.22220 0.00000 0.00000 0.00080 0.00080 1.22299 D26 3.14107 0.00001 0.00000 0.00137 0.00137 -3.14074 D27 -1.95560 0.00001 0.00000 0.00129 0.00129 -1.95430 D28 0.00173 0.00001 0.00000 -0.00100 -0.00100 0.00072 D29 2.09250 0.00000 0.00000 -0.00102 -0.00102 2.09149 D30 -2.17967 0.00000 0.00000 -0.00100 -0.00100 -2.18067 D31 2.18327 0.00000 0.00000 -0.00104 -0.00104 2.18222 D32 -2.00914 0.00000 0.00000 -0.00106 -0.00106 -2.01019 D33 0.00188 0.00000 0.00000 -0.00104 -0.00104 0.00084 D34 -2.08886 0.00001 0.00000 -0.00112 -0.00112 -2.08997 D35 0.00192 0.00000 0.00000 -0.00113 -0.00113 0.00079 D36 2.01294 0.00000 0.00000 -0.00111 -0.00111 2.01182 D37 1.03223 0.00000 0.00000 0.00104 0.00104 1.03327 D38 -0.87257 0.00002 0.00000 0.00102 0.00102 -0.87155 D39 -3.01211 0.00001 0.00000 0.00097 0.00097 -3.01114 D40 -1.13408 -0.00002 0.00000 0.00070 0.00070 -1.13338 D41 -3.03888 0.00000 0.00000 0.00068 0.00068 -3.03820 D42 1.10476 -0.00001 0.00000 0.00064 0.00064 1.10540 D43 3.01761 0.00000 0.00000 0.00084 0.00084 3.01845 D44 1.11281 0.00002 0.00000 0.00082 0.00082 1.11363 D45 -1.02674 0.00000 0.00000 0.00077 0.00077 -1.02596 D46 -1.12041 -0.00001 0.00000 0.00055 0.00055 -1.11986 D47 3.13911 -0.00001 0.00000 0.00068 0.00068 3.13979 D48 1.03580 -0.00001 0.00000 0.00036 0.00036 1.03617 D49 0.79958 -0.00001 0.00000 0.00027 0.00027 0.79985 D50 -1.22409 -0.00001 0.00000 0.00040 0.00040 -1.22369 D51 2.95579 -0.00001 0.00000 0.00008 0.00008 2.95587 D52 -2.30847 0.00000 0.00000 0.00288 0.00288 -2.30559 D53 1.95104 0.00000 0.00000 0.00301 0.00301 1.95405 D54 -0.15226 0.00001 0.00000 0.00269 0.00269 -0.14957 D55 1.24797 0.00001 0.00000 0.00027 0.00027 1.24824 D56 -0.90969 0.00000 0.00000 0.00062 0.00062 -0.90907 D57 -3.01588 0.00000 0.00000 0.00051 0.00051 -3.01537 D58 -0.80099 0.00002 0.00000 0.00082 0.00082 -0.80017 D59 -2.95865 0.00001 0.00000 0.00117 0.00117 -2.95748 D60 1.21835 0.00001 0.00000 0.00105 0.00105 1.21940 D61 2.30655 0.00001 0.00000 -0.00182 -0.00182 2.30472 D62 0.14888 0.00000 0.00000 -0.00148 -0.00148 0.14741 D63 -1.95730 0.00000 0.00000 -0.00159 -0.00159 -1.95889 D64 1.13282 0.00003 0.00000 0.00087 0.00087 1.13368 D65 3.03778 0.00001 0.00000 0.00073 0.00073 3.03851 D66 -1.10558 0.00000 0.00000 0.00041 0.00041 -1.10517 D67 -1.03320 0.00000 0.00000 0.00033 0.00033 -1.03287 D68 0.87177 -0.00002 0.00000 0.00019 0.00019 0.87196 D69 3.01159 -0.00003 0.00000 -0.00013 -0.00013 3.01147 D70 -3.01815 0.00001 0.00000 0.00021 0.00021 -3.01794 D71 -1.11318 -0.00001 0.00000 0.00007 0.00007 -1.11311 D72 1.02664 -0.00002 0.00000 -0.00025 -0.00025 1.02639 D73 0.00071 -0.00001 0.00000 -0.00081 -0.00081 -0.00010 D74 1.70144 0.00000 0.00000 -0.00058 -0.00058 1.70086 D75 -1.53322 0.00000 0.00000 0.00046 0.00046 -1.53276 D76 -1.70052 0.00000 0.00000 -0.00049 -0.00049 -1.70101 D77 0.00020 0.00000 0.00000 -0.00026 -0.00026 -0.00006 D78 3.04873 0.00001 0.00000 0.00078 0.00078 3.04951 D79 1.53409 -0.00001 0.00000 -0.00149 -0.00149 1.53260 D80 -3.04837 -0.00001 0.00000 -0.00126 -0.00126 -3.04963 D81 0.00016 0.00000 0.00000 -0.00022 -0.00022 -0.00006 D82 -1.85375 0.00000 0.00000 0.00009 0.00009 -1.85366 D83 1.28558 0.00001 0.00000 0.00049 0.00049 1.28606 D84 -0.00508 0.00000 0.00000 0.00032 0.00032 -0.00476 D85 3.13425 0.00000 0.00000 0.00072 0.00072 3.13497 D86 3.05137 0.00001 0.00000 0.00130 0.00130 3.05267 D87 -0.09249 0.00001 0.00000 0.00170 0.00170 -0.09079 D88 1.85407 -0.00001 0.00000 -0.00046 -0.00046 1.85361 D89 -1.28567 0.00000 0.00000 -0.00019 -0.00019 -1.28586 D90 0.00474 0.00000 0.00000 0.00011 0.00011 0.00485 D91 -3.13501 0.00001 0.00000 0.00038 0.00038 -3.13462 D92 -3.05173 0.00000 0.00000 -0.00083 -0.00083 -3.05256 D93 0.09171 0.00000 0.00000 -0.00056 -0.00056 0.09115 D94 0.00796 0.00001 0.00000 -0.00025 -0.00025 0.00771 D95 -3.13184 0.00000 0.00000 -0.00056 -0.00056 -3.13240 D96 -0.00784 -0.00001 0.00000 0.00010 0.00010 -0.00774 D97 3.13229 -0.00001 0.00000 -0.00012 -0.00012 3.13217 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003830 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-1.565114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386891 -0.529848 2.397526 2 6 0 2.966417 -0.950251 0.020175 3 6 0 2.466481 1.394378 0.778430 4 6 0 2.141834 -1.237942 1.167000 5 6 0 -0.331977 -0.318185 0.775157 6 6 0 -0.167565 1.016618 0.577971 7 6 0 3.157729 0.604681 -0.209691 8 6 0 2.579809 1.028862 2.167352 9 6 0 -0.432414 -0.969337 -0.563690 10 8 0 -0.327695 0.029346 -1.553752 11 6 0 -0.157286 1.263688 -0.893587 12 8 0 -0.037557 2.250287 -1.598979 13 8 0 -0.575645 -2.114913 -0.954106 14 1 0 3.358946 -0.858210 2.859236 15 1 0 1.574207 -0.696028 3.148741 16 1 0 2.562049 -1.416494 -0.914351 17 1 0 4.011867 -1.335728 0.176656 18 1 0 1.840443 2.235759 0.461524 19 1 0 1.323355 -1.961079 1.080793 20 1 0 -0.465840 -0.869702 1.705300 21 1 0 -0.133919 1.825534 1.307205 22 1 0 4.269676 0.759113 -0.133898 23 1 0 2.842200 0.867339 -1.251665 24 1 0 1.857838 1.591026 2.811648 25 1 0 3.618119 1.233056 2.549577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482818 0.000000 3 C 2.516039 2.514393 0.000000 4 C 1.440709 1.441496 2.680576 0.000000 5 C 3.173188 3.442224 3.280891 2.668190 0.000000 6 C 3.496796 3.741865 2.668536 3.280750 1.359269 7 C 2.946002 1.583431 1.441467 2.514474 3.741611 8 C 1.587380 2.945628 1.440677 2.516133 3.497319 9 C 4.112229 3.448668 3.973919 3.113550 1.492179 10 O 4.826414 3.779951 3.887134 3.886784 2.354700 11 C 4.530015 3.936243 3.113981 3.973679 2.305980 12 O 5.438671 4.678564 3.557367 4.956624 3.510021 13 O 4.745786 3.853811 4.956948 3.557086 2.505585 14 H 1.125117 2.867546 3.193806 2.118778 4.272929 15 H 1.119105 3.433774 3.283949 2.131471 3.067606 16 H 3.432980 1.119926 3.282628 2.130841 3.526487 17 H 2.867447 1.125187 3.194344 2.118341 4.501398 18 H 3.419838 3.407825 1.095571 3.557405 3.367551 19 H 2.216600 2.201439 3.557703 1.095567 2.352156 20 H 2.955123 3.824463 3.818855 2.687998 1.089613 21 H 3.618163 4.355859 2.688416 3.818847 2.217618 22 H 3.407992 2.155029 2.118352 3.195039 4.812708 23 H 3.933959 2.221856 2.130780 3.282173 3.948274 24 H 2.224748 3.934382 2.131453 3.284597 3.547911 25 H 2.155661 3.404325 2.118786 3.193238 4.599802 6 7 8 9 10 6 C 0.000000 7 C 3.442046 0.000000 8 C 3.174012 2.482792 0.000000 9 C 2.305982 3.935985 4.530439 0.000000 10 O 2.354695 3.779642 4.826928 1.410162 0.000000 11 C 1.492191 3.448381 4.112929 2.273968 1.410126 12 O 2.505583 3.853309 4.746339 3.404954 2.240268 13 O 3.510025 4.678507 5.439091 1.218722 2.240290 14 H 4.599503 3.405708 2.155642 5.109127 5.818379 15 H 3.546235 3.934266 2.224770 4.228873 5.124143 16 H 3.949412 2.221831 3.934079 3.047905 3.293920 17 H 4.812717 2.154995 3.406604 4.520397 4.867190 18 H 2.352012 2.201406 2.216555 4.060737 3.691939 19 H 3.367841 3.407844 3.420385 2.602038 3.691692 20 H 2.217666 4.355600 3.618566 2.271422 3.383606 21 H 1.089614 3.824448 2.956157 3.376485 3.383624 22 H 4.501353 1.125175 2.867781 5.028112 4.866659 23 H 3.525413 1.119937 3.432873 3.817039 3.292677 24 H 3.069449 3.433815 1.119102 4.815976 5.125634 25 H 4.273814 2.867119 1.125113 5.563254 5.818564 11 12 13 14 15 11 C 0.000000 12 O 1.218724 0.000000 13 O 3.404942 4.445263 0.000000 14 H 5.563274 6.408951 5.621555 0.000000 15 H 4.814455 5.815445 4.844425 1.815326 0.000000 16 H 3.818192 4.546642 3.214731 3.897010 4.243068 17 H 5.028342 5.692997 4.788634 2.801886 3.896755 18 H 2.602339 2.787968 5.173957 4.198514 3.985900 19 H 4.060738 5.173863 2.787594 2.919385 2.437148 20 H 3.376503 4.564648 2.938545 3.995083 2.505090 21 H 2.271498 2.938640 4.564621 4.670266 3.559104 22 H 4.519925 4.787726 5.692969 3.521933 4.489845 23 H 3.046675 3.213436 4.545770 4.488212 4.838956 24 H 4.230443 4.845697 5.816935 2.873037 2.329097 25 H 5.109795 5.622210 6.408772 2.129895 2.873663 16 17 18 19 20 16 H 0.000000 17 H 1.816258 0.000000 18 H 3.968968 4.189482 0.000000 19 H 2.410713 2.904587 4.273678 0.000000 20 H 4.040998 4.754345 4.063227 2.186854 0.000000 21 H 4.765952 5.334723 2.186679 4.063662 2.744622 22 H 2.873737 2.133370 2.904511 4.189955 5.334867 23 H 2.325545 2.874322 2.410624 3.968274 4.764880 24 H 4.839852 4.488755 2.437021 3.987353 3.560712 25 H 4.487115 3.519154 2.919849 4.198306 4.670452 21 22 23 24 25 21 H 0.000000 22 H 4.754543 0.000000 23 H 4.040202 1.816261 0.000000 24 H 2.507078 3.896830 4.243019 0.000000 25 H 3.996538 2.801819 3.896825 1.815328 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369950 -0.793915 0.811759 2 6 0 1.358031 -0.791522 -1.455487 3 6 0 1.420939 1.340272 -0.123694 4 6 0 1.420503 -1.340304 -0.124004 5 6 0 -0.771187 -0.679711 1.246889 6 6 0 -0.771224 0.679557 1.247059 7 6 0 1.357721 0.791910 -1.455283 8 6 0 2.370692 0.793464 0.811464 9 6 0 -1.674246 -1.136956 0.150527 10 8 0 -2.209522 0.000109 -0.489097 11 6 0 -1.674258 1.137011 0.150748 12 8 0 -2.021680 2.222707 -0.280356 13 8 0 -2.021873 -2.222555 -0.280649 14 1 0 3.421219 -1.065704 0.517050 15 1 0 2.196529 -1.164514 1.853381 16 1 0 0.465030 -1.162667 -2.020316 17 1 0 2.278603 -1.066208 -2.041269 18 1 0 0.728327 2.136704 0.170010 19 1 0 0.727883 -2.136974 0.169015 20 1 0 -0.298325 -1.372501 1.942375 21 1 0 -0.298408 1.372120 1.942803 22 1 0 2.277699 1.067162 -2.041711 23 1 0 0.464100 1.162877 -2.019271 24 1 0 2.198455 1.164582 1.853095 25 1 0 3.421961 1.064191 0.515796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1501044 0.7171660 0.5888946 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0716167932 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000180 0.000025 0.000069 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699432950165E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.000009385 -0.000041362 -0.000029058 2 6 -0.000004191 -0.000028655 0.000024867 3 6 -0.000002757 -0.000040209 0.000022730 4 6 0.000035829 0.000060791 0.000003387 5 6 0.000004431 0.000011275 0.000004905 6 6 -0.000008044 -0.000016742 0.000013212 7 6 -0.000005036 0.000015412 -0.000004824 8 6 -0.000005502 0.000026606 -0.000023769 9 6 -0.000000719 0.000000876 -0.000028473 10 8 -0.000015237 -0.000015433 0.000000813 11 6 0.000020563 0.000007812 -0.000006972 12 8 -0.000002247 0.000005524 0.000007510 13 8 0.000005677 -0.000000382 0.000008180 14 1 0.000000266 0.000004723 -0.000000888 15 1 -0.000001252 -0.000010127 -0.000003126 16 1 -0.000003520 0.000002612 0.000002750 17 1 -0.000001670 -0.000001444 0.000000565 18 1 -0.000001922 -0.000001610 0.000007129 19 1 -0.000007869 0.000012819 0.000004061 20 1 -0.000002800 -0.000000300 0.000005685 21 1 0.000002711 0.000006806 -0.000002836 22 1 0.000002510 -0.000001413 -0.000001421 23 1 0.000000626 -0.000000120 0.000002848 24 1 -0.000001483 0.000002641 -0.000003694 25 1 0.000001022 -0.000000099 -0.000003581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060791 RMS 0.000014672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048415 RMS 0.000006733 Search for a saddle point. Step number 78 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 42 43 44 45 46 51 52 53 54 57 65 66 68 69 70 72 73 74 75 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01418 -0.00005 0.00169 0.00275 0.00472 Eigenvalues --- 0.00758 0.00889 0.01240 0.01299 0.01548 Eigenvalues --- 0.01726 0.02268 0.02468 0.02682 0.03313 Eigenvalues --- 0.03400 0.03679 0.03726 0.03978 0.04054 Eigenvalues --- 0.04089 0.04201 0.04337 0.04388 0.04981 Eigenvalues --- 0.05317 0.05413 0.05621 0.06500 0.06779 Eigenvalues --- 0.06834 0.07285 0.07663 0.08454 0.09224 Eigenvalues --- 0.09359 0.11194 0.11657 0.13242 0.15251 Eigenvalues --- 0.15630 0.16212 0.16829 0.23481 0.28113 Eigenvalues --- 0.31702 0.35064 0.35458 0.36395 0.36939 Eigenvalues --- 0.37494 0.37599 0.37673 0.38053 0.38062 Eigenvalues --- 0.38337 0.39488 0.39828 0.40720 0.42784 Eigenvalues --- 0.43673 0.44823 0.45900 0.49965 0.51939 Eigenvalues --- 0.70960 0.91796 1.29174 1.32110 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 0.53736 0.49509 0.21087 0.18451 -0.17339 D3 D27 D52 A15 A24 1 0.16243 -0.15621 0.15057 -0.14982 -0.14924 RFO step: Lambda0=7.846077742D-09 Lambda=-4.89319188D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.101 Iteration 1 RMS(Cart)= 0.12183762 RMS(Int)= 0.05527452 Iteration 2 RMS(Cart)= 0.05609536 RMS(Int)= 0.00519052 Iteration 3 RMS(Cart)= 0.00250988 RMS(Int)= 0.00472384 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00472383 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00472383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72255 -0.00005 0.00000 -0.01212 -0.01275 2.70979 R2 2.99971 0.00001 0.00000 0.00698 0.00691 3.00663 R3 2.12616 0.00000 0.00000 -0.00006 -0.00006 2.12611 R4 2.11480 0.00000 0.00000 -0.00197 -0.00197 2.11283 R5 2.72403 -0.00003 0.00000 -0.00049 -0.00083 2.72321 R6 2.99225 0.00000 0.00000 -0.00965 -0.00991 2.98234 R7 2.11635 0.00000 0.00000 0.00445 0.00445 2.12080 R8 2.12630 0.00000 0.00000 -0.00090 -0.00090 2.12539 R9 5.04280 -0.00001 0.00000 -0.02717 -0.02651 5.01630 R10 2.72398 -0.00001 0.00000 -0.00151 -0.00157 2.72241 R11 2.72248 -0.00004 0.00000 -0.00283 -0.00253 2.71995 R12 2.07033 0.00000 0.00000 0.00019 0.00019 2.07052 R13 5.04215 0.00000 0.00000 -0.08347 -0.08385 4.95830 R14 2.07032 0.00000 0.00000 0.00126 0.00126 2.07159 R15 2.56865 -0.00002 0.00000 -0.00336 -0.00296 2.56568 R16 2.81981 0.00001 0.00000 0.00741 0.00738 2.82719 R17 2.05907 0.00001 0.00000 0.00116 0.00116 2.06023 R18 2.81983 0.00000 0.00000 0.00083 0.00075 2.82058 R19 2.05907 0.00000 0.00000 0.00114 0.00114 2.06021 R20 2.12627 0.00000 0.00000 0.00095 0.00095 2.12723 R21 2.11637 0.00000 0.00000 -0.00375 -0.00375 2.11262 R22 2.11480 0.00000 0.00000 0.00128 0.00128 2.11607 R23 2.12616 0.00000 0.00000 -0.00066 -0.00066 2.12549 R24 2.66482 -0.00001 0.00000 -0.00378 -0.00361 2.66121 R25 2.30305 0.00000 0.00000 0.00016 0.00016 2.30321 R26 2.66475 0.00001 0.00000 0.00317 0.00331 2.66806 R27 2.30305 0.00000 0.00000 -0.00062 -0.00062 2.30244 A1 1.95998 0.00000 0.00000 -0.00807 -0.02923 1.93075 A2 1.93266 0.00000 0.00000 -0.00631 -0.00289 1.92976 A3 1.95717 -0.00001 0.00000 0.00659 0.01416 1.97132 A4 1.81427 0.00000 0.00000 0.00373 0.00901 1.82328 A5 1.90859 0.00001 0.00000 -0.00573 0.00241 1.91100 A6 1.88451 0.00000 0.00000 0.01015 0.00702 1.89154 A7 1.96123 0.00000 0.00000 0.00403 -0.02214 1.93909 A8 1.95438 0.00000 0.00000 -0.02207 -0.01533 1.93905 A9 1.93102 0.00000 0.00000 0.01127 0.01886 1.94988 A10 1.90849 0.00000 0.00000 0.01663 0.02583 1.93432 A11 1.81765 0.00000 0.00000 -0.00283 0.00462 1.82227 A12 1.88483 0.00000 0.00000 -0.00572 -0.00966 1.87518 A13 1.92229 0.00000 0.00000 0.07842 0.07673 1.99902 A14 1.68520 0.00000 0.00000 -0.05569 -0.05420 1.63100 A15 1.07350 0.00000 0.00000 -0.00991 -0.00891 1.06459 A16 2.07619 0.00001 0.00000 -0.00385 -0.01040 2.06580 A17 2.09032 0.00000 0.00000 0.00660 0.01004 2.10036 A18 2.11609 -0.00001 0.00000 -0.00246 0.00053 2.11661 A19 2.07616 0.00001 0.00000 0.01005 0.00414 2.08030 A20 1.68476 0.00000 0.00000 0.09937 0.10208 1.78684 A21 2.11612 -0.00001 0.00000 -0.00228 -0.00022 2.11590 A22 1.92274 0.00001 0.00000 -0.10783 -0.11036 1.81238 A23 2.09034 0.00000 0.00000 -0.00713 -0.00351 2.08683 A24 1.07392 -0.00001 0.00000 0.01352 0.01607 1.08999 A25 1.82107 0.00000 0.00000 0.04158 0.03766 1.85873 A26 1.61456 0.00000 0.00000 -0.02765 -0.02602 1.58853 A27 1.38377 0.00000 0.00000 -0.00407 -0.00196 1.38180 A28 1.88231 0.00000 0.00000 -0.00264 -0.00271 1.87960 A29 2.25977 0.00000 0.00000 -0.00981 -0.00972 2.25005 A30 2.13741 0.00000 0.00000 0.01157 0.01156 2.14897 A31 1.82090 0.00000 0.00000 -0.04054 -0.04403 1.77688 A32 1.61465 0.00000 0.00000 0.03564 0.03764 1.65229 A33 1.38386 0.00000 0.00000 0.01476 0.01642 1.40029 A34 1.88230 0.00000 0.00000 0.00364 0.00370 1.88600 A35 2.25967 0.00000 0.00000 0.00814 0.00855 2.26822 A36 2.13752 0.00000 0.00000 -0.01282 -0.01331 2.12421 A37 1.96117 -0.00001 0.00000 -0.00995 -0.03412 1.92705 A38 1.81770 0.00000 0.00000 0.01567 0.02168 1.83938 A39 1.90851 0.00000 0.00000 -0.01681 -0.00734 1.90117 A40 1.93108 0.00000 0.00000 -0.00913 -0.00453 1.92655 A41 1.95432 0.00000 0.00000 0.01539 0.02344 1.97775 A42 1.88484 0.00000 0.00000 0.00503 0.00148 1.88632 A43 1.95990 -0.00001 0.00000 -0.00249 -0.02433 1.93558 A44 1.90856 0.00001 0.00000 0.01731 0.02577 1.93433 A45 1.81430 0.00000 0.00000 -0.00694 -0.00130 1.81300 A46 1.95719 0.00000 0.00000 -0.01007 -0.00489 1.95230 A47 1.93271 0.00000 0.00000 0.00895 0.01556 1.94827 A48 1.88453 0.00000 0.00000 -0.00643 -0.00968 1.87484 A49 1.89221 0.00000 0.00000 0.00007 -0.00002 1.89219 A50 2.35396 -0.00001 0.00000 -0.00367 -0.00363 2.35033 A51 2.03702 0.00001 0.00000 0.00359 0.00362 2.04064 A52 1.87570 0.00000 0.00000 0.00147 0.00154 1.87724 A53 1.89222 0.00000 0.00000 -0.00268 -0.00283 1.88939 A54 2.35394 -0.00001 0.00000 -0.00123 -0.00116 2.35277 A55 2.03703 0.00001 0.00000 0.00392 0.00399 2.04101 D1 0.79910 0.00001 0.00000 0.18403 0.17954 0.97865 D2 -1.24954 0.00000 0.00000 0.24317 0.24239 -1.00715 D3 -2.30624 0.00000 0.00000 0.16381 0.16248 -2.14376 D4 -1.22045 0.00001 0.00000 0.18839 0.18789 -1.03256 D5 3.01409 0.00000 0.00000 0.24753 0.25074 -3.01835 D6 1.95740 0.00000 0.00000 0.16816 0.17083 2.12823 D7 2.95650 0.00001 0.00000 0.17535 0.17114 3.12765 D8 0.90786 0.00000 0.00000 0.23449 0.23399 1.14185 D9 -0.14884 0.00001 0.00000 0.15512 0.15408 0.00525 D10 0.00086 0.00000 0.00000 -0.34780 -0.34415 -0.34329 D11 2.18510 0.00000 0.00000 -0.34969 -0.34904 1.83606 D12 -2.08911 0.00000 0.00000 -0.35298 -0.34943 -2.43854 D13 2.09079 0.00000 0.00000 -0.35727 -0.35721 1.73358 D14 -2.00815 0.00000 0.00000 -0.35917 -0.36210 -2.37025 D15 0.00082 0.00000 0.00000 -0.36245 -0.36249 -0.36167 D16 -2.18344 0.00000 0.00000 -0.34626 -0.34343 -2.52687 D17 0.00081 0.00000 0.00000 -0.34815 -0.34832 -0.34752 D18 2.00978 0.00001 0.00000 -0.35144 -0.34871 1.66107 D19 -0.80048 0.00000 0.00000 0.20708 0.20967 -0.59081 D20 1.11896 0.00000 0.00000 0.26304 0.26226 1.38122 D21 2.30540 0.00000 0.00000 0.22710 0.22651 2.53191 D22 -2.95658 0.00000 0.00000 0.19888 0.20370 -2.75288 D23 -1.03713 0.00001 0.00000 0.25485 0.25629 -0.78084 D24 0.14931 0.00000 0.00000 0.21890 0.22053 0.36985 D25 1.22299 0.00000 0.00000 0.21327 0.21350 1.43649 D26 -3.14074 0.00000 0.00000 0.26924 0.26609 -2.87465 D27 -1.95430 0.00000 0.00000 0.23329 0.23034 -1.72396 D28 0.00072 0.00000 0.00000 -0.38754 -0.38401 -0.38329 D29 2.09149 0.00000 0.00000 -0.39407 -0.39433 1.69716 D30 -2.18067 0.00000 0.00000 -0.38781 -0.38492 -2.56559 D31 2.18222 0.00000 0.00000 -0.40085 -0.40076 1.78146 D32 -2.01019 0.00000 0.00000 -0.40737 -0.41108 -2.42127 D33 0.00084 0.00000 0.00000 -0.40112 -0.40167 -0.40083 D34 -2.08997 0.00000 0.00000 -0.40147 -0.39778 -2.48775 D35 0.00079 0.00000 0.00000 -0.40800 -0.40809 -0.40730 D36 2.01182 0.00000 0.00000 -0.40174 -0.39869 1.61314 D37 1.03327 0.00000 0.00000 0.01698 0.01104 1.04431 D38 -0.87155 0.00000 0.00000 0.00849 0.00363 -0.86792 D39 -3.01114 0.00001 0.00000 0.02958 0.02435 -2.98679 D40 -1.13338 0.00000 0.00000 0.01997 0.02375 -1.10962 D41 -3.03820 -0.00001 0.00000 0.01148 0.01634 -3.02186 D42 1.10540 0.00000 0.00000 0.03257 0.03706 1.14246 D43 3.01845 0.00000 0.00000 -0.01089 -0.01154 3.00691 D44 1.11363 0.00000 0.00000 -0.01938 -0.01895 1.09468 D45 -1.02596 0.00000 0.00000 0.00171 0.00177 -1.02419 D46 -1.11986 0.00000 0.00000 0.24189 0.24117 -0.87869 D47 3.13979 0.00000 0.00000 0.23438 0.23796 -2.90544 D48 1.03617 0.00000 0.00000 0.22390 0.22318 1.25935 D49 0.79985 0.00000 0.00000 0.22459 0.21966 1.01951 D50 -1.22369 0.00000 0.00000 0.21708 0.21644 -1.00724 D51 2.95587 0.00000 0.00000 0.20659 0.20167 -3.12564 D52 -2.30559 0.00000 0.00000 0.21561 0.21410 -2.09149 D53 1.95405 0.00000 0.00000 0.20810 0.21089 2.16494 D54 -0.14957 0.00000 0.00000 0.19761 0.19611 0.04654 D55 1.24824 0.00001 0.00000 0.22425 0.22407 1.47231 D56 -0.90907 0.00000 0.00000 0.21094 0.21222 -0.69685 D57 -3.01537 0.00000 0.00000 0.21977 0.21712 -2.79825 D58 -0.80017 0.00000 0.00000 0.16849 0.17196 -0.62821 D59 -2.95748 0.00000 0.00000 0.15518 0.16011 -2.79737 D60 1.21940 0.00000 0.00000 0.16401 0.16501 1.38441 D61 2.30472 0.00000 0.00000 0.17780 0.17777 2.48249 D62 0.14741 0.00000 0.00000 0.16449 0.16592 0.31333 D63 -1.95889 0.00000 0.00000 0.17332 0.17082 -1.78807 D64 1.13368 0.00001 0.00000 0.01655 0.01099 1.14468 D65 3.03851 0.00001 0.00000 0.01152 0.00509 3.04360 D66 -1.10517 0.00001 0.00000 0.02904 0.02246 -1.08271 D67 -1.03287 -0.00001 0.00000 -0.00488 0.00224 -1.03063 D68 0.87196 -0.00001 0.00000 -0.00992 -0.00367 0.86829 D69 3.01147 -0.00001 0.00000 0.00761 0.01370 3.02517 D70 -3.01794 0.00000 0.00000 -0.04534 -0.04427 -3.06221 D71 -1.11311 0.00000 0.00000 -0.05038 -0.05017 -1.16328 D72 1.02639 0.00000 0.00000 -0.03286 -0.03280 0.99359 D73 -0.00010 0.00000 0.00000 -0.04340 -0.04378 -0.04387 D74 1.70086 0.00000 0.00000 -0.01790 -0.01766 1.68320 D75 -1.53276 0.00000 0.00000 -0.03162 -0.03088 -1.56365 D76 -1.70101 0.00000 0.00000 -0.02730 -0.02780 -1.72881 D77 -0.00006 0.00000 0.00000 -0.00179 -0.00168 -0.00174 D78 3.04951 0.00000 0.00000 -0.01552 -0.01491 3.03460 D79 1.53260 0.00000 0.00000 -0.01708 -0.01837 1.51423 D80 -3.04963 0.00000 0.00000 0.00842 0.00775 -3.04188 D81 -0.00006 0.00000 0.00000 -0.00530 -0.00548 -0.00555 D82 -1.85366 0.00000 0.00000 -0.04250 -0.03957 -1.89324 D83 1.28606 0.00000 0.00000 -0.04895 -0.04645 1.23962 D84 -0.00476 0.00000 0.00000 -0.00841 -0.00903 -0.01378 D85 3.13497 0.00000 0.00000 -0.01486 -0.01590 3.11907 D86 3.05267 0.00000 0.00000 -0.01905 -0.01909 3.03358 D87 -0.09079 0.00000 0.00000 -0.02550 -0.02596 -0.11675 D88 1.85361 0.00000 0.00000 -0.01866 -0.02113 1.83248 D89 -1.28586 0.00000 0.00000 -0.02593 -0.02792 -1.31378 D90 0.00485 0.00000 0.00000 0.01141 0.01181 0.01666 D91 -3.13462 0.00000 0.00000 0.00415 0.00503 -3.12960 D92 -3.05256 0.00000 0.00000 0.02271 0.02243 -3.03013 D93 0.09115 0.00000 0.00000 0.01544 0.01564 0.10679 D94 0.00771 0.00000 0.00000 0.01542 0.01630 0.02401 D95 -3.13240 0.00001 0.00000 0.02055 0.02179 -3.11061 D96 -0.00774 -0.00001 0.00000 -0.01649 -0.01727 -0.02502 D97 3.13217 0.00000 0.00000 -0.01073 -0.01188 3.12029 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.734542 0.001800 NO RMS Displacement 0.167254 0.001200 NO Predicted change in Energy=-9.501784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526031 -0.546880 2.377506 2 6 0 2.809773 -0.923112 -0.056951 3 6 0 2.464051 1.381635 0.791945 4 6 0 2.123999 -1.217920 1.175709 5 6 0 -0.294817 -0.277691 0.788764 6 6 0 -0.156428 1.048058 0.530717 7 6 0 3.260827 0.588359 -0.108774 8 6 0 2.457204 1.031330 2.187987 9 6 0 -0.390059 -0.988917 -0.523999 10 8 0 -0.320880 -0.031694 -1.554588 11 6 0 -0.155491 1.233565 -0.950298 12 8 0 -0.052145 2.191958 -1.695478 13 8 0 -0.500314 -2.155129 -0.860572 14 1 0 3.608128 -0.755858 2.603810 15 1 0 1.916406 -0.842780 3.266814 16 1 0 2.173346 -1.180295 -0.944833 17 1 0 3.768119 -1.504486 -0.149417 18 1 0 1.858298 2.211231 0.410722 19 1 0 1.295176 -1.935406 1.175379 20 1 0 -0.421085 -0.779093 1.748580 21 1 0 -0.145277 1.897061 1.214560 22 1 0 4.338563 0.589783 0.216246 23 1 0 3.217403 0.943672 -1.167868 24 1 0 1.569347 1.457962 2.720525 25 1 0 3.377786 1.406616 2.714086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.479646 0.000000 3 C 2.497402 2.480323 0.000000 4 C 1.433959 1.441059 2.649640 0.000000 5 C 3.248653 3.281811 3.219429 2.623819 0.000000 6 C 3.626298 3.609601 2.654510 3.278874 1.357700 7 C 2.830244 1.578189 1.440636 2.490968 3.768053 8 C 1.591038 2.997315 1.439338 2.488947 3.353354 9 C 4.137355 3.234408 3.936644 3.043344 1.496082 10 O 4.881770 3.583089 3.906347 3.852153 2.356373 11 C 4.629776 3.773873 3.149497 3.965572 2.308169 12 O 5.544134 4.536409 3.629757 4.960502 3.511341 13 O 4.714909 3.622202 4.901730 3.451350 2.507451 14 H 1.125087 2.782983 3.026656 2.110832 4.330822 15 H 1.118064 3.442669 3.372375 2.134606 3.368911 16 H 3.400520 1.122282 3.108760 2.121450 3.148314 17 H 2.974077 1.124710 3.304005 2.131012 4.346569 18 H 3.452721 3.308795 1.095672 3.523475 3.312636 19 H 2.210909 2.199405 3.537803 1.096236 2.329285 20 H 3.022410 3.703934 3.729330 2.645411 1.090226 21 H 3.802786 4.278135 2.693114 3.854119 2.221084 22 H 3.041105 2.168106 2.114771 3.015403 4.748526 23 H 3.907611 2.210245 2.144812 3.370515 4.201884 24 H 2.247731 3.862970 2.127379 3.139177 3.196764 25 H 2.157526 3.664549 2.128418 3.290406 4.475686 6 7 8 9 10 6 C 0.000000 7 C 3.506837 0.000000 8 C 3.094817 2.473286 0.000000 9 C 2.305706 3.998648 4.420766 0.000000 10 O 2.354019 3.911965 4.780652 1.408252 0.000000 11 C 1.492588 3.577105 4.088509 2.275122 1.411879 12 O 2.505060 4.008110 4.767094 3.406540 2.244259 13 O 3.509180 4.715730 5.309815 1.218805 2.241167 14 H 4.660870 3.047237 2.166005 5.081635 5.766610 15 H 3.918946 3.905153 2.229040 4.439753 5.376729 16 H 3.545511 2.238246 3.845311 2.604760 2.812871 17 H 4.730765 2.153833 3.689487 4.206729 4.567662 18 H 2.329483 2.206961 2.215745 4.021164 3.693504 19 H 3.379912 3.447060 3.343233 2.573664 3.699794 20 H 2.211722 4.344671 3.428594 2.282456 3.388150 21 H 1.090217 3.881425 2.910319 3.378073 3.379218 22 H 4.529222 1.125679 2.760840 5.039854 5.023195 23 H 3.778733 1.117951 3.441998 4.142856 3.690574 24 H 2.818081 3.409141 1.119777 4.511477 4.905978 25 H 4.169692 2.941387 1.124762 5.515472 5.828416 11 12 13 14 15 11 C 0.000000 12 O 1.218396 0.000000 13 O 3.407374 4.449167 0.000000 14 H 5.545658 6.369545 5.553305 0.000000 15 H 5.136925 6.140779 4.959648 1.819080 0.000000 16 H 3.354136 4.109546 2.847079 3.851183 4.232954 17 H 4.851088 5.536102 4.375911 2.857674 3.941742 18 H 2.619838 2.843632 5.122922 4.083523 4.181820 19 H 4.082318 5.205020 2.723446 2.963359 2.440053 20 H 3.377170 4.563419 2.950834 4.119043 2.788002 21 H 2.264275 2.926425 4.566450 4.801672 3.996125 22 H 4.687409 5.049750 5.666463 2.836327 4.150306 23 H 3.392313 3.539284 4.849579 4.155314 4.954837 24 H 4.062064 4.761205 5.492010 3.011851 2.390041 25 H 5.093299 5.641404 6.364264 2.177502 2.738781 16 17 18 19 20 16 H 0.000000 17 H 1.811377 0.000000 18 H 3.665955 4.215178 0.000000 19 H 2.415921 2.838349 4.253987 0.000000 20 H 3.761184 4.655966 3.990926 2.147364 0.000000 21 H 4.416912 5.361495 2.181553 4.094417 2.742818 22 H 3.028108 2.201153 2.969618 4.069240 5.184218 23 H 2.377191 2.708138 2.438405 4.180294 4.971135 24 H 4.556320 4.674105 2.446650 3.738662 3.148160 25 H 4.640093 4.102015 2.874323 4.227765 4.487866 21 22 23 24 25 21 H 0.000000 22 H 4.776027 0.000000 23 H 4.229957 1.816042 0.000000 24 H 2.323935 3.833237 4.254431 0.000000 25 H 3.860192 2.798127 3.912749 1.809178 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477406 -0.762003 0.682274 2 6 0 1.169509 -0.753247 -1.424376 3 6 0 1.410000 1.346240 -0.125791 4 6 0 1.415895 -1.303374 -0.115442 5 6 0 -0.717247 -0.634676 1.258231 6 6 0 -0.786709 0.720885 1.226919 7 6 0 1.470745 0.795610 -1.455659 8 6 0 2.287320 0.805352 0.878918 9 6 0 -1.609816 -1.160752 0.178960 10 8 0 -2.215316 -0.067348 -0.469895 11 6 0 -1.720303 1.111152 0.129689 12 8 0 -2.119609 2.169979 -0.321898 13 8 0 -1.894553 -2.272567 -0.231256 14 1 0 3.462868 -0.860826 0.148496 15 1 0 2.566829 -1.255255 1.681660 16 1 0 0.118957 -0.962297 -1.759269 17 1 0 1.862247 -1.188724 -2.196028 18 1 0 0.690296 2.136970 0.113522 19 1 0 0.779620 -2.113580 0.259330 20 1 0 -0.205651 -1.277892 1.974567 21 1 0 -0.356885 1.459832 1.903514 22 1 0 2.512651 0.888942 -1.871441 23 1 0 0.766418 1.287673 -2.170930 24 1 0 1.928067 1.036087 1.914099 25 1 0 3.329606 1.217446 0.784531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1651506 0.7238476 0.5929000 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.5471619786 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.004043 -0.004225 -0.009606 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.587153746221E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 0.000297877 0.003723381 0.003996016 2 6 0.002261263 0.001440698 -0.002840131 3 6 0.000455816 0.008476121 -0.002294212 4 6 -0.004557333 -0.009765445 -0.000125018 5 6 -0.001049741 -0.002982441 -0.000581856 6 6 0.001112198 0.003861780 -0.001616125 7 6 0.000812617 -0.000724123 -0.002383710 8 6 0.000395354 -0.002386980 0.003638171 9 6 -0.000307407 0.000948775 0.003542540 10 8 0.001118476 0.000997911 -0.000936327 11 6 -0.001048688 -0.001349705 0.001209650 12 8 0.000008077 -0.000525108 -0.000461795 13 8 -0.000293580 -0.000003255 -0.000444151 14 1 0.000063660 0.000807048 0.000394041 15 1 -0.000279853 0.001267542 -0.000179595 16 1 0.000255923 0.000236766 -0.000461154 17 1 0.000435490 0.000839941 0.000363932 18 1 0.000750666 -0.000035932 -0.000384058 19 1 0.000854060 -0.001007504 0.000251370 20 1 -0.000424445 -0.000497486 -0.000932419 21 1 -0.000064253 -0.000697312 0.000360086 22 1 -0.000316336 -0.000918735 -0.000047560 23 1 -0.000859818 0.000182896 -0.000211617 24 1 0.000018015 -0.000832410 0.000319839 25 1 0.000361963 -0.001056425 -0.000175917 ------------------------------------------------------------------- Cartesian Forces: Max 0.009765445 RMS 0.002090245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005998358 RMS 0.001006858 Search for a saddle point. Step number 79 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01430 0.00060 0.00169 0.00278 0.00476 Eigenvalues --- 0.00741 0.00886 0.01247 0.01299 0.01555 Eigenvalues --- 0.01725 0.02272 0.02467 0.02684 0.03303 Eigenvalues --- 0.03404 0.03657 0.03716 0.03980 0.04054 Eigenvalues --- 0.04086 0.04207 0.04323 0.04375 0.04984 Eigenvalues --- 0.05337 0.05378 0.05622 0.06493 0.06787 Eigenvalues --- 0.06835 0.07273 0.07632 0.08452 0.09215 Eigenvalues --- 0.09343 0.11191 0.11491 0.13081 0.14762 Eigenvalues --- 0.15537 0.15987 0.16721 0.23477 0.27931 Eigenvalues --- 0.31692 0.34276 0.35275 0.36371 0.36865 Eigenvalues --- 0.37481 0.37599 0.37667 0.38052 0.38059 Eigenvalues --- 0.38336 0.39394 0.39820 0.40706 0.42745 Eigenvalues --- 0.43422 0.44175 0.45860 0.50020 0.51798 Eigenvalues --- 0.70937 0.90886 1.29177 1.32111 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 0.53323 0.50070 0.21076 0.18487 -0.17434 D3 D27 A24 D24 D21 1 0.16333 -0.16200 -0.15098 -0.15086 -0.15014 RFO step: Lambda0=5.765076348D-05 Lambda=-1.75264289D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04656462 RMS(Int)= 0.00127350 Iteration 2 RMS(Cart)= 0.00154961 RMS(Int)= 0.00041649 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00041649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70979 0.00600 0.00000 0.01242 0.01228 2.72207 R2 3.00663 -0.00050 0.00000 -0.00736 -0.00722 2.99940 R3 2.12611 -0.00001 0.00000 0.00070 0.00070 2.12681 R4 2.11283 -0.00033 0.00000 -0.00027 -0.00027 2.11257 R5 2.72321 0.00540 0.00000 0.00791 0.00786 2.73107 R6 2.98234 0.00146 0.00000 0.00810 0.00808 2.99043 R7 2.12080 0.00017 0.00000 -0.00112 -0.00112 2.11969 R8 2.12539 -0.00009 0.00000 -0.00027 -0.00027 2.12513 R9 5.01630 0.00078 0.00000 0.05252 0.05266 5.06896 R10 2.72241 0.00269 0.00000 0.00309 0.00304 2.72545 R11 2.71995 0.00503 0.00000 0.00728 0.00741 2.72737 R12 2.07052 -0.00031 0.00000 -0.00176 -0.00176 2.06876 R13 4.95830 0.00084 0.00000 0.06942 0.06927 5.02757 R14 2.07159 0.00001 0.00000 -0.00230 -0.00230 2.06929 R15 2.56568 0.00382 0.00000 0.00441 0.00434 2.57003 R16 2.82719 -0.00257 0.00000 -0.00700 -0.00700 2.82018 R17 2.06023 -0.00054 0.00000 -0.00116 -0.00116 2.05907 R18 2.82058 -0.00079 0.00000 -0.00131 -0.00135 2.81924 R19 2.06021 -0.00032 0.00000 -0.00117 -0.00117 2.05904 R20 2.12723 -0.00032 0.00000 -0.00062 -0.00062 2.12661 R21 2.11262 0.00029 0.00000 0.00101 0.00101 2.11363 R22 2.11607 -0.00018 0.00000 -0.00024 -0.00024 2.11584 R23 2.12549 -0.00014 0.00000 -0.00038 -0.00038 2.12511 R24 2.66121 0.00085 0.00000 0.00277 0.00282 2.66403 R25 2.30321 0.00015 0.00000 0.00020 0.00020 2.30341 R26 2.66806 -0.00064 0.00000 -0.00291 -0.00288 2.66519 R27 2.30244 -0.00013 0.00000 0.00050 0.00050 2.30293 A1 1.93075 0.00071 0.00000 0.02444 0.02277 1.95352 A2 1.92976 0.00029 0.00000 -0.00343 -0.00329 1.92647 A3 1.97132 0.00034 0.00000 -0.00491 -0.00409 1.96723 A4 1.82328 -0.00110 0.00000 -0.01406 -0.01355 1.80973 A5 1.91100 -0.00060 0.00000 -0.00685 -0.00634 1.90466 A6 1.89154 0.00024 0.00000 0.00374 0.00342 1.89495 A7 1.93909 0.00077 0.00000 0.02093 0.01883 1.95793 A8 1.93905 -0.00019 0.00000 0.00147 0.00196 1.94100 A9 1.94988 0.00035 0.00000 -0.00743 -0.00662 1.94325 A10 1.93432 -0.00046 0.00000 -0.01449 -0.01370 1.92062 A11 1.82227 -0.00079 0.00000 -0.00895 -0.00843 1.81384 A12 1.87518 0.00027 0.00000 0.00712 0.00673 1.88191 A13 1.99902 -0.00077 0.00000 -0.02867 -0.02848 1.97054 A14 1.63100 -0.00024 0.00000 -0.00055 -0.00077 1.63023 A15 1.06459 0.00094 0.00000 0.00947 0.00951 1.07410 A16 2.06580 -0.00075 0.00000 0.00412 0.00333 2.06913 A17 2.10036 -0.00017 0.00000 -0.00445 -0.00409 2.09627 A18 2.11661 0.00090 0.00000 -0.00026 -0.00006 2.11655 A19 2.08030 -0.00151 0.00000 -0.00664 -0.00716 2.07314 A20 1.78684 -0.00058 0.00000 -0.04177 -0.04123 1.74561 A21 2.11590 0.00082 0.00000 -0.00477 -0.00432 2.11159 A22 1.81238 -0.00034 0.00000 0.03369 0.03312 1.84550 A23 2.08683 0.00067 0.00000 0.01127 0.01129 2.09812 A24 1.08999 0.00104 0.00000 0.00493 0.00492 1.09491 A25 1.85873 -0.00011 0.00000 -0.02017 -0.02045 1.83828 A26 1.58853 0.00007 0.00000 0.00304 0.00310 1.59163 A27 1.38180 0.00009 0.00000 0.00139 0.00177 1.38358 A28 1.87960 -0.00012 0.00000 0.00117 0.00113 1.88073 A29 2.25005 0.00041 0.00000 0.01296 0.01290 2.26295 A30 2.14897 -0.00030 0.00000 -0.01278 -0.01277 2.13620 A31 1.77688 0.00096 0.00000 0.02728 0.02703 1.80390 A32 1.65229 -0.00007 0.00000 -0.01506 -0.01476 1.63754 A33 1.40029 -0.00040 0.00000 -0.01961 -0.01945 1.38084 A34 1.88600 -0.00073 0.00000 -0.00314 -0.00305 1.88295 A35 2.26822 -0.00016 0.00000 -0.00546 -0.00535 2.26287 A36 2.12421 0.00085 0.00000 0.00957 0.00932 2.13354 A37 1.92705 0.00089 0.00000 0.02288 0.02084 1.94789 A38 1.83938 -0.00102 0.00000 -0.01867 -0.01798 1.82139 A39 1.90117 -0.00006 0.00000 -0.00009 0.00057 1.90173 A40 1.92655 -0.00003 0.00000 -0.00041 -0.00004 1.92651 A41 1.97775 -0.00030 0.00000 -0.01103 -0.01025 1.96750 A42 1.88632 0.00046 0.00000 0.00642 0.00607 1.89239 A43 1.93558 0.00122 0.00000 0.01888 0.01729 1.95286 A44 1.93433 -0.00099 0.00000 -0.01552 -0.01463 1.91969 A45 1.81300 -0.00086 0.00000 -0.00533 -0.00520 1.80781 A46 1.95230 0.00006 0.00000 -0.00314 -0.00292 1.94938 A47 1.94827 0.00003 0.00000 -0.00324 -0.00251 1.94576 A48 1.87484 0.00044 0.00000 0.00764 0.00735 1.88220 A49 1.89219 0.00033 0.00000 0.00136 0.00134 1.89352 A50 2.35033 0.00032 0.00000 0.00282 0.00283 2.35316 A51 2.04064 -0.00066 0.00000 -0.00418 -0.00416 2.03647 A52 1.87724 0.00021 0.00000 -0.00210 -0.00210 1.87514 A53 1.88939 0.00032 0.00000 0.00298 0.00290 1.89229 A54 2.35277 0.00063 0.00000 0.00129 0.00131 2.35408 A55 2.04101 -0.00095 0.00000 -0.00424 -0.00421 2.03680 D1 0.97865 -0.00140 0.00000 -0.06250 -0.06277 0.91588 D2 -1.00715 0.00016 0.00000 -0.07165 -0.07166 -1.07881 D3 -2.14376 -0.00070 0.00000 -0.05394 -0.05404 -2.19780 D4 -1.03256 -0.00065 0.00000 -0.05775 -0.05769 -1.09024 D5 -3.01835 0.00091 0.00000 -0.06690 -0.06658 -3.08493 D6 2.12823 0.00006 0.00000 -0.04919 -0.04896 2.07927 D7 3.12765 -0.00141 0.00000 -0.05665 -0.05685 3.07080 D8 1.14185 0.00015 0.00000 -0.06580 -0.06574 1.07611 D9 0.00525 -0.00070 0.00000 -0.04809 -0.04812 -0.04288 D10 -0.34329 0.00025 0.00000 0.08679 0.08749 -0.25580 D11 1.83606 0.00050 0.00000 0.08516 0.08548 1.92154 D12 -2.43854 0.00011 0.00000 0.08418 0.08476 -2.35378 D13 1.73358 0.00032 0.00000 0.08697 0.08711 1.82070 D14 -2.37025 0.00057 0.00000 0.08534 0.08511 -2.28514 D15 -0.36167 0.00018 0.00000 0.08436 0.08438 -0.27728 D16 -2.52687 -0.00025 0.00000 0.08086 0.08130 -2.44557 D17 -0.34752 -0.00001 0.00000 0.07923 0.07929 -0.26823 D18 1.66107 -0.00040 0.00000 0.07825 0.07856 1.73963 D19 -0.59081 0.00078 0.00000 -0.04139 -0.04106 -0.63188 D20 1.38122 -0.00095 0.00000 -0.07306 -0.07297 1.30825 D21 2.53191 0.00008 0.00000 -0.04998 -0.04990 2.48202 D22 -2.75288 0.00095 0.00000 -0.03887 -0.03846 -2.79134 D23 -0.78084 -0.00078 0.00000 -0.07054 -0.07037 -0.85121 D24 0.36985 0.00026 0.00000 -0.04746 -0.04729 0.32255 D25 1.43649 0.00050 0.00000 -0.04392 -0.04386 1.39264 D26 -2.87465 -0.00123 0.00000 -0.07558 -0.07577 -2.95042 D27 -1.72396 -0.00020 0.00000 -0.05251 -0.05269 -1.77665 D28 -0.38329 0.00059 0.00000 0.10419 0.10475 -0.27854 D29 1.69716 0.00044 0.00000 0.10485 0.10493 1.80209 D30 -2.56559 0.00041 0.00000 0.10265 0.10304 -2.46255 D31 1.78146 0.00057 0.00000 0.11069 0.11081 1.89227 D32 -2.42127 0.00042 0.00000 0.11135 0.11099 -2.31028 D33 -0.40083 0.00039 0.00000 0.10915 0.10910 -0.29173 D34 -2.48775 0.00025 0.00000 0.10740 0.10790 -2.37985 D35 -0.40730 0.00009 0.00000 0.10806 0.10808 -0.29922 D36 1.61314 0.00007 0.00000 0.10586 0.10619 1.71933 D37 1.04431 -0.00047 0.00000 -0.00274 -0.00298 1.04133 D38 -0.86792 0.00015 0.00000 -0.00010 -0.00020 -0.86812 D39 -2.98679 -0.00073 0.00000 -0.01228 -0.01266 -2.99945 D40 -1.10962 0.00083 0.00000 0.00351 0.00386 -1.10577 D41 -3.02186 0.00145 0.00000 0.00614 0.00663 -3.01523 D42 1.14246 0.00057 0.00000 -0.00604 -0.00583 1.13663 D43 3.00691 -0.00010 0.00000 0.00634 0.00629 3.01320 D44 1.09468 0.00051 0.00000 0.00897 0.00907 1.10375 D45 -1.02419 -0.00037 0.00000 -0.00320 -0.00339 -1.02759 D46 -0.87869 0.00023 0.00000 -0.05838 -0.05813 -0.93681 D47 -2.90544 0.00096 0.00000 -0.04896 -0.04851 -2.95396 D48 1.25935 0.00060 0.00000 -0.04927 -0.04919 1.21016 D49 1.01951 -0.00114 0.00000 -0.07715 -0.07736 0.94215 D50 -1.00724 -0.00041 0.00000 -0.06774 -0.06775 -1.07500 D51 -3.12564 -0.00078 0.00000 -0.06804 -0.06843 3.08912 D52 -2.09149 -0.00049 0.00000 -0.05542 -0.05534 -2.14683 D53 2.16494 0.00024 0.00000 -0.04601 -0.04573 2.11921 D54 0.04654 -0.00012 0.00000 -0.04631 -0.04640 0.00014 D55 1.47231 -0.00080 0.00000 -0.06295 -0.06255 1.40976 D56 -0.69685 -0.00046 0.00000 -0.05448 -0.05415 -0.75100 D57 -2.79825 -0.00109 0.00000 -0.05983 -0.05980 -2.85805 D58 -0.62821 0.00058 0.00000 -0.02977 -0.02919 -0.65741 D59 -2.79737 0.00091 0.00000 -0.02129 -0.02079 -2.81817 D60 1.38441 0.00028 0.00000 -0.02665 -0.02644 1.35797 D61 2.48249 -0.00011 0.00000 -0.05178 -0.05156 2.43094 D62 0.31333 0.00023 0.00000 -0.04331 -0.04316 0.27018 D63 -1.78807 -0.00040 0.00000 -0.04866 -0.04880 -1.83687 D64 1.14468 -0.00103 0.00000 0.00030 -0.00028 1.14440 D65 3.04360 -0.00114 0.00000 0.00008 -0.00054 3.04306 D66 -1.08271 -0.00147 0.00000 -0.01380 -0.01445 -1.09716 D67 -1.03063 0.00107 0.00000 0.01185 0.01256 -1.01808 D68 0.86829 0.00095 0.00000 0.01164 0.01229 0.88059 D69 3.02517 0.00062 0.00000 -0.00225 -0.00162 3.02355 D70 -3.06221 0.00014 0.00000 0.01456 0.01448 -3.04773 D71 -1.16328 0.00002 0.00000 0.01435 0.01421 -1.14907 D72 0.99359 -0.00030 0.00000 0.00046 0.00030 0.99389 D73 -0.04387 0.00008 0.00000 0.00550 0.00532 -0.03855 D74 1.68320 0.00016 0.00000 -0.00174 -0.00176 1.68144 D75 -1.56365 -0.00017 0.00000 0.00960 0.00960 -1.55404 D76 -1.72881 0.00008 0.00000 0.00893 0.00878 -1.72003 D77 -0.00174 0.00016 0.00000 0.00168 0.00170 -0.00004 D78 3.03460 -0.00016 0.00000 0.01303 0.01307 3.04767 D79 1.51423 0.00022 0.00000 -0.00517 -0.00548 1.50874 D80 -3.04188 0.00030 0.00000 -0.01241 -0.01256 -3.05445 D81 -0.00555 -0.00003 0.00000 -0.00107 -0.00120 -0.00674 D82 -1.89324 0.00026 0.00000 0.02457 0.02480 -1.86844 D83 1.23962 0.00017 0.00000 0.02543 0.02567 1.26529 D84 -0.01378 0.00015 0.00000 0.00443 0.00438 -0.00940 D85 3.11907 0.00006 0.00000 0.00530 0.00526 3.12433 D86 3.03358 0.00007 0.00000 0.01929 0.01913 3.05272 D87 -0.11675 -0.00002 0.00000 0.02016 0.02001 -0.09674 D88 1.83248 0.00045 0.00000 0.01596 0.01582 1.84830 D89 -1.31378 0.00061 0.00000 0.02473 0.02466 -1.28912 D90 0.01666 -0.00042 0.00000 -0.00720 -0.00720 0.00946 D91 -3.12960 -0.00027 0.00000 0.00156 0.00164 -3.12796 D92 -3.03013 -0.00006 0.00000 -0.01642 -0.01656 -3.04669 D93 0.10679 0.00009 0.00000 -0.00765 -0.00772 0.09908 D94 0.02401 -0.00040 0.00000 -0.00891 -0.00884 0.01517 D95 -3.11061 -0.00033 0.00000 -0.00963 -0.00957 -3.12018 D96 -0.02502 0.00050 0.00000 0.00988 0.00984 -0.01518 D97 3.12029 0.00038 0.00000 0.00289 0.00281 3.12310 Item Value Threshold Converged? Maximum Force 0.005998 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.206860 0.001800 NO RMS Displacement 0.046394 0.001200 NO Predicted change in Energy=-1.107989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.484064 -0.541190 2.381415 2 6 0 2.860883 -0.929887 -0.042461 3 6 0 2.481128 1.400669 0.787802 4 6 0 2.133119 -1.234360 1.168455 5 6 0 -0.324923 -0.289366 0.790104 6 6 0 -0.165637 1.038873 0.545140 7 6 0 3.244154 0.602370 -0.139873 8 6 0 2.490213 1.033637 2.183584 9 6 0 -0.423938 -0.986246 -0.525854 10 8 0 -0.330075 -0.022426 -1.550363 11 6 0 -0.157580 1.234268 -0.933864 12 8 0 -0.036491 2.195091 -1.673654 13 8 0 -0.554071 -2.146466 -0.876137 14 1 0 3.544762 -0.776945 2.674670 15 1 0 1.812235 -0.800365 3.236532 16 1 0 2.282812 -1.240170 -0.952267 17 1 0 3.852813 -1.459121 -0.067799 18 1 0 1.871935 2.234041 0.423342 19 1 0 1.313663 -1.960487 1.151045 20 1 0 -0.451994 -0.811307 1.738092 21 1 0 -0.135438 1.875753 1.242232 22 1 0 4.337831 0.633752 0.123381 23 1 0 3.125780 0.939947 -1.199611 24 1 0 1.632230 1.492373 2.737702 25 1 0 3.440487 1.359533 2.688960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483597 0.000000 3 C 2.512057 2.503006 0.000000 4 C 1.440458 1.445220 2.685029 0.000000 5 C 3.238224 3.354517 3.275690 2.660475 0.000000 6 C 3.590184 3.658020 2.682377 3.292474 1.359999 7 C 2.870952 1.582465 1.442245 2.513901 3.794517 8 C 1.587216 2.991337 1.443261 2.510341 3.408389 9 C 4.136033 3.320677 3.982771 3.077463 1.492377 10 O 4.862857 3.644101 3.923656 3.863687 2.355646 11 C 4.595825 3.819592 3.155092 3.970033 2.306844 12 O 5.503092 4.563009 3.609470 4.954383 3.510815 13 O 4.734852 3.719811 4.956137 3.497611 2.505532 14 H 1.125460 2.806043 3.071415 2.114391 4.331718 15 H 1.117922 3.445030 3.359799 2.137349 3.288400 16 H 3.412113 1.121691 3.168785 2.126007 3.277219 17 H 2.952071 1.124569 3.285113 2.129833 4.422420 18 H 3.451183 3.347451 1.094740 3.557136 3.365751 19 H 2.213154 2.209182 3.576631 1.095021 2.368097 20 H 3.017824 3.762922 3.794614 2.680721 1.089611 21 H 3.741810 4.301161 2.697894 3.850271 2.219924 22 H 3.148914 2.157277 2.115883 3.072910 4.799785 23 H 3.928016 2.214823 2.139544 3.364627 4.168635 24 H 2.233370 3.886674 2.128650 3.185671 3.286058 25 H 2.149901 3.610823 2.129897 3.278632 4.528005 6 7 8 9 10 6 C 0.000000 7 C 3.505204 0.000000 8 C 3.120588 2.480498 0.000000 9 C 2.305396 4.015916 4.462427 0.000000 10 O 2.354682 3.892938 4.797047 1.409744 0.000000 11 C 1.491877 3.549861 4.095063 2.273345 1.410356 12 O 2.505307 3.956245 4.755155 3.404183 2.240262 13 O 3.509600 4.746019 5.361214 1.218912 2.239710 14 H 4.647489 3.148734 2.152079 5.102719 5.782263 15 H 3.812921 3.926598 2.220792 4.380704 5.301797 16 H 3.664855 2.231393 3.879017 2.751872 2.944112 17 H 4.771122 2.150676 3.624810 4.327127 4.664616 18 H 2.365368 2.205118 2.218489 4.067217 3.719678 19 H 3.398765 3.458540 3.378636 2.603919 3.708849 20 H 2.219978 4.380268 3.501266 2.270868 3.383953 21 H 1.089596 3.866958 2.913648 3.376447 3.382241 22 H 4.541280 1.125352 2.796075 5.071523 5.002133 23 H 3.726576 1.118487 3.443651 4.094467 3.604459 24 H 2.871466 3.416262 1.119653 4.584995 4.953056 25 H 4.207483 2.934985 1.124559 5.547205 5.839418 11 12 13 14 15 11 C 0.000000 12 O 1.218660 0.000000 13 O 3.404394 4.444439 0.000000 14 H 5.547416 6.369167 5.593233 0.000000 15 H 5.041042 6.041562 4.932083 1.821507 0.000000 16 H 3.475441 4.207205 2.979106 3.868045 4.238031 17 H 4.907919 5.573035 4.532822 2.842779 3.939101 18 H 2.638273 2.835666 5.173297 4.114956 4.138264 19 H 4.088748 5.202948 2.762695 2.949577 2.437973 20 H 3.377929 4.566299 2.937221 4.105169 2.715175 21 H 2.268786 2.934989 4.565193 4.757368 3.864230 22 H 4.656942 4.980141 5.714836 3.021274 4.257586 23 H 3.307219 3.435121 4.813718 4.258322 4.943020 24 H 4.092730 4.768491 5.575025 2.968427 2.353270 25 H 5.107507 5.640916 6.399878 2.139068 2.759746 16 17 18 19 20 16 H 0.000000 17 H 1.815249 0.000000 18 H 3.759157 4.219543 0.000000 19 H 2.425290 2.860810 4.293633 0.000000 20 H 3.860197 4.712989 4.050106 2.186957 0.000000 21 H 4.513616 5.361316 2.197385 4.101822 2.750704 22 H 2.981896 2.156828 2.954919 4.114822 5.257177 23 H 2.350464 2.750473 2.425032 4.149923 4.949490 24 H 4.637448 4.638226 2.442089 3.813293 3.263456 25 H 4.621385 3.964157 2.891045 4.232149 4.557203 21 22 23 24 25 21 H 0.000000 22 H 4.775409 0.000000 23 H 4.180176 1.820200 0.000000 24 H 2.346926 3.859040 4.247152 0.000000 25 H 3.891881 2.813216 3.923783 1.813785 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.433327 -0.807162 0.718047 2 6 0 1.223605 -0.752105 -1.450315 3 6 0 1.443372 1.348885 -0.107712 4 6 0 1.404567 -1.335662 -0.140592 5 6 0 -0.756484 -0.658964 1.255856 6 6 0 -0.782532 0.700709 1.241498 7 6 0 1.464932 0.811845 -1.446067 8 6 0 2.316704 0.767128 0.883172 9 6 0 -1.651688 -1.142921 0.164258 10 8 0 -2.213299 -0.023400 -0.482769 11 6 0 -1.694240 1.129911 0.141376 12 8 0 -2.057750 2.204319 -0.304316 13 8 0 -1.972181 -2.239092 -0.261697 14 1 0 3.446717 -0.951565 0.250235 15 1 0 2.437293 -1.282350 1.729942 16 1 0 0.205328 -0.982857 -1.860259 17 1 0 1.985039 -1.141458 -2.180574 18 1 0 0.740256 2.146565 0.152655 19 1 0 0.750711 -2.146832 0.196376 20 1 0 -0.268026 -1.337785 1.954328 21 1 0 -0.325358 1.412201 1.928514 22 1 0 2.485784 0.937933 -1.902554 23 1 0 0.714521 1.297198 -2.118621 24 1 0 1.988493 1.019610 1.923438 25 1 0 3.375705 1.124746 0.759648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1545051 0.7184836 0.5896706 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.4330823889 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.006955 0.002969 0.008278 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.672151370946E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 0.000687391 0.000321241 -0.000942795 2 6 -0.001578853 0.000860172 0.000616140 3 6 0.000632953 -0.000652742 0.000355345 4 6 0.000906989 0.000692482 0.000280382 5 6 0.000373964 0.000607322 -0.000254851 6 6 0.000031862 -0.000690355 0.000110901 7 6 -0.000226744 -0.000472857 0.001141464 8 6 -0.000587413 -0.000654338 -0.000867036 9 6 0.000083629 -0.000479037 -0.000050973 10 8 0.000363003 -0.000056624 0.000078335 11 6 0.000068830 0.000139508 -0.000026027 12 8 -0.000176674 0.000040435 0.000031095 13 8 -0.000164453 0.000082963 0.000018448 14 1 -0.000198235 -0.000619804 0.000446145 15 1 -0.000066315 0.000260320 -0.000079478 16 1 0.000142516 -0.000299186 0.000003736 17 1 -0.000006292 0.000173573 0.000220888 18 1 -0.000236107 0.000064817 -0.000214644 19 1 -0.000104548 -0.000086324 -0.000831592 20 1 -0.000093389 0.000315362 0.000012988 21 1 -0.000007347 -0.000136476 0.000102785 22 1 0.000021188 0.000304452 -0.000227302 23 1 -0.000194586 -0.000108434 0.000014300 24 1 0.000263430 0.000225210 0.000330591 25 1 0.000065200 0.000168321 -0.000268845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578853 RMS 0.000438519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001482163 RMS 0.000229053 Search for a saddle point. Step number 80 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 55 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01420 0.00069 0.00140 0.00309 0.00465 Eigenvalues --- 0.00733 0.00899 0.01252 0.01302 0.01596 Eigenvalues --- 0.01725 0.02277 0.02465 0.02683 0.03327 Eigenvalues --- 0.03461 0.03670 0.03725 0.03973 0.04053 Eigenvalues --- 0.04080 0.04209 0.04330 0.04376 0.04967 Eigenvalues --- 0.05324 0.05398 0.05610 0.06506 0.06793 Eigenvalues --- 0.06807 0.07272 0.07647 0.08453 0.09216 Eigenvalues --- 0.09354 0.11199 0.11556 0.13139 0.14957 Eigenvalues --- 0.15553 0.16028 0.16795 0.23518 0.28007 Eigenvalues --- 0.31696 0.34573 0.35351 0.36381 0.36898 Eigenvalues --- 0.37493 0.37612 0.37671 0.38053 0.38061 Eigenvalues --- 0.38336 0.39431 0.39816 0.40719 0.42773 Eigenvalues --- 0.43520 0.44381 0.45885 0.49991 0.52023 Eigenvalues --- 0.70957 0.91292 1.29176 1.32111 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D9 D63 1 0.53201 0.49992 0.21212 0.18573 -0.17300 D3 D27 A24 D52 D24 1 0.16651 -0.15925 -0.15290 0.15230 -0.14905 RFO step: Lambda0=8.330800672D-06 Lambda=-4.12084958D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04849662 RMS(Int)= 0.00135144 Iteration 2 RMS(Cart)= 0.00163927 RMS(Int)= 0.00030962 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00030962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72207 -0.00057 0.00000 -0.00559 -0.00549 2.71658 R2 2.99940 -0.00030 0.00000 0.00181 0.00178 3.00119 R3 2.12681 0.00006 0.00000 -0.00063 -0.00063 2.12618 R4 2.11257 -0.00008 0.00000 0.00156 0.00156 2.11413 R5 2.73107 -0.00148 0.00000 -0.00881 -0.00871 2.72236 R6 2.99043 -0.00067 0.00000 0.00222 0.00213 2.99256 R7 2.11969 0.00001 0.00000 -0.00100 -0.00100 2.11869 R8 2.12513 -0.00009 0.00000 0.00068 0.00068 2.12581 R9 5.06896 -0.00023 0.00000 0.01978 0.01956 5.08852 R10 2.72545 -0.00105 0.00000 -0.00473 -0.00491 2.72054 R11 2.72737 -0.00083 0.00000 -0.00523 -0.00535 2.72202 R12 2.06876 0.00025 0.00000 0.00206 0.00206 2.07082 R13 5.02757 -0.00034 0.00000 0.01795 0.01822 5.04579 R14 2.06929 0.00015 0.00000 0.00187 0.00187 2.07116 R15 2.57003 -0.00087 0.00000 -0.00421 -0.00412 2.56591 R16 2.82018 0.00013 0.00000 0.00243 0.00242 2.82260 R17 2.05907 -0.00013 0.00000 0.00001 0.00001 2.05908 R18 2.81924 0.00000 0.00000 0.00126 0.00126 2.82049 R19 2.05904 -0.00004 0.00000 0.00026 0.00026 2.05930 R20 2.12661 -0.00002 0.00000 -0.00096 -0.00096 2.12565 R21 2.11363 -0.00003 0.00000 0.00183 0.00183 2.11547 R22 2.11584 0.00005 0.00000 -0.00006 -0.00006 2.11577 R23 2.12511 -0.00002 0.00000 0.00072 0.00072 2.12583 R24 2.66403 -0.00002 0.00000 -0.00008 -0.00005 2.66398 R25 2.30341 -0.00007 0.00000 -0.00039 -0.00039 2.30302 R26 2.66519 0.00005 0.00000 0.00035 0.00038 2.66557 R27 2.30293 0.00000 0.00000 -0.00019 -0.00019 2.30274 A1 1.95352 -0.00014 0.00000 0.00340 0.00197 1.95549 A2 1.92647 -0.00013 0.00000 0.00282 0.00311 1.92959 A3 1.96723 0.00018 0.00000 -0.00353 -0.00314 1.96409 A4 1.80973 0.00045 0.00000 0.01084 0.01120 1.82093 A5 1.90466 -0.00018 0.00000 -0.00556 -0.00505 1.89961 A6 1.89495 -0.00016 0.00000 -0.00722 -0.00740 1.88755 A7 1.95793 0.00021 0.00000 0.00417 0.00297 1.96089 A8 1.94100 -0.00007 0.00000 0.00463 0.00488 1.94589 A9 1.94325 -0.00014 0.00000 -0.00506 -0.00468 1.93858 A10 1.92062 0.00010 0.00000 -0.00104 -0.00060 1.92002 A11 1.81384 -0.00014 0.00000 -0.00453 -0.00423 1.80961 A12 1.88191 0.00004 0.00000 0.00110 0.00093 1.88284 A13 1.97054 -0.00029 0.00000 -0.03812 -0.03835 1.93219 A14 1.63023 0.00036 0.00000 0.04827 0.04831 1.67854 A15 1.07410 -0.00008 0.00000 -0.02004 -0.01962 1.05447 A16 2.06913 -0.00013 0.00000 0.00223 0.00227 2.07141 A17 2.09627 -0.00004 0.00000 -0.00149 -0.00206 2.09421 A18 2.11655 0.00016 0.00000 -0.00095 -0.00045 2.11610 A19 2.07314 -0.00008 0.00000 0.00826 0.00789 2.08103 A20 1.74561 0.00045 0.00000 0.00687 0.00687 1.75248 A21 2.11159 0.00044 0.00000 0.00979 0.00984 2.12143 A22 1.84550 -0.00034 0.00000 -0.00187 -0.00202 1.84348 A23 2.09812 -0.00036 0.00000 -0.01862 -0.01855 2.07957 A24 1.09491 -0.00011 0.00000 -0.02808 -0.02806 1.06685 A25 1.83828 -0.00003 0.00000 -0.00046 -0.00060 1.83768 A26 1.59163 -0.00016 0.00000 -0.01055 -0.01046 1.58117 A27 1.38358 0.00014 0.00000 0.01051 0.01061 1.39419 A28 1.88073 0.00020 0.00000 0.00159 0.00160 1.88233 A29 2.26295 -0.00018 0.00000 -0.00851 -0.00858 2.25437 A30 2.13620 -0.00002 0.00000 0.00687 0.00694 2.14314 A31 1.80390 0.00000 0.00000 -0.00162 -0.00204 1.80186 A32 1.63754 -0.00016 0.00000 -0.02127 -0.02112 1.61641 A33 1.38084 0.00012 0.00000 0.01559 0.01578 1.39662 A34 1.88295 0.00009 0.00000 0.00072 0.00070 1.88366 A35 2.26287 -0.00010 0.00000 -0.00208 -0.00218 2.26070 A36 2.13354 0.00001 0.00000 0.00174 0.00185 2.13539 A37 1.94789 -0.00002 0.00000 0.00588 0.00439 1.95228 A38 1.82139 0.00021 0.00000 0.00305 0.00346 1.82486 A39 1.90173 -0.00010 0.00000 -0.00390 -0.00340 1.89833 A40 1.92651 -0.00002 0.00000 0.00487 0.00509 1.93160 A41 1.96750 -0.00002 0.00000 -0.00643 -0.00590 1.96160 A42 1.89239 -0.00004 0.00000 -0.00302 -0.00323 1.88916 A43 1.95286 0.00002 0.00000 0.00631 0.00469 1.95755 A44 1.91969 -0.00001 0.00000 -0.00471 -0.00424 1.91545 A45 1.80781 0.00019 0.00000 0.00383 0.00440 1.81220 A46 1.94938 0.00013 0.00000 0.00446 0.00497 1.95435 A47 1.94576 -0.00025 0.00000 -0.00819 -0.00784 1.93792 A48 1.88220 -0.00008 0.00000 -0.00220 -0.00244 1.87976 A49 1.89352 -0.00018 0.00000 -0.00245 -0.00248 1.89104 A50 2.35316 0.00009 0.00000 0.00118 0.00120 2.35436 A51 2.03647 0.00009 0.00000 0.00129 0.00130 2.03777 A52 1.87514 -0.00004 0.00000 0.00185 0.00185 1.87699 A53 1.89229 -0.00007 0.00000 -0.00152 -0.00155 1.89075 A54 2.35408 0.00000 0.00000 0.00060 0.00061 2.35469 A55 2.03680 0.00007 0.00000 0.00094 0.00095 2.03775 D1 0.91588 0.00002 0.00000 -0.04288 -0.04310 0.87277 D2 -1.07881 0.00017 0.00000 -0.04893 -0.04892 -1.12774 D3 -2.19780 0.00008 0.00000 -0.01913 -0.01899 -2.21679 D4 -1.09024 -0.00037 0.00000 -0.06001 -0.06009 -1.15034 D5 -3.08493 -0.00023 0.00000 -0.06605 -0.06591 3.13234 D6 2.07927 -0.00031 0.00000 -0.03625 -0.03598 2.04329 D7 3.07080 -0.00019 0.00000 -0.05031 -0.05064 3.02016 D8 1.07611 -0.00004 0.00000 -0.05635 -0.05646 1.01965 D9 -0.04288 -0.00013 0.00000 -0.02655 -0.02653 -0.06940 D10 -0.25580 -0.00005 0.00000 0.09134 0.09132 -0.16448 D11 1.92154 0.00013 0.00000 0.09818 0.09801 2.01955 D12 -2.35378 0.00013 0.00000 0.09556 0.09560 -2.25818 D13 1.82070 -0.00001 0.00000 0.10285 0.10280 1.92350 D14 -2.28514 0.00017 0.00000 0.10969 0.10949 -2.17565 D15 -0.27728 0.00017 0.00000 0.10707 0.10709 -0.17020 D16 -2.44557 -0.00004 0.00000 0.09759 0.09770 -2.34787 D17 -0.26823 0.00013 0.00000 0.10443 0.10439 -0.16385 D18 1.73963 0.00013 0.00000 0.10182 0.10198 1.84161 D19 -0.63188 -0.00002 0.00000 -0.05111 -0.05098 -0.68286 D20 1.30825 0.00026 0.00000 -0.03957 -0.03967 1.26858 D21 2.48202 -0.00006 0.00000 -0.07422 -0.07405 2.40796 D22 -2.79134 -0.00025 0.00000 -0.05630 -0.05610 -2.84744 D23 -0.85121 0.00003 0.00000 -0.04476 -0.04479 -0.89600 D24 0.32255 -0.00029 0.00000 -0.07940 -0.07917 0.24338 D25 1.39264 -0.00015 0.00000 -0.05741 -0.05741 1.33523 D26 -2.95042 0.00013 0.00000 -0.04587 -0.04610 -2.99652 D27 -1.77665 -0.00020 0.00000 -0.08051 -0.08048 -1.85714 D28 -0.27854 -0.00014 0.00000 0.08419 0.08439 -0.19416 D29 1.80209 -0.00005 0.00000 0.09484 0.09486 1.89695 D30 -2.46255 -0.00003 0.00000 0.09115 0.09136 -2.37119 D31 1.89227 -0.00001 0.00000 0.09243 0.09245 1.98472 D32 -2.31028 0.00008 0.00000 0.10308 0.10292 -2.20736 D33 -0.29173 0.00010 0.00000 0.09939 0.09942 -0.19231 D34 -2.37985 0.00000 0.00000 0.09088 0.09106 -2.28879 D35 -0.29922 0.00009 0.00000 0.10153 0.10153 -0.19769 D36 1.71933 0.00011 0.00000 0.09784 0.09803 1.81736 D37 1.04133 -0.00003 0.00000 0.01434 0.01369 1.05503 D38 -0.86812 -0.00008 0.00000 0.01969 0.01896 -0.84916 D39 -2.99945 -0.00011 0.00000 0.01464 0.01401 -2.98545 D40 -1.10577 0.00002 0.00000 -0.00122 -0.00075 -1.10652 D41 -3.01523 -0.00003 0.00000 0.00414 0.00452 -3.01071 D42 1.13663 -0.00006 0.00000 -0.00092 -0.00043 1.13620 D43 3.01320 0.00003 0.00000 0.02363 0.02400 3.03721 D44 1.10375 -0.00002 0.00000 0.02899 0.02927 1.13302 D45 -1.02759 -0.00006 0.00000 0.02393 0.02432 -1.00327 D46 -0.93681 -0.00007 0.00000 -0.07511 -0.07484 -1.01165 D47 -2.95396 -0.00031 0.00000 -0.08540 -0.08497 -3.03893 D48 1.21016 -0.00023 0.00000 -0.08057 -0.08038 1.12978 D49 0.94215 0.00011 0.00000 -0.03814 -0.03838 0.90376 D50 -1.07500 -0.00012 0.00000 -0.04843 -0.04852 -1.12351 D51 3.08912 -0.00005 0.00000 -0.04359 -0.04393 3.04519 D52 -2.14683 0.00016 0.00000 -0.03359 -0.03366 -2.18050 D53 2.11921 -0.00007 0.00000 -0.04388 -0.04380 2.07541 D54 0.00014 0.00000 0.00000 -0.03905 -0.03921 -0.03907 D55 1.40976 -0.00014 0.00000 -0.06848 -0.06843 1.34133 D56 -0.75100 -0.00025 0.00000 -0.07036 -0.07014 -0.82114 D57 -2.85805 -0.00005 0.00000 -0.06493 -0.06499 -2.92304 D58 -0.65741 0.00001 0.00000 -0.05517 -0.05519 -0.71260 D59 -2.81817 -0.00009 0.00000 -0.05705 -0.05690 -2.87507 D60 1.35797 0.00011 0.00000 -0.05163 -0.05176 1.30621 D61 2.43094 -0.00004 0.00000 -0.05978 -0.06003 2.37091 D62 0.27018 -0.00014 0.00000 -0.06167 -0.06174 0.20844 D63 -1.83687 0.00005 0.00000 -0.05624 -0.05659 -1.89346 D64 1.14440 -0.00013 0.00000 -0.00860 -0.00889 1.13551 D65 3.04306 0.00003 0.00000 -0.01012 -0.01037 3.03269 D66 -1.09716 0.00003 0.00000 -0.00188 -0.00217 -1.09933 D67 -1.01808 -0.00011 0.00000 -0.02019 -0.02005 -1.03813 D68 0.88059 0.00005 0.00000 -0.02171 -0.02153 0.85906 D69 3.02355 0.00005 0.00000 -0.01347 -0.01333 3.01023 D70 -3.04773 0.00016 0.00000 0.00164 0.00163 -3.04611 D71 -1.14907 0.00032 0.00000 0.00012 0.00015 -1.14892 D72 0.99389 0.00032 0.00000 0.00837 0.00835 1.00225 D73 -0.03855 0.00005 0.00000 0.01249 0.01248 -0.02608 D74 1.68144 -0.00010 0.00000 -0.01106 -0.01105 1.67039 D75 -1.55404 -0.00009 0.00000 -0.00625 -0.00614 -1.56019 D76 -1.72003 0.00017 0.00000 0.02372 0.02364 -1.69639 D77 -0.00004 0.00003 0.00000 0.00016 0.00012 0.00008 D78 3.04767 0.00003 0.00000 0.00497 0.00503 3.05269 D79 1.50874 0.00017 0.00000 0.02386 0.02377 1.53251 D80 -3.05445 0.00002 0.00000 0.00030 0.00024 -3.05421 D81 -0.00674 0.00003 0.00000 0.00511 0.00515 -0.00159 D82 -1.86844 0.00010 0.00000 0.01059 0.01070 -1.85774 D83 1.26529 0.00011 0.00000 0.01367 0.01376 1.27905 D84 -0.00940 0.00004 0.00000 0.00670 0.00669 -0.00271 D85 3.12433 0.00005 0.00000 0.00977 0.00975 3.13408 D86 3.05272 0.00003 0.00000 0.00566 0.00566 3.05838 D87 -0.09674 0.00004 0.00000 0.00874 0.00872 -0.08802 D88 1.84830 -0.00012 0.00000 -0.01608 -0.01634 1.83195 D89 -1.28912 -0.00010 0.00000 -0.02116 -0.02138 -1.31050 D90 0.00946 -0.00008 0.00000 -0.00696 -0.00689 0.00257 D91 -3.12796 -0.00006 0.00000 -0.01204 -0.01193 -3.13989 D92 -3.04669 -0.00008 0.00000 -0.01110 -0.01111 -3.05780 D93 0.09908 -0.00006 0.00000 -0.01618 -0.01615 0.08293 D94 0.01517 -0.00009 0.00000 -0.01094 -0.01089 0.00428 D95 -3.12018 -0.00010 0.00000 -0.01338 -0.01332 -3.13350 D96 -0.01518 0.00011 0.00000 0.01102 0.01095 -0.00423 D97 3.12310 0.00009 0.00000 0.01504 0.01495 3.13805 Item Value Threshold Converged? Maximum Force 0.001482 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.266628 0.001800 NO RMS Displacement 0.048471 0.001200 NO Predicted change in Energy=-2.638477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.469620 -0.541079 2.399251 2 6 0 2.863929 -0.934251 -0.020397 3 6 0 2.471475 1.400116 0.800945 4 6 0 2.131048 -1.230348 1.183999 5 6 0 -0.336693 -0.297663 0.771824 6 6 0 -0.183237 1.031593 0.541166 7 6 0 3.191892 0.608539 -0.161857 8 6 0 2.543649 1.031704 2.191595 9 6 0 -0.393522 -0.988371 -0.551317 10 8 0 -0.271537 -0.016296 -1.564969 11 6 0 -0.136517 1.239098 -0.936141 12 8 0 -0.014357 2.207631 -1.665462 13 8 0 -0.511728 -2.146197 -0.912855 14 1 0 3.503314 -0.825948 2.740182 15 1 0 1.754986 -0.762418 3.231058 16 1 0 2.319992 -1.295946 -0.931615 17 1 0 3.877689 -1.421680 -0.007142 18 1 0 1.840332 2.230549 0.464967 19 1 0 1.297273 -1.940401 1.140659 20 1 0 -0.484646 -0.819561 1.716812 21 1 0 -0.176002 1.861731 1.247096 22 1 0 4.300392 0.679356 0.015588 23 1 0 2.984687 0.925667 -1.215270 24 1 0 1.747077 1.531418 2.799302 25 1 0 3.538846 1.314727 2.633151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482893 0.000000 3 C 2.514523 2.505572 0.000000 4 C 1.437553 1.440611 2.679919 0.000000 5 C 3.253177 3.358101 3.281632 2.670119 0.000000 6 C 3.600476 3.669485 2.692730 3.299323 1.357820 7 C 2.898719 1.583595 1.439647 2.513609 3.760835 8 C 1.588159 2.976654 1.440432 2.510452 3.475533 9 C 4.135638 3.300878 3.967580 3.073000 1.493657 10 O 4.848131 3.613792 3.889459 3.847488 2.354573 11 C 4.591930 3.816373 3.137677 3.966738 2.306264 12 O 5.499767 4.567515 3.593690 4.953978 3.510095 13 O 4.736548 3.695992 4.940946 3.495689 2.507162 14 H 1.125126 2.835726 3.127410 2.113849 4.347318 15 H 1.118748 3.439657 3.330970 2.133268 3.261740 16 H 3.418607 1.121163 3.208342 2.125047 3.310023 17 H 2.923840 1.124932 3.254685 2.122776 4.430713 18 H 3.437932 3.361441 1.095829 3.546735 3.350441 19 H 2.217330 2.194266 3.557136 1.096009 2.346161 20 H 3.044825 3.774123 3.808468 2.700831 1.089619 21 H 3.755033 4.320328 2.724202 3.858421 2.216909 22 H 3.243923 2.160659 2.116889 3.117405 4.798856 23 H 3.934640 2.213955 2.133919 3.336704 4.059143 24 H 2.230999 3.908655 2.129653 3.222420 3.434866 25 H 2.154523 3.543266 2.122157 3.249514 4.591747 6 7 8 9 10 6 C 0.000000 7 C 3.473430 0.000000 8 C 3.187447 2.477504 0.000000 9 C 2.306078 3.944236 4.497915 0.000000 10 O 2.354076 3.788731 4.809922 1.409716 0.000000 11 C 1.492541 3.474971 4.124201 2.275029 1.410556 12 O 2.506151 3.885609 4.775258 3.405806 2.241003 13 O 3.510048 4.676470 5.391845 1.218706 2.240407 14 H 4.677263 3.252164 2.161661 5.103497 5.782678 15 H 3.769709 3.931425 2.218411 4.355859 5.259788 16 H 3.721919 2.231546 3.901591 2.757243 2.958829 17 H 4.776014 2.148498 3.554321 4.327485 4.649516 18 H 2.353324 2.202393 2.216558 4.047763 3.691740 19 H 3.374026 3.432671 3.389886 2.574477 3.672025 20 H 2.213540 4.368730 3.580945 2.276227 3.385370 21 H 1.089733 3.859838 2.996251 3.377082 3.382872 22 H 4.528050 1.124844 2.818742 5.013534 4.887190 23 H 3.623814 1.119456 3.436930 3.939120 3.407723 24 H 3.012493 3.421645 1.119619 4.707245 5.051444 25 H 4.279073 2.903644 1.124941 5.559552 5.823646 11 12 13 14 15 11 C 0.000000 12 O 1.218560 0.000000 13 O 3.406105 4.446304 0.000000 14 H 5.570290 6.402055 5.586439 0.000000 15 H 4.994938 5.993970 4.921875 1.817044 0.000000 16 H 3.530001 4.273497 2.956673 3.886288 4.234587 17 H 4.904755 5.574042 4.540068 2.835990 3.927649 18 H 2.618016 2.824735 5.156208 4.157437 4.076322 19 H 4.059319 5.176955 2.744405 2.943993 2.442726 20 H 3.376008 4.563424 2.945479 4.117178 2.704100 21 H 2.270629 2.937477 4.565259 4.794819 3.814574 22 H 4.572227 4.876332 5.657054 3.213205 4.347075 23 H 3.149295 3.292471 4.663981 4.356917 4.912395 24 H 4.193675 4.847064 5.692729 2.940245 2.334130 25 H 5.123852 5.648062 6.399946 2.143644 2.802531 16 17 18 19 20 16 H 0.000000 17 H 1.815730 0.000000 18 H 3.823176 4.208620 0.000000 19 H 2.399083 2.871422 4.260082 0.000000 20 H 3.886785 4.729115 4.034329 2.182537 0.000000 21 H 4.576865 5.365287 2.193937 4.078979 2.739565 22 H 2.953133 2.143256 2.942793 4.140971 5.295045 23 H 2.336202 2.786945 2.415669 4.075796 4.866127 24 H 4.716138 4.597436 2.438565 3.873880 3.417525 25 H 4.583532 3.817575 2.902534 4.224694 4.645788 21 22 23 24 25 21 H 0.000000 22 H 4.790900 0.000000 23 H 4.114537 1.818450 0.000000 24 H 2.493328 3.872272 4.244455 0.000000 25 H 4.002556 2.799158 3.907531 1.812456 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.442204 -0.795121 0.721324 2 6 0 1.218293 -0.768821 -1.438794 3 6 0 1.430481 1.348936 -0.116685 4 6 0 1.412424 -1.330903 -0.126644 5 6 0 -0.761262 -0.660520 1.271645 6 6 0 -0.789977 0.696946 1.260002 7 6 0 1.380890 0.806369 -1.449256 8 6 0 2.366176 0.787902 0.823825 9 6 0 -1.640982 -1.146559 0.166714 10 8 0 -2.188683 -0.025876 -0.490090 11 6 0 -1.688140 1.127910 0.148584 12 8 0 -2.055922 2.202484 -0.292908 13 8 0 -1.959623 -2.242657 -0.260229 14 1 0 3.458984 -0.997387 0.284111 15 1 0 2.414789 -1.225713 1.753523 16 1 0 0.221214 -1.054401 -1.864571 17 1 0 2.012711 -1.123086 -2.152143 18 1 0 0.727980 2.135544 0.180940 19 1 0 0.740009 -2.124350 0.219094 20 1 0 -0.277690 -1.332564 1.980012 21 1 0 -0.339119 1.406186 1.953704 22 1 0 2.351783 0.986793 -1.987854 23 1 0 0.553881 1.249747 -2.059710 24 1 0 2.132631 1.088013 1.876886 25 1 0 3.416003 1.122784 0.597534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1549729 0.7219583 0.5914295 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.7341282055 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002594 -0.004081 -0.001693 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.686704496661E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 -0.000166693 0.000357888 0.001500773 2 6 0.001978421 0.000055415 -0.000602703 3 6 -0.000191797 0.000838260 -0.000111025 4 6 -0.001576641 -0.001291491 -0.001118082 5 6 -0.000835204 -0.000760501 -0.000045226 6 6 -0.000099575 0.001199176 -0.000486649 7 6 0.000016682 0.000282985 -0.001466376 8 6 0.000102958 0.000202289 0.000826639 9 6 0.000075012 0.000508186 0.000832094 10 8 -0.000063536 0.000027108 -0.000436129 11 6 -0.000149118 -0.000236906 0.000339191 12 8 0.000040014 -0.000203214 0.000041392 13 8 -0.000020191 0.000140080 -0.000008835 14 1 0.000108434 0.000501292 0.000017972 15 1 -0.000057605 -0.000168669 -0.000060382 16 1 -0.000008661 0.000125988 -0.000141394 17 1 0.000107199 -0.000077755 -0.000109587 18 1 0.000171039 -0.000236529 0.000162467 19 1 0.000144772 -0.000188756 0.001108579 20 1 -0.000022167 -0.000508446 -0.000246566 21 1 0.000214534 -0.000034081 0.000002399 22 1 0.000004971 -0.000169611 0.000126235 23 1 0.000121302 0.000058902 -0.000002433 24 1 -0.000030576 -0.000043933 -0.000095359 25 1 0.000136427 -0.000377679 -0.000026995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001978421 RMS 0.000548296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001997598 RMS 0.000287993 Search for a saddle point. Step number 81 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 47 49 50 51 55 56 67 71 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01426 0.00031 0.00121 0.00295 0.00422 Eigenvalues --- 0.00758 0.00951 0.01285 0.01319 0.01564 Eigenvalues --- 0.01703 0.02267 0.02437 0.02681 0.03334 Eigenvalues --- 0.03449 0.03674 0.03719 0.03971 0.04046 Eigenvalues --- 0.04085 0.04210 0.04326 0.04363 0.04971 Eigenvalues --- 0.05290 0.05358 0.05609 0.06468 0.06780 Eigenvalues --- 0.06788 0.07277 0.07647 0.08454 0.09214 Eigenvalues --- 0.09348 0.11198 0.11598 0.13167 0.15088 Eigenvalues --- 0.15529 0.16077 0.16735 0.23534 0.28058 Eigenvalues --- 0.31705 0.34784 0.35408 0.36379 0.36908 Eigenvalues --- 0.37498 0.37604 0.37671 0.38053 0.38060 Eigenvalues --- 0.38336 0.39458 0.39800 0.40724 0.42778 Eigenvalues --- 0.43576 0.44571 0.45883 0.49963 0.52105 Eigenvalues --- 0.70942 0.91280 1.29173 1.32113 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D63 D9 1 0.53380 0.48395 0.20636 -0.18342 0.17925 D27 D3 D52 A24 D24 1 -0.16203 0.15790 0.15159 -0.15075 -0.15040 RFO step: Lambda0=9.290153434D-06 Lambda=-2.45285810D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04482029 RMS(Int)= 0.00097601 Iteration 2 RMS(Cart)= 0.00123874 RMS(Int)= 0.00025866 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00025866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71658 0.00142 0.00000 0.00783 0.00776 2.72434 R2 3.00119 0.00002 0.00000 -0.00286 -0.00291 2.99827 R3 2.12618 -0.00002 0.00000 -0.00002 -0.00002 2.12616 R4 2.11413 0.00003 0.00000 0.00043 0.00043 2.11456 R5 2.72236 0.00200 0.00000 0.00406 0.00401 2.72637 R6 2.99256 0.00037 0.00000 -0.00232 -0.00231 2.99025 R7 2.11869 0.00008 0.00000 -0.00029 -0.00029 2.11840 R8 2.12581 0.00013 0.00000 0.00040 0.00040 2.12621 R9 5.08852 0.00038 0.00000 -0.01465 -0.01454 5.07398 R10 2.72054 0.00104 0.00000 0.00289 0.00296 2.72350 R11 2.72202 0.00092 0.00000 0.00233 0.00236 2.72439 R12 2.07082 -0.00033 0.00000 -0.00091 -0.00091 2.06990 R13 5.04579 0.00057 0.00000 0.00120 0.00111 5.04691 R14 2.07116 -0.00003 0.00000 -0.00073 -0.00073 2.07043 R15 2.56591 0.00107 0.00000 0.00295 0.00293 2.56884 R16 2.82260 -0.00074 0.00000 -0.00373 -0.00377 2.81884 R17 2.05908 0.00003 0.00000 -0.00030 -0.00030 2.05878 R18 2.82049 -0.00027 0.00000 -0.00138 -0.00138 2.81911 R19 2.05930 -0.00002 0.00000 -0.00046 -0.00046 2.05883 R20 2.12565 0.00001 0.00000 0.00078 0.00078 2.12643 R21 2.11547 0.00000 0.00000 -0.00019 -0.00019 2.11527 R22 2.11577 -0.00005 0.00000 -0.00080 -0.00080 2.11498 R23 2.12583 0.00002 0.00000 0.00047 0.00047 2.12630 R24 2.66398 0.00014 0.00000 0.00109 0.00113 2.66511 R25 2.30302 -0.00013 0.00000 0.00003 0.00003 2.30305 R26 2.66557 -0.00003 0.00000 -0.00077 -0.00071 2.66485 R27 2.30274 -0.00018 0.00000 0.00028 0.00028 2.30302 A1 1.95549 -0.00005 0.00000 0.00563 0.00439 1.95988 A2 1.92959 0.00030 0.00000 0.00238 0.00266 1.93225 A3 1.96409 -0.00014 0.00000 -0.00686 -0.00650 1.95759 A4 1.82093 -0.00043 0.00000 -0.00533 -0.00495 1.81598 A5 1.89961 0.00026 0.00000 0.00593 0.00636 1.90597 A6 1.88755 0.00004 0.00000 -0.00175 -0.00193 1.88562 A7 1.96089 -0.00005 0.00000 0.00553 0.00425 1.96515 A8 1.94589 0.00002 0.00000 -0.00026 0.00016 1.94605 A9 1.93858 0.00015 0.00000 -0.00273 -0.00248 1.93610 A10 1.92002 -0.00014 0.00000 -0.00683 -0.00644 1.91358 A11 1.80961 0.00006 0.00000 0.00447 0.00490 1.81451 A12 1.88284 -0.00003 0.00000 -0.00017 -0.00036 1.88248 A13 1.93219 0.00033 0.00000 0.00500 0.00491 1.93710 A14 1.67854 -0.00040 0.00000 -0.00781 -0.00784 1.67070 A15 1.05447 0.00005 0.00000 0.01204 0.01216 1.06663 A16 2.07141 0.00018 0.00000 0.00189 0.00161 2.07301 A17 2.09421 0.00000 0.00000 -0.00133 -0.00126 2.09296 A18 2.11610 -0.00018 0.00000 -0.00001 0.00014 2.11625 A19 2.08103 -0.00017 0.00000 -0.00157 -0.00164 2.07939 A20 1.75248 -0.00042 0.00000 -0.03226 -0.03226 1.72022 A21 2.12143 -0.00041 0.00000 -0.01241 -0.01215 2.10928 A22 1.84348 0.00040 0.00000 0.03830 0.03810 1.88159 A23 2.07957 0.00059 0.00000 0.01493 0.01454 2.09411 A24 1.06685 0.00017 0.00000 0.01344 0.01334 1.08019 A25 1.83768 -0.00016 0.00000 -0.01610 -0.01652 1.82116 A26 1.58117 0.00018 0.00000 0.02414 0.02432 1.60550 A27 1.39419 -0.00005 0.00000 -0.00836 -0.00796 1.38623 A28 1.88233 -0.00016 0.00000 -0.00035 -0.00027 1.88206 A29 2.25437 0.00030 0.00000 0.00983 0.00969 2.26406 A30 2.14314 -0.00014 0.00000 -0.00937 -0.00931 2.13383 A31 1.80186 0.00016 0.00000 0.01802 0.01765 1.81951 A32 1.61641 0.00014 0.00000 -0.01025 -0.00999 1.60643 A33 1.39662 -0.00021 0.00000 -0.01041 -0.01028 1.38634 A34 1.88366 -0.00019 0.00000 -0.00148 -0.00151 1.88215 A35 2.26070 0.00006 0.00000 -0.00210 -0.00201 2.25868 A36 2.13539 0.00012 0.00000 0.00391 0.00385 2.13924 A37 1.95228 -0.00002 0.00000 0.00461 0.00346 1.95574 A38 1.82486 -0.00013 0.00000 -0.00294 -0.00263 1.82222 A39 1.89833 0.00008 0.00000 0.00520 0.00562 1.90396 A40 1.93160 -0.00007 0.00000 -0.00513 -0.00483 1.92677 A41 1.96160 0.00012 0.00000 -0.00030 -0.00003 1.96157 A42 1.88916 0.00001 0.00000 -0.00167 -0.00184 1.88732 A43 1.95755 0.00021 0.00000 0.00296 0.00185 1.95940 A44 1.91545 -0.00003 0.00000 -0.00226 -0.00190 1.91355 A45 1.81220 -0.00029 0.00000 -0.00122 -0.00086 1.81134 A46 1.95435 -0.00013 0.00000 0.00117 0.00149 1.95584 A47 1.93792 0.00010 0.00000 -0.00424 -0.00396 1.93395 A48 1.87976 0.00013 0.00000 0.00342 0.00325 1.88301 A49 1.89104 0.00032 0.00000 0.00204 0.00197 1.89301 A50 2.35436 -0.00010 0.00000 0.00006 0.00009 2.35445 A51 2.03777 -0.00022 0.00000 -0.00209 -0.00205 2.03572 A52 1.87699 -0.00015 0.00000 -0.00240 -0.00237 1.87462 A53 1.89075 0.00017 0.00000 0.00219 0.00217 1.89291 A54 2.35469 0.00001 0.00000 -0.00104 -0.00103 2.35366 A55 2.03775 -0.00019 0.00000 -0.00115 -0.00114 2.03661 D1 0.87277 -0.00011 0.00000 -0.04105 -0.04125 0.83153 D2 -1.12774 -0.00024 0.00000 -0.06502 -0.06491 -1.19265 D3 -2.21679 -0.00024 0.00000 -0.06303 -0.06294 -2.27972 D4 -1.15034 0.00026 0.00000 -0.03940 -0.03949 -1.18982 D5 3.13234 0.00014 0.00000 -0.06338 -0.06315 3.06919 D6 2.04329 0.00013 0.00000 -0.06138 -0.06118 1.98211 D7 3.02016 0.00009 0.00000 -0.03413 -0.03444 2.98571 D8 1.01965 -0.00003 0.00000 -0.05811 -0.05811 0.96154 D9 -0.06940 -0.00004 0.00000 -0.05612 -0.05613 -0.12554 D10 -0.16448 0.00003 0.00000 0.08059 0.08065 -0.08383 D11 2.01955 -0.00002 0.00000 0.08257 0.08250 2.10205 D12 -2.25818 -0.00002 0.00000 0.08488 0.08497 -2.17321 D13 1.92350 0.00009 0.00000 0.08314 0.08311 2.00661 D14 -2.17565 0.00005 0.00000 0.08512 0.08496 -2.09070 D15 -0.17020 0.00004 0.00000 0.08744 0.08742 -0.08278 D16 -2.34787 0.00005 0.00000 0.08112 0.08123 -2.26664 D17 -0.16385 0.00001 0.00000 0.08309 0.08308 -0.08076 D18 1.84161 0.00000 0.00000 0.08541 0.08555 1.92716 D19 -0.68286 -0.00005 0.00000 -0.04503 -0.04500 -0.72786 D20 1.26858 -0.00037 0.00000 -0.05915 -0.05941 1.20916 D21 2.40796 0.00005 0.00000 -0.02439 -0.02430 2.38366 D22 -2.84744 0.00016 0.00000 -0.04000 -0.03983 -2.88727 D23 -0.89600 -0.00017 0.00000 -0.05411 -0.05425 -0.95025 D24 0.24338 0.00026 0.00000 -0.01936 -0.01913 0.22425 D25 1.33523 0.00009 0.00000 -0.03774 -0.03780 1.29743 D26 -2.99652 -0.00024 0.00000 -0.05186 -0.05221 -3.04874 D27 -1.85714 0.00019 0.00000 -0.01710 -0.01710 -1.87424 D28 -0.19416 0.00029 0.00000 0.08145 0.08145 -0.11271 D29 1.89695 0.00011 0.00000 0.07594 0.07587 1.97281 D30 -2.37119 0.00010 0.00000 0.07489 0.07496 -2.29623 D31 1.98472 0.00018 0.00000 0.08000 0.07989 2.06461 D32 -2.20736 0.00000 0.00000 0.07448 0.07431 -2.13306 D33 -0.19231 -0.00002 0.00000 0.07344 0.07340 -0.11892 D34 -2.28879 0.00011 0.00000 0.07910 0.07915 -2.20964 D35 -0.19769 -0.00008 0.00000 0.07359 0.07357 -0.12412 D36 1.81736 -0.00009 0.00000 0.07254 0.07266 1.89002 D37 1.05503 0.00008 0.00000 -0.03460 -0.03491 1.02012 D38 -0.84916 0.00021 0.00000 -0.03270 -0.03287 -0.88204 D39 -2.98545 0.00010 0.00000 -0.03912 -0.03938 -3.02483 D40 -1.10652 -0.00005 0.00000 -0.03455 -0.03447 -1.14098 D41 -3.01071 0.00009 0.00000 -0.03265 -0.03243 -3.04314 D42 1.13620 -0.00002 0.00000 -0.03906 -0.03894 1.09726 D43 3.03721 -0.00006 0.00000 -0.03644 -0.03647 3.00074 D44 1.13302 0.00007 0.00000 -0.03453 -0.03443 1.09859 D45 -1.00327 -0.00004 0.00000 -0.04095 -0.04094 -1.04420 D46 -1.01165 0.00001 0.00000 -0.03387 -0.03381 -1.04546 D47 -3.03893 0.00023 0.00000 -0.02982 -0.02961 -3.06854 D48 1.12978 0.00019 0.00000 -0.02384 -0.02384 1.10594 D49 0.90376 -0.00016 0.00000 -0.03920 -0.03942 0.86434 D50 -1.12351 0.00006 0.00000 -0.03515 -0.03522 -1.15874 D51 3.04519 0.00002 0.00000 -0.02917 -0.02944 3.01575 D52 -2.18050 -0.00020 0.00000 -0.05003 -0.05007 -2.23057 D53 2.07541 0.00002 0.00000 -0.04598 -0.04587 2.02954 D54 -0.03907 -0.00002 0.00000 -0.03999 -0.04010 -0.07917 D55 1.34133 0.00014 0.00000 -0.04537 -0.04552 1.29581 D56 -0.82114 0.00013 0.00000 -0.04553 -0.04555 -0.86669 D57 -2.92304 -0.00002 0.00000 -0.04775 -0.04797 -2.97101 D58 -0.71260 -0.00006 0.00000 -0.04693 -0.04684 -0.75944 D59 -2.87507 -0.00007 0.00000 -0.04709 -0.04687 -2.92194 D60 1.30621 -0.00023 0.00000 -0.04932 -0.04928 1.25693 D61 2.37091 -0.00001 0.00000 -0.03601 -0.03608 2.33483 D62 0.20844 -0.00003 0.00000 -0.03617 -0.03612 0.17232 D63 -1.89346 -0.00018 0.00000 -0.03839 -0.03853 -1.93199 D64 1.13551 0.00008 0.00000 -0.01840 -0.01860 1.11691 D65 3.03269 -0.00005 0.00000 -0.01338 -0.01378 3.01891 D66 -1.09933 -0.00022 0.00000 -0.02707 -0.02749 -1.12681 D67 -1.03813 0.00030 0.00000 -0.01753 -0.01689 -1.05502 D68 0.85906 0.00017 0.00000 -0.01251 -0.01207 0.84699 D69 3.01023 0.00000 0.00000 -0.02620 -0.02578 2.98445 D70 -3.04611 -0.00019 0.00000 -0.01698 -0.01703 -3.06314 D71 -1.14892 -0.00032 0.00000 -0.01196 -0.01221 -1.16114 D72 1.00225 -0.00049 0.00000 -0.02565 -0.02592 0.97632 D73 -0.02608 -0.00001 0.00000 0.03086 0.03077 0.00469 D74 1.67039 0.00014 0.00000 0.02571 0.02573 1.69612 D75 -1.56019 0.00012 0.00000 0.03023 0.03030 -1.52988 D76 -1.69639 -0.00011 0.00000 0.01020 0.01009 -1.68629 D77 0.00008 0.00005 0.00000 0.00506 0.00506 0.00514 D78 3.05269 0.00003 0.00000 0.00957 0.00963 3.06232 D79 1.53251 -0.00013 0.00000 0.00938 0.00917 1.54168 D80 -3.05421 0.00003 0.00000 0.00423 0.00413 -3.05007 D81 -0.00159 0.00001 0.00000 0.00875 0.00871 0.00711 D82 -1.85774 0.00007 0.00000 0.00475 0.00501 -1.85273 D83 1.27905 0.00009 0.00000 0.00733 0.00755 1.28660 D84 -0.00271 -0.00005 0.00000 -0.00412 -0.00418 -0.00689 D85 3.13408 -0.00003 0.00000 -0.00154 -0.00164 3.13244 D86 3.05838 -0.00001 0.00000 -0.00223 -0.00222 3.05615 D87 -0.08802 0.00001 0.00000 0.00035 0.00032 -0.08770 D88 1.83195 0.00016 0.00000 0.01095 0.01070 1.84265 D89 -1.31050 0.00015 0.00000 0.01325 0.01305 -1.29746 D90 0.00257 -0.00003 0.00000 -0.00439 -0.00435 -0.00178 D91 -3.13989 -0.00004 0.00000 -0.00209 -0.00199 3.14130 D92 -3.05780 -0.00001 0.00000 -0.00817 -0.00820 -3.06600 D93 0.08293 -0.00001 0.00000 -0.00587 -0.00585 0.07708 D94 0.00428 0.00003 0.00000 0.00129 0.00138 0.00566 D95 -3.13350 0.00002 0.00000 -0.00076 -0.00064 -3.13415 D96 -0.00423 0.00000 0.00000 0.00173 0.00166 -0.00257 D97 3.13805 0.00000 0.00000 -0.00009 -0.00021 3.13784 Item Value Threshold Converged? Maximum Force 0.001998 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.202504 0.001800 NO RMS Displacement 0.044772 0.001200 NO Predicted change in Energy=-1.440793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426443 -0.523811 2.401576 2 6 0 2.913473 -0.946277 -0.000471 3 6 0 2.471555 1.397340 0.777898 4 6 0 2.135949 -1.233024 1.180507 5 6 0 -0.340017 -0.319995 0.769836 6 6 0 -0.178042 1.014955 0.570925 7 6 0 3.185055 0.601215 -0.188642 8 6 0 2.559887 1.040414 2.171903 9 6 0 -0.415612 -0.975362 -0.568013 10 8 0 -0.301766 0.020427 -1.560197 11 6 0 -0.151996 1.257882 -0.900743 12 8 0 -0.033949 2.243879 -1.607230 13 8 0 -0.545342 -2.122766 -0.957775 14 1 0 3.430743 -0.826772 2.808373 15 1 0 1.659631 -0.715434 3.193651 16 1 0 2.427153 -1.358335 -0.922621 17 1 0 3.942332 -1.395061 0.076911 18 1 0 1.841573 2.228413 0.442902 19 1 0 1.318369 -1.960917 1.134398 20 1 0 -0.482304 -0.873486 1.697371 21 1 0 -0.149286 1.824414 1.299575 22 1 0 4.295561 0.710237 -0.043414 23 1 0 2.941427 0.890170 -1.242257 24 1 0 1.799266 1.577946 2.792482 25 1 0 3.577858 1.285916 2.583626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.487067 0.000000 3 C 2.515787 2.508723 0.000000 4 C 1.441659 1.442732 2.682077 0.000000 5 C 3.218294 3.401587 3.294577 2.670707 0.000000 6 C 3.535876 3.705453 2.685036 3.283222 1.359372 7 C 2.924107 1.582371 1.441213 2.517861 3.767418 8 C 1.586618 2.964992 1.441683 2.516170 3.496563 9 C 4.135170 3.377241 3.972017 3.103896 1.491663 10 O 4.840967 3.702030 3.879934 3.876216 2.355081 11 C 4.552811 3.881483 3.117740 3.971260 2.305620 12 O 5.457486 4.630990 3.561322 4.956691 3.509639 13 O 4.761659 3.776765 4.950290 3.543051 2.505350 14 H 1.125117 2.858576 3.160624 2.119311 4.316374 15 H 1.118975 3.439161 3.310423 2.132494 3.166993 16 H 3.427348 1.121008 3.238438 2.126887 3.405846 17 H 2.908790 1.125142 3.232966 2.123016 4.469275 18 H 3.428295 3.379972 1.095346 3.551375 3.370550 19 H 2.213332 2.204944 3.568588 1.095623 2.361307 20 H 3.013135 3.797271 3.837625 2.692891 1.089459 21 H 3.655536 4.329820 2.706168 3.818953 2.217091 22 H 3.315788 2.157789 2.115103 3.152486 4.817814 23 H 3.942343 2.217059 2.135188 3.320622 4.034959 24 H 2.227901 3.926035 2.131465 3.257817 3.502829 25 H 2.152676 3.478743 2.120608 3.223803 4.606358 6 7 8 9 10 6 C 0.000000 7 C 3.472541 0.000000 8 C 3.171756 2.481109 0.000000 9 C 2.305424 3.948964 4.519302 0.000000 10 O 2.355010 3.791622 4.812277 1.410314 0.000000 11 C 1.491810 3.474796 4.103993 2.273231 1.410180 12 O 2.505070 3.882360 4.739004 3.404284 2.240017 13 O 3.509576 4.682681 5.426144 1.218721 2.239535 14 H 4.628332 3.328905 2.156355 5.120205 5.808078 15 H 3.640053 3.937054 2.222034 4.303988 5.194964 16 H 3.827561 2.225529 3.917614 2.890281 3.123217 17 H 4.798927 2.151535 3.497382 4.425352 4.764042 18 H 2.359601 2.202627 2.217377 4.047346 3.671718 19 H 3.378248 3.435036 3.409658 2.622253 3.716370 20 H 2.219834 4.379647 3.625344 2.268654 3.382814 21 H 1.089487 3.850822 2.952157 3.376027 3.384659 22 H 4.525858 1.125256 2.833586 5.031064 4.889979 23 H 3.610303 1.119355 3.438697 3.899298 3.372809 24 H 3.026883 3.429507 1.119198 4.766340 5.077994 25 H 4.269797 2.882460 1.125190 5.567226 5.815859 11 12 13 14 15 11 C 0.000000 12 O 1.218708 0.000000 13 O 3.403932 4.444199 0.000000 14 H 5.562314 6.397697 5.627852 0.000000 15 H 4.892856 5.888481 4.906815 1.815949 0.000000 16 H 3.673837 4.416068 3.069416 3.900009 4.236285 17 H 4.975684 5.647036 4.662547 2.836470 3.922587 18 H 2.592611 2.778644 5.156745 4.177926 4.033108 19 H 4.082210 5.198615 2.806565 2.924140 2.430681 20 H 3.376689 4.565017 2.935043 4.067977 2.617579 21 H 2.272083 2.939178 4.564287 4.703389 3.648361 22 H 4.562422 4.852034 5.682984 3.353058 4.411265 23 H 3.133866 3.289164 4.616955 4.426616 4.888584 24 H 4.189245 4.812651 5.766878 2.905966 2.332387 25 H 5.104256 5.614812 6.415716 2.129697 2.838509 16 17 18 19 20 16 H 0.000000 17 H 1.815538 0.000000 18 H 3.882309 4.204367 0.000000 19 H 2.413262 2.885074 4.278130 0.000000 20 H 3.945171 4.740815 4.073803 2.177582 0.000000 21 H 4.658979 5.348015 2.204682 4.063253 2.747328 22 H 2.922832 2.138114 2.926332 4.169650 5.326022 23 H 2.328609 2.822108 2.416679 4.051112 4.844980 24 H 4.776817 4.561341 2.438324 3.937519 3.523400 25 H 4.539819 3.688374 2.913020 4.212776 4.683309 21 22 23 24 25 21 H 0.000000 22 H 4.775110 0.000000 23 H 4.109286 1.817493 0.000000 24 H 2.467058 3.876431 4.249317 0.000000 25 H 3.978740 2.783494 3.898595 1.814468 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404075 -0.786602 0.783647 2 6 0 1.289094 -0.801842 -1.439434 3 6 0 1.425317 1.339319 -0.139216 4 6 0 1.417030 -1.342564 -0.107996 5 6 0 -0.776741 -0.672559 1.259900 6 6 0 -0.775690 0.686797 1.253335 7 6 0 1.382298 0.777563 -1.465744 8 6 0 2.363348 0.799220 0.813066 9 6 0 -1.668513 -1.134041 0.156798 10 8 0 -2.198886 -0.000109 -0.492732 11 6 0 -1.672489 1.139178 0.150339 12 8 0 -2.021571 2.223089 -0.283858 13 8 0 -2.011331 -2.221088 -0.274578 14 1 0 3.443483 -1.026513 0.425931 15 1 0 2.297979 -1.176937 1.826953 16 1 0 0.334715 -1.131129 -1.926660 17 1 0 2.142674 -1.135110 -2.092335 18 1 0 0.722757 2.131324 0.141709 19 1 0 0.749721 -2.145946 0.223166 20 1 0 -0.309464 -1.365778 1.958485 21 1 0 -0.300290 1.381501 1.944973 22 1 0 2.341291 0.992312 -2.013847 23 1 0 0.534946 1.184192 -2.073693 24 1 0 2.154307 1.150854 1.854824 25 1 0 3.415809 1.099289 0.551656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1509599 0.7186442 0.5898933 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.2313540599 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002697 0.003468 0.003572 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.694599432262E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 -0.000385534 -0.000614519 -0.001077399 2 6 -0.000622828 -0.000733327 0.000334824 3 6 -0.000174784 -0.000249954 0.000419847 4 6 0.000971895 0.000840833 0.001002032 5 6 0.000460861 0.000289538 0.000157366 6 6 -0.000151553 -0.000758455 0.000393973 7 6 0.000019453 0.000179009 0.000497005 8 6 0.000236313 0.000142030 -0.000579014 9 6 -0.000200253 -0.000303782 -0.000800773 10 8 -0.000134375 0.000006741 0.000399754 11 6 0.000178310 0.000304783 -0.000338718 12 8 0.000007516 0.000125737 -0.000029497 13 8 0.000072418 -0.000163569 0.000072543 14 1 -0.000004546 -0.000039830 -0.000141514 15 1 0.000003562 0.000007485 -0.000017749 16 1 0.000090550 -0.000013471 0.000032519 17 1 -0.000075226 0.000040417 0.000165671 18 1 -0.000018451 0.000071595 0.000058243 19 1 -0.000056418 0.000289355 -0.000619747 20 1 0.000005261 0.000310692 0.000289862 21 1 -0.000088770 0.000192791 -0.000106765 22 1 0.000065746 -0.000088752 -0.000136364 23 1 -0.000127097 0.000070923 0.000063964 24 1 -0.000037504 -0.000066056 -0.000029647 25 1 -0.000034549 0.000159785 -0.000010414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077399 RMS 0.000356511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262515 RMS 0.000168776 Search for a saddle point. Step number 82 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 46 47 49 50 51 52 55 56 67 68 71 72 75 76 77 78 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01375 0.00018 0.00133 0.00271 0.00457 Eigenvalues --- 0.00747 0.00946 0.01245 0.01301 0.01562 Eigenvalues --- 0.01684 0.02251 0.02429 0.02684 0.03349 Eigenvalues --- 0.03471 0.03678 0.03723 0.03975 0.04037 Eigenvalues --- 0.04089 0.04208 0.04342 0.04360 0.04981 Eigenvalues --- 0.05307 0.05371 0.05617 0.06469 0.06751 Eigenvalues --- 0.06786 0.07282 0.07654 0.08458 0.09213 Eigenvalues --- 0.09361 0.11198 0.11644 0.13215 0.15181 Eigenvalues --- 0.15546 0.16125 0.16790 0.23594 0.28108 Eigenvalues --- 0.31722 0.34960 0.35471 0.36398 0.36931 Eigenvalues --- 0.37505 0.37603 0.37673 0.38053 0.38062 Eigenvalues --- 0.38337 0.39480 0.39812 0.40733 0.42797 Eigenvalues --- 0.43628 0.44722 0.45906 0.49962 0.52205 Eigenvalues --- 0.70957 0.91382 1.29173 1.32116 Eigenvectors required to have negative eigenvalues: R9 R13 D6 D63 D9 1 0.54365 0.48674 0.19789 -0.18967 0.17122 D27 D62 D52 A15 A24 1 -0.15697 -0.15679 0.15390 -0.15314 -0.15071 RFO step: Lambda0=1.386178245D-06 Lambda=-8.51294930D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02849866 RMS(Int)= 0.00049734 Iteration 2 RMS(Cart)= 0.00061209 RMS(Int)= 0.00013873 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00013873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72434 -0.00126 0.00000 -0.00219 -0.00226 2.72208 R2 2.99827 0.00006 0.00000 0.00216 0.00208 3.00035 R3 2.12616 -0.00004 0.00000 -0.00007 -0.00007 2.12609 R4 2.11456 -0.00002 0.00000 0.00019 0.00019 2.11475 R5 2.72637 -0.00092 0.00000 -0.00214 -0.00219 2.72417 R6 2.99025 0.00018 0.00000 -0.00046 -0.00041 2.98983 R7 2.11840 -0.00006 0.00000 -0.00150 -0.00150 2.11690 R8 2.12621 -0.00007 0.00000 0.00014 0.00014 2.12635 R9 5.07398 -0.00009 0.00000 -0.02696 -0.02683 5.04715 R10 2.72350 -0.00024 0.00000 0.00014 0.00023 2.72373 R11 2.72439 -0.00078 0.00000 -0.00154 -0.00154 2.72285 R12 2.06990 0.00005 0.00000 0.00042 0.00042 2.07032 R13 5.04691 -0.00009 0.00000 -0.01187 -0.01198 5.03493 R14 2.07043 -0.00012 0.00000 -0.00007 -0.00007 2.07036 R15 2.56884 -0.00038 0.00000 -0.00075 -0.00067 2.56817 R16 2.81884 0.00058 0.00000 0.00232 0.00234 2.82117 R17 2.05878 0.00009 0.00000 0.00043 0.00043 2.05921 R18 2.81911 0.00026 0.00000 0.00115 0.00116 2.82028 R19 2.05883 0.00007 0.00000 0.00033 0.00033 2.05916 R20 2.12643 0.00004 0.00000 0.00002 0.00002 2.12645 R21 2.11527 -0.00001 0.00000 0.00072 0.00072 2.11599 R22 2.11498 -0.00002 0.00000 -0.00002 -0.00002 2.11495 R23 2.12630 0.00000 0.00000 -0.00012 -0.00012 2.12618 R24 2.66511 -0.00007 0.00000 -0.00091 -0.00095 2.66415 R25 2.30305 0.00012 0.00000 -0.00004 -0.00004 2.30301 R26 2.66485 0.00006 0.00000 0.00010 0.00006 2.66491 R27 2.30302 0.00012 0.00000 -0.00008 -0.00008 2.30295 A1 1.95988 0.00021 0.00000 -0.00072 -0.00123 1.95865 A2 1.93225 -0.00018 0.00000 0.00006 0.00017 1.93242 A3 1.95759 0.00000 0.00000 0.00067 0.00084 1.95843 A4 1.81598 0.00004 0.00000 -0.00032 -0.00015 1.81583 A5 1.90597 -0.00014 0.00000 0.00096 0.00111 1.90709 A6 1.88562 0.00007 0.00000 -0.00073 -0.00081 1.88481 A7 1.96515 -0.00014 0.00000 -0.00226 -0.00308 1.96206 A8 1.94605 0.00006 0.00000 0.00577 0.00605 1.95210 A9 1.93610 -0.00004 0.00000 -0.00474 -0.00457 1.93153 A10 1.91358 0.00006 0.00000 -0.00297 -0.00268 1.91090 A11 1.81451 0.00007 0.00000 0.00291 0.00314 1.81766 A12 1.88248 0.00000 0.00000 0.00111 0.00099 1.88347 A13 1.93710 -0.00003 0.00000 -0.00258 -0.00272 1.93438 A14 1.67070 0.00011 0.00000 0.00668 0.00682 1.67752 A15 1.06663 -0.00002 0.00000 0.00391 0.00391 1.07055 A16 2.07301 -0.00015 0.00000 0.00120 0.00103 2.07405 A17 2.09296 0.00009 0.00000 -0.00064 -0.00054 2.09241 A18 2.11625 0.00006 0.00000 -0.00012 -0.00010 2.11615 A19 2.07939 0.00014 0.00000 -0.00132 -0.00133 2.07806 A20 1.72022 0.00000 0.00000 -0.02696 -0.02679 1.69343 A21 2.10928 0.00012 0.00000 0.00704 0.00692 2.11621 A22 1.88159 0.00003 0.00000 0.03107 0.03090 1.91249 A23 2.09411 -0.00026 0.00000 -0.00579 -0.00567 2.08844 A24 1.08019 -0.00011 0.00000 -0.00395 -0.00356 1.07664 A25 1.82116 0.00010 0.00000 0.00449 0.00428 1.82544 A26 1.60550 -0.00001 0.00000 0.00503 0.00511 1.61060 A27 1.38623 -0.00001 0.00000 -0.00283 -0.00275 1.38348 A28 1.88206 0.00006 0.00000 0.00061 0.00055 1.88261 A29 2.26406 -0.00020 0.00000 -0.00509 -0.00501 2.25905 A30 2.13383 0.00013 0.00000 0.00401 0.00397 2.13780 A31 1.81951 -0.00012 0.00000 -0.00344 -0.00352 1.81599 A32 1.60643 0.00000 0.00000 0.01230 0.01231 1.61874 A33 1.38634 0.00006 0.00000 -0.00198 -0.00190 1.38444 A34 1.88215 0.00012 0.00000 0.00034 0.00031 1.88246 A35 2.25868 0.00004 0.00000 0.00191 0.00197 2.26065 A36 2.13924 -0.00016 0.00000 -0.00278 -0.00283 2.13642 A37 1.95574 0.00003 0.00000 0.00417 0.00351 1.95925 A38 1.82222 -0.00007 0.00000 -0.00160 -0.00147 1.82075 A39 1.90396 0.00004 0.00000 0.00241 0.00270 1.90666 A40 1.92677 0.00011 0.00000 0.00322 0.00341 1.93018 A41 1.96157 -0.00011 0.00000 -0.00588 -0.00572 1.95585 A42 1.88732 0.00000 0.00000 -0.00217 -0.00226 1.88506 A43 1.95940 -0.00014 0.00000 0.00023 -0.00021 1.95919 A44 1.91355 0.00001 0.00000 -0.00332 -0.00317 1.91038 A45 1.81134 0.00014 0.00000 0.00255 0.00268 1.81402 A46 1.95584 0.00002 0.00000 0.00085 0.00096 1.95680 A47 1.93395 0.00001 0.00000 -0.00049 -0.00037 1.93358 A48 1.88301 -0.00003 0.00000 0.00026 0.00019 1.88320 A49 1.89301 -0.00024 0.00000 -0.00176 -0.00171 1.89130 A50 2.35445 -0.00002 0.00000 0.00016 0.00013 2.35458 A51 2.03572 0.00026 0.00000 0.00161 0.00158 2.03730 A52 1.87462 0.00023 0.00000 0.00219 0.00217 1.87679 A53 1.89291 -0.00017 0.00000 -0.00137 -0.00133 1.89158 A54 2.35366 0.00003 0.00000 0.00122 0.00120 2.35486 A55 2.03661 0.00014 0.00000 0.00015 0.00013 2.03674 D1 0.83153 0.00010 0.00000 -0.01490 -0.01496 0.81657 D2 -1.19265 0.00001 0.00000 -0.03373 -0.03368 -1.22632 D3 -2.27972 0.00015 0.00000 -0.01202 -0.01196 -2.29168 D4 -1.18982 0.00003 0.00000 -0.01410 -0.01412 -1.20395 D5 3.06919 -0.00007 0.00000 -0.03293 -0.03284 3.03635 D6 1.98211 0.00008 0.00000 -0.01122 -0.01112 1.97099 D7 2.98571 0.00007 0.00000 -0.01367 -0.01378 2.97193 D8 0.96154 -0.00002 0.00000 -0.03250 -0.03250 0.92904 D9 -0.12554 0.00012 0.00000 -0.01079 -0.01078 -0.13632 D10 -0.08383 0.00009 0.00000 0.04831 0.04834 -0.03549 D11 2.10205 0.00002 0.00000 0.04708 0.04706 2.14911 D12 -2.17321 0.00006 0.00000 0.04722 0.04725 -2.12596 D13 2.00661 0.00001 0.00000 0.04782 0.04781 2.05442 D14 -2.09070 -0.00006 0.00000 0.04659 0.04653 -2.04416 D15 -0.08278 -0.00001 0.00000 0.04673 0.04672 -0.03605 D16 -2.26664 0.00005 0.00000 0.04724 0.04730 -2.21934 D17 -0.08076 -0.00002 0.00000 0.04601 0.04602 -0.03474 D18 1.92716 0.00002 0.00000 0.04615 0.04621 1.97337 D19 -0.72786 -0.00001 0.00000 -0.04517 -0.04510 -0.77296 D20 1.20916 0.00008 0.00000 -0.05785 -0.05782 1.15134 D21 2.38366 -0.00005 0.00000 -0.04780 -0.04783 2.33583 D22 -2.88727 -0.00003 0.00000 -0.04396 -0.04386 -2.93112 D23 -0.95025 0.00007 0.00000 -0.05665 -0.05657 -1.00682 D24 0.22425 -0.00007 0.00000 -0.04659 -0.04658 0.17767 D25 1.29743 -0.00004 0.00000 -0.04603 -0.04606 1.25137 D26 -3.04874 0.00005 0.00000 -0.05871 -0.05878 -3.10751 D27 -1.87424 -0.00008 0.00000 -0.04866 -0.04879 -1.92303 D28 -0.11271 -0.00006 0.00000 0.06476 0.06470 -0.04801 D29 1.97281 0.00005 0.00000 0.06983 0.06974 2.04255 D30 -2.29623 0.00004 0.00000 0.06761 0.06760 -2.22863 D31 2.06461 -0.00004 0.00000 0.06840 0.06833 2.13294 D32 -2.13306 0.00007 0.00000 0.07347 0.07337 -2.05969 D33 -0.11892 0.00006 0.00000 0.07125 0.07123 -0.04769 D34 -2.20964 0.00002 0.00000 0.06985 0.06988 -2.13976 D35 -0.12412 0.00013 0.00000 0.07492 0.07492 -0.04920 D36 1.89002 0.00012 0.00000 0.07270 0.07278 1.96280 D37 1.02012 -0.00006 0.00000 0.01439 0.01416 1.03427 D38 -0.88204 -0.00017 0.00000 0.01101 0.01083 -0.87120 D39 -3.02483 0.00000 0.00000 0.01614 0.01600 -3.00883 D40 -1.14098 0.00006 0.00000 0.01047 0.01041 -1.13057 D41 -3.04314 -0.00005 0.00000 0.00709 0.00709 -3.03605 D42 1.09726 0.00012 0.00000 0.01222 0.01225 1.10951 D43 3.00074 0.00005 0.00000 0.01547 0.01540 3.01614 D44 1.09859 -0.00006 0.00000 0.01210 0.01208 1.11067 D45 -1.04420 0.00011 0.00000 0.01723 0.01724 -1.02696 D46 -1.04546 0.00000 0.00000 -0.04147 -0.04155 -1.08702 D47 -3.06854 -0.00001 0.00000 -0.04406 -0.04404 -3.11259 D48 1.10594 -0.00002 0.00000 -0.03956 -0.03966 1.06628 D49 0.86434 0.00002 0.00000 -0.03398 -0.03410 0.83025 D50 -1.15874 0.00002 0.00000 -0.03658 -0.03659 -1.19533 D51 3.01575 0.00001 0.00000 -0.03208 -0.03220 2.98354 D52 -2.23057 0.00002 0.00000 -0.04472 -0.04476 -2.27533 D53 2.02954 0.00002 0.00000 -0.04732 -0.04725 1.98229 D54 -0.07917 0.00001 0.00000 -0.04282 -0.04287 -0.12203 D55 1.29581 -0.00005 0.00000 -0.02381 -0.02387 1.27194 D56 -0.86669 0.00003 0.00000 -0.02024 -0.02026 -0.88695 D57 -2.97101 0.00005 0.00000 -0.02080 -0.02090 -2.99191 D58 -0.75944 -0.00002 0.00000 -0.02567 -0.02560 -0.78504 D59 -2.92194 0.00006 0.00000 -0.02210 -0.02199 -2.94393 D60 1.25693 0.00008 0.00000 -0.02267 -0.02264 1.23429 D61 2.33483 -0.00002 0.00000 -0.01479 -0.01480 2.32002 D62 0.17232 0.00006 0.00000 -0.01123 -0.01119 0.16113 D63 -1.93199 0.00008 0.00000 -0.01179 -0.01184 -1.94383 D64 1.11691 -0.00003 0.00000 0.02111 0.02101 1.13791 D65 3.01891 0.00004 0.00000 0.02372 0.02359 3.04250 D66 -1.12681 0.00017 0.00000 0.02703 0.02684 -1.09998 D67 -1.05502 -0.00020 0.00000 0.02335 0.02373 -1.03129 D68 0.84699 -0.00013 0.00000 0.02597 0.02631 0.87330 D69 2.98445 0.00001 0.00000 0.02927 0.02956 3.01400 D70 -3.06314 0.00013 0.00000 0.04402 0.04411 -3.01903 D71 -1.16114 0.00020 0.00000 0.04663 0.04670 -1.11444 D72 0.97632 0.00033 0.00000 0.04994 0.04994 1.02627 D73 0.00469 -0.00003 0.00000 -0.01081 -0.01075 -0.00606 D74 1.69612 -0.00003 0.00000 0.00150 0.00153 1.69765 D75 -1.52988 -0.00001 0.00000 -0.00584 -0.00581 -1.53569 D76 -1.68629 -0.00007 0.00000 -0.01807 -0.01802 -1.70431 D77 0.00514 -0.00007 0.00000 -0.00577 -0.00574 -0.00060 D78 3.06232 -0.00005 0.00000 -0.01310 -0.01308 3.04924 D79 1.54168 0.00000 0.00000 -0.01201 -0.01202 1.52966 D80 -3.05007 -0.00001 0.00000 0.00029 0.00025 -3.04982 D81 0.00711 0.00001 0.00000 -0.00705 -0.00709 0.00002 D82 -1.85273 -0.00007 0.00000 -0.00382 -0.00367 -1.85640 D83 1.28660 -0.00009 0.00000 -0.00340 -0.00326 1.28334 D84 -0.00689 0.00004 0.00000 0.00274 0.00270 -0.00419 D85 3.13244 0.00002 0.00000 0.00316 0.00310 3.13555 D86 3.05615 -0.00004 0.00000 -0.00330 -0.00331 3.05284 D87 -0.08770 -0.00006 0.00000 -0.00288 -0.00291 -0.09061 D88 1.84265 -0.00003 0.00000 0.00762 0.00756 1.85021 D89 -1.29746 -0.00007 0.00000 0.00715 0.00711 -1.29035 D90 -0.00178 0.00008 0.00000 0.00698 0.00698 0.00521 D91 3.14130 0.00004 0.00000 0.00651 0.00653 -3.13535 D92 -3.06600 0.00005 0.00000 0.01345 0.01342 -3.05258 D93 0.07708 0.00001 0.00000 0.01297 0.01296 0.09004 D94 0.00566 0.00001 0.00000 0.00169 0.00173 0.00738 D95 -3.13415 0.00003 0.00000 0.00135 0.00141 -3.13274 D96 -0.00257 -0.00006 0.00000 -0.00515 -0.00518 -0.00775 D97 3.13784 -0.00002 0.00000 -0.00477 -0.00482 3.13303 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.169405 0.001800 NO RMS Displacement 0.028457 0.001200 NO Predicted change in Energy=-4.715031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399854 -0.531827 2.395663 2 6 0 2.950105 -0.947629 0.009265 3 6 0 2.468153 1.394202 0.778438 4 6 0 2.139690 -1.235748 1.166132 5 6 0 -0.329613 -0.313136 0.778585 6 6 0 -0.168461 1.020597 0.573353 7 6 0 3.175243 0.604607 -0.198294 8 6 0 2.566944 1.030749 2.169208 9 6 0 -0.430727 -0.973077 -0.556709 10 8 0 -0.328886 0.020260 -1.551934 11 6 0 -0.160135 1.259213 -0.899851 12 8 0 -0.044044 2.241367 -1.611921 13 8 0 -0.572511 -2.121037 -0.940528 14 1 0 3.384822 -0.850648 2.836108 15 1 0 1.604338 -0.710909 3.162092 16 1 0 2.516798 -1.390463 -0.924023 17 1 0 3.988521 -1.361175 0.138816 18 1 0 1.842350 2.232577 0.453223 19 1 0 1.320895 -1.959460 1.087857 20 1 0 -0.461126 -0.858803 1.712591 21 1 0 -0.135581 1.834610 1.296995 22 1 0 4.286714 0.741777 -0.088556 23 1 0 2.894121 0.881415 -1.246223 24 1 0 1.825496 1.580546 2.802100 25 1 0 3.595002 1.253962 2.568182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.484062 0.000000 3 C 2.515883 2.511588 0.000000 4 C 1.440465 1.441571 2.678587 0.000000 5 C 3.180057 3.427971 3.277574 2.664369 0.000000 6 C 3.510994 3.730625 2.670837 3.281774 1.359019 7 C 2.936209 1.582151 1.441334 2.514146 3.752407 8 C 1.587717 2.954005 1.440868 2.515098 3.482801 9 C 4.113805 3.427974 3.973680 3.105515 1.492901 10 O 4.830564 3.758448 3.891244 3.880632 2.354245 11 C 4.541121 3.920489 3.121341 3.972695 2.306111 12 O 5.451970 4.665069 3.569683 4.957479 3.510207 13 O 4.742437 3.832469 4.955540 3.546517 2.506562 14 H 1.125078 2.861717 3.180194 2.118366 4.280111 15 H 1.119075 3.436197 3.295371 2.132116 3.095076 16 H 3.430925 1.120216 3.264215 2.129529 3.487343 17 H 2.881847 1.125216 3.211345 2.118793 4.489317 18 H 3.424298 3.396753 1.095567 3.553298 3.362133 19 H 2.216449 2.200338 3.557947 1.095587 2.351640 20 H 2.959512 3.813884 3.811738 2.684204 1.089687 21 H 3.638066 4.349777 2.691150 3.823752 2.217929 22 H 3.369518 2.156428 2.117664 3.177193 4.814067 23 H 3.937625 2.219186 2.131585 3.297120 3.989895 24 H 2.226477 3.931456 2.131417 3.272098 3.510718 25 H 2.155733 3.436706 2.119585 3.206608 4.589233 6 7 8 9 10 6 C 0.000000 7 C 3.456710 0.000000 8 C 3.166907 2.481268 0.000000 9 C 2.306633 3.952286 4.520174 0.000000 10 O 2.354412 3.801673 4.822222 1.409809 0.000000 11 C 1.492427 3.470653 4.111968 2.274661 1.410211 12 O 2.506229 3.878290 4.751820 3.405238 2.240101 13 O 3.510691 4.693155 5.427743 1.218701 2.240161 14 H 4.609494 3.371837 2.157158 5.107310 5.814208 15 H 3.583643 3.935800 2.223915 4.247317 5.147233 16 H 3.907168 2.222731 3.928468 2.999506 3.237642 17 H 4.810630 2.153918 3.444514 4.490448 4.838078 18 H 2.350891 2.202581 2.216762 4.057469 3.691784 19 H 3.370999 3.415732 3.415159 2.597255 3.689114 20 H 2.217129 4.360760 3.598349 2.272379 3.383396 21 H 1.089659 3.835407 2.951371 3.377342 3.383140 22 H 4.512698 1.125267 2.852825 5.041244 4.895490 23 H 3.565058 1.119735 3.434315 3.869003 3.350048 24 H 3.042486 3.431711 1.119185 4.784676 5.102300 25 H 4.265848 2.872499 1.125125 5.561577 5.821879 11 12 13 14 15 11 C 0.000000 12 O 1.218666 0.000000 13 O 3.405554 4.445292 0.000000 14 H 5.565575 6.411134 5.615812 0.000000 15 H 4.847074 5.850153 4.853723 1.815466 0.000000 16 H 3.766608 4.496811 3.174561 3.896594 4.241546 17 H 5.015636 5.683746 4.748197 2.810778 3.904789 18 H 2.605416 2.797030 5.169918 4.190899 4.007335 19 H 4.062547 5.176757 2.779467 2.923293 2.437555 20 H 3.376602 4.564799 2.940184 4.006704 2.527661 21 H 2.271083 2.938643 4.565584 4.687506 3.603549 22 H 4.549770 4.829583 5.703825 3.450055 4.457818 23 H 3.096964 3.258224 4.596271 4.461642 4.861304 24 H 4.213126 4.838950 5.784411 2.888487 2.330079 25 H 5.111588 5.629466 6.408574 2.131981 2.859403 16 17 18 19 20 16 H 0.000000 17 H 1.815613 0.000000 18 H 3.934222 4.197613 0.000000 19 H 2.408651 2.893933 4.271751 0.000000 20 H 4.012783 4.746420 4.055693 2.185713 0.000000 21 H 4.729602 5.344402 2.186902 4.069402 2.744663 22 H 2.894314 2.136124 2.913919 4.180515 5.324281 23 H 2.325428 2.853989 2.412463 3.999192 4.800065 24 H 4.815473 4.519456 2.437756 3.965463 3.516546 25 H 4.511208 3.591047 2.915910 4.205830 4.652740 21 22 23 24 25 21 H 0.000000 22 H 4.761378 0.000000 23 H 4.068862 1.816317 0.000000 24 H 2.485097 3.888061 4.244958 0.000000 25 H 3.983756 2.792679 3.896115 1.814532 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378511 -0.795720 0.800728 2 6 0 1.338005 -0.786258 -1.454892 3 6 0 1.423393 1.340958 -0.122325 4 6 0 1.417387 -1.337621 -0.125296 5 6 0 -0.767642 -0.675089 1.247862 6 6 0 -0.774186 0.683913 1.245999 7 6 0 1.379276 0.795354 -1.455671 8 6 0 2.362424 0.791766 0.822508 9 6 0 -1.669321 -1.138942 0.152158 10 8 0 -2.209159 -0.005183 -0.488722 11 6 0 -1.679370 1.135694 0.148787 12 8 0 -2.032934 2.218590 -0.284197 13 8 0 -2.012532 -2.226649 -0.277184 14 1 0 3.426540 -1.053717 0.483125 15 1 0 2.227754 -1.180848 1.840573 16 1 0 0.422637 -1.136451 -1.997433 17 1 0 2.236337 -1.085052 -2.063030 18 1 0 0.726440 2.135688 0.165647 19 1 0 0.728820 -2.136057 0.172507 20 1 0 -0.291106 -1.364005 1.944802 21 1 0 -0.304942 1.380619 1.940094 22 1 0 2.320161 1.048960 -2.018385 23 1 0 0.509244 1.186941 -2.041768 24 1 0 2.168149 1.148336 1.865432 25 1 0 3.416104 1.077186 0.550109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1503803 0.7170141 0.5888421 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0793659009 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002544 0.001894 -0.001120 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.698735090515E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 -0.000096629 0.000117506 -0.000090037 2 6 0.000208552 -0.000302819 -0.000051340 3 6 0.000160812 0.000361850 0.000269899 4 6 -0.000186537 -0.000342930 0.000251652 5 6 -0.000132396 -0.000527382 -0.000097421 6 6 0.000138436 0.000319309 -0.000343592 7 6 -0.000074095 0.000429898 -0.000313791 8 6 -0.000024982 -0.000052257 0.000104171 9 6 0.000060710 0.000473908 0.000514975 10 8 -0.000003781 0.000000482 -0.000413499 11 6 -0.000093822 -0.000254990 0.000251786 12 8 0.000027314 0.000034356 0.000066815 13 8 0.000025781 0.000000950 0.000065146 14 1 0.000035550 0.000090739 -0.000045197 15 1 -0.000000790 -0.000014001 -0.000062558 16 1 -0.000027994 -0.000022848 -0.000010852 17 1 0.000059081 0.000067544 -0.000025577 18 1 0.000085208 -0.000070655 -0.000060822 19 1 -0.000064736 -0.000019254 0.000093270 20 1 -0.000019248 -0.000018817 -0.000061766 21 1 -0.000009853 -0.000065998 0.000025782 22 1 -0.000034865 -0.000053999 0.000047960 23 1 0.000000370 -0.000018724 -0.000052950 24 1 -0.000031016 -0.000048669 -0.000031919 25 1 -0.000001067 -0.000083198 -0.000030135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527382 RMS 0.000177432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480566 RMS 0.000078606 Search for a saddle point. Step number 83 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 42 43 45 46 50 51 52 54 56 57 65 66 67 68 69 70 71 72 75 76 77 78 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01152 0.00010 0.00146 0.00255 0.00442 Eigenvalues --- 0.00693 0.00943 0.01278 0.01323 0.01514 Eigenvalues --- 0.01626 0.02224 0.02440 0.02682 0.03347 Eigenvalues --- 0.03478 0.03679 0.03725 0.03976 0.04029 Eigenvalues --- 0.04098 0.04211 0.04341 0.04361 0.04984 Eigenvalues --- 0.05291 0.05381 0.05612 0.06448 0.06472 Eigenvalues --- 0.06790 0.07263 0.07655 0.08458 0.09208 Eigenvalues --- 0.09350 0.11197 0.11657 0.13233 0.15241 Eigenvalues --- 0.15387 0.16152 0.16731 0.23591 0.28126 Eigenvalues --- 0.31736 0.35045 0.35457 0.36403 0.36944 Eigenvalues --- 0.37499 0.37600 0.37674 0.38054 0.38063 Eigenvalues --- 0.38335 0.39486 0.39827 0.40736 0.42800 Eigenvalues --- 0.43661 0.44800 0.45923 0.49976 0.52244 Eigenvalues --- 0.70952 0.91319 1.29173 1.32119 Eigenvectors required to have negative eigenvalues: R9 R13 D63 D6 D9 1 0.54917 0.47792 -0.20321 0.19864 0.16924 D62 D52 D61 A15 D27 1 -0.16815 0.16378 -0.16172 -0.15809 -0.15590 RFO step: Lambda0=1.178891145D-08 Lambda=-1.44412639D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02245293 RMS(Int)= 0.00030457 Iteration 2 RMS(Cart)= 0.00037348 RMS(Int)= 0.00008426 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72208 -0.00005 0.00000 0.00007 0.00006 2.72214 R2 3.00035 -0.00001 0.00000 -0.00047 -0.00048 2.99987 R3 2.12609 -0.00001 0.00000 0.00009 0.00009 2.12618 R4 2.11475 -0.00004 0.00000 0.00010 0.00010 2.11484 R5 2.72417 0.00030 0.00000 0.00020 0.00019 2.72437 R6 2.98983 0.00039 0.00000 0.00052 0.00053 2.99036 R7 2.11690 0.00003 0.00000 -0.00063 -0.00063 2.11627 R8 2.12635 0.00003 0.00000 0.00008 0.00008 2.12643 R9 5.04715 0.00005 0.00000 -0.00713 -0.00710 5.04005 R10 2.72373 0.00012 0.00000 0.00074 0.00076 2.72449 R11 2.72285 0.00004 0.00000 -0.00051 -0.00051 2.72234 R12 2.07032 -0.00008 0.00000 -0.00039 -0.00039 2.06994 R13 5.03493 -0.00002 0.00000 0.00267 0.00264 5.03757 R14 2.07036 0.00005 0.00000 0.00005 0.00005 2.07041 R15 2.56817 0.00018 0.00000 0.00098 0.00099 2.56917 R16 2.82117 -0.00048 0.00000 -0.00203 -0.00203 2.81915 R17 2.05921 -0.00004 0.00000 -0.00015 -0.00015 2.05905 R18 2.82028 -0.00021 0.00000 -0.00079 -0.00079 2.81949 R19 2.05916 -0.00003 0.00000 -0.00011 -0.00011 2.05905 R20 2.12645 -0.00004 0.00000 0.00007 0.00007 2.12652 R21 2.11599 0.00004 0.00000 0.00036 0.00036 2.11635 R22 2.11495 -0.00002 0.00000 -0.00032 -0.00032 2.11464 R23 2.12618 -0.00003 0.00000 0.00002 0.00002 2.12620 R24 2.66415 0.00018 0.00000 0.00104 0.00103 2.66519 R25 2.30301 -0.00002 0.00000 0.00008 0.00008 2.30309 R26 2.66491 0.00004 0.00000 -0.00011 -0.00012 2.66480 R27 2.30295 -0.00001 0.00000 0.00018 0.00018 2.30312 A1 1.95865 0.00013 0.00000 0.00138 0.00101 1.95966 A2 1.93242 0.00001 0.00000 0.00106 0.00114 1.93356 A3 1.95843 -0.00008 0.00000 -0.00209 -0.00198 1.95645 A4 1.81583 -0.00011 0.00000 -0.00242 -0.00232 1.81351 A5 1.90709 -0.00001 0.00000 0.00255 0.00269 1.90978 A6 1.88481 0.00005 0.00000 -0.00051 -0.00057 1.88424 A7 1.96206 -0.00003 0.00000 -0.00073 -0.00121 1.96085 A8 1.95210 -0.00003 0.00000 0.00176 0.00191 1.95401 A9 1.93153 0.00007 0.00000 -0.00087 -0.00076 1.93076 A10 1.91090 0.00003 0.00000 -0.00238 -0.00221 1.90869 A11 1.81766 -0.00006 0.00000 0.00123 0.00137 1.81902 A12 1.88347 0.00000 0.00000 0.00098 0.00091 1.88438 A13 1.93438 -0.00002 0.00000 -0.00646 -0.00651 1.92787 A14 1.67752 -0.00009 0.00000 0.00485 0.00490 1.68242 A15 1.07055 0.00006 0.00000 0.00510 0.00510 1.07565 A16 2.07405 0.00003 0.00000 0.00123 0.00110 2.07515 A17 2.09241 -0.00007 0.00000 -0.00241 -0.00233 2.09008 A18 2.11615 0.00004 0.00000 0.00133 0.00137 2.11752 A19 2.07806 -0.00006 0.00000 -0.00131 -0.00140 2.07666 A20 1.69343 -0.00007 0.00000 -0.01575 -0.01568 1.67775 A21 2.11621 0.00001 0.00000 -0.00042 -0.00037 2.11584 A22 1.91249 0.00003 0.00000 0.01741 0.01735 1.92984 A23 2.08844 0.00006 0.00000 0.00173 0.00177 2.09021 A24 1.07664 0.00004 0.00000 0.00008 0.00012 1.07676 A25 1.82544 -0.00001 0.00000 -0.00342 -0.00350 1.82194 A26 1.61060 0.00001 0.00000 0.00763 0.00766 1.61827 A27 1.38348 0.00001 0.00000 -0.00462 -0.00458 1.37890 A28 1.88261 -0.00007 0.00000 -0.00070 -0.00070 1.88191 A29 2.25905 0.00003 0.00000 0.00097 0.00096 2.26001 A30 2.13780 0.00004 0.00000 -0.00012 -0.00012 2.13769 A31 1.81599 0.00006 0.00000 0.00370 0.00364 1.81963 A32 1.61874 0.00002 0.00000 0.00029 0.00031 1.61905 A33 1.38444 -0.00003 0.00000 -0.00279 -0.00276 1.38168 A34 1.88246 -0.00001 0.00000 -0.00010 -0.00011 1.88234 A35 2.26065 -0.00005 0.00000 -0.00151 -0.00149 2.25916 A36 2.13642 0.00006 0.00000 0.00156 0.00155 2.13796 A37 1.95925 -0.00002 0.00000 0.00207 0.00162 1.96086 A38 1.82075 -0.00006 0.00000 -0.00279 -0.00267 1.81807 A39 1.90666 0.00002 0.00000 0.00261 0.00279 1.90945 A40 1.93018 -0.00001 0.00000 -0.00030 -0.00018 1.93000 A41 1.95585 0.00004 0.00000 -0.00101 -0.00089 1.95496 A42 1.88506 0.00001 0.00000 -0.00076 -0.00083 1.88423 A43 1.95919 0.00004 0.00000 0.00009 -0.00027 1.95893 A44 1.91038 -0.00004 0.00000 -0.00191 -0.00177 1.90861 A45 1.81402 -0.00004 0.00000 0.00017 0.00025 1.81427 A46 1.95680 0.00000 0.00000 0.00128 0.00138 1.95818 A47 1.93358 0.00000 0.00000 -0.00142 -0.00133 1.93226 A48 1.88320 0.00004 0.00000 0.00175 0.00170 1.88490 A49 1.89130 0.00024 0.00000 0.00158 0.00158 1.89289 A50 2.35458 -0.00019 0.00000 -0.00144 -0.00144 2.35314 A51 2.03730 -0.00005 0.00000 -0.00015 -0.00015 2.03716 A52 1.87679 -0.00027 0.00000 -0.00178 -0.00178 1.87501 A53 1.89158 0.00012 0.00000 0.00100 0.00100 1.89258 A54 2.35486 -0.00015 0.00000 -0.00174 -0.00175 2.35311 A55 2.03674 0.00003 0.00000 0.00075 0.00074 2.03749 D1 0.81657 -0.00005 0.00000 -0.02126 -0.02132 0.79524 D2 -1.22632 -0.00001 0.00000 -0.03113 -0.03114 -1.25746 D3 -2.29168 -0.00001 0.00000 -0.02146 -0.02147 -2.31315 D4 -1.20395 0.00000 0.00000 -0.01977 -0.01978 -1.22373 D5 3.03635 0.00004 0.00000 -0.02964 -0.02959 3.00675 D6 1.97099 0.00004 0.00000 -0.01997 -0.01993 1.95106 D7 2.97193 -0.00002 0.00000 -0.01843 -0.01850 2.95342 D8 0.92904 0.00002 0.00000 -0.02830 -0.02831 0.90072 D9 -0.13632 0.00002 0.00000 -0.01863 -0.01865 -0.15497 D10 -0.03549 -0.00001 0.00000 0.04470 0.04472 0.00923 D11 2.14911 -0.00002 0.00000 0.04500 0.04499 2.19411 D12 -2.12596 -0.00001 0.00000 0.04625 0.04629 -2.07967 D13 2.05442 0.00000 0.00000 0.04521 0.04518 2.09960 D14 -2.04416 0.00000 0.00000 0.04550 0.04546 -1.99870 D15 -0.03605 0.00000 0.00000 0.04676 0.04676 0.01070 D16 -2.21934 0.00000 0.00000 0.04452 0.04454 -2.17480 D17 -0.03474 0.00000 0.00000 0.04482 0.04482 0.01008 D18 1.97337 0.00000 0.00000 0.04607 0.04612 2.01949 D19 -0.77296 0.00006 0.00000 -0.03049 -0.03043 -0.80339 D20 1.15134 -0.00005 0.00000 -0.03888 -0.03888 1.11246 D21 2.33583 0.00002 0.00000 -0.03034 -0.03033 2.30550 D22 -2.93112 0.00006 0.00000 -0.02814 -0.02806 -2.95918 D23 -1.00682 -0.00005 0.00000 -0.03653 -0.03651 -1.04333 D24 0.17767 0.00001 0.00000 -0.02798 -0.02795 0.14971 D25 1.25137 0.00002 0.00000 -0.02996 -0.02997 1.22140 D26 -3.10751 -0.00009 0.00000 -0.03836 -0.03842 3.13725 D27 -1.92303 -0.00003 0.00000 -0.02981 -0.02986 -1.95289 D28 -0.04801 0.00006 0.00000 0.05288 0.05286 0.00486 D29 2.04255 0.00001 0.00000 0.05189 0.05184 2.09440 D30 -2.22863 0.00001 0.00000 0.05077 0.05078 -2.17785 D31 2.13294 0.00004 0.00000 0.05285 0.05282 2.18575 D32 -2.05969 -0.00002 0.00000 0.05186 0.05180 -2.00789 D33 -0.04769 -0.00002 0.00000 0.05074 0.05073 0.00304 D34 -2.13976 0.00003 0.00000 0.05354 0.05357 -2.08618 D35 -0.04920 -0.00003 0.00000 0.05255 0.05255 0.00336 D36 1.96280 -0.00003 0.00000 0.05143 0.05149 2.01429 D37 1.03427 0.00007 0.00000 -0.00410 -0.00420 1.03007 D38 -0.87120 0.00007 0.00000 -0.00458 -0.00468 -0.87588 D39 -3.00883 0.00001 0.00000 -0.00629 -0.00637 -3.01520 D40 -1.13057 0.00009 0.00000 -0.00558 -0.00553 -1.13610 D41 -3.03605 0.00009 0.00000 -0.00606 -0.00600 -3.04205 D42 1.10951 0.00003 0.00000 -0.00777 -0.00770 1.10181 D43 3.01614 0.00000 0.00000 -0.00319 -0.00321 3.01293 D44 1.11067 0.00000 0.00000 -0.00368 -0.00369 1.10698 D45 -1.02696 -0.00006 0.00000 -0.00538 -0.00538 -1.03234 D46 -1.08702 -0.00001 0.00000 -0.03216 -0.03217 -1.11919 D47 -3.11259 0.00008 0.00000 -0.02977 -0.02973 3.14087 D48 1.06628 0.00003 0.00000 -0.02791 -0.02795 1.03833 D49 0.83025 -0.00012 0.00000 -0.02983 -0.02990 0.80035 D50 -1.19533 -0.00003 0.00000 -0.02744 -0.02745 -1.22278 D51 2.98354 -0.00007 0.00000 -0.02558 -0.02567 2.95787 D52 -2.27533 -0.00007 0.00000 -0.03467 -0.03467 -2.31000 D53 1.98229 0.00002 0.00000 -0.03228 -0.03223 1.95006 D54 -0.12203 -0.00002 0.00000 -0.03042 -0.03045 -0.15248 D55 1.27194 -0.00003 0.00000 -0.02626 -0.02625 1.24569 D56 -0.88695 -0.00001 0.00000 -0.02478 -0.02477 -0.91172 D57 -2.99191 -0.00006 0.00000 -0.02690 -0.02695 -3.01886 D58 -0.78504 0.00003 0.00000 -0.02222 -0.02214 -0.80718 D59 -2.94393 0.00006 0.00000 -0.02074 -0.02065 -2.96458 D60 1.23429 0.00001 0.00000 -0.02285 -0.02283 1.21146 D61 2.32002 -0.00002 0.00000 -0.01739 -0.01736 2.30266 D62 0.16113 0.00000 0.00000 -0.01591 -0.01588 0.14526 D63 -1.94383 -0.00005 0.00000 -0.01802 -0.01806 -1.96188 D64 1.13791 -0.00005 0.00000 -0.00216 -0.00224 1.13567 D65 3.04250 -0.00013 0.00000 -0.00114 -0.00124 3.04126 D66 -1.09998 -0.00008 0.00000 -0.00245 -0.00257 -1.10254 D67 -1.03129 0.00004 0.00000 0.00060 0.00077 -1.03052 D68 0.87330 -0.00003 0.00000 0.00162 0.00177 0.87507 D69 3.01400 0.00001 0.00000 0.00032 0.00045 3.01445 D70 -3.01903 -0.00002 0.00000 0.00612 0.00614 -3.01289 D71 -1.11444 -0.00009 0.00000 0.00714 0.00714 -1.10730 D72 1.02627 -0.00005 0.00000 0.00584 0.00581 1.03208 D73 -0.00606 -0.00002 0.00000 0.00683 0.00684 0.00078 D74 1.69765 0.00001 0.00000 0.00844 0.00845 1.70609 D75 -1.53569 -0.00002 0.00000 0.00781 0.00783 -1.52787 D76 -1.70431 -0.00001 0.00000 -0.00007 -0.00007 -1.70438 D77 -0.00060 0.00003 0.00000 0.00153 0.00154 0.00093 D78 3.04924 0.00000 0.00000 0.00090 0.00092 3.05016 D79 1.52966 -0.00002 0.00000 -0.00180 -0.00182 1.52784 D80 -3.04982 0.00002 0.00000 -0.00019 -0.00021 -3.05003 D81 0.00002 -0.00001 0.00000 -0.00082 -0.00083 -0.00080 D82 -1.85640 0.00000 0.00000 -0.00069 -0.00063 -1.85703 D83 1.28334 -0.00001 0.00000 -0.00170 -0.00165 1.28169 D84 -0.00419 -0.00002 0.00000 -0.00176 -0.00178 -0.00597 D85 3.13555 -0.00002 0.00000 -0.00277 -0.00279 3.13275 D86 3.05284 -0.00001 0.00000 -0.00011 -0.00011 3.05273 D87 -0.09061 -0.00001 0.00000 -0.00112 -0.00112 -0.09173 D88 1.85021 0.00003 0.00000 0.00319 0.00314 1.85335 D89 -1.29035 0.00005 0.00000 0.00480 0.00477 -1.28559 D90 0.00521 -0.00003 0.00000 -0.00082 -0.00081 0.00440 D91 -3.13535 -0.00002 0.00000 0.00080 0.00082 -3.13453 D92 -3.05258 0.00000 0.00000 -0.00005 -0.00006 -3.05264 D93 0.09004 0.00001 0.00000 0.00156 0.00157 0.09161 D94 0.00738 0.00000 0.00000 0.00122 0.00123 0.00862 D95 -3.13274 0.00000 0.00000 0.00201 0.00204 -3.13069 D96 -0.00775 0.00002 0.00000 -0.00029 -0.00031 -0.00806 D97 3.13303 0.00001 0.00000 -0.00158 -0.00160 3.13142 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.113719 0.001800 NO RMS Displacement 0.022437 0.001200 NO Predicted change in Energy=-7.789581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379592 -0.528626 2.395483 2 6 0 2.974399 -0.951281 0.021958 3 6 0 2.467172 1.392656 0.774565 4 6 0 2.142762 -1.237769 1.164204 5 6 0 -0.329305 -0.318297 0.777203 6 6 0 -0.166163 1.016984 0.580300 7 6 0 3.162949 0.602590 -0.210471 8 6 0 2.579046 1.029161 2.164055 9 6 0 -0.437514 -0.967473 -0.561610 10 8 0 -0.340392 0.032241 -1.551682 11 6 0 -0.166003 1.265688 -0.890834 12 8 0 -0.050913 2.253670 -1.595121 13 8 0 -0.581045 -2.113094 -0.951852 14 1 0 3.346911 -0.858096 2.866281 15 1 0 1.560151 -0.692347 3.139901 16 1 0 2.576975 -1.421080 -0.913713 17 1 0 4.019359 -1.335048 0.186244 18 1 0 1.843554 2.234388 0.454556 19 1 0 1.326717 -1.963300 1.074488 20 1 0 -0.456461 -0.871080 1.707526 21 1 0 -0.127811 1.824754 1.310553 22 1 0 4.274317 0.760146 -0.130813 23 1 0 2.851169 0.863214 -1.254069 24 1 0 1.859882 1.594879 2.808233 25 1 0 3.618614 1.229090 2.545186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.483154 0.000000 3 C 2.515227 2.513511 0.000000 4 C 1.440494 1.441673 2.678842 0.000000 5 C 3.162466 3.447538 3.278361 2.665767 0.000000 6 C 3.487788 3.748191 2.667081 3.279632 1.359545 7 C 2.946913 1.582432 1.441737 2.513451 3.744245 8 C 1.587463 2.943983 1.440599 2.515754 3.492493 9 C 4.107684 3.461497 3.974012 3.115977 1.491830 10 O 4.826282 3.798880 3.891602 3.892943 2.355144 11 C 4.527637 3.950983 3.118219 3.977546 2.306084 12 O 5.438148 4.694590 3.563357 4.961475 3.510048 13 O 4.741367 3.865138 4.956049 3.558512 2.504855 14 H 1.125125 2.870126 3.196107 2.119244 4.262651 15 H 1.119128 3.433470 3.280966 2.130798 3.048328 16 H 3.433105 1.119882 3.283207 2.130700 3.538614 17 H 2.867035 1.125260 3.193083 2.118369 4.504875 18 H 3.418886 3.407997 1.095363 3.556544 3.367732 19 H 2.216273 2.201558 3.557110 1.095616 2.353045 20 H 2.938326 3.823398 3.813469 2.680600 1.089605 21 H 3.605903 4.357815 2.684758 3.815228 2.217596 22 H 3.410731 2.154556 2.117912 3.195663 4.814652 23 H 3.934315 2.221672 2.131459 3.280856 3.954422 24 H 2.224800 3.935532 2.132018 3.287362 3.546529 25 H 2.155725 3.396427 2.118413 3.189145 4.594153 6 7 8 9 10 6 C 0.000000 7 C 3.446741 0.000000 8 C 3.169321 2.482192 0.000000 9 C 2.305571 3.943568 4.529396 0.000000 10 O 2.354872 3.794409 4.829458 1.410356 0.000000 11 C 1.492009 3.461866 4.113829 2.273568 1.410150 12 O 2.505022 3.869397 4.748422 3.404903 2.240632 13 O 3.509559 4.684237 5.437721 1.218745 2.240573 14 H 4.591657 3.410843 2.155105 5.107276 5.822997 15 H 3.528955 3.933296 2.225761 4.215156 5.113516 16 H 3.962453 2.221071 3.933998 3.068694 3.321171 17 H 4.817253 2.155288 3.402311 4.534106 4.888486 18 H 2.353050 2.201324 2.217185 4.060514 3.693787 19 H 3.369719 3.406855 3.422033 2.604035 3.695701 20 H 2.218039 4.353222 3.610213 2.271261 3.384065 21 H 1.089602 3.825741 2.947627 3.376010 3.383886 22 H 4.504388 1.125304 2.865786 5.037024 4.883058 23 H 3.534522 1.119923 3.432952 3.827055 3.311367 24 H 3.066350 3.434413 1.119017 4.816587 5.127563 25 H 4.269696 2.862478 1.125138 5.561407 5.821555 11 12 13 14 15 11 C 0.000000 12 O 1.218760 0.000000 13 O 3.404724 4.445611 0.000000 14 H 5.564795 6.413455 5.619787 0.000000 15 H 4.802118 5.804738 4.831738 1.815172 0.000000 16 H 3.839684 4.568797 3.233176 3.898475 4.242260 17 H 5.043925 5.711329 4.802534 2.803974 3.896776 18 H 2.605144 2.791156 5.172742 4.199995 3.982107 19 H 4.064120 5.177598 2.787122 2.917736 2.436339 20 H 3.376628 4.564648 2.937756 3.975993 2.479994 21 H 2.271590 2.938167 4.564049 4.657431 3.539990 22 H 4.533172 4.804418 5.701241 3.530066 4.491548 23 H 3.065494 3.236011 4.553003 4.492878 4.836680 24 H 4.230328 4.845066 5.817682 2.869096 2.330504 25 H 5.111840 5.626486 6.405982 2.129147 2.877999 16 17 18 19 20 16 H 0.000000 17 H 1.815978 0.000000 18 H 3.971463 4.188914 0.000000 19 H 2.410413 2.904135 4.274579 0.000000 20 H 4.046619 4.750003 4.062504 2.184813 0.000000 21 H 4.774795 5.333614 2.187878 4.064571 2.744653 22 H 2.872569 2.134331 2.902526 4.190257 5.331102 23 H 2.325731 2.876026 2.411391 3.966777 4.766470 24 H 4.843874 4.485827 2.439064 3.993843 3.557802 25 H 4.480223 3.507137 2.920993 4.196082 4.660325 21 22 23 24 25 21 H 0.000000 22 H 4.752858 0.000000 23 H 4.046748 1.815951 0.000000 24 H 2.499362 3.894132 4.245030 0.000000 25 H 3.989340 2.794786 3.893222 1.815526 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362546 -0.789413 0.822683 2 6 0 1.373339 -0.792602 -1.454928 3 6 0 1.419536 1.340523 -0.126251 4 6 0 1.423227 -1.338313 -0.121462 5 6 0 -0.769916 -0.679121 1.243052 6 6 0 -0.772454 0.680421 1.242239 7 6 0 1.367335 0.789817 -1.457642 8 6 0 2.365721 0.798028 0.814897 9 6 0 -1.674514 -1.138139 0.149178 10 8 0 -2.214845 -0.002610 -0.489350 11 6 0 -1.679760 1.135423 0.148685 12 8 0 -2.029923 2.220676 -0.281415 13 8 0 -2.019356 -2.224923 -0.281315 14 1 0 3.417089 -1.063312 0.541926 15 1 0 2.176244 -1.156083 1.863496 16 1 0 0.487660 -1.168191 -2.028201 17 1 0 2.300790 -1.066534 -2.030260 18 1 0 0.724870 2.137623 0.159913 19 1 0 0.730296 -2.136949 0.165591 20 1 0 -0.293345 -1.370731 1.937166 21 1 0 -0.298694 1.373917 1.936392 22 1 0 2.291012 1.067763 -2.037189 23 1 0 0.477298 1.157517 -2.029358 24 1 0 2.191332 1.174354 1.854208 25 1 0 3.418082 1.065725 0.520258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1499014 0.7158723 0.5881409 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.9553083597 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000798 0.001104 -0.000203 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699001216196E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 0.000075047 0.000068220 0.000153288 2 6 -0.000149914 -0.000234359 0.000014057 3 6 0.000226103 0.000257666 -0.000064243 4 6 0.000051841 -0.000355805 -0.000032265 5 6 0.000205424 0.000372125 -0.000004038 6 6 -0.000010521 -0.000275337 0.000233254 7 6 0.000053345 0.000167788 -0.000000986 8 6 -0.000087759 -0.000030913 -0.000011935 9 6 -0.000014404 -0.000249427 -0.000260558 10 8 -0.000010904 -0.000019926 0.000285972 11 6 0.000111858 0.000144539 -0.000104718 12 8 -0.000032062 -0.000067261 -0.000039511 13 8 -0.000035076 0.000012305 -0.000078176 14 1 -0.000005944 -0.000041713 -0.000018179 15 1 0.000016673 0.000059576 0.000045327 16 1 0.000003540 -0.000012560 -0.000043766 17 1 -0.000014984 0.000045058 0.000012769 18 1 -0.000147350 0.000040703 0.000011197 19 1 -0.000021228 0.000044520 -0.000075574 20 1 -0.000106121 0.000031160 0.000002005 21 1 -0.000025367 0.000041220 -0.000031454 22 1 0.000002350 -0.000001358 -0.000031445 23 1 -0.000050399 -0.000013999 0.000044854 24 1 -0.000020359 -0.000009191 -0.000020893 25 1 -0.000013790 0.000026970 0.000015018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372125 RMS 0.000118506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273785 RMS 0.000054278 Search for a saddle point. Step number 84 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 42 43 44 45 46 51 52 53 54 57 65 66 68 69 70 72 73 74 75 76 77 78 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01039 0.00013 0.00179 0.00250 0.00377 Eigenvalues --- 0.00634 0.00922 0.01278 0.01292 0.01492 Eigenvalues --- 0.01609 0.02198 0.02357 0.02654 0.03343 Eigenvalues --- 0.03424 0.03677 0.03722 0.03969 0.04008 Eigenvalues --- 0.04098 0.04212 0.04342 0.04360 0.04981 Eigenvalues --- 0.05279 0.05383 0.05607 0.06059 0.06464 Eigenvalues --- 0.06787 0.07257 0.07656 0.08458 0.09186 Eigenvalues --- 0.09348 0.11192 0.11668 0.13242 0.15079 Eigenvalues --- 0.15261 0.16153 0.16712 0.23615 0.28146 Eigenvalues --- 0.31754 0.35104 0.35452 0.36406 0.36960 Eigenvalues --- 0.37494 0.37597 0.37675 0.38054 0.38061 Eigenvalues --- 0.38332 0.39490 0.39833 0.40737 0.42806 Eigenvalues --- 0.43684 0.44853 0.45924 0.49975 0.52287 Eigenvalues --- 0.70929 0.90910 1.29173 1.32120 Eigenvectors required to have negative eigenvalues: R9 R13 D63 D6 D9 1 0.52387 0.45866 -0.21002 0.20546 0.17517 D62 D52 D61 D53 D54 1 -0.17325 0.16924 -0.16370 0.16243 0.15925 RFO step: Lambda0=2.358332777D-08 Lambda=-8.57885020D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00757176 RMS(Int)= 0.00002557 Iteration 2 RMS(Cart)= 0.00003349 RMS(Int)= 0.00000664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72214 0.00023 0.00000 0.00031 0.00031 2.72244 R2 2.99987 0.00011 0.00000 -0.00019 -0.00019 2.99968 R3 2.12618 0.00000 0.00000 -0.00002 -0.00002 2.12616 R4 2.11484 0.00001 0.00000 -0.00008 -0.00008 2.11477 R5 2.72437 -0.00002 0.00000 -0.00030 -0.00030 2.72406 R6 2.99036 0.00027 0.00000 0.00168 0.00168 2.99204 R7 2.11627 0.00004 0.00000 0.00013 0.00013 2.11640 R8 2.12643 -0.00003 0.00000 -0.00015 -0.00015 2.12628 R9 5.04005 -0.00007 0.00000 0.00154 0.00155 5.04160 R10 2.72449 0.00002 0.00000 -0.00048 -0.00048 2.72401 R11 2.72234 0.00004 0.00000 0.00016 0.00016 2.72250 R12 2.06994 0.00011 0.00000 0.00032 0.00032 2.07026 R13 5.03757 0.00001 0.00000 0.00400 0.00400 5.04157 R14 2.07041 -0.00001 0.00000 -0.00012 -0.00012 2.07030 R15 2.56917 -0.00012 0.00000 -0.00045 -0.00045 2.56872 R16 2.81915 0.00024 0.00000 0.00062 0.00062 2.81977 R17 2.05905 0.00000 0.00000 0.00003 0.00003 2.05909 R18 2.81949 0.00007 0.00000 0.00032 0.00032 2.81980 R19 2.05905 0.00001 0.00000 0.00003 0.00003 2.05908 R20 2.12652 0.00000 0.00000 -0.00023 -0.00023 2.12629 R21 2.11635 -0.00003 0.00000 -0.00001 -0.00001 2.11634 R22 2.11464 0.00000 0.00000 0.00017 0.00017 2.11481 R23 2.12620 0.00000 0.00000 -0.00004 -0.00004 2.12616 R24 2.66519 -0.00015 0.00000 -0.00034 -0.00033 2.66485 R25 2.30309 0.00002 0.00000 -0.00004 -0.00004 2.30306 R26 2.66480 -0.00004 0.00000 0.00001 0.00002 2.66481 R27 2.30312 -0.00003 0.00000 -0.00006 -0.00006 2.30306 A1 1.95966 -0.00002 0.00000 0.00024 0.00021 1.95986 A2 1.93356 -0.00002 0.00000 -0.00094 -0.00093 1.93263 A3 1.95645 0.00005 0.00000 0.00088 0.00089 1.95734 A4 1.81351 0.00006 0.00000 0.00086 0.00087 1.81438 A5 1.90978 -0.00006 0.00000 -0.00137 -0.00136 1.90842 A6 1.88424 -0.00001 0.00000 0.00031 0.00030 1.88455 A7 1.96085 0.00000 0.00000 0.00043 0.00040 1.96126 A8 1.95401 0.00001 0.00000 0.00004 0.00005 1.95406 A9 1.93076 0.00001 0.00000 0.00038 0.00039 1.93115 A10 1.90869 0.00000 0.00000 -0.00006 -0.00006 1.90863 A11 1.81902 -0.00002 0.00000 -0.00135 -0.00134 1.81769 A12 1.88438 0.00001 0.00000 0.00047 0.00047 1.88485 A13 1.92787 -0.00007 0.00000 -0.00494 -0.00494 1.92293 A14 1.68242 0.00001 0.00000 0.00283 0.00283 1.68524 A15 1.07565 0.00000 0.00000 -0.00170 -0.00170 1.07395 A16 2.07515 -0.00001 0.00000 0.00090 0.00089 2.07604 A17 2.09008 0.00001 0.00000 0.00030 0.00029 2.09037 A18 2.11752 0.00000 0.00000 -0.00130 -0.00130 2.11623 A19 2.07666 -0.00002 0.00000 -0.00060 -0.00059 2.07607 A20 1.67775 0.00002 0.00000 0.00853 0.00852 1.68627 A21 2.11584 0.00005 0.00000 0.00043 0.00043 2.11627 A22 1.92984 -0.00008 0.00000 -0.00873 -0.00873 1.92111 A23 2.09021 -0.00004 0.00000 0.00011 0.00008 2.09030 A24 1.07676 0.00002 0.00000 -0.00228 -0.00227 1.07449 A25 1.82194 0.00003 0.00000 -0.00017 -0.00018 1.82176 A26 1.61827 -0.00004 0.00000 -0.00384 -0.00384 1.61443 A27 1.37890 0.00003 0.00000 0.00407 0.00407 1.38297 A28 1.88191 0.00006 0.00000 0.00037 0.00037 1.88228 A29 2.26001 -0.00005 0.00000 -0.00030 -0.00031 2.25970 A30 2.13769 -0.00002 0.00000 -0.00015 -0.00014 2.13755 A31 1.81963 0.00007 0.00000 0.00059 0.00059 1.82022 A32 1.61905 -0.00006 0.00000 -0.00354 -0.00354 1.61551 A33 1.38168 0.00000 0.00000 0.00215 0.00215 1.38383 A34 1.88234 0.00000 0.00000 -0.00004 -0.00004 1.88231 A35 2.25916 0.00002 0.00000 0.00057 0.00056 2.25972 A36 2.13796 -0.00002 0.00000 -0.00051 -0.00050 2.13746 A37 1.96086 0.00002 0.00000 0.00024 0.00022 1.96108 A38 1.81807 0.00000 0.00000 -0.00021 -0.00021 1.81786 A39 1.90945 -0.00002 0.00000 -0.00111 -0.00110 1.90834 A40 1.93000 0.00001 0.00000 0.00095 0.00095 1.93095 A41 1.95496 -0.00003 0.00000 -0.00051 -0.00051 1.95445 A42 1.88423 0.00001 0.00000 0.00070 0.00070 1.88493 A43 1.95893 0.00006 0.00000 0.00101 0.00099 1.95992 A44 1.90861 -0.00003 0.00000 0.00006 0.00006 1.90868 A45 1.81427 0.00001 0.00000 0.00002 0.00003 1.81430 A46 1.95818 -0.00001 0.00000 -0.00107 -0.00106 1.95712 A47 1.93226 -0.00003 0.00000 0.00050 0.00051 1.93276 A48 1.88490 0.00001 0.00000 -0.00048 -0.00049 1.88441 A49 1.89289 -0.00017 0.00000 -0.00062 -0.00062 1.89226 A50 2.35314 0.00017 0.00000 0.00071 0.00071 2.35385 A51 2.03716 -0.00001 0.00000 -0.00009 -0.00009 2.03707 A52 1.87501 0.00018 0.00000 0.00063 0.00063 1.87565 A53 1.89258 -0.00008 0.00000 -0.00034 -0.00034 1.89224 A54 2.35311 0.00012 0.00000 0.00075 0.00075 2.35386 A55 2.03749 -0.00005 0.00000 -0.00041 -0.00041 2.03708 D1 0.79524 -0.00001 0.00000 0.00615 0.00615 0.80140 D2 -1.25746 0.00008 0.00000 0.01120 0.01120 -1.24626 D3 -2.31315 0.00005 0.00000 0.00858 0.00859 -2.30456 D4 -1.22373 -0.00006 0.00000 0.00553 0.00554 -1.21819 D5 3.00675 0.00003 0.00000 0.01058 0.01058 3.01733 D6 1.95106 0.00001 0.00000 0.00796 0.00797 1.95903 D7 2.95342 -0.00007 0.00000 0.00519 0.00519 2.95861 D8 0.90072 0.00003 0.00000 0.01024 0.01023 0.91096 D9 -0.15497 0.00000 0.00000 0.00762 0.00762 -0.14735 D10 0.00923 -0.00001 0.00000 -0.01222 -0.01222 -0.00299 D11 2.19411 -0.00001 0.00000 -0.01284 -0.01284 2.18127 D12 -2.07967 -0.00002 0.00000 -0.01335 -0.01335 -2.09303 D13 2.09960 -0.00001 0.00000 -0.01269 -0.01269 2.08691 D14 -1.99870 -0.00001 0.00000 -0.01331 -0.01331 -2.01202 D15 0.01070 -0.00002 0.00000 -0.01383 -0.01383 -0.00313 D16 -2.17480 -0.00002 0.00000 -0.01251 -0.01250 -2.18730 D17 0.01008 -0.00002 0.00000 -0.01312 -0.01312 -0.00305 D18 2.01949 -0.00003 0.00000 -0.01364 -0.01364 2.00585 D19 -0.80339 0.00004 0.00000 0.00475 0.00474 -0.79865 D20 1.11246 0.00000 0.00000 0.00907 0.00906 1.12152 D21 2.30550 -0.00002 0.00000 0.00236 0.00236 2.30786 D22 -2.95918 0.00004 0.00000 0.00447 0.00447 -2.95470 D23 -1.04333 -0.00001 0.00000 0.00880 0.00879 -1.03453 D24 0.14971 -0.00002 0.00000 0.00209 0.00209 0.15180 D25 1.22140 0.00002 0.00000 0.00358 0.00358 1.22498 D26 3.13725 -0.00002 0.00000 0.00790 0.00790 -3.13804 D27 -1.95289 -0.00004 0.00000 0.00119 0.00119 -1.95170 D28 0.00486 -0.00001 0.00000 -0.00805 -0.00806 -0.00320 D29 2.09440 0.00002 0.00000 -0.00692 -0.00693 2.08747 D30 -2.17785 0.00002 0.00000 -0.00672 -0.00672 -2.18458 D31 2.18575 -0.00001 0.00000 -0.00774 -0.00774 2.17801 D32 -2.00789 0.00002 0.00000 -0.00661 -0.00661 -2.01450 D33 0.00304 0.00003 0.00000 -0.00641 -0.00641 -0.00337 D34 -2.08618 -0.00001 0.00000 -0.00790 -0.00791 -2.09409 D35 0.00336 0.00002 0.00000 -0.00678 -0.00678 -0.00342 D36 2.01429 0.00002 0.00000 -0.00657 -0.00657 2.00772 D37 1.03007 -0.00003 0.00000 0.00359 0.00359 1.03366 D38 -0.87588 -0.00002 0.00000 0.00456 0.00455 -0.87132 D39 -3.01520 -0.00001 0.00000 0.00452 0.00452 -3.01068 D40 -1.13610 0.00001 0.00000 0.00300 0.00301 -1.13309 D41 -3.04205 0.00002 0.00000 0.00397 0.00397 -3.03807 D42 1.10181 0.00003 0.00000 0.00393 0.00394 1.10575 D43 3.01293 0.00002 0.00000 0.00576 0.00576 3.01869 D44 1.10698 0.00003 0.00000 0.00672 0.00673 1.11371 D45 -1.03234 0.00004 0.00000 0.00669 0.00669 -1.02565 D46 -1.11919 0.00003 0.00000 0.00123 0.00124 -1.11795 D47 3.14087 0.00000 0.00000 0.00075 0.00075 -3.14157 D48 1.03833 0.00000 0.00000 -0.00045 -0.00045 1.03788 D49 0.80035 -0.00002 0.00000 0.00184 0.00184 0.80219 D50 -1.22278 -0.00004 0.00000 0.00135 0.00135 -1.22143 D51 2.95787 -0.00005 0.00000 0.00016 0.00015 2.95802 D52 -2.31000 0.00005 0.00000 0.00547 0.00547 -2.30453 D53 1.95006 0.00003 0.00000 0.00499 0.00499 1.95505 D54 -0.15248 0.00002 0.00000 0.00379 0.00379 -0.14869 D55 1.24569 -0.00005 0.00000 0.00512 0.00512 1.25080 D56 -0.91172 -0.00004 0.00000 0.00509 0.00509 -0.90663 D57 -3.01886 -0.00002 0.00000 0.00608 0.00608 -3.01278 D58 -0.80718 0.00004 0.00000 0.00883 0.00883 -0.79835 D59 -2.96458 0.00005 0.00000 0.00880 0.00880 -2.95578 D60 1.21146 0.00007 0.00000 0.00979 0.00979 1.22125 D61 2.30266 -0.00004 0.00000 0.00517 0.00516 2.30782 D62 0.14526 -0.00003 0.00000 0.00514 0.00514 0.15039 D63 -1.96188 -0.00001 0.00000 0.00613 0.00613 -1.95576 D64 1.13567 -0.00007 0.00000 -0.00210 -0.00212 1.13355 D65 3.04126 -0.00001 0.00000 -0.00284 -0.00285 3.03841 D66 -1.10254 -0.00003 0.00000 -0.00250 -0.00251 -1.10506 D67 -1.03052 -0.00003 0.00000 -0.00255 -0.00254 -1.03306 D68 0.87507 0.00003 0.00000 -0.00329 -0.00328 0.87179 D69 3.01445 0.00001 0.00000 -0.00295 -0.00293 3.01151 D70 -3.01289 -0.00003 0.00000 -0.00597 -0.00598 -3.01888 D71 -1.10730 0.00003 0.00000 -0.00672 -0.00672 -1.11402 D72 1.03208 0.00002 0.00000 -0.00637 -0.00638 1.02570 D73 0.00078 0.00002 0.00000 -0.00125 -0.00125 -0.00048 D74 1.70609 -0.00003 0.00000 -0.00492 -0.00492 1.70117 D75 -1.52787 -0.00004 0.00000 -0.00468 -0.00468 -1.53255 D76 -1.70438 0.00003 0.00000 0.00290 0.00289 -1.70149 D77 0.00093 -0.00002 0.00000 -0.00077 -0.00077 0.00016 D78 3.05016 -0.00003 0.00000 -0.00054 -0.00054 3.04962 D79 1.52784 0.00007 0.00000 0.00389 0.00389 1.53173 D80 -3.05003 0.00003 0.00000 0.00022 0.00022 -3.04981 D81 -0.00080 0.00002 0.00000 0.00046 0.00046 -0.00035 D82 -1.85703 0.00000 0.00000 0.00240 0.00241 -1.85462 D83 1.28169 0.00001 0.00000 0.00311 0.00312 1.28481 D84 -0.00597 0.00002 0.00000 0.00094 0.00094 -0.00503 D85 3.13275 0.00004 0.00000 0.00165 0.00165 3.13440 D86 3.05273 -0.00002 0.00000 0.00002 0.00002 3.05275 D87 -0.09173 -0.00001 0.00000 0.00073 0.00073 -0.09101 D88 1.85335 0.00006 0.00000 -0.00025 -0.00025 1.85309 D89 -1.28559 0.00003 0.00000 -0.00088 -0.00089 -1.28647 D90 0.00440 0.00001 0.00000 0.00036 0.00036 0.00475 D91 -3.13453 -0.00002 0.00000 -0.00027 -0.00027 -3.13481 D92 -3.05264 0.00002 0.00000 0.00008 0.00008 -3.05256 D93 0.09161 -0.00002 0.00000 -0.00056 -0.00055 0.09106 D94 0.00862 -0.00001 0.00000 -0.00070 -0.00070 0.00792 D95 -3.13069 -0.00002 0.00000 -0.00126 -0.00126 -3.13196 D96 -0.00806 0.00000 0.00000 0.00023 0.00023 -0.00782 D97 3.13142 0.00003 0.00000 0.00074 0.00074 3.13216 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.037439 0.001800 NO RMS Displacement 0.007571 0.001200 NO Predicted change in Energy=-4.294110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388490 -0.529881 2.398002 2 6 0 2.964410 -0.950787 0.019963 3 6 0 2.466230 1.393997 0.778399 4 6 0 2.141256 -1.237956 1.167965 5 6 0 -0.331612 -0.317089 0.774872 6 6 0 -0.167267 1.017605 0.576640 7 6 0 3.158448 0.603870 -0.208723 8 6 0 2.578622 1.029118 2.167572 9 6 0 -0.431941 -0.969246 -0.563470 10 8 0 -0.327600 0.028695 -1.554343 11 6 0 -0.157240 1.263568 -0.895091 12 8 0 -0.037806 2.249716 -1.601169 13 8 0 -0.574597 -2.115229 -0.952913 14 1 0 3.362170 -0.857064 2.857115 15 1 0 1.577991 -0.697124 3.151311 16 1 0 2.557163 -1.415413 -0.914149 17 1 0 4.009349 -1.338598 0.174030 18 1 0 1.841248 2.235794 0.460647 19 1 0 1.322649 -1.961081 1.083049 20 1 0 -0.465152 -0.867860 1.705513 21 1 0 -0.133603 1.827120 1.305214 22 1 0 4.270432 0.756846 -0.130454 23 1 0 2.845435 0.867310 -1.251240 24 1 0 1.854837 1.590184 2.810802 25 1 0 3.616050 1.235476 2.551032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482723 0.000000 3 C 2.516041 2.514243 0.000000 4 C 1.440655 1.441512 2.680401 0.000000 5 C 3.174711 3.440236 3.279596 2.667882 0.000000 6 C 3.499138 3.740569 2.667899 3.281235 1.359306 7 C 2.945037 1.583321 1.441484 2.514413 3.741142 8 C 1.587364 2.946367 1.440684 2.515974 3.495905 9 C 4.113173 3.446147 3.973025 3.113103 1.492158 10 O 4.828062 3.778248 3.887315 3.887238 2.354745 11 C 4.532291 3.935149 3.114511 3.974533 2.306005 12 O 5.441180 4.678097 3.558763 4.957849 3.510040 13 O 4.745719 3.850582 4.955677 3.555782 2.505512 14 H 1.125116 2.866431 3.192341 2.118712 4.274499 15 H 1.119086 3.433925 3.285189 2.131532 3.072210 16 H 3.432632 1.119952 3.281123 2.130649 3.521950 17 H 2.868320 1.125181 3.195865 2.118445 4.499827 18 H 3.420786 3.407345 1.095533 3.557703 3.367086 19 H 2.216631 2.201414 3.557687 1.095553 2.352502 20 H 2.955849 3.822283 3.816876 2.686874 1.089622 21 H 3.620855 4.355034 2.687799 3.819491 2.217679 22 H 3.404477 2.155071 2.118282 3.193512 4.811628 23 H 3.934198 2.221619 2.130876 3.283378 3.949881 24 H 2.224829 3.934014 2.131421 3.283189 3.544469 25 H 2.155645 3.407446 2.118831 3.194646 4.598830 6 7 8 9 10 6 C 0.000000 7 C 3.442144 0.000000 8 C 3.173501 2.482702 0.000000 9 C 2.305967 3.935915 4.529408 0.000000 10 O 2.354727 3.780747 4.826968 1.410179 0.000000 11 C 1.492176 3.449651 4.113370 2.273960 1.410158 12 O 2.505535 3.855354 4.747522 3.404979 2.240336 13 O 3.510000 4.677921 5.437567 1.218726 2.240343 14 H 4.601291 3.402234 2.155713 5.109625 5.818929 15 H 3.551782 3.934496 2.224616 4.232431 5.128477 16 H 3.945193 2.221862 3.933598 3.042496 3.288945 17 H 4.812267 2.154928 3.409878 4.517232 4.864761 18 H 2.351929 2.201420 2.216615 4.060602 3.692611 19 H 3.368809 3.408490 3.419788 2.602566 3.693017 20 H 2.217672 4.354396 3.616156 2.271490 3.383696 21 H 1.089619 3.824388 2.955780 3.376485 3.383642 22 H 4.501239 1.125183 2.866579 5.027843 4.868220 23 H 3.527054 1.119919 3.433023 3.819314 3.295952 24 H 3.067284 3.433621 1.119110 4.813081 5.124039 25 H 4.273077 2.867852 1.125114 5.563017 5.819176 11 12 13 14 15 11 C 0.000000 12 O 1.218728 0.000000 13 O 3.404967 4.445349 0.000000 14 H 5.564385 6.410009 5.621159 0.000000 15 H 4.819617 5.820716 4.846577 1.815331 0.000000 16 H 3.813829 4.543020 3.209232 3.896437 4.242957 17 H 5.027401 5.692697 4.783902 2.801724 3.897075 18 H 2.603306 2.789645 5.173573 4.197861 3.988858 19 H 4.062201 5.175585 2.787193 2.919899 2.437313 20 H 3.376528 4.564653 2.938560 3.996836 2.508768 21 H 2.271452 2.938507 4.564617 4.672652 3.565030 22 H 4.521695 4.790885 5.692061 3.514998 4.487009 23 H 3.049578 3.216609 4.547654 4.485428 4.841108 24 H 4.229513 4.845882 5.813586 2.874582 2.329027 25 H 5.110213 5.623177 6.408305 2.129992 2.872100 16 17 18 19 20 16 H 0.000000 17 H 1.816281 0.000000 18 H 3.966599 4.190358 0.000000 19 H 2.410514 2.903818 4.274353 0.000000 20 H 4.036934 4.752704 4.062246 2.186053 0.000000 21 H 4.762333 5.335298 2.186400 4.064542 2.744647 22 H 2.875443 2.133485 2.904759 4.189169 5.332561 23 H 2.325415 2.872651 2.410747 3.970842 4.765837 24 H 4.837575 4.491353 2.437258 3.984952 3.556121 25 H 4.489536 3.525717 2.918950 4.199124 4.668526 21 22 23 24 25 21 H 0.000000 22 H 4.754173 0.000000 23 H 4.041208 1.816310 0.000000 24 H 2.505360 3.896221 4.243115 0.000000 25 H 3.995248 2.801369 3.897008 1.815261 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372355 -0.792423 0.810288 2 6 0 1.356223 -0.791407 -1.454969 3 6 0 1.419965 1.340742 -0.124069 4 6 0 1.421416 -1.339658 -0.123381 5 6 0 -0.770111 -0.678950 1.247119 6 6 0 -0.771623 0.680355 1.246521 7 6 0 1.357881 0.791914 -1.455538 8 6 0 2.369840 0.794939 0.811562 9 6 0 -1.672968 -1.137742 0.151265 10 8 0 -2.209958 -0.001630 -0.488653 11 6 0 -1.675679 1.136216 0.150408 12 8 0 -2.024556 2.221341 -0.280969 13 8 0 -2.019101 -2.224004 -0.279454 14 1 0 3.423317 -1.061877 0.512362 15 1 0 2.202603 -1.164218 1.852068 16 1 0 0.461179 -1.161875 -2.017056 17 1 0 2.274822 -1.067564 -2.043139 18 1 0 0.727326 2.137433 0.168725 19 1 0 0.730073 -2.136918 0.170994 20 1 0 -0.296003 -1.370781 1.942725 21 1 0 -0.299306 1.373864 1.941669 22 1 0 2.279024 1.065916 -2.040735 23 1 0 0.465447 1.163532 -2.020941 24 1 0 2.195752 1.164798 1.853342 25 1 0 3.420888 1.068108 0.517353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1502830 0.7171629 0.5888441 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0752032857 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000460 -0.001252 0.000326 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699423630812E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 -0.000025328 0.000002786 0.000011300 2 6 -0.000013304 -0.000028827 -0.000021788 3 6 0.000049528 0.000010819 -0.000001507 4 6 0.000026671 0.000017443 0.000001364 5 6 0.000046188 0.000024573 0.000019287 6 6 0.000021050 -0.000035419 0.000024497 7 6 -0.000011386 0.000013307 -0.000015363 8 6 -0.000027292 0.000004270 0.000008745 9 6 0.000006529 -0.000003882 -0.000024136 10 8 -0.000008405 -0.000004831 0.000034396 11 6 0.000014384 0.000003340 -0.000015515 12 8 -0.000000728 -0.000010644 0.000004065 13 8 -0.000002942 0.000001623 -0.000007350 14 1 0.000002660 -0.000001068 -0.000003146 15 1 -0.000010457 -0.000011930 -0.000003402 16 1 0.000007033 -0.000004420 -0.000005155 17 1 -0.000002948 -0.000004491 -0.000001725 18 1 -0.000029411 0.000002247 0.000004762 19 1 -0.000016234 0.000008031 0.000010416 20 1 -0.000021714 0.000004918 -0.000005771 21 1 -0.000009157 0.000000687 -0.000001777 22 1 0.000001505 0.000003229 -0.000002653 23 1 0.000003416 0.000004501 -0.000000081 24 1 -0.000002530 0.000010272 -0.000005226 25 1 0.000002874 -0.000006536 -0.000004235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049528 RMS 0.000015416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029282 RMS 0.000008116 Search for a saddle point. Step number 85 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 42 43 45 46 51 52 53 54 57 65 66 68 69 70 72 73 74 75 76 77 78 82 83 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01037 0.00042 0.00166 0.00243 0.00411 Eigenvalues --- 0.00630 0.00915 0.01270 0.01287 0.01458 Eigenvalues --- 0.01592 0.02175 0.02301 0.02643 0.03333 Eigenvalues --- 0.03421 0.03673 0.03721 0.03963 0.04000 Eigenvalues --- 0.04097 0.04213 0.04340 0.04360 0.04978 Eigenvalues --- 0.05268 0.05382 0.05596 0.05937 0.06463 Eigenvalues --- 0.06786 0.07255 0.07655 0.08457 0.09175 Eigenvalues --- 0.09351 0.11189 0.11659 0.13232 0.14878 Eigenvalues --- 0.15249 0.16143 0.16685 0.23643 0.28154 Eigenvalues --- 0.31763 0.35088 0.35447 0.36407 0.36961 Eigenvalues --- 0.37491 0.37597 0.37674 0.38054 0.38060 Eigenvalues --- 0.38332 0.39488 0.39831 0.40736 0.42807 Eigenvalues --- 0.43682 0.44844 0.45922 0.49972 0.52305 Eigenvalues --- 0.70916 0.90709 1.29173 1.32121 Eigenvectors required to have negative eigenvalues: R9 R13 D63 D6 D9 1 0.52228 0.46869 -0.20818 0.20572 0.17677 D27 D62 D24 D61 A24 1 -0.17232 -0.17202 -0.16500 -0.16118 -0.15991 RFO step: Lambda0=1.404441960D-09 Lambda=-1.18464099D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036852 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72244 0.00000 0.00000 -0.00004 -0.00004 2.72240 R2 2.99968 0.00001 0.00000 0.00005 0.00005 2.99973 R3 2.12616 0.00000 0.00000 0.00001 0.00001 2.12617 R4 2.11477 0.00001 0.00000 0.00000 0.00000 2.11477 R5 2.72406 0.00002 0.00000 0.00005 0.00005 2.72411 R6 2.99204 0.00003 0.00000 -0.00009 -0.00009 2.99195 R7 2.11640 0.00000 0.00000 0.00001 0.00001 2.11642 R8 2.12628 0.00000 0.00000 0.00001 0.00001 2.12629 R9 5.04160 -0.00002 0.00000 0.00006 0.00006 5.04166 R10 2.72401 0.00001 0.00000 0.00002 0.00002 2.72403 R11 2.72250 0.00000 0.00000 -0.00001 -0.00001 2.72249 R12 2.07026 0.00002 0.00000 0.00004 0.00004 2.07030 R13 5.04157 -0.00003 0.00000 -0.00032 -0.00032 5.04125 R14 2.07030 0.00001 0.00000 0.00002 0.00002 2.07032 R15 2.56872 -0.00003 0.00000 -0.00007 -0.00007 2.56864 R16 2.81977 0.00001 0.00000 0.00008 0.00008 2.81985 R17 2.05909 0.00000 0.00000 0.00000 0.00000 2.05908 R18 2.81980 0.00000 0.00000 0.00003 0.00003 2.81983 R19 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R20 2.12629 0.00000 0.00000 0.00001 0.00001 2.12630 R21 2.11634 0.00000 0.00000 0.00000 0.00000 2.11634 R22 2.11481 0.00000 0.00000 -0.00001 -0.00001 2.11480 R23 2.12616 0.00000 0.00000 0.00000 0.00000 2.12616 R24 2.66485 -0.00003 0.00000 -0.00006 -0.00006 2.66479 R25 2.30306 0.00000 0.00000 0.00000 0.00000 2.30306 R26 2.66481 -0.00001 0.00000 -0.00001 -0.00001 2.66480 R27 2.30306 -0.00001 0.00000 -0.00001 -0.00001 2.30305 A1 1.95986 0.00000 0.00000 0.00001 0.00001 1.95987 A2 1.93263 0.00000 0.00000 -0.00003 -0.00003 1.93260 A3 1.95734 -0.00001 0.00000 -0.00008 -0.00008 1.95726 A4 1.81438 0.00000 0.00000 -0.00006 -0.00006 1.81432 A5 1.90842 0.00001 0.00000 0.00013 0.00013 1.90855 A6 1.88455 0.00000 0.00000 0.00004 0.00004 1.88458 A7 1.96126 -0.00001 0.00000 0.00001 0.00001 1.96127 A8 1.95406 0.00001 0.00000 0.00003 0.00003 1.95409 A9 1.93115 0.00000 0.00000 -0.00004 -0.00004 1.93111 A10 1.90863 0.00001 0.00000 0.00007 0.00007 1.90870 A11 1.81769 0.00000 0.00000 0.00003 0.00003 1.81771 A12 1.88485 -0.00001 0.00000 -0.00010 -0.00010 1.88475 A13 1.92293 0.00000 0.00000 0.00041 0.00041 1.92334 A14 1.68524 -0.00002 0.00000 -0.00059 -0.00059 1.68465 A15 1.07395 0.00000 0.00000 -0.00007 -0.00007 1.07388 A16 2.07604 0.00002 0.00000 -0.00005 -0.00005 2.07600 A17 2.09037 0.00000 0.00000 0.00010 0.00010 2.09047 A18 2.11623 -0.00002 0.00000 -0.00006 -0.00006 2.11616 A19 2.07607 0.00002 0.00000 0.00011 0.00011 2.07619 A20 1.68627 -0.00002 0.00000 -0.00025 -0.00025 1.68602 A21 2.11627 -0.00002 0.00000 -0.00012 -0.00012 2.11614 A22 1.92111 0.00000 0.00000 0.00024 0.00024 1.92135 A23 2.09030 0.00000 0.00000 0.00001 0.00001 2.09030 A24 1.07449 0.00000 0.00000 -0.00019 -0.00019 1.07430 A25 1.82176 0.00000 0.00000 -0.00024 -0.00024 1.82152 A26 1.61443 -0.00001 0.00000 -0.00005 -0.00005 1.61438 A27 1.38297 0.00001 0.00000 0.00057 0.00057 1.38354 A28 1.88228 0.00000 0.00000 0.00001 0.00001 1.88229 A29 2.25970 0.00000 0.00000 -0.00006 -0.00006 2.25964 A30 2.13755 0.00000 0.00000 0.00002 0.00002 2.13756 A31 1.82022 0.00001 0.00000 0.00027 0.00027 1.82049 A32 1.61551 -0.00001 0.00000 -0.00039 -0.00039 1.61512 A33 1.38383 0.00000 0.00000 0.00014 0.00014 1.38397 A34 1.88231 0.00000 0.00000 0.00002 0.00002 1.88233 A35 2.25972 0.00000 0.00000 0.00001 0.00001 2.25973 A36 2.13746 0.00000 0.00000 -0.00004 -0.00004 2.13742 A37 1.96108 0.00000 0.00000 0.00002 0.00002 1.96110 A38 1.81786 0.00000 0.00000 0.00008 0.00008 1.81794 A39 1.90834 0.00000 0.00000 -0.00001 -0.00001 1.90833 A40 1.93095 0.00000 0.00000 -0.00004 -0.00004 1.93091 A41 1.95445 0.00000 0.00000 0.00001 0.00001 1.95446 A42 1.88493 0.00000 0.00000 -0.00005 -0.00005 1.88487 A43 1.95992 0.00000 0.00000 -0.00002 -0.00002 1.95989 A44 1.90868 0.00001 0.00000 0.00012 0.00012 1.90880 A45 1.81430 0.00000 0.00000 -0.00009 -0.00009 1.81421 A46 1.95712 -0.00001 0.00000 -0.00001 -0.00001 1.95712 A47 1.93276 0.00000 0.00000 -0.00003 -0.00003 1.93273 A48 1.88441 0.00000 0.00000 0.00002 0.00002 1.88444 A49 1.89226 -0.00001 0.00000 -0.00005 -0.00005 1.89221 A50 2.35385 0.00001 0.00000 0.00008 0.00008 2.35394 A51 2.03707 0.00000 0.00000 -0.00003 -0.00003 2.03704 A52 1.87565 0.00001 0.00000 0.00007 0.00007 1.87572 A53 1.89224 0.00000 0.00000 -0.00005 -0.00005 1.89219 A54 2.35386 0.00001 0.00000 0.00006 0.00006 2.35392 A55 2.03708 0.00000 0.00000 -0.00001 -0.00001 2.03708 D1 0.80140 -0.00001 0.00000 -0.00004 -0.00004 0.80135 D2 -1.24626 -0.00001 0.00000 -0.00021 -0.00021 -1.24648 D3 -2.30456 0.00000 0.00000 0.00015 0.00015 -2.30442 D4 -1.21819 0.00000 0.00000 0.00004 0.00004 -1.21815 D5 3.01733 -0.00001 0.00000 -0.00013 -0.00013 3.01721 D6 1.95903 0.00001 0.00000 0.00024 0.00024 1.95927 D7 2.95861 0.00000 0.00000 0.00008 0.00008 2.95869 D8 0.91096 0.00000 0.00000 -0.00010 -0.00010 0.91086 D9 -0.14735 0.00001 0.00000 0.00027 0.00027 -0.14708 D10 -0.00299 0.00000 0.00000 -0.00021 -0.00021 -0.00320 D11 2.18127 0.00000 0.00000 -0.00014 -0.00014 2.18113 D12 -2.09303 0.00000 0.00000 -0.00011 -0.00011 -2.09313 D13 2.08691 0.00000 0.00000 -0.00028 -0.00028 2.08663 D14 -2.01202 -0.00001 0.00000 -0.00021 -0.00021 -2.01223 D15 -0.00313 0.00000 0.00000 -0.00017 -0.00017 -0.00330 D16 -2.18730 0.00001 0.00000 -0.00021 -0.00021 -2.18751 D17 -0.00305 0.00000 0.00000 -0.00014 -0.00014 -0.00318 D18 2.00585 0.00001 0.00000 -0.00010 -0.00010 2.00574 D19 -0.79865 0.00001 0.00000 0.00049 0.00049 -0.79815 D20 1.12152 0.00000 0.00000 0.00041 0.00041 1.12193 D21 2.30786 0.00000 0.00000 0.00030 0.00030 2.30816 D22 -2.95470 0.00001 0.00000 0.00037 0.00037 -2.95433 D23 -1.03453 0.00000 0.00000 0.00029 0.00029 -1.03424 D24 0.15180 0.00000 0.00000 0.00018 0.00018 0.15198 D25 1.22498 0.00001 0.00000 0.00051 0.00051 1.22549 D26 -3.13804 0.00000 0.00000 0.00043 0.00043 -3.13761 D27 -1.95170 0.00000 0.00000 0.00031 0.00031 -1.95139 D28 -0.00320 0.00000 0.00000 -0.00064 -0.00064 -0.00384 D29 2.08747 0.00000 0.00000 -0.00064 -0.00064 2.08683 D30 -2.18458 0.00000 0.00000 -0.00067 -0.00067 -2.18524 D31 2.17801 0.00000 0.00000 -0.00055 -0.00055 2.17746 D32 -2.01450 0.00000 0.00000 -0.00054 -0.00054 -2.01505 D33 -0.00337 0.00000 0.00000 -0.00057 -0.00057 -0.00394 D34 -2.09409 0.00000 0.00000 -0.00061 -0.00061 -2.09471 D35 -0.00342 0.00000 0.00000 -0.00061 -0.00061 -0.00403 D36 2.00772 0.00000 0.00000 -0.00064 -0.00064 2.00708 D37 1.03366 0.00000 0.00000 -0.00049 -0.00049 1.03317 D38 -0.87132 0.00001 0.00000 -0.00044 -0.00044 -0.87176 D39 -3.01068 0.00000 0.00000 -0.00046 -0.00046 -3.01115 D40 -1.13309 -0.00001 0.00000 -0.00029 -0.00029 -1.13338 D41 -3.03807 0.00000 0.00000 -0.00024 -0.00024 -3.03831 D42 1.10575 -0.00001 0.00000 -0.00026 -0.00026 1.10549 D43 3.01869 0.00000 0.00000 -0.00056 -0.00056 3.01813 D44 1.11371 0.00000 0.00000 -0.00051 -0.00051 1.11320 D45 -1.02565 0.00000 0.00000 -0.00054 -0.00054 -1.02619 D46 -1.11795 0.00001 0.00000 0.00088 0.00088 -1.11707 D47 -3.14157 0.00000 0.00000 0.00081 0.00081 -3.14076 D48 1.03788 0.00001 0.00000 0.00090 0.00090 1.03878 D49 0.80219 -0.00001 0.00000 0.00040 0.00040 0.80258 D50 -1.22143 -0.00001 0.00000 0.00032 0.00032 -1.22111 D51 2.95802 -0.00001 0.00000 0.00041 0.00041 2.95843 D52 -2.30453 0.00000 0.00000 0.00075 0.00075 -2.30377 D53 1.95505 0.00000 0.00000 0.00067 0.00067 1.95572 D54 -0.14869 0.00001 0.00000 0.00076 0.00076 -0.14792 D55 1.25080 0.00000 0.00000 0.00015 0.00015 1.25095 D56 -0.90663 0.00000 0.00000 0.00001 0.00001 -0.90662 D57 -3.01278 0.00000 0.00000 0.00001 0.00001 -3.01277 D58 -0.79835 0.00001 0.00000 0.00007 0.00007 -0.79828 D59 -2.95578 0.00000 0.00000 -0.00007 -0.00007 -2.95585 D60 1.22125 0.00000 0.00000 -0.00007 -0.00007 1.22118 D61 2.30782 -0.00001 0.00000 -0.00029 -0.00029 2.30753 D62 0.15039 -0.00001 0.00000 -0.00043 -0.00043 0.14997 D63 -1.95576 -0.00001 0.00000 -0.00043 -0.00043 -1.95619 D64 1.13355 0.00001 0.00000 0.00000 0.00000 1.13355 D65 3.03841 0.00001 0.00000 -0.00004 -0.00004 3.03837 D66 -1.10506 0.00001 0.00000 -0.00005 -0.00005 -1.10511 D67 -1.03306 -0.00001 0.00000 -0.00010 -0.00010 -1.03316 D68 0.87179 -0.00001 0.00000 -0.00013 -0.00013 0.87166 D69 3.01151 -0.00001 0.00000 -0.00014 -0.00014 3.01137 D70 -3.01888 0.00000 0.00000 0.00003 0.00003 -3.01884 D71 -1.11402 0.00000 0.00000 0.00000 0.00000 -1.11402 D72 1.02570 0.00000 0.00000 -0.00001 -0.00001 1.02569 D73 -0.00048 0.00000 0.00000 0.00014 0.00014 -0.00034 D74 1.70117 -0.00001 0.00000 -0.00018 -0.00018 1.70099 D75 -1.53255 -0.00001 0.00000 -0.00027 -0.00027 -1.53282 D76 -1.70149 0.00001 0.00000 0.00027 0.00027 -1.70121 D77 0.00016 0.00000 0.00000 -0.00005 -0.00005 0.00011 D78 3.04962 0.00000 0.00000 -0.00014 -0.00014 3.04949 D79 1.53173 0.00001 0.00000 0.00067 0.00067 1.53240 D80 -3.04981 0.00000 0.00000 0.00035 0.00035 -3.04946 D81 -0.00035 0.00000 0.00000 0.00026 0.00026 -0.00009 D82 -1.85462 0.00000 0.00000 0.00031 0.00031 -1.85431 D83 1.28481 0.00001 0.00000 0.00040 0.00040 1.28521 D84 -0.00503 0.00000 0.00000 0.00004 0.00004 -0.00499 D85 3.13440 0.00000 0.00000 0.00013 0.00013 3.13453 D86 3.05275 -0.00001 0.00000 -0.00033 -0.00033 3.05242 D87 -0.09101 0.00000 0.00000 -0.00024 -0.00024 -0.09125 D88 1.85309 0.00001 0.00000 0.00020 0.00020 1.85329 D89 -1.28647 0.00000 0.00000 0.00010 0.00010 -1.28637 D90 0.00475 0.00000 0.00000 0.00004 0.00004 0.00480 D91 -3.13481 0.00000 0.00000 -0.00006 -0.00006 -3.13487 D92 -3.05256 0.00000 0.00000 0.00012 0.00012 -3.05244 D93 0.09106 0.00000 0.00000 0.00002 0.00002 0.09108 D94 0.00792 0.00000 0.00000 -0.00001 -0.00001 0.00791 D95 -3.13196 0.00000 0.00000 -0.00008 -0.00008 -3.13204 D96 -0.00782 0.00000 0.00000 -0.00002 -0.00002 -0.00784 D97 3.13216 0.00000 0.00000 0.00006 0.00006 3.13222 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002194 0.001800 NO RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-5.853070D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388283 -0.529704 2.397775 2 6 0 2.964434 -0.950731 0.019722 3 6 0 2.466366 1.394082 0.778076 4 6 0 2.141259 -1.237843 1.167757 5 6 0 -0.331637 -0.317313 0.775194 6 6 0 -0.167174 1.017346 0.577095 7 6 0 3.158948 0.603853 -0.208721 8 6 0 2.578337 1.029326 2.167311 9 6 0 -0.432029 -0.969368 -0.563238 10 8 0 -0.327543 0.028671 -1.553954 11 6 0 -0.157051 1.263475 -0.894624 12 8 0 -0.037553 2.249654 -1.600637 13 8 0 -0.574898 -2.115259 -0.952872 14 1 0 3.361982 -0.856752 2.856954 15 1 0 1.577716 -0.697126 3.150974 16 1 0 2.557060 -1.415161 -0.914440 17 1 0 4.009251 -1.338926 0.173681 18 1 0 1.841159 2.235651 0.460084 19 1 0 1.322588 -1.960914 1.082859 20 1 0 -0.465554 -0.868066 1.705791 21 1 0 -0.133548 1.826810 1.305726 22 1 0 4.270920 0.756654 -0.129838 23 1 0 2.846596 0.867438 -1.251400 24 1 0 1.854378 1.590472 2.810270 25 1 0 3.615670 1.235698 2.551027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482811 0.000000 3 C 2.516043 2.514223 0.000000 4 C 1.440634 1.441539 2.680405 0.000000 5 C 3.174247 3.440355 3.279893 2.667714 0.000000 6 C 3.498371 3.740449 2.667931 3.280796 1.359266 7 C 2.944945 1.583273 1.441492 2.514404 3.741767 8 C 1.587390 2.946495 1.440680 2.515989 3.495622 9 C 4.112793 3.446180 3.973124 3.112915 1.492198 10 O 4.827386 3.777935 3.886983 3.886741 2.354709 11 C 4.531457 3.934768 3.114048 3.973945 2.306006 12 O 5.440295 4.677601 3.558074 4.957204 3.510040 13 O 4.745657 3.850835 4.955899 3.555902 2.505594 14 H 1.125120 2.866489 3.192196 2.118674 4.274054 15 H 1.119088 3.433955 3.285345 2.131456 3.071517 16 H 3.432680 1.119959 3.280957 2.130699 3.522031 17 H 2.868619 1.125186 3.196110 2.118443 4.499869 18 H 3.420698 3.407153 1.095555 3.557530 3.367189 19 H 2.216545 2.201452 3.557684 1.095565 2.352136 20 H 2.955963 3.822889 3.817607 2.687320 1.089620 21 H 3.620133 4.355001 2.687977 3.819147 2.217649 22 H 3.404095 2.155095 2.118263 3.193309 4.812070 23 H 3.934277 2.221570 2.130892 3.283600 3.951188 24 H 2.224939 3.934094 2.131411 3.283217 3.543987 25 H 2.155599 3.407651 2.118806 3.194640 4.598550 6 7 8 9 10 6 C 0.000000 7 C 3.442611 0.000000 8 C 3.172816 2.482673 0.000000 9 C 2.305979 3.936474 4.529126 0.000000 10 O 2.354690 3.781019 4.826309 1.410148 0.000000 11 C 1.492192 3.449842 4.112495 2.273988 1.410151 12 O 2.505574 3.855348 4.746527 3.404983 2.240321 13 O 3.510022 4.678561 5.437540 1.218726 2.240295 14 H 4.600537 3.401904 2.155689 5.109297 5.818305 15 H 3.550903 3.934514 2.224740 4.231852 5.127684 16 H 3.945024 2.221874 3.933593 3.042487 3.288550 17 H 4.812202 2.154911 3.410380 4.517145 4.864446 18 H 2.351885 2.201506 2.216591 4.060384 3.691934 19 H 3.368267 3.408582 3.419719 2.602207 3.692447 20 H 2.217603 4.355332 3.616402 2.271537 3.383655 21 H 1.089618 3.824880 2.955102 3.376497 3.383595 22 H 4.501599 1.125190 2.866371 5.028391 4.868668 23 H 3.528268 1.119919 3.433039 3.820577 3.297003 24 H 3.066304 3.433603 1.119106 4.812588 5.123130 25 H 4.272470 2.867757 1.125117 5.562808 5.818652 11 12 13 14 15 11 C 0.000000 12 O 1.218722 0.000000 13 O 3.404972 4.445313 0.000000 14 H 5.563568 6.409112 5.621177 0.000000 15 H 4.818738 5.819830 4.846277 1.815360 0.000000 16 H 3.813382 4.542439 3.209482 3.896554 4.242910 17 H 5.027111 5.692340 4.783956 2.802035 3.897248 18 H 2.602538 2.788607 5.173412 4.197718 3.988918 19 H 4.061583 5.174942 2.787199 2.919882 2.437078 20 H 3.376507 4.564628 2.938696 3.996916 2.508531 21 H 2.271440 2.938530 4.564643 4.671889 3.564214 22 H 4.522023 4.791163 5.692734 3.514281 4.486708 23 H 3.050578 3.217266 4.548870 4.485200 4.841365 24 H 4.228358 4.844588 5.813353 2.874710 2.329319 25 H 5.109472 5.622318 6.408360 2.129858 2.872108 16 17 18 19 20 16 H 0.000000 17 H 1.816227 0.000000 18 H 3.966138 4.190495 0.000000 19 H 2.410596 2.903727 4.274099 0.000000 20 H 4.037464 4.753204 4.062729 2.186279 0.000000 21 H 4.762236 5.335373 2.186717 4.064094 2.744565 22 H 2.875708 2.133553 2.905026 4.189089 5.333238 23 H 2.325431 2.872397 2.410827 3.971264 4.767314 24 H 4.837464 4.491821 2.437171 3.984858 3.556174 25 H 4.489673 3.526381 2.919047 4.199056 4.668687 21 22 23 24 25 21 H 0.000000 22 H 4.754516 0.000000 23 H 4.042344 1.816280 0.000000 24 H 2.504268 3.896044 4.243164 0.000000 25 H 3.994600 2.801048 3.896862 1.815275 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371631 -0.792968 0.810530 2 6 0 1.356028 -0.791564 -1.455061 3 6 0 1.420211 1.340512 -0.124102 4 6 0 1.420859 -1.339893 -0.123457 5 6 0 -0.770386 -0.679078 1.247115 6 6 0 -0.771332 0.680188 1.246652 7 6 0 1.358667 0.791707 -1.455615 8 6 0 2.369489 0.794420 0.811961 9 6 0 -1.673309 -1.137415 0.151071 10 8 0 -2.209660 -0.001006 -0.488788 11 6 0 -1.675002 1.136572 0.150417 12 8 0 -2.023409 2.221861 -0.280910 13 8 0 -2.019973 -2.223450 -0.279792 14 1 0 3.422616 -1.062575 0.512812 15 1 0 2.201488 -1.164967 1.852176 16 1 0 0.460833 -1.161545 -2.017242 17 1 0 2.274480 -1.068314 -2.043190 18 1 0 0.727433 2.137162 0.168555 19 1 0 0.729200 -2.136936 0.170808 20 1 0 -0.296910 -1.371122 1.942937 21 1 0 -0.298919 1.373442 1.941988 22 1 0 2.280351 1.065228 -2.040196 23 1 0 0.466847 1.163874 -2.021626 24 1 0 2.195041 1.164342 1.853653 25 1 0 3.420746 1.067276 0.518195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1502059 0.7172456 0.5889247 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0820634029 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 0.000053 0.000144 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=918038. 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) = -0.699430903143E-02 A.U. after 9 cycles NFock= 8 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 -0.000010578 -0.000003402 0.000012174 2 6 -0.000014804 -0.000046529 0.000004908 3 6 0.000022245 0.000000607 0.000006865 4 6 0.000011838 0.000013734 -0.000022744 5 6 0.000019328 -0.000029099 0.000009399 6 6 0.000022608 0.000024325 -0.000000669 7 6 -0.000008359 0.000040668 -0.000024654 8 6 -0.000012492 0.000007581 0.000006407 9 6 0.000005773 0.000007736 0.000002882 10 8 -0.000005364 0.000001681 -0.000003198 11 6 0.000003538 -0.000012903 0.000005528 12 8 0.000002504 -0.000000868 0.000001397 13 8 -0.000000157 0.000000053 0.000004477 14 1 0.000000092 -0.000000396 0.000001353 15 1 -0.000005135 0.000002605 -0.000000283 16 1 0.000000305 -0.000001252 0.000000416 17 1 -0.000001162 -0.000001101 -0.000000415 18 1 -0.000008898 -0.000003444 0.000000537 19 1 -0.000005293 0.000002518 0.000003608 20 1 -0.000009093 -0.000004306 -0.000006168 21 1 -0.000003783 0.000001343 0.000000188 22 1 0.000000032 0.000000346 -0.000000158 23 1 -0.000000216 0.000002181 -0.000000062 24 1 -0.000003935 0.000000076 -0.000001566 25 1 0.000001007 -0.000002151 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046529 RMS 0.000011437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040471 RMS 0.000005341 Search for a saddle point. Step number 86 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 41 42 43 45 46 51 52 53 54 57 65 66 67 68 69 70 72 73 74 75 76 77 78 82 83 84 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01051 0.00081 0.00185 0.00238 0.00417 Eigenvalues --- 0.00634 0.00923 0.01223 0.01284 0.01428 Eigenvalues --- 0.01580 0.02153 0.02240 0.02645 0.03334 Eigenvalues --- 0.03415 0.03671 0.03720 0.03958 0.03993 Eigenvalues --- 0.04102 0.04215 0.04344 0.04363 0.04980 Eigenvalues --- 0.05263 0.05384 0.05586 0.05789 0.06463 Eigenvalues --- 0.06790 0.07255 0.07655 0.08457 0.09170 Eigenvalues --- 0.09358 0.11180 0.11653 0.13231 0.14590 Eigenvalues --- 0.15250 0.16153 0.16671 0.23694 0.28173 Eigenvalues --- 0.31780 0.35089 0.35452 0.36410 0.36966 Eigenvalues --- 0.37490 0.37597 0.37674 0.38054 0.38061 Eigenvalues --- 0.38331 0.39487 0.39833 0.40738 0.42809 Eigenvalues --- 0.43684 0.44844 0.45930 0.49971 0.52339 Eigenvalues --- 0.70911 0.90556 1.29173 1.32122 Eigenvectors required to have negative eigenvalues: R9 R13 D27 D6 D63 1 0.49970 0.47994 -0.19546 0.18718 -0.18364 D24 D21 D9 D62 A24 1 -0.18295 -0.17968 0.16165 -0.15053 -0.14940 RFO step: Lambda0=1.905458041D-08 Lambda=-4.76090002D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026741 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72240 0.00001 0.00000 -0.00002 -0.00002 2.72238 R2 2.99973 0.00001 0.00000 0.00009 0.00009 2.99982 R3 2.12617 0.00000 0.00000 0.00000 0.00000 2.12616 R4 2.11477 0.00000 0.00000 0.00000 0.00000 2.11477 R5 2.72411 -0.00001 0.00000 -0.00007 -0.00007 2.72405 R6 2.99195 0.00004 0.00000 0.00011 0.00011 2.99206 R7 2.11642 0.00000 0.00000 0.00000 0.00000 2.11641 R8 2.12629 0.00000 0.00000 0.00000 0.00000 2.12629 R9 5.04166 -0.00002 0.00000 0.00113 0.00113 5.04279 R10 2.72403 0.00000 0.00000 -0.00005 -0.00005 2.72398 R11 2.72249 0.00000 0.00000 -0.00005 -0.00005 2.72244 R12 2.07030 0.00000 0.00000 0.00003 0.00003 2.07032 R13 5.04125 -0.00002 0.00000 0.00036 0.00036 5.04161 R14 2.07032 0.00000 0.00000 0.00002 0.00002 2.07034 R15 2.56864 0.00001 0.00000 0.00000 0.00000 2.56864 R16 2.81985 -0.00001 0.00000 0.00001 0.00001 2.81985 R17 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R18 2.81983 -0.00001 0.00000 0.00000 0.00000 2.81983 R19 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R20 2.12630 0.00000 0.00000 -0.00001 -0.00001 2.12629 R21 2.11634 0.00000 0.00000 -0.00001 -0.00001 2.11633 R22 2.11480 0.00000 0.00000 0.00000 0.00000 2.11481 R23 2.12616 0.00000 0.00000 -0.00001 -0.00001 2.12615 R24 2.66479 0.00000 0.00000 -0.00001 -0.00001 2.66478 R25 2.30306 0.00000 0.00000 0.00000 0.00000 2.30305 R26 2.66480 0.00000 0.00000 0.00000 0.00000 2.66480 R27 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 A1 1.95987 0.00000 0.00000 0.00001 0.00001 1.95988 A2 1.93260 0.00000 0.00000 0.00002 0.00002 1.93262 A3 1.95726 0.00000 0.00000 0.00001 0.00001 1.95727 A4 1.81432 0.00000 0.00000 -0.00005 -0.00005 1.81427 A5 1.90855 0.00000 0.00000 -0.00005 -0.00005 1.90850 A6 1.88458 0.00000 0.00000 0.00006 0.00006 1.88464 A7 1.96127 0.00000 0.00000 0.00002 0.00002 1.96129 A8 1.95409 0.00000 0.00000 0.00001 0.00001 1.95409 A9 1.93111 0.00000 0.00000 0.00004 0.00004 1.93115 A10 1.90870 0.00000 0.00000 0.00001 0.00001 1.90871 A11 1.81771 0.00000 0.00000 -0.00008 -0.00008 1.81763 A12 1.88475 0.00000 0.00000 0.00000 0.00000 1.88475 A13 1.92334 0.00000 0.00000 0.00003 0.00003 1.92338 A14 1.68465 -0.00001 0.00000 -0.00037 -0.00037 1.68428 A15 1.07388 0.00000 0.00000 -0.00046 -0.00046 1.07342 A16 2.07600 0.00001 0.00000 0.00018 0.00018 2.07618 A17 2.09047 -0.00001 0.00000 -0.00010 -0.00010 2.09038 A18 2.11616 -0.00001 0.00000 -0.00011 -0.00011 2.11605 A19 2.07619 0.00001 0.00000 0.00016 0.00016 2.07635 A20 1.68602 -0.00001 0.00000 -0.00015 -0.00015 1.68587 A21 2.11614 -0.00001 0.00000 -0.00014 -0.00014 2.11600 A22 1.92135 0.00000 0.00000 0.00016 0.00016 1.92151 A23 2.09030 0.00000 0.00000 -0.00003 -0.00003 2.09027 A24 1.07430 0.00000 0.00000 -0.00037 -0.00037 1.07393 A25 1.82152 0.00000 0.00000 -0.00017 -0.00017 1.82135 A26 1.61438 0.00000 0.00000 -0.00015 -0.00015 1.61423 A27 1.38354 0.00000 0.00000 0.00026 0.00026 1.38380 A28 1.88229 0.00000 0.00000 -0.00001 -0.00001 1.88228 A29 2.25964 0.00000 0.00000 0.00010 0.00010 2.25974 A30 2.13756 0.00000 0.00000 -0.00009 -0.00009 2.13748 A31 1.82049 0.00000 0.00000 0.00010 0.00010 1.82059 A32 1.61512 0.00000 0.00000 -0.00018 -0.00018 1.61494 A33 1.38397 0.00000 0.00000 -0.00008 -0.00008 1.38389 A34 1.88233 0.00000 0.00000 -0.00001 -0.00001 1.88232 A35 2.25973 0.00000 0.00000 0.00003 0.00003 2.25977 A36 2.13742 0.00000 0.00000 -0.00001 -0.00001 2.13741 A37 1.96110 -0.00001 0.00000 -0.00005 -0.00005 1.96105 A38 1.81794 0.00000 0.00000 -0.00004 -0.00004 1.81790 A39 1.90833 0.00000 0.00000 -0.00001 -0.00001 1.90832 A40 1.93091 0.00000 0.00000 0.00003 0.00003 1.93094 A41 1.95446 0.00000 0.00000 0.00004 0.00004 1.95450 A42 1.88487 0.00000 0.00000 0.00002 0.00002 1.88490 A43 1.95989 0.00000 0.00000 -0.00003 -0.00003 1.95986 A44 1.90880 0.00000 0.00000 -0.00002 -0.00002 1.90877 A45 1.81421 0.00000 0.00000 -0.00005 -0.00005 1.81416 A46 1.95712 0.00000 0.00000 -0.00002 -0.00002 1.95710 A47 1.93273 0.00000 0.00000 0.00009 0.00009 1.93282 A48 1.88444 0.00000 0.00000 0.00003 0.00003 1.88447 A49 1.89221 0.00000 0.00000 0.00002 0.00002 1.89223 A50 2.35394 -0.00001 0.00000 -0.00006 -0.00006 2.35388 A51 2.03704 0.00000 0.00000 0.00003 0.00003 2.03707 A52 1.87572 0.00000 0.00000 -0.00003 -0.00003 1.87569 A53 1.89219 0.00000 0.00000 0.00002 0.00002 1.89221 A54 2.35392 0.00000 0.00000 -0.00002 -0.00002 2.35390 A55 2.03708 0.00000 0.00000 0.00000 0.00000 2.03707 D1 0.80135 0.00000 0.00000 -0.00008 -0.00008 0.80127 D2 -1.24648 -0.00001 0.00000 -0.00024 -0.00024 -1.24672 D3 -2.30442 0.00000 0.00000 0.00026 0.00026 -2.30415 D4 -1.21815 0.00000 0.00000 -0.00004 -0.00004 -1.21819 D5 3.01721 0.00000 0.00000 -0.00020 -0.00020 3.01701 D6 1.95927 0.00000 0.00000 0.00031 0.00031 1.95957 D7 2.95869 0.00000 0.00000 -0.00013 -0.00013 2.95856 D8 0.91086 -0.00001 0.00000 -0.00030 -0.00030 0.91056 D9 -0.14708 0.00000 0.00000 0.00021 0.00021 -0.14687 D10 -0.00320 0.00000 0.00000 -0.00021 -0.00021 -0.00340 D11 2.18113 0.00000 0.00000 -0.00027 -0.00027 2.18086 D12 -2.09313 0.00000 0.00000 -0.00027 -0.00027 -2.09340 D13 2.08663 0.00000 0.00000 -0.00020 -0.00020 2.08643 D14 -2.01223 0.00000 0.00000 -0.00027 -0.00027 -2.01250 D15 -0.00330 0.00000 0.00000 -0.00027 -0.00027 -0.00357 D16 -2.18751 0.00000 0.00000 -0.00019 -0.00019 -2.18770 D17 -0.00318 0.00000 0.00000 -0.00025 -0.00025 -0.00344 D18 2.00574 0.00000 0.00000 -0.00025 -0.00025 2.00549 D19 -0.79815 0.00001 0.00000 0.00034 0.00034 -0.79781 D20 1.12193 0.00000 0.00000 0.00036 0.00036 1.12230 D21 2.30816 0.00000 0.00000 0.00000 0.00000 2.30816 D22 -2.95433 0.00000 0.00000 0.00031 0.00031 -2.95402 D23 -1.03424 0.00000 0.00000 0.00033 0.00033 -1.03391 D24 0.15198 0.00000 0.00000 -0.00003 -0.00003 0.15195 D25 1.22549 0.00000 0.00000 0.00028 0.00028 1.22577 D26 -3.13761 0.00000 0.00000 0.00030 0.00030 -3.13731 D27 -1.95139 0.00000 0.00000 -0.00006 -0.00006 -1.95145 D28 -0.00384 0.00000 0.00000 -0.00028 -0.00028 -0.00413 D29 2.08683 0.00000 0.00000 -0.00030 -0.00030 2.08654 D30 -2.18524 0.00000 0.00000 -0.00029 -0.00029 -2.18553 D31 2.17746 0.00000 0.00000 -0.00025 -0.00025 2.17721 D32 -2.01505 0.00000 0.00000 -0.00027 -0.00027 -2.01531 D33 -0.00394 0.00000 0.00000 -0.00026 -0.00026 -0.00420 D34 -2.09471 0.00000 0.00000 -0.00029 -0.00029 -2.09500 D35 -0.00403 0.00000 0.00000 -0.00030 -0.00030 -0.00434 D36 2.00708 0.00000 0.00000 -0.00030 -0.00030 2.00678 D37 1.03317 0.00001 0.00000 0.00006 0.00006 1.03323 D38 -0.87176 0.00001 0.00000 0.00011 0.00011 -0.87166 D39 -3.01115 0.00001 0.00000 0.00008 0.00008 -3.01107 D40 -1.13338 0.00000 0.00000 0.00004 0.00004 -1.13334 D41 -3.03831 0.00000 0.00000 0.00008 0.00008 -3.03823 D42 1.10549 0.00000 0.00000 0.00005 0.00005 1.10554 D43 3.01813 0.00000 0.00000 -0.00014 -0.00014 3.01798 D44 1.11320 0.00000 0.00000 -0.00009 -0.00009 1.11310 D45 -1.02619 0.00000 0.00000 -0.00013 -0.00013 -1.02631 D46 -1.11707 0.00000 0.00000 0.00038 0.00038 -1.11669 D47 -3.14076 0.00000 0.00000 0.00044 0.00044 -3.14032 D48 1.03878 0.00000 0.00000 0.00036 0.00036 1.03914 D49 0.80258 -0.00001 0.00000 0.00004 0.00004 0.80262 D50 -1.22111 -0.00001 0.00000 0.00010 0.00010 -1.22101 D51 2.95843 -0.00001 0.00000 0.00002 0.00002 2.95845 D52 -2.30377 0.00000 0.00000 0.00092 0.00092 -2.30285 D53 1.95572 0.00000 0.00000 0.00098 0.00098 1.95670 D54 -0.14792 0.00000 0.00000 0.00090 0.00090 -0.14702 D55 1.25095 0.00000 0.00000 0.00009 0.00009 1.25105 D56 -0.90662 0.00000 0.00000 0.00016 0.00016 -0.90646 D57 -3.01277 0.00000 0.00000 0.00007 0.00007 -3.01270 D58 -0.79828 0.00001 0.00000 0.00023 0.00023 -0.79806 D59 -2.95585 0.00001 0.00000 0.00030 0.00030 -2.95556 D60 1.22118 0.00000 0.00000 0.00021 0.00021 1.22139 D61 2.30753 0.00000 0.00000 -0.00067 -0.00067 2.30686 D62 0.14997 0.00000 0.00000 -0.00060 -0.00060 0.14936 D63 -1.95619 0.00000 0.00000 -0.00069 -0.00069 -1.95688 D64 1.13355 0.00000 0.00000 0.00026 0.00026 1.13380 D65 3.03837 0.00000 0.00000 0.00018 0.00018 3.03855 D66 -1.10511 0.00000 0.00000 0.00010 0.00010 -1.10501 D67 -1.03316 -0.00001 0.00000 0.00009 0.00009 -1.03307 D68 0.87166 -0.00001 0.00000 0.00001 0.00001 0.87168 D69 3.01137 -0.00001 0.00000 -0.00007 -0.00007 3.01131 D70 -3.01884 0.00000 0.00000 0.00025 0.00025 -3.01859 D71 -1.11402 0.00000 0.00000 0.00018 0.00018 -1.11385 D72 1.02569 0.00000 0.00000 0.00010 0.00010 1.02579 D73 -0.00034 0.00000 0.00000 -0.00015 -0.00015 -0.00049 D74 1.70099 0.00000 0.00000 -0.00031 -0.00031 1.70068 D75 -1.53282 0.00000 0.00000 -0.00013 -0.00013 -1.53296 D76 -1.70121 0.00000 0.00000 0.00008 0.00008 -1.70113 D77 0.00011 0.00000 0.00000 -0.00009 -0.00009 0.00003 D78 3.04949 0.00000 0.00000 0.00010 0.00010 3.04958 D79 1.53240 0.00000 0.00000 0.00008 0.00008 1.53247 D80 -3.04946 0.00000 0.00000 -0.00009 -0.00009 -3.04955 D81 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D82 -1.85431 0.00000 0.00000 0.00033 0.00033 -1.85398 D83 1.28521 0.00000 0.00000 0.00038 0.00038 1.28559 D84 -0.00499 0.00000 0.00000 0.00009 0.00009 -0.00490 D85 3.13453 0.00000 0.00000 0.00015 0.00015 3.13467 D86 3.05242 0.00000 0.00000 0.00011 0.00011 3.05253 D87 -0.09125 0.00000 0.00000 0.00016 0.00016 -0.09108 D88 1.85329 0.00000 0.00000 0.00009 0.00009 1.85339 D89 -1.28637 0.00000 0.00000 0.00014 0.00014 -1.28623 D90 0.00480 0.00000 0.00000 0.00005 0.00005 0.00485 D91 -3.13487 0.00000 0.00000 0.00010 0.00010 -3.13477 D92 -3.05244 0.00000 0.00000 -0.00011 -0.00011 -3.05256 D93 0.09108 0.00000 0.00000 -0.00007 -0.00007 0.09101 D94 0.00791 0.00000 0.00000 -0.00005 -0.00005 0.00786 D95 -3.13204 0.00000 0.00000 -0.00010 -0.00010 -3.13214 D96 -0.00784 0.00000 0.00000 0.00000 0.00000 -0.00784 D97 3.13222 0.00000 0.00000 -0.00003 -0.00003 3.13219 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.427845D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4406 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5874 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1251 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1191 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4415 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5833 -DE/DX = 0.0 ! ! R7 R(2,16) 1.12 -DE/DX = 0.0 ! ! R8 R(2,17) 1.1252 -DE/DX = 0.0 ! ! R9 R(3,6) 2.6679 -DE/DX = 0.0 ! ! R10 R(3,7) 1.4415 -DE/DX = 0.0 ! ! R11 R(3,8) 1.4407 -DE/DX = 0.0 ! ! R12 R(3,18) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,5) 2.6677 -DE/DX = 0.0 ! ! R14 R(4,19) 1.0956 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3593 -DE/DX = 0.0 ! ! R16 R(5,9) 1.4922 -DE/DX = 0.0 ! ! R17 R(5,20) 1.0896 -DE/DX = 0.0 ! ! R18 R(6,11) 1.4922 -DE/DX = 0.0 ! ! R19 R(6,21) 1.0896 -DE/DX = 0.0 ! ! R20 R(7,22) 1.1252 -DE/DX = 0.0 ! ! R21 R(7,23) 1.1199 -DE/DX = 0.0 ! ! R22 R(8,24) 1.1191 -DE/DX = 0.0 ! ! R23 R(8,25) 1.1251 -DE/DX = 0.0 ! ! R24 R(9,10) 1.4101 -DE/DX = 0.0 ! ! R25 R(9,13) 1.2187 -DE/DX = 0.0 ! ! R26 R(10,11) 1.4102 -DE/DX = 0.0 ! ! R27 R(11,12) 1.2187 -DE/DX = 0.0 ! ! A1 A(4,1,8) 112.2925 -DE/DX = 0.0 ! ! A2 A(4,1,14) 110.7297 -DE/DX = 0.0 ! ! A3 A(4,1,15) 112.1427 -DE/DX = 0.0 ! ! A4 A(8,1,14) 103.9529 -DE/DX = 0.0 ! ! A5 A(8,1,15) 109.3519 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.9787 -DE/DX = 0.0 ! ! A7 A(4,2,7) 112.3724 -DE/DX = 0.0 ! ! A8 A(4,2,16) 111.9609 -DE/DX = 0.0 ! ! A9 A(4,2,17) 110.6443 -DE/DX = 0.0 ! ! A10 A(7,2,16) 109.3604 -DE/DX = 0.0 ! ! A11 A(7,2,17) 104.1473 -DE/DX = 0.0 ! ! A12 A(16,2,17) 107.9882 -DE/DX = 0.0 ! ! A13 A(6,3,7) 110.1994 -DE/DX = 0.0 ! ! A14 A(6,3,8) 96.5234 -DE/DX = 0.0 ! ! A15 A(6,3,18) 61.5291 -DE/DX = 0.0 ! ! A16 A(7,3,8) 118.9459 -DE/DX = 0.0 ! ! A17 A(7,3,18) 119.7752 -DE/DX = 0.0 ! ! A18 A(8,3,18) 121.2472 -DE/DX = 0.0 ! ! A19 A(1,4,2) 118.9567 -DE/DX = 0.0 ! ! A20 A(1,4,5) 96.602 -DE/DX = 0.0 ! ! A21 A(1,4,19) 121.2461 -DE/DX = 0.0 ! ! A22 A(2,4,5) 110.0853 -DE/DX = 0.0 ! ! A23 A(2,4,19) 119.7655 -DE/DX = 0.0 ! ! A24 A(5,4,19) 61.5527 -DE/DX = 0.0 ! ! A25 A(4,5,6) 104.3654 -DE/DX = 0.0 ! ! A26 A(4,5,9) 92.4972 -DE/DX = 0.0 ! ! A27 A(4,5,20) 79.271 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.8474 -DE/DX = 0.0 ! ! A29 A(6,5,20) 129.4678 -DE/DX = 0.0 ! ! A30 A(9,5,20) 122.4734 -DE/DX = 0.0 ! ! A31 A(3,6,5) 104.3064 -DE/DX = 0.0 ! ! A32 A(3,6,11) 92.5396 -DE/DX = 0.0 ! ! A33 A(3,6,21) 79.2957 -DE/DX = 0.0 ! ! A34 A(5,6,11) 107.8496 -DE/DX = 0.0 ! ! A35 A(5,6,21) 129.4731 -DE/DX = 0.0 ! ! A36 A(11,6,21) 122.465 -DE/DX = 0.0 ! ! A37 A(2,7,3) 112.3627 -DE/DX = 0.0 ! ! A38 A(2,7,22) 104.1603 -DE/DX = 0.0 ! ! A39 A(2,7,23) 109.3395 -DE/DX = 0.0 ! ! A40 A(3,7,22) 110.6329 -DE/DX = 0.0 ! ! A41 A(3,7,23) 111.9825 -DE/DX = 0.0 ! ! A42 A(22,7,23) 107.9953 -DE/DX = 0.0 ! ! A43 A(1,8,3) 112.2937 -DE/DX = 0.0 ! ! A44 A(1,8,24) 109.3659 -DE/DX = 0.0 ! ! A45 A(1,8,25) 103.9466 -DE/DX = 0.0 ! ! A46 A(3,8,24) 112.1346 -DE/DX = 0.0 ! ! A47 A(3,8,25) 110.7373 -DE/DX = 0.0 ! ! A48 A(24,8,25) 107.9702 -DE/DX = 0.0 ! ! A49 A(5,9,10) 108.4156 -DE/DX = 0.0 ! ! A50 A(5,9,13) 134.8707 -DE/DX = 0.0 ! ! A51 A(10,9,13) 116.7136 -DE/DX = 0.0 ! ! A52 A(9,10,11) 107.4706 -DE/DX = 0.0 ! ! A53 A(6,11,10) 108.4146 -DE/DX = 0.0 ! ! A54 A(6,11,12) 134.8696 -DE/DX = 0.0 ! ! A55 A(10,11,12) 116.7158 -DE/DX = 0.0 ! ! D1 D(8,1,4,2) 45.9141 -DE/DX = 0.0 ! ! D2 D(8,1,4,5) -71.4178 -DE/DX = 0.0 ! ! D3 D(8,1,4,19) -132.0334 -DE/DX = 0.0 ! ! D4 D(14,1,4,2) -69.7949 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 172.8732 -DE/DX = 0.0 ! ! D6 D(14,1,4,19) 112.2576 -DE/DX = 0.0 ! ! D7 D(15,1,4,2) 169.5204 -DE/DX = 0.0 ! ! D8 D(15,1,4,5) 52.1885 -DE/DX = 0.0 ! ! D9 D(15,1,4,19) -8.4271 -DE/DX = 0.0 ! ! D10 D(4,1,8,3) -0.1833 -DE/DX = 0.0 ! ! D11 D(4,1,8,24) 124.9693 -DE/DX = 0.0 ! ! D12 D(4,1,8,25) -119.9277 -DE/DX = 0.0 ! ! D13 D(14,1,8,3) 119.5553 -DE/DX = 0.0 ! ! D14 D(14,1,8,24) -115.2921 -DE/DX = 0.0 ! ! D15 D(14,1,8,25) -0.1891 -DE/DX = 0.0 ! ! D16 D(15,1,8,3) -125.335 -DE/DX = 0.0 ! ! D17 D(15,1,8,24) -0.1824 -DE/DX = 0.0 ! ! D18 D(15,1,8,25) 114.9205 -DE/DX = 0.0 ! ! D19 D(7,2,4,1) -45.7308 -DE/DX = 0.0 ! ! D20 D(7,2,4,5) 64.2821 -DE/DX = 0.0 ! ! D21 D(7,2,4,19) 132.2477 -DE/DX = 0.0 ! ! D22 D(16,2,4,1) -169.2705 -DE/DX = 0.0 ! ! D23 D(16,2,4,5) -59.2576 -DE/DX = 0.0 ! ! D24 D(16,2,4,19) 8.708 -DE/DX = 0.0 ! ! D25 D(17,2,4,1) 70.2152 -DE/DX = 0.0 ! ! D26 D(17,2,4,5) -179.7719 -DE/DX = 0.0 ! ! D27 D(17,2,4,19) -111.8063 -DE/DX = 0.0 ! ! D28 D(4,2,7,3) -0.2202 -DE/DX = 0.0 ! ! D29 D(4,2,7,22) 119.5667 -DE/DX = 0.0 ! ! D30 D(4,2,7,23) -125.2051 -DE/DX = 0.0 ! ! D31 D(16,2,7,3) 124.7594 -DE/DX = 0.0 ! ! D32 D(16,2,7,22) -115.4538 -DE/DX = 0.0 ! ! D33 D(16,2,7,23) -0.2256 -DE/DX = 0.0 ! ! D34 D(17,2,7,3) -120.0179 -DE/DX = 0.0 ! ! D35 D(17,2,7,22) -0.231 -DE/DX = 0.0 ! ! D36 D(17,2,7,23) 114.9972 -DE/DX = 0.0 ! ! D37 D(7,3,6,5) 59.1963 -DE/DX = 0.0 ! ! D38 D(7,3,6,11) -49.9483 -DE/DX = 0.0 ! ! D39 D(7,3,6,21) -172.5259 -DE/DX = 0.0 ! ! D40 D(8,3,6,5) -64.9379 -DE/DX = 0.0 ! ! D41 D(8,3,6,11) -174.0824 -DE/DX = 0.0 ! ! D42 D(8,3,6,21) 63.3399 -DE/DX = 0.0 ! ! D43 D(18,3,6,5) 172.9259 -DE/DX = 0.0 ! ! D44 D(18,3,6,11) 63.7814 -DE/DX = 0.0 ! ! D45 D(18,3,6,21) -58.7963 -DE/DX = 0.0 ! ! D46 D(6,3,7,2) -64.0034 -DE/DX = 0.0 ! ! D47 D(6,3,7,22) -179.9522 -DE/DX = 0.0 ! ! D48 D(6,3,7,23) 59.5178 -DE/DX = 0.0 ! ! D49 D(8,3,7,2) 45.9845 -DE/DX = 0.0 ! ! D50 D(8,3,7,22) -69.9643 -DE/DX = 0.0 ! ! D51 D(8,3,7,23) 169.5056 -DE/DX = 0.0 ! ! D52 D(18,3,7,2) -131.9965 -DE/DX = 0.0 ! ! D53 D(18,3,7,22) 112.0546 -DE/DX = 0.0 ! ! D54 D(18,3,7,23) -8.4754 -DE/DX = 0.0 ! ! D55 D(6,3,8,1) 71.6744 -DE/DX = 0.0 ! ! D56 D(6,3,8,24) -51.9452 -DE/DX = 0.0 ! ! D57 D(6,3,8,25) -172.6189 -DE/DX = 0.0 ! ! D58 D(7,3,8,1) -45.7382 -DE/DX = 0.0 ! ! D59 D(7,3,8,24) -169.3578 -DE/DX = 0.0 ! ! D60 D(7,3,8,25) 69.9685 -DE/DX = 0.0 ! ! D61 D(18,3,8,1) 132.212 -DE/DX = 0.0 ! ! D62 D(18,3,8,24) 8.5924 -DE/DX = 0.0 ! ! D63 D(18,3,8,25) -112.0812 -DE/DX = 0.0 ! ! D64 D(1,4,5,6) 64.9476 -DE/DX = 0.0 ! ! D65 D(1,4,5,9) 174.0857 -DE/DX = 0.0 ! ! D66 D(1,4,5,20) -63.318 -DE/DX = 0.0 ! ! D67 D(2,4,5,6) -59.1955 -DE/DX = 0.0 ! ! D68 D(2,4,5,9) 49.9426 -DE/DX = 0.0 ! ! D69 D(2,4,5,20) 172.539 -DE/DX = 0.0 ! ! D70 D(19,4,5,6) -172.967 -DE/DX = 0.0 ! ! D71 D(19,4,5,9) -63.8289 -DE/DX = 0.0 ! ! D72 D(19,4,5,20) 58.7675 -DE/DX = 0.0 ! ! D73 D(4,5,6,3) -0.0194 -DE/DX = 0.0 ! ! D74 D(4,5,6,11) 97.4595 -DE/DX = 0.0 ! ! D75 D(4,5,6,21) -87.8243 -DE/DX = 0.0 ! ! D76 D(9,5,6,3) -97.4724 -DE/DX = 0.0 ! ! D77 D(9,5,6,11) 0.0065 -DE/DX = 0.0 ! ! D78 D(9,5,6,21) 174.7227 -DE/DX = 0.0 ! ! D79 D(20,5,6,3) 87.7998 -DE/DX = 0.0 ! ! D80 D(20,5,6,11) -174.7213 -DE/DX = 0.0 ! ! D81 D(20,5,6,21) -0.0051 -DE/DX = 0.0 ! ! D82 D(4,5,9,10) -106.2442 -DE/DX = 0.0 ! ! D83 D(4,5,9,13) 73.6369 -DE/DX = 0.0 ! ! D84 D(6,5,9,10) -0.2859 -DE/DX = 0.0 ! ! D85 D(6,5,9,13) 179.5952 -DE/DX = 0.0 ! ! D86 D(20,5,9,10) 174.8908 -DE/DX = 0.0 ! ! D87 D(20,5,9,13) -5.2281 -DE/DX = 0.0 ! ! D88 D(3,6,11,10) 106.1858 -DE/DX = 0.0 ! ! D89 D(3,6,11,12) -73.7038 -DE/DX = 0.0 ! ! D90 D(5,6,11,10) 0.2749 -DE/DX = 0.0 ! ! D91 D(5,6,11,12) -179.6147 -DE/DX = 0.0 ! ! D92 D(21,6,11,10) -174.892 -DE/DX = 0.0 ! ! D93 D(21,6,11,12) 5.2184 -DE/DX = 0.0 ! ! D94 D(5,9,10,11) 0.4532 -DE/DX = 0.0 ! ! D95 D(13,9,10,11) -179.4525 -DE/DX = 0.0 ! ! D96 D(9,10,11,6) -0.4493 -DE/DX = 0.0 ! ! D97 D(9,10,11,12) 179.4631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388283 -0.529704 2.397775 2 6 0 2.964434 -0.950731 0.019722 3 6 0 2.466366 1.394082 0.778076 4 6 0 2.141259 -1.237843 1.167757 5 6 0 -0.331637 -0.317313 0.775194 6 6 0 -0.167174 1.017346 0.577095 7 6 0 3.158948 0.603853 -0.208721 8 6 0 2.578337 1.029326 2.167311 9 6 0 -0.432029 -0.969368 -0.563238 10 8 0 -0.327543 0.028671 -1.553954 11 6 0 -0.157051 1.263475 -0.894624 12 8 0 -0.037553 2.249654 -1.600637 13 8 0 -0.574898 -2.115259 -0.952872 14 1 0 3.361982 -0.856752 2.856954 15 1 0 1.577716 -0.697126 3.150974 16 1 0 2.557060 -1.415161 -0.914440 17 1 0 4.009251 -1.338926 0.173681 18 1 0 1.841159 2.235651 0.460084 19 1 0 1.322588 -1.960914 1.082859 20 1 0 -0.465554 -0.868066 1.705791 21 1 0 -0.133548 1.826810 1.305726 22 1 0 4.270920 0.756654 -0.129838 23 1 0 2.846596 0.867438 -1.251400 24 1 0 1.854378 1.590472 2.810270 25 1 0 3.615670 1.235698 2.551027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482811 0.000000 3 C 2.516043 2.514223 0.000000 4 C 1.440634 1.441539 2.680405 0.000000 5 C 3.174247 3.440355 3.279893 2.667714 0.000000 6 C 3.498371 3.740449 2.667931 3.280796 1.359266 7 C 2.944945 1.583273 1.441492 2.514404 3.741767 8 C 1.587390 2.946495 1.440680 2.515989 3.495622 9 C 4.112793 3.446180 3.973124 3.112915 1.492198 10 O 4.827386 3.777935 3.886983 3.886741 2.354709 11 C 4.531457 3.934768 3.114048 3.973945 2.306006 12 O 5.440295 4.677601 3.558074 4.957204 3.510040 13 O 4.745657 3.850835 4.955899 3.555902 2.505594 14 H 1.125120 2.866489 3.192196 2.118674 4.274054 15 H 1.119088 3.433955 3.285345 2.131456 3.071517 16 H 3.432680 1.119959 3.280957 2.130699 3.522031 17 H 2.868619 1.125186 3.196110 2.118443 4.499869 18 H 3.420698 3.407153 1.095555 3.557530 3.367189 19 H 2.216545 2.201452 3.557684 1.095565 2.352136 20 H 2.955963 3.822889 3.817607 2.687320 1.089620 21 H 3.620133 4.355001 2.687977 3.819147 2.217649 22 H 3.404095 2.155095 2.118263 3.193309 4.812070 23 H 3.934277 2.221570 2.130892 3.283600 3.951188 24 H 2.224939 3.934094 2.131411 3.283217 3.543987 25 H 2.155599 3.407651 2.118806 3.194640 4.598550 6 7 8 9 10 6 C 0.000000 7 C 3.442611 0.000000 8 C 3.172816 2.482673 0.000000 9 C 2.305979 3.936474 4.529126 0.000000 10 O 2.354690 3.781019 4.826309 1.410148 0.000000 11 C 1.492192 3.449842 4.112495 2.273988 1.410151 12 O 2.505574 3.855348 4.746527 3.404983 2.240321 13 O 3.510022 4.678561 5.437540 1.218726 2.240295 14 H 4.600537 3.401904 2.155689 5.109297 5.818305 15 H 3.550903 3.934514 2.224740 4.231852 5.127684 16 H 3.945024 2.221874 3.933593 3.042487 3.288550 17 H 4.812202 2.154911 3.410380 4.517145 4.864446 18 H 2.351885 2.201506 2.216591 4.060384 3.691934 19 H 3.368267 3.408582 3.419719 2.602207 3.692447 20 H 2.217603 4.355332 3.616402 2.271537 3.383655 21 H 1.089618 3.824880 2.955102 3.376497 3.383595 22 H 4.501599 1.125190 2.866371 5.028391 4.868668 23 H 3.528268 1.119919 3.433039 3.820577 3.297003 24 H 3.066304 3.433603 1.119106 4.812588 5.123130 25 H 4.272470 2.867757 1.125117 5.562808 5.818652 11 12 13 14 15 11 C 0.000000 12 O 1.218722 0.000000 13 O 3.404972 4.445313 0.000000 14 H 5.563568 6.409112 5.621177 0.000000 15 H 4.818738 5.819830 4.846277 1.815360 0.000000 16 H 3.813382 4.542439 3.209482 3.896554 4.242910 17 H 5.027111 5.692340 4.783956 2.802035 3.897248 18 H 2.602538 2.788607 5.173412 4.197718 3.988918 19 H 4.061583 5.174942 2.787199 2.919882 2.437078 20 H 3.376507 4.564628 2.938696 3.996916 2.508531 21 H 2.271440 2.938530 4.564643 4.671889 3.564214 22 H 4.522023 4.791163 5.692734 3.514281 4.486708 23 H 3.050578 3.217266 4.548870 4.485200 4.841365 24 H 4.228358 4.844588 5.813353 2.874710 2.329319 25 H 5.109472 5.622318 6.408360 2.129858 2.872108 16 17 18 19 20 16 H 0.000000 17 H 1.816227 0.000000 18 H 3.966138 4.190495 0.000000 19 H 2.410596 2.903727 4.274099 0.000000 20 H 4.037464 4.753204 4.062729 2.186279 0.000000 21 H 4.762236 5.335373 2.186717 4.064094 2.744565 22 H 2.875708 2.133553 2.905026 4.189089 5.333238 23 H 2.325431 2.872397 2.410827 3.971264 4.767314 24 H 4.837464 4.491821 2.437171 3.984858 3.556174 25 H 4.489673 3.526381 2.919047 4.199056 4.668687 21 22 23 24 25 21 H 0.000000 22 H 4.754516 0.000000 23 H 4.042344 1.816280 0.000000 24 H 2.504268 3.896044 4.243164 0.000000 25 H 3.994600 2.801048 3.896862 1.815275 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371631 -0.792968 0.810530 2 6 0 1.356028 -0.791564 -1.455061 3 6 0 1.420211 1.340512 -0.124102 4 6 0 1.420859 -1.339893 -0.123457 5 6 0 -0.770386 -0.679078 1.247115 6 6 0 -0.771332 0.680188 1.246652 7 6 0 1.358667 0.791707 -1.455615 8 6 0 2.369489 0.794420 0.811961 9 6 0 -1.673309 -1.137415 0.151071 10 8 0 -2.209660 -0.001006 -0.488788 11 6 0 -1.675002 1.136572 0.150417 12 8 0 -2.023409 2.221861 -0.280910 13 8 0 -2.019973 -2.223450 -0.279792 14 1 0 3.422616 -1.062575 0.512812 15 1 0 2.201488 -1.164967 1.852176 16 1 0 0.460833 -1.161545 -2.017242 17 1 0 2.274480 -1.068314 -2.043190 18 1 0 0.727433 2.137162 0.168555 19 1 0 0.729200 -2.136936 0.170808 20 1 0 -0.296910 -1.371122 1.942937 21 1 0 -0.298919 1.373442 1.941988 22 1 0 2.280351 1.065228 -2.040196 23 1 0 0.466847 1.163874 -2.021626 24 1 0 2.195041 1.164342 1.853653 25 1 0 3.420746 1.067276 0.518195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1502059 0.7172456 0.5889247 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55042 -1.45071 -1.43454 -1.37942 -1.26188 Alpha occ. eigenvalues -- -1.17214 -1.16889 -0.97892 -0.90142 -0.84722 Alpha occ. eigenvalues -- -0.83925 -0.82589 -0.68497 -0.67670 -0.65595 Alpha occ. eigenvalues -- -0.64052 -0.62967 -0.59902 -0.58742 -0.57808 Alpha occ. eigenvalues -- -0.55990 -0.55514 -0.55506 -0.53198 -0.51557 Alpha occ. eigenvalues -- -0.47653 -0.47113 -0.46734 -0.45251 -0.45147 Alpha occ. eigenvalues -- -0.43908 -0.43487 -0.43081 -0.41380 -0.26886 Alpha virt. eigenvalues -- -0.05618 -0.04520 0.04699 0.04785 0.05923 Alpha virt. eigenvalues -- 0.07850 0.09633 0.12091 0.12468 0.12517 Alpha virt. eigenvalues -- 0.13183 0.13660 0.13861 0.14069 0.14548 Alpha virt. eigenvalues -- 0.14851 0.14876 0.15529 0.15808 0.15935 Alpha virt. eigenvalues -- 0.16165 0.17410 0.17722 0.18512 0.18643 Alpha virt. eigenvalues -- 0.18947 0.19334 0.22047 0.22333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126841 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.132789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.225498 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.225508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.170405 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170441 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.132680 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.126883 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.681715 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.257564 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.681722 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.248192 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.248216 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.895423 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.917185 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900413 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.893924 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862355 19 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862353 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.816390 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.816398 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.894166 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900363 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917278 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 O 0.000000 11 C 0.000000 12 O 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.895296 Mulliken charges: 1 1 C -0.126841 2 C -0.132789 3 C -0.225498 4 C -0.225508 5 C -0.170405 6 C -0.170441 7 C -0.132680 8 C -0.126883 9 C 0.318285 10 O -0.257564 11 C 0.318278 12 O -0.248192 13 O -0.248216 14 H 0.104577 15 H 0.082815 16 H 0.099587 17 H 0.106076 18 H 0.137645 19 H 0.137647 20 H 0.183610 21 H 0.183602 22 H 0.105834 23 H 0.099637 24 H 0.082722 25 H 0.104704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060551 2 C 0.072874 3 C -0.087854 4 C -0.087861 5 C 0.013205 6 C 0.013161 7 C 0.072791 8 C 0.060543 9 C 0.318285 10 O -0.257564 11 C 0.318278 12 O -0.248192 13 O -0.248216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5871 Y= 0.0028 Z= 2.7701 Tot= 5.3586 N-N= 4.790820634029D+02 E-N=-8.579747788941D+02 KE=-4.842913108100D+01 1|1| IMPERIAL COLLEGE-CHWS-121|FTS|RAM1|ZDO|C10H12O3|LMB110|20-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,2.3882832029,-0.5297035518,2.3977751377|C,2.9644340261 ,-0.9507306194,0.0197216599|C,2.4663658035,1.3940818544,0.7780758226|C ,2.1412593614,-1.2378428769,1.1677571797|C,-0.331637019,-0.3173127076, 0.7751939986|C,-0.1671741226,1.0173459072,0.5770946437|C,3.1589480982, 0.603853433,-0.2087214222|C,2.5783368046,1.0293257347,2.1673111626|C,- 0.4320293756,-0.9693679716,-0.5632384588|O,-0.3275426658,0.0286712055, -1.5539544305|C,-0.1570505115,1.2634754757,-0.8946238167|O,-0.03755299 89,2.2496542632,-1.6006371487|O,-0.5748975224,-2.1152591347,-0.9528721 999|H,3.361981872,-0.8567520631,2.8569535249|H,1.577715942,-0.69712576 19,3.1509741768|H,2.557060011,-1.4151605225,-0.9144402698|H,4.00925139 68,-1.338926044,0.1736812888|H,1.8411594132,2.2356507081,0.46008441|H, 1.3225882265,-1.9609140777,1.0828589878|H,-0.4655540103,-0.8680657429, 1.7057905487|H,-0.133548246,1.8268103945,1.305726336|H,4.2709199558,0. 7566536325,-0.1298375795|H,2.8465961002,0.8674383199,-1.2513997201|H,1 .8543783167,1.5904722634,2.8102702468|H,3.6156704311,1.2356978119,2.55 10265316||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0069943|RMSD=4.630e -009|RMSF=1.144e-005|Dipole=0.7572652,0.1967161,1.957689|PG=C01 [X(C10 H12O3)]||@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 5 minutes 50.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 16:06:27 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=2,116=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: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3882832029,-0.5297035518,2.3977751377 C,0,2.9644340261,-0.9507306194,0.0197216599 C,0,2.4663658035,1.3940818544,0.7780758226 C,0,2.1412593614,-1.2378428769,1.1677571797 C,0,-0.331637019,-0.3173127076,0.7751939986 C,0,-0.1671741226,1.0173459072,0.5770946437 C,0,3.1589480982,0.603853433,-0.2087214222 C,0,2.5783368046,1.0293257347,2.1673111626 C,0,-0.4320293756,-0.9693679716,-0.5632384588 O,0,-0.3275426658,0.0286712055,-1.5539544305 C,0,-0.1570505115,1.2634754757,-0.8946238167 O,0,-0.0375529989,2.2496542632,-1.6006371487 O,0,-0.5748975224,-2.1152591347,-0.9528721999 H,0,3.361981872,-0.8567520631,2.8569535249 H,0,1.577715942,-0.6971257619,3.1509741768 H,0,2.557060011,-1.4151605225,-0.9144402698 H,0,4.0092513968,-1.338926044,0.1736812888 H,0,1.8411594132,2.2356507081,0.46008441 H,0,1.3225882265,-1.9609140777,1.0828589878 H,0,-0.4655540103,-0.8680657429,1.7057905487 H,0,-0.133548246,1.8268103945,1.305726336 H,0,4.2709199558,0.7566536325,-0.1298375795 H,0,2.8465961002,0.8674383199,-1.2513997201 H,0,1.8543783167,1.5904722634,2.8102702468 H,0,3.6156704311,1.2356978119,2.5510265316 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4406 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5874 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1251 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1191 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.4415 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5833 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.12 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.1252 calculate D2E/DX2 analytically ! ! R9 R(3,6) 2.6679 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.4415 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.4407 calculate D2E/DX2 analytically ! ! R12 R(3,18) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(4,5) 2.6677 calculate D2E/DX2 analytically ! ! R14 R(4,19) 1.0956 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3593 calculate D2E/DX2 analytically ! ! R16 R(5,9) 1.4922 calculate D2E/DX2 analytically ! ! R17 R(5,20) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.4922 calculate D2E/DX2 analytically ! ! R19 R(6,21) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(7,22) 1.1252 calculate D2E/DX2 analytically ! ! R21 R(7,23) 1.1199 calculate D2E/DX2 analytically ! ! R22 R(8,24) 1.1191 calculate D2E/DX2 analytically ! ! R23 R(8,25) 1.1251 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.4101 calculate D2E/DX2 analytically ! ! R25 R(9,13) 1.2187 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.4102 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.2187 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 112.2925 calculate D2E/DX2 analytically ! ! A2 A(4,1,14) 110.7297 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 112.1427 calculate D2E/DX2 analytically ! ! A4 A(8,1,14) 103.9529 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 109.3519 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.9787 calculate D2E/DX2 analytically ! ! A7 A(4,2,7) 112.3724 calculate D2E/DX2 analytically ! ! A8 A(4,2,16) 111.9609 calculate D2E/DX2 analytically ! ! A9 A(4,2,17) 110.6443 calculate D2E/DX2 analytically ! ! A10 A(7,2,16) 109.3604 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 104.1473 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 107.9882 calculate D2E/DX2 analytically ! ! A13 A(6,3,7) 110.1994 calculate D2E/DX2 analytically ! ! A14 A(6,3,8) 96.5234 calculate D2E/DX2 analytically ! ! A15 A(6,3,18) 61.5291 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 118.9459 calculate D2E/DX2 analytically ! ! A17 A(7,3,18) 119.7752 calculate D2E/DX2 analytically ! ! A18 A(8,3,18) 121.2472 calculate D2E/DX2 analytically ! ! A19 A(1,4,2) 118.9567 calculate D2E/DX2 analytically ! ! A20 A(1,4,5) 96.602 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 121.2461 calculate D2E/DX2 analytically ! ! A22 A(2,4,5) 110.0853 calculate D2E/DX2 analytically ! ! A23 A(2,4,19) 119.7655 calculate D2E/DX2 analytically ! ! A24 A(5,4,19) 61.5527 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 104.3654 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 92.4972 calculate D2E/DX2 analytically ! ! A27 A(4,5,20) 79.271 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 107.8474 calculate D2E/DX2 analytically ! ! A29 A(6,5,20) 129.4678 calculate D2E/DX2 analytically ! ! A30 A(9,5,20) 122.4734 calculate D2E/DX2 analytically ! ! A31 A(3,6,5) 104.3064 calculate D2E/DX2 analytically ! ! A32 A(3,6,11) 92.5396 calculate D2E/DX2 analytically ! ! A33 A(3,6,21) 79.2957 calculate D2E/DX2 analytically ! ! A34 A(5,6,11) 107.8496 calculate D2E/DX2 analytically ! ! A35 A(5,6,21) 129.4731 calculate D2E/DX2 analytically ! ! A36 A(11,6,21) 122.465 calculate D2E/DX2 analytically ! ! A37 A(2,7,3) 112.3627 calculate D2E/DX2 analytically ! ! A38 A(2,7,22) 104.1603 calculate D2E/DX2 analytically ! ! A39 A(2,7,23) 109.3395 calculate D2E/DX2 analytically ! ! A40 A(3,7,22) 110.6329 calculate D2E/DX2 analytically ! ! A41 A(3,7,23) 111.9825 calculate D2E/DX2 analytically ! ! A42 A(22,7,23) 107.9953 calculate D2E/DX2 analytically ! ! A43 A(1,8,3) 112.2937 calculate D2E/DX2 analytically ! ! A44 A(1,8,24) 109.3659 calculate D2E/DX2 analytically ! ! A45 A(1,8,25) 103.9466 calculate D2E/DX2 analytically ! ! A46 A(3,8,24) 112.1346 calculate D2E/DX2 analytically ! ! A47 A(3,8,25) 110.7373 calculate D2E/DX2 analytically ! ! A48 A(24,8,25) 107.9702 calculate D2E/DX2 analytically ! ! A49 A(5,9,10) 108.4156 calculate D2E/DX2 analytically ! ! A50 A(5,9,13) 134.8707 calculate D2E/DX2 analytically ! ! A51 A(10,9,13) 116.7136 calculate D2E/DX2 analytically ! ! A52 A(9,10,11) 107.4706 calculate D2E/DX2 analytically ! ! A53 A(6,11,10) 108.4146 calculate D2E/DX2 analytically ! ! A54 A(6,11,12) 134.8696 calculate D2E/DX2 analytically ! ! A55 A(10,11,12) 116.7158 calculate D2E/DX2 analytically ! ! D1 D(8,1,4,2) 45.9141 calculate D2E/DX2 analytically ! ! D2 D(8,1,4,5) -71.4178 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,19) -132.0334 calculate D2E/DX2 analytically ! ! D4 D(14,1,4,2) -69.7949 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 172.8732 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,19) 112.2576 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,2) 169.5204 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,5) 52.1885 calculate D2E/DX2 analytically ! ! D9 D(15,1,4,19) -8.4271 calculate D2E/DX2 analytically ! ! D10 D(4,1,8,3) -0.1833 calculate D2E/DX2 analytically ! ! D11 D(4,1,8,24) 124.9693 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,25) -119.9277 calculate D2E/DX2 analytically ! ! D13 D(14,1,8,3) 119.5553 calculate D2E/DX2 analytically ! ! D14 D(14,1,8,24) -115.2921 calculate D2E/DX2 analytically ! ! D15 D(14,1,8,25) -0.1891 calculate D2E/DX2 analytically ! ! D16 D(15,1,8,3) -125.335 calculate D2E/DX2 analytically ! ! D17 D(15,1,8,24) -0.1824 calculate D2E/DX2 analytically ! ! D18 D(15,1,8,25) 114.9205 calculate D2E/DX2 analytically ! ! D19 D(7,2,4,1) -45.7308 calculate D2E/DX2 analytically ! ! D20 D(7,2,4,5) 64.2821 calculate D2E/DX2 analytically ! ! D21 D(7,2,4,19) 132.2477 calculate D2E/DX2 analytically ! ! D22 D(16,2,4,1) -169.2705 calculate D2E/DX2 analytically ! ! D23 D(16,2,4,5) -59.2576 calculate D2E/DX2 analytically ! ! D24 D(16,2,4,19) 8.708 calculate D2E/DX2 analytically ! ! D25 D(17,2,4,1) 70.2152 calculate D2E/DX2 analytically ! ! D26 D(17,2,4,5) -179.7719 calculate D2E/DX2 analytically ! ! D27 D(17,2,4,19) -111.8063 calculate D2E/DX2 analytically ! ! D28 D(4,2,7,3) -0.2202 calculate D2E/DX2 analytically ! ! D29 D(4,2,7,22) 119.5667 calculate D2E/DX2 analytically ! ! D30 D(4,2,7,23) -125.2051 calculate D2E/DX2 analytically ! ! D31 D(16,2,7,3) 124.7594 calculate D2E/DX2 analytically ! ! D32 D(16,2,7,22) -115.4538 calculate D2E/DX2 analytically ! ! D33 D(16,2,7,23) -0.2256 calculate D2E/DX2 analytically ! ! D34 D(17,2,7,3) -120.0179 calculate D2E/DX2 analytically ! ! D35 D(17,2,7,22) -0.231 calculate D2E/DX2 analytically ! ! D36 D(17,2,7,23) 114.9972 calculate D2E/DX2 analytically ! ! D37 D(7,3,6,5) 59.1963 calculate D2E/DX2 analytically ! ! D38 D(7,3,6,11) -49.9483 calculate D2E/DX2 analytically ! ! D39 D(7,3,6,21) -172.5259 calculate D2E/DX2 analytically ! ! D40 D(8,3,6,5) -64.9379 calculate D2E/DX2 analytically ! ! D41 D(8,3,6,11) -174.0824 calculate D2E/DX2 analytically ! ! D42 D(8,3,6,21) 63.3399 calculate D2E/DX2 analytically ! ! D43 D(18,3,6,5) 172.9259 calculate D2E/DX2 analytically ! ! D44 D(18,3,6,11) 63.7814 calculate D2E/DX2 analytically ! ! D45 D(18,3,6,21) -58.7963 calculate D2E/DX2 analytically ! ! D46 D(6,3,7,2) -64.0034 calculate D2E/DX2 analytically ! ! D47 D(6,3,7,22) -179.9522 calculate D2E/DX2 analytically ! ! D48 D(6,3,7,23) 59.5178 calculate D2E/DX2 analytically ! ! D49 D(8,3,7,2) 45.9845 calculate D2E/DX2 analytically ! ! D50 D(8,3,7,22) -69.9643 calculate D2E/DX2 analytically ! ! D51 D(8,3,7,23) 169.5056 calculate D2E/DX2 analytically ! ! D52 D(18,3,7,2) -131.9965 calculate D2E/DX2 analytically ! ! D53 D(18,3,7,22) 112.0546 calculate D2E/DX2 analytically ! ! D54 D(18,3,7,23) -8.4754 calculate D2E/DX2 analytically ! ! D55 D(6,3,8,1) 71.6744 calculate D2E/DX2 analytically ! ! D56 D(6,3,8,24) -51.9452 calculate D2E/DX2 analytically ! ! D57 D(6,3,8,25) -172.6189 calculate D2E/DX2 analytically ! ! D58 D(7,3,8,1) -45.7382 calculate D2E/DX2 analytically ! ! D59 D(7,3,8,24) -169.3578 calculate D2E/DX2 analytically ! ! D60 D(7,3,8,25) 69.9685 calculate D2E/DX2 analytically ! ! D61 D(18,3,8,1) 132.212 calculate D2E/DX2 analytically ! ! D62 D(18,3,8,24) 8.5924 calculate D2E/DX2 analytically ! ! D63 D(18,3,8,25) -112.0812 calculate D2E/DX2 analytically ! ! D64 D(1,4,5,6) 64.9476 calculate D2E/DX2 analytically ! ! D65 D(1,4,5,9) 174.0857 calculate D2E/DX2 analytically ! ! D66 D(1,4,5,20) -63.318 calculate D2E/DX2 analytically ! ! D67 D(2,4,5,6) -59.1955 calculate D2E/DX2 analytically ! ! D68 D(2,4,5,9) 49.9426 calculate D2E/DX2 analytically ! ! D69 D(2,4,5,20) 172.539 calculate D2E/DX2 analytically ! ! D70 D(19,4,5,6) -172.967 calculate D2E/DX2 analytically ! ! D71 D(19,4,5,9) -63.8289 calculate D2E/DX2 analytically ! ! D72 D(19,4,5,20) 58.7675 calculate D2E/DX2 analytically ! ! D73 D(4,5,6,3) -0.0194 calculate D2E/DX2 analytically ! ! D74 D(4,5,6,11) 97.4595 calculate D2E/DX2 analytically ! ! D75 D(4,5,6,21) -87.8243 calculate D2E/DX2 analytically ! ! D76 D(9,5,6,3) -97.4724 calculate D2E/DX2 analytically ! ! D77 D(9,5,6,11) 0.0065 calculate D2E/DX2 analytically ! ! D78 D(9,5,6,21) 174.7227 calculate D2E/DX2 analytically ! ! D79 D(20,5,6,3) 87.7998 calculate D2E/DX2 analytically ! ! D80 D(20,5,6,11) -174.7213 calculate D2E/DX2 analytically ! ! D81 D(20,5,6,21) -0.0051 calculate D2E/DX2 analytically ! ! D82 D(4,5,9,10) -106.2442 calculate D2E/DX2 analytically ! ! D83 D(4,5,9,13) 73.6369 calculate D2E/DX2 analytically ! ! D84 D(6,5,9,10) -0.2859 calculate D2E/DX2 analytically ! ! D85 D(6,5,9,13) 179.5952 calculate D2E/DX2 analytically ! ! D86 D(20,5,9,10) 174.8908 calculate D2E/DX2 analytically ! ! D87 D(20,5,9,13) -5.2281 calculate D2E/DX2 analytically ! ! D88 D(3,6,11,10) 106.1858 calculate D2E/DX2 analytically ! ! D89 D(3,6,11,12) -73.7038 calculate D2E/DX2 analytically ! ! D90 D(5,6,11,10) 0.2749 calculate D2E/DX2 analytically ! ! D91 D(5,6,11,12) -179.6147 calculate D2E/DX2 analytically ! ! D92 D(21,6,11,10) -174.892 calculate D2E/DX2 analytically ! ! D93 D(21,6,11,12) 5.2184 calculate D2E/DX2 analytically ! ! D94 D(5,9,10,11) 0.4532 calculate D2E/DX2 analytically ! ! D95 D(13,9,10,11) -179.4525 calculate D2E/DX2 analytically ! ! D96 D(9,10,11,6) -0.4493 calculate D2E/DX2 analytically ! ! D97 D(9,10,11,12) 179.4631 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388283 -0.529704 2.397775 2 6 0 2.964434 -0.950731 0.019722 3 6 0 2.466366 1.394082 0.778076 4 6 0 2.141259 -1.237843 1.167757 5 6 0 -0.331637 -0.317313 0.775194 6 6 0 -0.167174 1.017346 0.577095 7 6 0 3.158948 0.603853 -0.208721 8 6 0 2.578337 1.029326 2.167311 9 6 0 -0.432029 -0.969368 -0.563238 10 8 0 -0.327543 0.028671 -1.553954 11 6 0 -0.157051 1.263475 -0.894624 12 8 0 -0.037553 2.249654 -1.600637 13 8 0 -0.574898 -2.115259 -0.952872 14 1 0 3.361982 -0.856752 2.856954 15 1 0 1.577716 -0.697126 3.150974 16 1 0 2.557060 -1.415161 -0.914440 17 1 0 4.009251 -1.338926 0.173681 18 1 0 1.841159 2.235651 0.460084 19 1 0 1.322588 -1.960914 1.082859 20 1 0 -0.465554 -0.868066 1.705791 21 1 0 -0.133548 1.826810 1.305726 22 1 0 4.270920 0.756654 -0.129838 23 1 0 2.846596 0.867438 -1.251400 24 1 0 1.854378 1.590472 2.810270 25 1 0 3.615670 1.235698 2.551027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.482811 0.000000 3 C 2.516043 2.514223 0.000000 4 C 1.440634 1.441539 2.680405 0.000000 5 C 3.174247 3.440355 3.279893 2.667714 0.000000 6 C 3.498371 3.740449 2.667931 3.280796 1.359266 7 C 2.944945 1.583273 1.441492 2.514404 3.741767 8 C 1.587390 2.946495 1.440680 2.515989 3.495622 9 C 4.112793 3.446180 3.973124 3.112915 1.492198 10 O 4.827386 3.777935 3.886983 3.886741 2.354709 11 C 4.531457 3.934768 3.114048 3.973945 2.306006 12 O 5.440295 4.677601 3.558074 4.957204 3.510040 13 O 4.745657 3.850835 4.955899 3.555902 2.505594 14 H 1.125120 2.866489 3.192196 2.118674 4.274054 15 H 1.119088 3.433955 3.285345 2.131456 3.071517 16 H 3.432680 1.119959 3.280957 2.130699 3.522031 17 H 2.868619 1.125186 3.196110 2.118443 4.499869 18 H 3.420698 3.407153 1.095555 3.557530 3.367189 19 H 2.216545 2.201452 3.557684 1.095565 2.352136 20 H 2.955963 3.822889 3.817607 2.687320 1.089620 21 H 3.620133 4.355001 2.687977 3.819147 2.217649 22 H 3.404095 2.155095 2.118263 3.193309 4.812070 23 H 3.934277 2.221570 2.130892 3.283600 3.951188 24 H 2.224939 3.934094 2.131411 3.283217 3.543987 25 H 2.155599 3.407651 2.118806 3.194640 4.598550 6 7 8 9 10 6 C 0.000000 7 C 3.442611 0.000000 8 C 3.172816 2.482673 0.000000 9 C 2.305979 3.936474 4.529126 0.000000 10 O 2.354690 3.781019 4.826309 1.410148 0.000000 11 C 1.492192 3.449842 4.112495 2.273988 1.410151 12 O 2.505574 3.855348 4.746527 3.404983 2.240321 13 O 3.510022 4.678561 5.437540 1.218726 2.240295 14 H 4.600537 3.401904 2.155689 5.109297 5.818305 15 H 3.550903 3.934514 2.224740 4.231852 5.127684 16 H 3.945024 2.221874 3.933593 3.042487 3.288550 17 H 4.812202 2.154911 3.410380 4.517145 4.864446 18 H 2.351885 2.201506 2.216591 4.060384 3.691934 19 H 3.368267 3.408582 3.419719 2.602207 3.692447 20 H 2.217603 4.355332 3.616402 2.271537 3.383655 21 H 1.089618 3.824880 2.955102 3.376497 3.383595 22 H 4.501599 1.125190 2.866371 5.028391 4.868668 23 H 3.528268 1.119919 3.433039 3.820577 3.297003 24 H 3.066304 3.433603 1.119106 4.812588 5.123130 25 H 4.272470 2.867757 1.125117 5.562808 5.818652 11 12 13 14 15 11 C 0.000000 12 O 1.218722 0.000000 13 O 3.404972 4.445313 0.000000 14 H 5.563568 6.409112 5.621177 0.000000 15 H 4.818738 5.819830 4.846277 1.815360 0.000000 16 H 3.813382 4.542439 3.209482 3.896554 4.242910 17 H 5.027111 5.692340 4.783956 2.802035 3.897248 18 H 2.602538 2.788607 5.173412 4.197718 3.988918 19 H 4.061583 5.174942 2.787199 2.919882 2.437078 20 H 3.376507 4.564628 2.938696 3.996916 2.508531 21 H 2.271440 2.938530 4.564643 4.671889 3.564214 22 H 4.522023 4.791163 5.692734 3.514281 4.486708 23 H 3.050578 3.217266 4.548870 4.485200 4.841365 24 H 4.228358 4.844588 5.813353 2.874710 2.329319 25 H 5.109472 5.622318 6.408360 2.129858 2.872108 16 17 18 19 20 16 H 0.000000 17 H 1.816227 0.000000 18 H 3.966138 4.190495 0.000000 19 H 2.410596 2.903727 4.274099 0.000000 20 H 4.037464 4.753204 4.062729 2.186279 0.000000 21 H 4.762236 5.335373 2.186717 4.064094 2.744565 22 H 2.875708 2.133553 2.905026 4.189089 5.333238 23 H 2.325431 2.872397 2.410827 3.971264 4.767314 24 H 4.837464 4.491821 2.437171 3.984858 3.556174 25 H 4.489673 3.526381 2.919047 4.199056 4.668687 21 22 23 24 25 21 H 0.000000 22 H 4.754516 0.000000 23 H 4.042344 1.816280 0.000000 24 H 2.504268 3.896044 4.243164 0.000000 25 H 3.994600 2.801048 3.896862 1.815275 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371631 -0.792968 0.810530 2 6 0 1.356028 -0.791564 -1.455061 3 6 0 1.420211 1.340512 -0.124102 4 6 0 1.420859 -1.339893 -0.123457 5 6 0 -0.770386 -0.679078 1.247115 6 6 0 -0.771332 0.680188 1.246652 7 6 0 1.358667 0.791707 -1.455615 8 6 0 2.369489 0.794420 0.811961 9 6 0 -1.673309 -1.137415 0.151071 10 8 0 -2.209660 -0.001006 -0.488788 11 6 0 -1.675002 1.136572 0.150417 12 8 0 -2.023409 2.221861 -0.280910 13 8 0 -2.019973 -2.223450 -0.279792 14 1 0 3.422616 -1.062575 0.512812 15 1 0 2.201488 -1.164967 1.852176 16 1 0 0.460833 -1.161545 -2.017242 17 1 0 2.274480 -1.068314 -2.043190 18 1 0 0.727433 2.137162 0.168555 19 1 0 0.729200 -2.136936 0.170808 20 1 0 -0.296910 -1.371122 1.942937 21 1 0 -0.298919 1.373442 1.941988 22 1 0 2.280351 1.065228 -2.040196 23 1 0 0.466847 1.163874 -2.021626 24 1 0 2.195041 1.164342 1.853653 25 1 0 3.420746 1.067276 0.518195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1502059 0.7172456 0.5889247 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 479.0820634029 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= 64 RedAO= F EigKep= 0.00D+00 NBF= 64 NBsUse= 64 1.00D-04 EigRej= 0.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Diels Alder\iii regio\TS 3 AM1.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=918038. 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) = -0.699430903978E-02 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 64 NOA= 35 NOB= 35 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 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=895492. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 78. LinEq1: Iter= 0 NonCon= 78 RMS=3.70D-01 Max=9.56D+00 NDo= 78 AX will form 78 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 78 RMS=7.04D-02 Max=6.78D-01 NDo= 78 LinEq1: Iter= 2 NonCon= 78 RMS=2.20D-02 Max=3.53D-01 NDo= 78 LinEq1: Iter= 3 NonCon= 78 RMS=3.71D-03 Max=3.13D-02 NDo= 78 LinEq1: Iter= 4 NonCon= 78 RMS=4.35D-04 Max=3.15D-03 NDo= 78 LinEq1: Iter= 5 NonCon= 78 RMS=5.53D-05 Max=6.05D-04 NDo= 78 LinEq1: Iter= 6 NonCon= 78 RMS=9.15D-06 Max=9.42D-05 NDo= 78 LinEq1: Iter= 7 NonCon= 78 RMS=1.51D-06 Max=2.23D-05 NDo= 78 LinEq1: Iter= 8 NonCon= 44 RMS=4.19D-07 Max=7.67D-06 NDo= 78 LinEq1: Iter= 9 NonCon= 3 RMS=9.96D-08 Max=1.11D-06 NDo= 78 LinEq1: Iter= 10 NonCon= 2 RMS=1.67D-08 Max=1.94D-07 NDo= 78 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.82D-08 NDo= 78 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 123.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55042 -1.45071 -1.43454 -1.37942 -1.26188 Alpha occ. eigenvalues -- -1.17214 -1.16889 -0.97892 -0.90142 -0.84722 Alpha occ. eigenvalues -- -0.83925 -0.82589 -0.68497 -0.67670 -0.65595 Alpha occ. eigenvalues -- -0.64052 -0.62967 -0.59902 -0.58742 -0.57808 Alpha occ. eigenvalues -- -0.55990 -0.55514 -0.55506 -0.53198 -0.51557 Alpha occ. eigenvalues -- -0.47653 -0.47113 -0.46734 -0.45251 -0.45147 Alpha occ. eigenvalues -- -0.43908 -0.43487 -0.43081 -0.41380 -0.26886 Alpha virt. eigenvalues -- -0.05618 -0.04520 0.04699 0.04785 0.05923 Alpha virt. eigenvalues -- 0.07850 0.09633 0.12091 0.12468 0.12517 Alpha virt. eigenvalues -- 0.13183 0.13660 0.13861 0.14069 0.14548 Alpha virt. eigenvalues -- 0.14851 0.14876 0.15529 0.15808 0.15935 Alpha virt. eigenvalues -- 0.16165 0.17410 0.17722 0.18512 0.18643 Alpha virt. eigenvalues -- 0.18947 0.19334 0.22047 0.22333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126841 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.132789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.225498 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.225508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.170405 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170441 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.132680 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.126883 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.681715 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.257564 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.681722 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.248192 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.248216 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.895423 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.917185 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900413 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.893924 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862355 19 H 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 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862353 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.816390 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.816398 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.894166 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900363 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917278 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 O 0.000000 11 C 0.000000 12 O 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.895296 Mulliken charges: 1 1 C -0.126841 2 C -0.132789 3 C -0.225498 4 C -0.225508 5 C -0.170405 6 C -0.170441 7 C -0.132680 8 C -0.126883 9 C 0.318285 10 O -0.257564 11 C 0.318278 12 O -0.248192 13 O -0.248216 14 H 0.104577 15 H 0.082815 16 H 0.099587 17 H 0.106076 18 H 0.137645 19 H 0.137647 20 H 0.183610 21 H 0.183602 22 H 0.105834 23 H 0.099637 24 H 0.082722 25 H 0.104704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060551 2 C 0.072874 3 C -0.087854 4 C -0.087861 5 C 0.013205 6 C 0.013161 7 C 0.072791 8 C 0.060543 9 C 0.318285 10 O -0.257564 11 C 0.318278 12 O -0.248192 13 O -0.248216 APT charges: 1 1 C -0.070845 2 C -0.101736 3 C -0.287311 4 C -0.287456 5 C -0.074345 6 C -0.074540 7 C -0.100696 8 C -0.071438 9 C 1.063345 10 O -0.765118 11 C 1.063770 12 O -0.661166 13 O -0.660941 14 H 0.061040 15 H 0.041799 16 H 0.060975 17 H 0.065448 18 H 0.156874 19 H 0.156979 20 H 0.128177 21 H 0.128219 22 H 0.064900 23 H 0.061046 24 H 0.041654 25 H 0.061346 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031995 2 C 0.024687 3 C -0.130437 4 C -0.130476 5 C 0.053832 6 C 0.053679 7 C 0.025250 8 C 0.031562 9 C 1.063345 10 O -0.765118 11 C 1.063770 12 O -0.661166 13 O -0.660941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5871 Y= 0.0028 Z= 2.7701 Tot= 5.3586 N-N= 4.790820634029D+02 E-N=-8.579747788760D+02 KE=-4.842913108202D+01 Exact polarizability: 115.179 -0.020 171.366 -1.191 0.012 82.882 Approx polarizability: 68.129 -0.044 171.606 4.762 0.003 62.135 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 --- -231.0938 -1.8376 -0.1514 -0.0082 0.1250 1.1317 Low frequencies --- 1.2785 34.6223 51.6980 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 109.0323453 24.6049588 28.0352444 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 -- -231.0938 34.6219 51.6979 Red. masses -- 5.7111 2.2985 3.8868 Frc consts -- 0.1797 0.0016 0.0061 IR Inten -- 100.5271 0.1812 5.7958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.06 -0.04 0.05 0.09 -0.09 -0.01 0.05 2 6 -0.14 0.04 0.07 0.15 -0.05 0.01 0.22 0.02 -0.08 3 6 -0.15 0.00 0.09 -0.05 -0.01 -0.03 0.04 0.01 -0.05 4 6 -0.15 0.00 0.09 0.05 -0.01 0.03 0.03 0.01 -0.08 5 6 0.29 -0.02 -0.21 -0.02 -0.05 -0.02 0.08 0.00 -0.08 6 6 0.29 0.02 -0.21 0.02 -0.05 0.02 0.08 0.00 -0.09 7 6 -0.14 -0.04 0.07 -0.15 -0.05 -0.01 0.21 0.02 -0.07 8 6 -0.10 -0.04 0.06 0.04 0.05 -0.09 -0.07 -0.01 0.06 9 6 0.10 0.00 -0.05 -0.03 0.00 -0.03 -0.06 -0.01 0.04 10 8 0.01 0.00 0.03 0.00 0.03 0.00 -0.13 -0.01 0.09 11 6 0.10 0.00 -0.05 0.03 0.00 0.03 -0.05 -0.01 0.02 12 8 0.01 0.00 0.01 0.05 0.02 0.06 -0.10 -0.01 0.05 13 8 0.01 0.00 0.01 -0.05 0.02 -0.06 -0.13 -0.01 0.10 14 1 -0.13 -0.05 0.01 -0.01 -0.03 0.26 -0.06 -0.02 0.19 15 1 -0.06 0.01 0.06 -0.19 0.17 0.11 -0.23 -0.01 0.03 16 1 -0.14 0.01 0.07 0.31 -0.22 -0.13 0.32 0.02 -0.23 17 1 -0.15 -0.05 0.10 0.30 0.10 0.17 0.32 0.03 0.06 18 1 0.17 0.32 -0.05 -0.04 -0.01 -0.01 0.02 0.02 -0.14 19 1 0.17 -0.32 -0.05 0.04 -0.01 0.01 -0.01 0.00 -0.20 20 1 0.22 0.01 -0.14 -0.04 -0.08 -0.04 0.14 0.00 -0.12 21 1 0.22 -0.01 -0.14 0.04 -0.08 0.03 0.14 0.00 -0.13 22 1 -0.15 0.05 0.10 -0.29 0.11 -0.17 0.29 0.04 0.06 23 1 -0.14 -0.01 0.07 -0.31 -0.22 0.12 0.29 0.02 -0.18 24 1 -0.06 -0.01 0.06 0.19 0.17 -0.11 -0.19 -0.01 0.04 25 1 -0.13 0.04 0.01 0.01 -0.03 -0.26 -0.04 -0.02 0.18 4 5 6 A A A Frequencies -- 53.4389 75.4751 96.3307 Red. masses -- 4.4878 3.9557 4.8862 Frc consts -- 0.0076 0.0133 0.0267 IR Inten -- 0.5406 0.6296 1.8094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.02 0.11 0.13 -0.04 0.24 0.00 -0.01 2 6 0.04 0.16 -0.06 -0.06 0.00 0.03 -0.02 0.00 0.10 3 6 0.03 0.06 0.12 -0.07 0.04 -0.05 0.13 0.00 0.09 4 6 -0.04 0.06 -0.10 0.08 0.04 0.05 0.13 0.00 0.09 5 6 -0.03 -0.02 0.04 -0.05 -0.13 -0.01 0.01 0.00 -0.13 6 6 0.01 -0.02 -0.02 0.05 -0.13 0.01 0.01 0.00 -0.13 7 6 -0.10 0.17 0.08 0.07 0.00 -0.03 -0.02 0.00 0.10 8 6 0.08 -0.05 0.01 -0.11 0.13 0.04 0.24 0.00 -0.01 9 6 -0.05 -0.05 0.07 -0.10 -0.04 -0.01 -0.09 0.00 -0.05 10 8 0.02 -0.07 -0.01 0.00 0.01 0.00 -0.15 0.00 0.00 11 6 0.07 -0.05 -0.08 0.10 -0.04 0.01 -0.09 0.00 -0.05 12 8 0.16 -0.06 -0.19 0.21 -0.01 0.00 -0.16 0.00 0.00 13 8 -0.13 -0.06 0.17 -0.21 -0.01 0.00 -0.16 0.00 0.00 14 1 -0.06 -0.14 0.05 0.11 0.28 -0.17 0.20 0.00 -0.13 15 1 -0.17 -0.06 -0.04 0.27 0.07 -0.03 0.36 0.00 0.01 16 1 0.13 0.15 -0.19 -0.17 0.03 0.18 -0.09 0.00 0.21 17 1 0.13 0.30 0.01 -0.17 -0.10 -0.09 -0.09 0.00 -0.01 18 1 0.10 0.07 0.23 -0.14 0.02 -0.13 0.19 0.02 0.17 19 1 -0.10 0.08 -0.18 0.14 0.02 0.12 0.19 -0.02 0.17 20 1 -0.03 -0.01 0.06 -0.10 -0.17 -0.02 0.04 0.01 -0.15 21 1 0.00 -0.01 -0.03 0.10 -0.17 0.02 0.04 -0.01 -0.15 22 1 -0.21 0.30 -0.03 0.18 -0.10 0.09 -0.10 0.00 -0.01 23 1 -0.22 0.15 0.25 0.18 0.03 -0.18 -0.09 0.00 0.21 24 1 0.23 -0.06 0.04 -0.27 0.07 0.03 0.36 0.00 0.01 25 1 0.07 -0.14 -0.11 -0.11 0.28 0.17 0.21 0.00 -0.13 7 8 9 A A A Frequencies -- 145.6141 159.6971 302.8399 Red. masses -- 3.1182 15.6975 2.1706 Frc consts -- 0.0390 0.2359 0.1173 IR Inten -- 0.8638 1.0304 0.1777 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 -0.09 -0.01 0.00 -0.01 0.02 0.00 -0.06 2 6 0.12 -0.05 -0.05 0.00 0.00 -0.01 0.05 0.00 0.03 3 6 -0.14 -0.08 0.07 -0.01 0.00 -0.01 0.13 0.05 -0.06 4 6 0.14 -0.08 -0.07 0.00 0.00 -0.01 -0.13 0.05 0.06 5 6 0.01 0.07 0.00 0.01 0.00 0.00 -0.09 -0.01 0.07 6 6 -0.01 0.07 0.00 0.01 0.00 0.00 0.09 -0.01 -0.07 7 6 -0.12 -0.04 0.05 0.00 0.00 -0.01 -0.04 0.00 -0.03 8 6 -0.15 -0.05 0.09 -0.01 0.00 -0.01 -0.02 0.00 0.06 9 6 0.01 0.04 0.02 0.09 0.00 -0.06 -0.06 -0.01 0.04 10 8 0.00 0.03 0.00 0.57 0.00 -0.47 0.00 -0.01 0.00 11 6 -0.01 0.04 -0.02 0.09 0.00 -0.06 0.06 -0.01 -0.04 12 8 0.00 0.04 -0.05 -0.34 0.01 0.30 -0.04 -0.01 0.05 13 8 0.00 0.04 0.05 -0.34 -0.01 0.30 0.04 -0.01 -0.05 14 1 0.16 0.16 -0.24 -0.01 0.00 0.00 -0.04 0.05 -0.32 15 1 0.32 -0.20 -0.12 -0.02 0.00 -0.01 0.25 -0.07 -0.05 16 1 0.20 -0.14 -0.11 0.01 0.00 -0.02 0.18 -0.06 -0.14 17 1 0.18 0.11 -0.02 0.01 0.00 -0.01 0.19 0.03 0.23 18 1 -0.10 -0.03 0.03 -0.01 0.00 -0.01 0.18 0.11 -0.08 19 1 0.10 -0.03 -0.03 -0.01 0.00 -0.01 -0.18 0.11 0.08 20 1 0.06 0.08 -0.02 -0.06 0.00 0.05 -0.21 -0.01 0.16 21 1 -0.06 0.08 0.02 -0.06 0.00 0.05 0.21 -0.01 -0.16 22 1 -0.18 0.11 0.02 0.01 0.00 -0.01 -0.19 0.03 -0.23 23 1 -0.20 -0.14 0.11 0.00 -0.01 -0.02 -0.18 -0.06 0.14 24 1 -0.32 -0.20 0.12 -0.02 0.00 -0.01 -0.25 -0.07 0.05 25 1 -0.16 0.16 0.24 -0.01 0.00 0.00 0.04 0.04 0.32 10 11 12 A A A Frequencies -- 328.4259 368.5665 384.1854 Red. masses -- 3.2832 1.9814 12.8168 Frc consts -- 0.2087 0.1586 1.1146 IR Inten -- 0.0088 14.3281 21.3194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 -0.03 0.01 0.09 0.01 0.00 -0.02 2 6 0.02 -0.01 0.04 -0.08 0.01 -0.04 0.01 0.00 0.02 3 6 0.13 0.04 -0.07 0.15 0.02 -0.07 -0.04 0.00 0.02 4 6 -0.13 0.04 0.07 0.15 -0.02 -0.07 -0.04 0.00 0.02 5 6 0.17 -0.01 -0.14 0.00 0.00 -0.01 -0.12 0.02 -0.17 6 6 -0.17 -0.01 0.14 0.00 0.00 -0.01 -0.12 -0.02 -0.17 7 6 -0.02 -0.01 -0.04 -0.08 -0.01 -0.04 0.01 0.00 0.02 8 6 0.01 0.01 0.04 -0.03 -0.01 0.09 0.01 0.00 -0.02 9 6 0.10 0.00 -0.09 -0.01 0.00 0.00 -0.11 0.01 -0.15 10 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.20 0.00 -0.22 11 6 -0.10 0.00 0.09 -0.01 0.00 0.00 -0.11 -0.01 -0.15 12 8 0.07 0.00 -0.04 0.01 0.01 0.01 0.28 0.30 0.35 13 8 -0.07 0.00 0.04 0.01 -0.01 0.01 0.28 -0.30 0.35 14 1 -0.06 0.04 -0.27 0.04 -0.01 0.36 -0.01 0.01 -0.09 15 1 0.20 -0.04 -0.03 -0.28 0.01 0.05 0.07 0.00 -0.01 16 1 0.14 -0.06 -0.10 -0.22 0.01 0.17 0.05 0.00 -0.03 17 1 0.15 0.00 0.23 -0.23 -0.01 -0.27 0.05 0.01 0.07 18 1 0.01 -0.08 0.00 0.17 0.06 -0.07 -0.05 -0.02 0.03 19 1 -0.01 -0.08 0.00 0.17 -0.06 -0.07 -0.05 0.02 0.03 20 1 0.32 -0.01 -0.24 0.05 -0.01 -0.05 -0.15 -0.02 -0.18 21 1 -0.32 -0.01 0.24 0.05 0.01 -0.05 -0.15 0.02 -0.18 22 1 -0.15 0.00 -0.23 -0.23 0.01 -0.27 0.05 -0.01 0.07 23 1 -0.14 -0.06 0.10 -0.22 -0.01 0.17 0.05 0.00 -0.03 24 1 -0.20 -0.04 0.02 -0.28 -0.01 0.05 0.07 0.00 -0.01 25 1 0.06 0.04 0.27 0.04 0.01 0.36 -0.01 -0.01 -0.09 13 14 15 A A A Frequencies -- 488.3165 527.1411 601.2365 Red. masses -- 4.8385 6.3015 3.2009 Frc consts -- 0.6798 1.0317 0.6817 IR Inten -- 0.0221 5.6159 2.6862 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.19 0.14 0.00 0.00 0.00 -0.06 -0.01 -0.08 2 6 0.01 0.20 0.20 0.00 0.01 0.01 0.02 -0.01 0.09 3 6 -0.06 0.00 -0.13 0.00 0.00 -0.01 0.04 0.26 -0.02 4 6 0.06 0.00 0.13 0.00 0.00 0.01 0.04 -0.26 -0.02 5 6 0.00 0.00 0.00 -0.10 -0.14 -0.13 -0.02 0.00 0.01 6 6 0.00 0.00 0.00 0.10 -0.14 0.13 -0.02 0.00 0.01 7 6 -0.01 0.20 -0.20 0.00 0.01 -0.01 0.02 0.01 0.09 8 6 -0.14 -0.19 -0.14 0.00 0.00 0.00 -0.06 0.01 -0.08 9 6 0.00 0.00 0.00 -0.14 0.15 -0.18 -0.08 0.00 0.06 10 8 0.00 0.00 0.00 0.00 0.21 0.00 0.04 0.00 -0.04 11 6 0.00 0.00 0.00 0.14 0.15 0.18 -0.08 0.00 0.06 12 8 0.00 0.00 0.00 -0.15 -0.09 -0.19 0.02 0.00 -0.02 13 8 0.00 0.00 0.00 0.15 -0.09 0.19 0.02 0.00 -0.02 14 1 0.16 -0.15 0.18 0.00 0.01 -0.02 -0.05 0.07 -0.12 15 1 0.17 -0.16 0.15 0.02 0.00 0.00 0.05 0.03 -0.04 16 1 0.01 0.16 0.23 0.00 0.00 0.00 0.07 0.03 -0.01 17 1 0.04 0.16 0.25 0.01 0.01 0.03 0.07 0.07 0.12 18 1 -0.04 -0.02 -0.04 -0.02 -0.04 0.01 0.25 0.47 -0.10 19 1 0.04 -0.02 0.04 0.02 -0.04 -0.01 0.25 -0.47 -0.10 20 1 0.00 0.01 0.01 -0.27 -0.39 -0.25 0.19 -0.01 -0.14 21 1 0.00 0.01 -0.01 0.27 -0.39 0.26 0.19 0.01 -0.14 22 1 -0.04 0.16 -0.24 -0.01 0.01 -0.03 0.07 -0.07 0.12 23 1 -0.01 0.16 -0.23 -0.01 0.00 0.00 0.07 -0.03 -0.01 24 1 -0.17 -0.16 -0.15 -0.02 0.00 0.00 0.05 -0.03 -0.05 25 1 -0.16 -0.15 -0.18 0.00 0.01 0.02 -0.04 -0.07 -0.12 16 17 18 A A A Frequencies -- 630.9192 670.7580 692.5465 Red. masses -- 4.4373 1.9845 2.0571 Frc consts -- 1.0407 0.5261 0.5813 IR Inten -- 0.5240 9.2464 82.2360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.07 0.05 -0.02 0.03 0.12 0.00 2 6 0.00 -0.04 0.05 -0.03 0.06 0.06 -0.01 0.06 -0.03 3 6 0.03 0.14 -0.02 0.01 -0.12 0.00 -0.02 -0.05 0.00 4 6 0.03 -0.14 -0.02 -0.01 -0.12 0.00 -0.02 0.05 0.00 5 6 -0.03 0.00 0.03 0.01 -0.02 0.02 -0.06 -0.02 0.01 6 6 -0.03 0.00 0.03 -0.01 -0.02 -0.02 -0.06 0.02 0.01 7 6 0.00 0.04 0.05 0.03 0.06 -0.06 -0.01 -0.06 -0.03 8 6 -0.04 0.04 -0.04 0.07 0.06 0.02 0.03 -0.12 0.00 9 6 0.24 0.00 -0.19 -0.06 0.01 0.09 0.02 -0.08 -0.01 10 8 -0.12 0.00 0.12 0.00 0.01 0.00 0.04 0.00 0.07 11 6 0.24 0.00 -0.19 0.06 0.01 -0.09 0.02 0.08 -0.01 12 8 -0.06 0.00 0.05 -0.03 0.02 0.01 -0.02 0.08 -0.02 13 8 -0.06 0.00 0.05 0.03 0.03 -0.01 -0.02 -0.08 -0.02 14 1 0.00 0.05 0.00 -0.08 0.10 -0.14 -0.01 -0.13 0.02 15 1 -0.05 0.02 -0.02 0.04 0.04 -0.01 -0.01 0.08 -0.01 16 1 0.00 0.01 0.02 0.04 0.05 -0.03 0.09 -0.04 -0.12 17 1 0.01 0.06 0.01 0.06 0.10 0.15 0.08 -0.01 0.11 18 1 -0.07 0.02 0.07 -0.34 -0.47 0.14 0.44 0.37 -0.10 19 1 -0.08 -0.02 0.07 0.33 -0.46 -0.14 0.45 -0.38 -0.11 20 1 -0.47 -0.01 0.32 0.13 -0.03 -0.07 -0.16 0.03 0.12 21 1 -0.47 0.01 0.32 -0.13 -0.03 0.07 -0.17 -0.03 0.13 22 1 0.01 -0.06 0.01 -0.06 0.11 -0.16 0.08 0.01 0.11 23 1 0.00 -0.01 0.02 -0.05 0.04 0.04 0.09 0.05 -0.12 24 1 -0.05 -0.02 -0.02 -0.04 0.05 0.01 -0.02 -0.08 -0.01 25 1 0.00 -0.05 0.00 0.08 0.10 0.14 -0.01 0.13 0.02 19 20 21 A A A Frequencies -- 699.9413 720.4952 728.6713 Red. masses -- 4.6168 3.5782 1.5656 Frc consts -- 1.3327 1.0944 0.4898 IR Inten -- 14.2888 0.2546 11.0722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.00 -0.04 0.03 -0.02 0.04 0.06 -0.03 2 6 0.01 -0.05 0.02 -0.01 0.04 0.03 -0.06 -0.12 0.02 3 6 0.01 0.05 0.00 0.00 -0.09 0.01 0.00 0.01 -0.01 4 6 0.01 -0.04 0.00 0.00 -0.09 -0.01 0.00 -0.02 -0.01 5 6 -0.01 -0.01 -0.07 -0.10 -0.01 0.09 0.02 0.00 -0.01 6 6 -0.01 0.01 -0.07 0.10 -0.01 -0.09 0.02 0.00 -0.01 7 6 0.01 0.05 0.02 0.02 0.03 -0.04 -0.06 0.12 0.02 8 6 -0.03 0.11 0.00 0.04 0.04 0.02 0.04 -0.06 -0.03 9 6 -0.01 -0.21 0.02 0.23 0.00 -0.16 -0.01 0.00 0.01 10 8 0.15 0.00 0.16 0.00 -0.01 0.00 0.01 0.00 0.00 11 6 -0.01 0.21 0.02 -0.23 0.00 0.16 -0.01 0.00 0.01 12 8 -0.04 0.20 -0.06 0.05 0.02 -0.04 0.00 0.00 0.00 13 8 -0.04 -0.20 -0.06 -0.05 0.02 0.04 0.00 0.00 0.00 14 1 0.01 0.11 -0.02 -0.05 0.07 -0.09 0.05 -0.19 0.26 15 1 0.02 -0.07 0.01 0.01 0.03 -0.01 -0.26 0.19 -0.02 16 1 -0.08 0.05 0.10 0.02 0.05 -0.02 0.13 -0.20 -0.17 17 1 -0.07 0.00 -0.10 0.03 0.07 0.09 0.15 0.24 0.18 18 1 -0.37 -0.31 0.09 -0.13 -0.19 0.01 -0.08 -0.13 0.20 19 1 -0.37 0.31 0.09 0.14 -0.21 -0.02 -0.07 0.12 0.20 20 1 0.19 0.18 -0.02 -0.44 -0.01 0.32 0.05 0.01 -0.02 21 1 0.20 -0.18 -0.02 0.44 -0.01 -0.32 0.06 -0.02 -0.03 22 1 -0.07 0.00 -0.10 -0.04 0.08 -0.10 0.15 -0.24 0.17 23 1 -0.09 -0.05 0.10 -0.03 0.04 0.03 0.13 0.20 -0.17 24 1 0.02 0.07 0.01 0.01 0.04 0.02 -0.26 -0.19 -0.02 25 1 0.01 -0.11 -0.02 0.04 0.05 0.07 0.05 0.19 0.27 22 23 24 A A A Frequencies -- 769.2317 850.1892 885.4026 Red. masses -- 7.6445 1.4334 2.4548 Frc consts -- 2.6651 0.6105 1.1338 IR Inten -- 7.6801 4.4377 3.4329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.02 -0.03 0.07 -0.06 0.18 0.01 2 6 -0.01 0.03 0.03 -0.07 -0.03 -0.03 0.07 -0.15 -0.01 3 6 -0.01 -0.08 0.01 0.03 -0.02 -0.01 0.00 -0.01 0.02 4 6 0.01 -0.08 -0.01 0.03 0.02 -0.01 0.00 0.01 0.02 5 6 -0.14 0.36 -0.15 -0.04 0.01 0.03 -0.02 0.00 0.02 6 6 0.14 0.36 0.15 -0.04 -0.01 0.03 -0.02 0.00 0.02 7 6 0.01 0.03 -0.03 -0.07 0.03 -0.03 0.07 0.15 -0.01 8 6 0.03 0.03 0.01 -0.02 0.03 0.07 -0.06 -0.18 0.01 9 6 -0.14 -0.08 -0.16 0.04 0.00 -0.04 0.02 0.00 -0.02 10 8 0.00 -0.04 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 11 6 0.14 -0.08 0.16 0.04 0.00 -0.04 0.02 0.00 -0.02 12 8 0.07 -0.20 0.08 -0.01 0.00 0.01 0.00 0.00 0.00 13 8 -0.07 -0.20 -0.08 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.03 0.05 -0.06 -0.01 0.17 -0.15 -0.14 0.03 -0.27 15 1 0.01 0.03 -0.01 0.22 -0.23 0.02 0.21 0.10 0.03 16 1 0.01 0.04 -0.01 0.14 -0.23 -0.19 -0.16 0.00 0.25 17 1 0.03 0.06 0.07 0.12 0.19 0.14 -0.14 -0.08 -0.30 18 1 -0.07 -0.13 0.01 0.09 0.05 -0.05 0.02 -0.03 0.13 19 1 0.07 -0.13 -0.01 0.09 -0.05 -0.05 0.02 0.04 0.14 20 1 -0.09 0.37 -0.17 0.31 -0.01 -0.21 0.22 0.01 -0.14 21 1 0.09 0.37 0.17 0.31 0.01 -0.21 0.22 -0.01 -0.14 22 1 -0.02 0.06 -0.07 0.11 -0.19 0.14 -0.13 0.08 -0.30 23 1 -0.01 0.04 0.01 0.14 0.23 -0.19 -0.16 0.00 0.24 24 1 -0.01 0.03 0.01 0.22 0.23 0.02 0.21 -0.09 0.03 25 1 0.03 0.06 0.06 -0.01 -0.17 -0.15 -0.14 -0.03 -0.27 25 26 27 A A A Frequencies -- 889.6210 920.7082 934.1410 Red. masses -- 1.5217 1.4418 1.7621 Frc consts -- 0.7096 0.7201 0.9060 IR Inten -- 22.5842 4.4279 17.8656 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.07 0.01 0.05 0.00 -0.04 0.05 2 6 0.02 0.07 0.04 0.09 0.02 0.01 0.02 -0.04 -0.05 3 6 -0.03 -0.02 0.01 -0.02 -0.04 -0.01 0.03 0.13 -0.02 4 6 -0.03 0.02 0.01 0.01 -0.04 0.01 -0.03 0.13 0.02 5 6 -0.05 0.01 0.05 0.00 -0.01 0.01 -0.08 0.02 0.05 6 6 -0.05 -0.01 0.05 0.00 -0.01 -0.01 0.08 0.02 -0.05 7 6 0.02 -0.07 0.04 -0.09 0.02 -0.01 -0.02 -0.04 0.04 8 6 0.02 0.00 -0.05 0.07 0.01 -0.05 0.00 -0.04 -0.05 9 6 0.06 0.00 -0.05 0.00 0.00 0.00 0.02 0.00 -0.02 10 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.06 0.00 -0.05 0.00 0.00 0.00 -0.02 0.00 0.02 12 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 13 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.03 -0.14 0.16 -0.17 -0.02 -0.33 -0.02 -0.04 -0.05 15 1 -0.20 0.15 -0.02 0.25 0.05 0.10 0.10 -0.13 0.03 16 1 -0.05 0.16 0.07 -0.10 0.03 0.27 -0.01 -0.13 0.05 17 1 -0.03 -0.09 0.03 -0.13 0.04 -0.31 -0.05 -0.01 -0.15 18 1 -0.05 -0.01 -0.05 0.20 0.10 0.11 -0.41 -0.34 0.20 19 1 -0.05 0.01 -0.05 -0.20 0.10 -0.11 0.41 -0.34 -0.21 20 1 0.47 0.00 -0.32 0.06 0.00 -0.03 0.19 -0.01 -0.17 21 1 0.47 0.00 -0.32 -0.05 0.00 0.03 -0.19 -0.01 0.17 22 1 -0.03 0.09 0.03 0.13 0.04 0.31 0.05 -0.01 0.14 23 1 -0.05 -0.16 0.07 0.10 0.03 -0.27 0.01 -0.13 -0.04 24 1 -0.20 -0.16 -0.02 -0.25 0.05 -0.10 -0.10 -0.13 -0.03 25 1 0.03 0.14 0.16 0.17 -0.02 0.33 0.01 -0.04 0.04 28 29 30 A A A Frequencies -- 959.4095 1002.7338 1058.4515 Red. masses -- 1.4093 2.8335 2.3535 Frc consts -- 0.7643 1.6786 1.5535 IR Inten -- 22.3581 35.5930 12.3700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.08 0.16 -0.02 0.00 0.00 -0.02 2 6 0.02 -0.01 -0.02 -0.04 0.17 0.08 0.02 0.00 0.00 3 6 0.01 0.04 -0.01 0.10 0.00 -0.05 0.01 0.00 0.00 4 6 -0.01 0.04 0.01 0.10 0.00 -0.05 -0.01 0.00 0.00 5 6 0.09 0.01 -0.07 0.02 0.01 -0.01 0.08 -0.03 0.10 6 6 -0.09 0.01 0.07 0.02 -0.01 -0.01 -0.08 -0.04 -0.10 7 6 -0.02 -0.01 0.02 -0.04 -0.17 0.08 -0.02 0.00 0.00 8 6 0.01 -0.02 -0.02 -0.07 -0.16 -0.02 0.00 0.00 0.02 9 6 -0.03 0.00 0.03 -0.01 0.00 0.00 -0.04 -0.03 -0.05 10 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.20 0.00 11 6 0.03 0.00 -0.03 -0.01 0.00 0.00 0.04 -0.03 0.05 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.08 0.01 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.08 -0.01 14 1 -0.02 -0.01 -0.05 -0.07 0.21 -0.15 0.01 0.00 0.03 15 1 0.05 -0.06 0.01 0.09 0.03 -0.04 -0.04 -0.01 -0.02 16 1 -0.01 -0.05 0.04 0.09 0.04 -0.04 -0.01 -0.01 0.05 17 1 -0.03 0.02 -0.11 0.07 0.22 0.16 -0.02 0.03 -0.05 18 1 -0.19 -0.16 0.07 -0.28 -0.39 0.08 -0.05 -0.05 -0.01 19 1 0.19 -0.16 -0.07 -0.28 0.39 0.08 0.05 -0.05 0.01 20 1 -0.52 0.00 0.33 0.00 0.05 0.05 0.26 0.42 0.43 21 1 0.53 0.00 -0.33 0.00 -0.05 0.05 -0.26 0.42 -0.43 22 1 0.03 0.02 0.11 0.07 -0.22 0.16 0.02 0.03 0.05 23 1 0.01 -0.05 -0.04 0.09 -0.04 -0.04 0.01 -0.01 -0.05 24 1 -0.05 -0.06 -0.01 0.09 -0.03 -0.04 0.04 -0.01 0.02 25 1 0.02 -0.01 0.05 -0.07 -0.21 -0.15 -0.01 0.00 -0.03 31 32 33 A A A Frequencies -- 1062.7149 1091.6607 1103.0081 Red. masses -- 1.8804 4.2503 1.2765 Frc consts -- 1.2512 2.9843 0.9150 IR Inten -- 14.3401 7.3473 14.9190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.11 -0.01 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 -0.05 -0.01 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.05 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 0.01 -0.01 0.01 0.19 -0.01 0.22 0.03 0.01 0.04 6 6 -0.01 -0.01 -0.01 0.19 0.01 0.23 0.03 -0.01 0.04 7 6 0.11 -0.01 0.08 0.00 0.00 0.01 0.00 0.00 -0.01 8 6 0.01 -0.01 -0.13 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 -0.05 -0.05 -0.05 0.01 -0.02 0.00 10 8 0.00 0.02 0.00 -0.11 0.00 -0.14 -0.07 0.00 -0.09 11 6 0.00 0.00 0.01 -0.05 0.05 -0.05 0.01 0.02 0.00 12 8 0.00 -0.01 0.00 -0.05 0.13 -0.06 -0.01 0.02 -0.01 13 8 0.00 -0.01 0.00 -0.05 -0.13 -0.06 -0.01 -0.02 -0.01 14 1 -0.07 0.03 -0.17 -0.01 0.00 -0.01 0.01 0.02 0.03 15 1 0.37 0.09 0.21 -0.01 0.01 0.00 0.01 -0.02 0.00 16 1 0.09 0.09 -0.42 0.00 -0.03 0.04 0.00 0.04 -0.04 17 1 0.07 0.02 0.16 0.00 0.05 -0.02 0.00 -0.08 0.03 18 1 0.04 0.08 -0.01 -0.02 -0.01 -0.06 0.04 0.02 0.06 19 1 -0.04 0.08 0.01 -0.02 0.01 -0.06 0.04 -0.02 0.06 20 1 0.02 0.05 0.05 -0.11 -0.57 -0.12 0.26 0.51 0.39 21 1 -0.02 0.05 -0.05 -0.11 0.57 -0.12 0.26 -0.51 0.39 22 1 -0.07 0.02 -0.16 0.00 -0.05 -0.02 0.00 0.07 0.03 23 1 -0.09 0.09 0.42 0.00 0.03 0.04 0.00 -0.04 -0.04 24 1 -0.37 0.09 -0.21 -0.01 -0.01 0.00 0.01 0.02 0.00 25 1 0.07 0.03 0.17 -0.01 0.00 -0.01 0.01 -0.02 0.03 34 35 36 A A A Frequencies -- 1111.1805 1119.4079 1126.8727 Red. masses -- 1.1026 1.2802 1.0809 Frc consts -- 0.8021 0.9452 0.8087 IR Inten -- 0.0098 0.8286 0.5744 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 -0.07 0.00 0.02 -0.02 0.02 -0.04 2 6 -0.04 0.00 0.00 -0.06 0.00 0.04 0.00 -0.03 -0.01 3 6 0.00 0.00 0.00 -0.04 0.02 0.02 0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.04 0.02 -0.02 0.01 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 0.00 0.00 0.06 0.00 -0.04 0.00 0.03 -0.01 8 6 -0.04 0.00 0.03 0.07 0.00 -0.02 -0.02 -0.02 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.09 -0.39 -0.09 -0.01 0.22 -0.03 0.13 0.36 0.16 15 1 -0.01 0.29 0.07 -0.03 -0.38 -0.11 -0.09 -0.25 -0.14 16 1 0.05 -0.26 0.03 0.07 -0.41 0.11 -0.05 0.17 -0.06 17 1 -0.01 0.37 -0.12 0.02 0.27 0.02 0.04 -0.28 0.18 18 1 -0.05 0.01 -0.13 0.07 0.12 -0.04 0.12 0.00 0.26 19 1 0.05 0.00 0.13 -0.07 0.12 0.03 0.12 0.01 0.26 20 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.02 -0.07 -0.06 21 1 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.07 -0.06 22 1 0.01 0.36 0.12 -0.02 0.26 -0.02 0.04 0.27 0.18 23 1 -0.05 -0.26 -0.03 -0.07 -0.41 -0.10 -0.05 -0.17 -0.06 24 1 0.00 0.30 -0.07 0.03 -0.38 0.11 -0.09 0.24 -0.14 25 1 0.09 -0.39 0.10 0.01 0.23 0.03 0.13 -0.36 0.16 37 38 39 A A A Frequencies -- 1140.7044 1156.3174 1194.3215 Red. masses -- 1.4078 1.3209 1.2269 Frc consts -- 1.0793 1.0405 1.0311 IR Inten -- 1.0682 55.0143 5.7893 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.07 0.03 -0.01 0.02 -0.04 -0.03 -0.04 2 6 -0.04 0.01 -0.07 0.00 -0.01 -0.04 0.00 0.03 -0.05 3 6 0.01 0.08 0.00 0.09 -0.05 -0.04 0.02 0.00 0.05 4 6 0.01 -0.07 0.00 -0.09 -0.05 0.04 0.02 0.00 0.05 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.01 -0.07 0.00 -0.01 0.04 0.00 -0.03 -0.05 8 6 0.03 -0.02 0.07 -0.03 -0.01 -0.02 -0.04 0.03 -0.04 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.18 -0.04 0.18 0.37 0.24 0.03 0.21 0.01 15 1 0.20 0.21 0.16 0.06 0.08 0.06 0.02 0.42 0.13 16 1 -0.01 0.29 -0.30 0.00 0.07 -0.09 0.08 -0.41 0.10 17 1 0.01 -0.32 0.15 -0.06 0.37 -0.28 -0.01 -0.20 0.04 18 1 -0.12 -0.08 0.08 0.08 -0.06 0.00 0.06 -0.01 0.14 19 1 -0.12 0.08 0.08 -0.08 -0.06 0.00 0.06 0.01 0.14 20 1 0.00 -0.07 -0.06 0.01 -0.01 -0.01 0.01 0.00 -0.01 21 1 0.00 0.07 -0.06 -0.01 -0.01 0.01 0.01 0.01 -0.02 22 1 0.01 0.32 0.15 0.06 0.37 0.29 -0.01 0.21 0.04 23 1 -0.01 -0.30 -0.30 0.00 0.06 0.08 0.09 0.40 0.10 24 1 0.20 -0.20 0.16 -0.06 0.09 -0.06 0.02 -0.43 0.13 25 1 -0.05 0.17 -0.04 -0.18 0.37 -0.24 0.03 -0.21 0.00 40 41 42 A A A Frequencies -- 1195.6492 1220.2632 1253.9567 Red. masses -- 4.7149 1.0757 1.0850 Frc consts -- 3.9713 0.9437 1.0052 IR Inten -- 181.3261 1.9714 0.4061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.02 0.03 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 -0.01 -0.01 3 6 0.01 0.00 0.00 0.00 0.00 0.02 -0.04 0.01 0.02 4 6 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.04 -0.01 0.02 5 6 -0.03 0.06 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 6 6 0.03 0.06 0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.01 -0.01 8 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.02 -0.03 0.00 9 6 0.13 -0.19 0.17 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.33 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.13 -0.19 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.05 0.01 0.06 0.06 0.04 0.19 0.37 0.26 15 1 0.00 0.00 0.00 0.02 0.22 0.06 0.17 0.19 0.09 16 1 0.00 0.01 -0.01 0.03 -0.23 0.07 0.01 0.15 -0.14 17 1 -0.01 0.04 -0.04 0.00 -0.09 0.09 -0.04 0.22 -0.17 18 1 0.02 0.03 -0.06 0.21 -0.02 0.56 -0.09 0.05 -0.23 19 1 -0.02 0.03 0.07 -0.21 -0.02 -0.56 -0.09 -0.05 -0.23 20 1 -0.26 -0.40 -0.34 -0.04 -0.02 0.01 0.00 0.01 0.01 21 1 0.26 -0.40 0.34 0.04 -0.02 -0.01 0.00 -0.01 0.01 22 1 0.01 0.06 0.04 0.01 -0.09 -0.09 -0.04 -0.22 -0.17 23 1 0.00 0.04 0.02 -0.03 -0.23 -0.07 0.01 -0.15 -0.13 24 1 0.00 -0.02 0.00 -0.02 0.22 -0.06 0.17 -0.19 0.09 25 1 -0.01 0.04 -0.01 -0.06 0.06 -0.04 0.19 -0.37 0.26 43 44 45 A A A Frequencies -- 1255.5491 1282.2868 1306.1989 Red. masses -- 1.0876 1.5171 2.4416 Frc consts -- 1.0101 1.4697 2.4544 IR Inten -- 0.1821 4.0497 1.9974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.04 0.05 0.02 0.00 0.01 0.00 2 6 0.02 0.03 -0.01 0.02 0.07 -0.04 0.00 -0.01 0.00 3 6 -0.01 -0.01 0.00 -0.06 0.09 0.03 -0.01 0.00 -0.01 4 6 -0.01 0.01 0.00 -0.06 -0.09 0.03 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.13 0.08 0.17 6 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.13 0.08 -0.17 7 6 0.02 -0.03 -0.01 0.02 -0.07 -0.04 0.00 -0.01 0.00 8 6 -0.02 0.04 0.00 0.04 -0.05 0.02 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.06 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.02 14 1 -0.04 -0.01 -0.07 0.06 -0.10 0.22 -0.03 -0.07 -0.02 15 1 -0.01 0.11 0.05 0.08 -0.34 -0.10 -0.02 -0.08 -0.03 16 1 0.03 0.20 -0.15 0.16 -0.33 -0.04 -0.02 0.09 -0.03 17 1 -0.04 0.29 -0.22 -0.14 -0.05 -0.26 0.02 0.07 0.00 18 1 0.22 0.01 0.47 -0.12 -0.03 0.20 0.01 0.01 0.00 19 1 0.22 -0.01 0.47 -0.12 0.03 0.19 -0.01 0.01 0.00 20 1 0.01 -0.02 -0.02 0.03 -0.02 -0.04 -0.17 -0.56 -0.26 21 1 0.01 0.02 -0.03 0.03 0.02 -0.04 0.18 -0.55 0.26 22 1 -0.04 -0.30 -0.22 -0.14 0.05 -0.26 -0.02 0.07 0.00 23 1 0.03 -0.20 -0.15 0.16 0.33 -0.04 0.02 0.09 0.03 24 1 -0.01 -0.11 0.05 0.08 0.34 -0.10 0.02 -0.08 0.03 25 1 -0.04 0.01 -0.07 0.06 0.10 0.22 0.03 -0.07 0.02 46 47 48 A A A Frequencies -- 1327.1966 1356.7218 1372.7905 Red. masses -- 1.2942 1.1622 1.1178 Frc consts -- 1.3432 1.2604 1.2412 IR Inten -- 0.1603 6.4729 0.0697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.01 0.00 0.05 -0.01 -0.03 0.02 -0.02 2 6 0.01 0.06 -0.02 0.01 0.05 0.01 0.01 0.00 -0.04 3 6 0.02 0.00 0.05 0.02 -0.03 -0.01 0.02 -0.01 0.03 4 6 -0.02 0.00 -0.05 -0.02 -0.03 0.01 -0.02 -0.01 -0.04 5 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.06 0.02 -0.01 0.05 -0.01 -0.01 0.00 0.04 8 6 0.03 -0.07 0.01 0.00 0.05 0.01 0.03 0.02 0.02 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 0.29 -0.03 0.01 -0.20 0.22 0.05 -0.13 0.35 15 1 0.01 0.31 0.12 0.21 -0.19 -0.04 0.43 -0.04 0.04 16 1 0.07 -0.29 0.10 0.25 -0.20 -0.23 -0.19 -0.02 0.30 17 1 -0.05 -0.27 0.03 -0.23 -0.24 -0.24 0.17 0.06 0.21 18 1 -0.12 0.01 -0.31 0.03 -0.02 -0.02 -0.01 0.00 -0.04 19 1 0.12 0.01 0.31 -0.03 -0.02 0.02 0.02 0.00 0.06 20 1 -0.01 -0.06 -0.04 0.00 -0.01 -0.01 -0.01 -0.01 0.00 21 1 0.01 -0.06 0.04 0.00 -0.01 0.01 0.01 -0.01 0.00 22 1 0.05 -0.27 -0.03 0.23 -0.24 0.24 -0.15 0.05 -0.19 23 1 -0.08 -0.29 -0.10 -0.25 -0.20 0.23 0.17 -0.02 -0.27 24 1 -0.02 0.31 -0.12 -0.21 -0.19 0.04 -0.40 -0.04 -0.04 25 1 -0.05 0.29 0.03 -0.01 -0.20 -0.22 -0.05 -0.12 -0.33 49 50 51 A A A Frequencies -- 1373.5200 1385.6521 1433.8412 Red. masses -- 1.1218 7.7155 1.5294 Frc consts -- 1.2469 8.7282 1.8526 IR Inten -- 6.1198 183.2730 0.2938 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.01 0.00 0.00 0.07 0.02 0.06 2 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.03 -0.09 3 6 0.03 0.00 0.05 0.01 0.01 0.01 -0.04 0.06 0.02 4 6 0.02 0.00 0.05 0.01 -0.01 0.01 -0.04 -0.06 0.02 5 6 0.00 0.00 0.00 -0.09 -0.03 -0.10 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 -0.09 0.03 -0.10 0.00 0.01 0.00 7 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.01 -0.03 -0.09 8 6 0.02 -0.01 0.01 0.01 0.00 0.00 0.07 -0.02 0.06 9 6 -0.01 0.01 -0.01 0.26 -0.21 0.31 0.00 0.00 -0.01 10 8 0.01 0.00 0.01 -0.21 0.00 -0.25 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.01 0.26 0.21 0.31 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 14 1 -0.04 0.11 -0.26 -0.01 0.05 -0.08 0.01 0.22 -0.26 15 1 -0.35 0.01 -0.06 -0.11 0.00 -0.02 -0.36 0.02 -0.03 16 1 0.19 -0.01 -0.31 0.04 -0.02 -0.06 -0.21 0.03 0.26 17 1 -0.18 -0.13 -0.20 -0.03 -0.01 -0.05 0.20 0.22 0.15 18 1 -0.04 0.00 -0.13 -0.05 -0.04 0.01 -0.07 0.02 0.04 19 1 -0.04 0.00 -0.13 -0.05 0.04 0.01 -0.07 -0.02 0.04 20 1 0.01 0.02 0.01 -0.17 -0.28 -0.27 0.02 0.00 -0.01 21 1 0.01 -0.02 0.01 -0.17 0.28 -0.27 0.02 0.00 -0.01 22 1 -0.20 0.13 -0.22 -0.03 0.01 -0.05 0.20 -0.22 0.15 23 1 0.21 0.00 -0.34 0.04 0.02 -0.06 -0.21 -0.03 0.26 24 1 -0.38 -0.01 -0.07 -0.11 0.00 -0.02 -0.36 -0.02 -0.03 25 1 -0.04 -0.12 -0.30 -0.01 -0.05 -0.08 0.02 -0.22 -0.26 52 53 54 A A A Frequencies -- 1473.7833 1529.5661 1613.0768 Red. masses -- 2.6087 3.7567 9.7829 Frc consts -- 3.3384 5.1784 14.9979 IR Inten -- 20.9050 6.3562 0.3197 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 0.10 -0.09 0.00 -0.11 0.18 0.10 0.21 2 6 0.00 0.08 -0.15 -0.02 0.00 -0.14 0.04 -0.10 0.27 3 6 0.07 -0.09 -0.03 0.12 0.00 0.27 0.20 0.00 0.44 4 6 -0.07 -0.09 0.03 0.12 0.00 0.27 -0.20 0.00 -0.44 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.08 0.15 -0.02 0.00 -0.14 -0.04 -0.10 -0.27 8 6 -0.12 0.07 -0.10 -0.09 0.00 -0.11 -0.17 0.10 -0.21 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.09 -0.20 -0.08 -0.31 0.13 -0.01 -0.04 -0.12 15 1 -0.31 -0.25 -0.09 0.03 -0.20 -0.13 0.02 -0.11 0.06 16 1 -0.12 -0.25 0.27 -0.11 0.20 -0.07 0.02 0.11 0.06 17 1 0.11 -0.10 0.15 0.14 0.30 0.01 -0.08 0.05 -0.08 18 1 0.08 -0.07 -0.04 -0.07 0.00 -0.17 -0.07 -0.01 -0.17 19 1 -0.08 -0.07 0.04 -0.07 0.00 -0.17 0.07 -0.01 0.17 20 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 1 -0.11 -0.10 -0.15 0.14 -0.30 0.01 0.08 0.05 0.08 23 1 0.12 -0.25 -0.27 -0.11 -0.20 -0.07 -0.02 0.11 -0.06 24 1 0.31 -0.25 0.09 0.03 0.20 -0.13 -0.02 -0.11 -0.06 25 1 0.04 -0.09 0.20 -0.09 0.31 0.13 0.01 -0.04 0.12 55 56 57 A A A Frequencies -- 1716.6098 2104.7031 2182.6486 Red. masses -- 8.2745 13.1699 12.7817 Frc consts -- 14.3660 34.3728 35.8763 IR Inten -- 132.3479 507.0082 166.4024 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 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.03 0.57 0.01 -0.03 -0.04 -0.03 -0.04 0.03 -0.05 6 6 0.03 -0.57 0.01 0.03 -0.04 0.03 -0.04 -0.03 -0.05 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.04 0.02 0.20 0.50 0.24 0.17 0.53 0.21 10 8 0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.01 11 6 0.00 0.04 0.02 -0.20 0.50 -0.24 0.17 -0.53 0.21 12 8 -0.01 0.00 -0.01 0.11 -0.34 0.14 -0.10 0.32 -0.13 13 8 -0.01 0.00 -0.01 -0.11 -0.34 -0.14 -0.10 -0.32 -0.13 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.03 0.06 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.01 19 1 0.03 -0.06 -0.03 0.00 -0.01 0.01 -0.01 0.01 0.01 20 1 -0.26 0.17 -0.26 0.02 0.01 0.02 -0.02 0.08 -0.05 21 1 -0.26 -0.18 -0.26 -0.02 0.01 -0.02 -0.02 -0.08 -0.05 22 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 23 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 24 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 58 59 60 A A A Frequencies -- 2984.7134 2986.2168 3007.9183 Red. masses -- 1.0833 1.0836 1.0888 Frc consts -- 5.6861 5.6933 5.8041 IR Inten -- 0.0439 2.3665 5.6068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.04 0.00 0.03 -0.02 0.00 0.01 2 6 -0.05 0.00 0.01 -0.03 0.00 0.01 0.06 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 0.00 -0.01 0.03 0.00 -0.01 0.06 0.00 -0.01 8 6 -0.02 0.00 0.02 0.04 0.00 -0.03 -0.02 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.29 0.07 0.08 0.52 -0.13 -0.14 0.21 -0.06 -0.05 15 1 -0.01 -0.05 0.13 0.02 0.09 -0.24 0.01 0.03 -0.09 16 1 0.20 0.09 0.15 0.11 0.05 0.08 -0.19 -0.09 -0.15 17 1 0.45 -0.14 -0.30 0.25 -0.08 -0.17 -0.49 0.15 0.33 18 1 0.01 -0.01 0.00 0.03 -0.03 -0.01 0.01 -0.01 0.00 19 1 -0.01 -0.01 0.00 -0.03 -0.03 0.01 0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.45 -0.13 0.30 -0.25 -0.07 0.16 -0.49 -0.15 0.33 23 1 -0.20 0.09 -0.15 -0.11 0.05 -0.08 -0.19 0.10 -0.15 24 1 0.01 -0.05 -0.13 -0.02 0.09 0.24 0.01 -0.03 -0.09 25 1 0.29 0.08 -0.07 -0.53 -0.14 0.13 0.21 0.06 -0.05 61 62 63 A A A Frequencies -- 3008.9811 3083.6414 3085.9993 Red. masses -- 1.0885 1.0545 1.0527 Frc consts -- 5.8066 5.9079 5.9066 IR Inten -- 20.3775 5.3868 13.6568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.02 0.00 0.00 -0.02 -0.02 -0.04 -0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.00 0.02 -0.02 0.03 -0.02 0.02 -0.04 8 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.57 -0.15 -0.15 0.02 -0.01 -0.01 0.05 -0.01 -0.02 15 1 0.02 0.09 -0.23 -0.01 -0.02 0.05 -0.02 -0.04 0.13 16 1 0.07 0.03 0.05 0.54 0.21 0.33 0.48 0.19 0.29 17 1 0.18 -0.06 -0.12 -0.28 0.07 0.16 -0.23 0.05 0.13 18 1 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.18 0.05 -0.12 0.25 0.06 -0.14 -0.26 -0.06 0.14 23 1 0.07 -0.04 0.05 -0.48 0.19 -0.30 0.53 -0.21 0.33 24 1 0.02 -0.09 -0.23 0.01 -0.01 -0.04 -0.03 0.05 0.16 25 1 0.57 0.15 -0.15 -0.02 0.00 0.01 0.07 0.01 -0.02 64 65 66 A A A Frequencies -- 3087.0120 3089.8079 3190.1821 Red. masses -- 1.0548 1.0542 1.0793 Frc consts -- 5.9225 5.9298 6.4718 IR Inten -- 2.3734 2.4267 187.3990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 6 0.01 0.02 0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.28 -0.06 -0.10 0.26 -0.05 -0.09 0.02 -0.01 -0.01 15 1 -0.10 -0.20 0.58 -0.11 -0.21 0.60 0.00 0.00 -0.01 16 1 -0.02 -0.01 -0.01 -0.12 -0.05 -0.07 0.01 0.00 0.01 17 1 0.01 0.00 -0.01 0.06 -0.01 -0.03 0.02 -0.01 -0.01 18 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.44 0.51 0.19 19 1 0.00 0.00 0.00 0.01 0.01 0.00 0.44 0.51 -0.19 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 1 -0.03 -0.01 0.02 0.06 0.01 -0.03 -0.02 -0.01 0.01 23 1 0.05 -0.02 0.03 -0.12 0.05 -0.08 -0.01 0.00 -0.01 24 1 0.11 -0.20 -0.60 -0.10 0.20 0.57 0.00 0.00 0.01 25 1 -0.29 -0.06 0.10 0.25 0.05 -0.09 -0.02 -0.01 0.01 67 68 69 A A A Frequencies -- 3197.3479 3246.0897 3254.9291 Red. masses -- 1.0805 1.0818 1.0942 Frc consts -- 6.5082 6.7162 6.8302 IR Inten -- 3.2231 56.8398 86.6994 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 0.04 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.03 -0.04 0.04 6 6 0.00 0.00 0.00 0.02 0.04 0.04 0.03 0.04 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.45 0.51 0.19 0.01 -0.01 0.00 0.00 -0.01 0.00 19 1 -0.44 -0.51 0.19 -0.01 -0.01 0.00 0.00 0.01 0.00 20 1 0.00 0.00 -0.01 0.31 -0.45 0.45 -0.30 0.45 -0.45 21 1 0.00 0.00 -0.01 -0.31 -0.45 -0.45 -0.30 -0.45 -0.45 22 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 180.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1569.059182516.210973064.46865 X 1.00000 0.00002 -0.00075 Y -0.00002 1.00000 0.00004 Z 0.00075 -0.00004 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) 0.05520 0.03442 0.02826 Rotational constants (GHZ): 1.15021 0.71725 0.58892 1 imaginary frequencies ignored. Zero-point vibrational energy 536787.4 (Joules/Mol) 128.29527 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.81 74.38 76.89 108.59 138.60 (Kelvin) 209.51 229.77 435.72 472.53 530.28 552.76 702.58 758.44 865.04 907.75 965.07 996.42 1007.06 1036.63 1048.39 1106.75 1223.23 1273.90 1279.96 1324.69 1344.02 1380.37 1442.71 1522.87 1529.01 1570.65 1586.98 1598.74 1610.58 1621.32 1641.22 1663.68 1718.36 1720.27 1755.68 1804.16 1806.45 1844.92 1879.33 1909.54 1952.02 1975.14 1976.19 1993.64 2062.98 2120.44 2200.70 2320.85 2469.82 3028.19 3140.34 4294.33 4296.49 4327.72 4329.25 4436.67 4440.06 4441.52 4445.54 4589.95 4600.26 4670.39 4683.11 Zero-point correction= 0.204452 (Hartree/Particle) Thermal correction to Energy= 0.216209 Thermal correction to Enthalpy= 0.217153 Thermal correction to Gibbs Free Energy= 0.164572 Sum of electronic and zero-point Energies= 0.197457 Sum of electronic and thermal Energies= 0.209214 Sum of electronic and thermal Enthalpies= 0.210158 Sum of electronic and thermal Free Energies= 0.157577 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.673 43.231 110.666 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.471 Rotational 0.889 2.981 30.871 Vibrational 133.895 37.270 38.324 Vibration 1 0.594 1.983 5.545 Vibration 2 0.596 1.977 4.751 Vibration 3 0.596 1.976 4.686 Vibration 4 0.599 1.965 4.005 Vibration 5 0.603 1.952 3.527 Vibration 6 0.617 1.907 2.729 Vibration 7 0.622 1.892 2.553 Vibration 8 0.694 1.668 1.401 Vibration 9 0.712 1.619 1.268 Vibration 10 0.741 1.537 1.086 Vibration 11 0.753 1.504 1.023 Vibration 12 0.844 1.276 0.688 Vibration 13 0.882 1.190 0.594 Vibration 14 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.200662D-75 -75.697536 -174.300018 Total V=0 0.220515D+19 18.343439 42.237329 Vib (Bot) 0.169667D-89 -89.770402 -206.703989 Vib (Bot) 1 0.597841D+01 0.776586 1.788155 Vib (Bot) 2 0.399800D+01 0.601843 1.385794 Vib (Bot) 3 0.386707D+01 0.587382 1.352496 Vib (Bot) 4 0.273049D+01 0.436240 1.004480 Vib (Bot) 5 0.213193D+01 0.328774 0.757029 Vib (Bot) 6 0.139425D+01 0.144340 0.332355 Vib (Bot) 7 0.126605D+01 0.102451 0.235901 Vib (Bot) 8 0.626971D+00 -0.202753 -0.466856 Vib (Bot) 9 0.569464D+00 -0.244533 -0.563059 Vib (Bot) 10 0.494448D+00 -0.305879 -0.704313 Vib (Bot) 11 0.469239D+00 -0.328606 -0.756643 Vib (Bot) 12 0.340045D+00 -0.468464 -1.078679 Vib (Bot) 13 0.304196D+00 -0.516846 -1.190081 Vib (Bot) 14 0.248039D+00 -0.605481 -1.394171 Vib (V=0) 0.186455D+05 4.270573 9.833359 Vib (V=0) 1 0.649928D+01 0.812865 1.871692 Vib (V=0) 2 0.452915D+01 0.656016 1.510533 Vib (V=0) 3 0.439926D+01 0.643379 1.481436 Vib (V=0) 4 0.327589D+01 0.515329 1.186590 Vib (V=0) 5 0.268978D+01 0.429717 0.989460 Vib (V=0) 6 0.198119D+01 0.296926 0.683698 Vib (V=0) 7 0.186121D+01 0.269794 0.621225 Vib (V=0) 8 0.130193D+01 0.114588 0.263848 Vib (V=0) 9 0.125782D+01 0.099618 0.229379 Vib (V=0) 10 0.120319D+01 0.080335 0.184978 Vib (V=0) 11 0.118570D+01 0.073975 0.170334 Vib (V=0) 12 0.110467D+01 0.043234 0.099550 Vib (V=0) 13 0.108527D+01 0.035536 0.081825 Vib (V=0) 14 0.105814D+01 0.024544 0.056515 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.949836D+08 7.977649 18.369215 Rotational 0.124514D+07 6.095217 14.034756 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010579 -0.000003404 0.000012173 2 6 -0.000014802 -0.000046527 0.000004906 3 6 0.000022245 0.000000607 0.000006867 4 6 0.000011837 0.000013734 -0.000022741 5 6 0.000019327 -0.000029097 0.000009399 6 6 0.000022608 0.000024323 -0.000000669 7 6 -0.000008359 0.000040665 -0.000024655 8 6 -0.000012493 0.000007582 0.000006405 9 6 0.000005772 0.000007736 0.000002880 10 8 -0.000005364 0.000001681 -0.000003198 11 6 0.000003538 -0.000012904 0.000005528 12 8 0.000002503 -0.000000868 0.000001396 13 8 -0.000000157 0.000000052 0.000004480 14 1 0.000000092 -0.000000396 0.000001353 15 1 -0.000005136 0.000002605 -0.000000283 16 1 0.000000305 -0.000001252 0.000000416 17 1 -0.000001162 -0.000001102 -0.000000415 18 1 -0.000008897 -0.000003444 0.000000538 19 1 -0.000005293 0.000002519 0.000003608 20 1 -0.000009092 -0.000004306 -0.000006167 21 1 -0.000003782 0.000001343 0.000000189 22 1 0.000000032 0.000000346 -0.000000158 23 1 -0.000000215 0.000002181 -0.000000062 24 1 -0.000003935 0.000000076 -0.000001566 25 1 0.000001007 -0.000002151 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046527 RMS 0.000011437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040470 RMS 0.000005341 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 --- -0.01152 0.00012 0.00157 0.00222 0.00334 Eigenvalues --- 0.00531 0.00754 0.00804 0.01033 0.01049 Eigenvalues --- 0.01275 0.01613 0.01919 0.02021 0.02621 Eigenvalues --- 0.02900 0.03090 0.03191 0.03342 0.03355 Eigenvalues --- 0.03402 0.03626 0.03809 0.03854 0.04058 Eigenvalues --- 0.04467 0.04695 0.05071 0.05279 0.05704 Eigenvalues --- 0.05879 0.06228 0.06235 0.07393 0.07717 Eigenvalues --- 0.08604 0.09225 0.09965 0.10676 0.11503 Eigenvalues --- 0.13213 0.14988 0.16380 0.21690 0.27086 Eigenvalues --- 0.28195 0.31479 0.31501 0.31749 0.31960 Eigenvalues --- 0.33232 0.33414 0.33810 0.34149 0.35041 Eigenvalues --- 0.35229 0.35975 0.36586 0.37487 0.38574 Eigenvalues --- 0.38825 0.43394 0.45818 0.46864 0.48131 Eigenvalues --- 0.59477 0.70581 1.18033 1.18857 Eigenvectors required to have negative eigenvalues: R13 R9 D27 D6 D63 1 0.54453 0.54443 -0.15968 0.15955 -0.15950 D53 A15 A24 D3 D61 1 0.15947 -0.15252 -0.15250 0.14614 -0.14605 Angle between quadratic step and forces= 85.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160166 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72240 0.00001 0.00000 0.00002 0.00002 2.72243 R2 2.99973 0.00001 0.00000 0.00010 0.00010 2.99983 R3 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12615 R4 2.11477 0.00000 0.00000 0.00002 0.00002 2.11479 R5 2.72411 -0.00001 0.00000 -0.00014 -0.00014 2.72398 R6 2.99195 0.00004 0.00000 0.00035 0.00035 2.99230 R7 2.11642 0.00000 0.00000 -0.00006 -0.00006 2.11636 R8 2.12629 0.00000 0.00000 -0.00002 -0.00002 2.12627 R9 5.04166 -0.00002 0.00000 0.00026 0.00026 5.04192 R10 2.72403 0.00000 0.00000 -0.00005 -0.00005 2.72398 R11 2.72249 0.00000 0.00000 -0.00007 -0.00007 2.72242 R12 2.07030 0.00000 0.00000 0.00004 0.00004 2.07034 R13 5.04125 -0.00002 0.00000 0.00068 0.00068 5.04193 R14 2.07032 0.00000 0.00000 0.00002 0.00002 2.07034 R15 2.56864 0.00001 0.00000 0.00000 0.00000 2.56864 R16 2.81985 -0.00001 0.00000 0.00000 0.00000 2.81985 R17 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R18 2.81983 -0.00001 0.00000 0.00001 0.00001 2.81985 R19 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R20 2.12630 0.00000 0.00000 -0.00003 -0.00003 2.12627 R21 2.11634 0.00000 0.00000 0.00002 0.00002 2.11636 R22 2.11480 0.00000 0.00000 -0.00001 -0.00001 2.11479 R23 2.12616 0.00000 0.00000 -0.00001 -0.00001 2.12615 R24 2.66479 0.00000 0.00000 -0.00001 -0.00001 2.66479 R25 2.30306 0.00000 0.00000 -0.00001 -0.00001 2.30305 R26 2.66480 0.00000 0.00000 -0.00001 -0.00001 2.66479 R27 2.30305 0.00000 0.00000 0.00000 0.00000 2.30305 A1 1.95987 0.00000 0.00000 -0.00001 -0.00001 1.95986 A2 1.93260 0.00000 0.00000 0.00013 0.00014 1.93273 A3 1.95726 0.00000 0.00000 -0.00009 -0.00009 1.95717 A4 1.81432 0.00000 0.00000 -0.00009 -0.00009 1.81423 A5 1.90855 0.00000 0.00000 0.00008 0.00008 1.90863 A6 1.88458 0.00000 0.00000 -0.00003 -0.00003 1.88456 A7 1.96127 0.00000 0.00000 -0.00015 -0.00015 1.96112 A8 1.95409 0.00000 0.00000 0.00025 0.00025 1.95433 A9 1.93111 0.00000 0.00000 -0.00001 -0.00001 1.93110 A10 1.90870 0.00000 0.00000 -0.00021 -0.00021 1.90849 A11 1.81771 0.00000 0.00000 -0.00001 -0.00001 1.81770 A12 1.88475 0.00000 0.00000 0.00012 0.00012 1.88487 A13 1.92334 0.00000 0.00000 -0.00083 -0.00083 1.92252 A14 1.68465 -0.00001 0.00000 0.00042 0.00042 1.68507 A15 1.07388 0.00000 0.00000 -0.00021 -0.00021 1.07367 A16 2.07600 0.00001 0.00000 0.00028 0.00027 2.07627 A17 2.09047 -0.00001 0.00000 -0.00014 -0.00014 2.09033 A18 2.11616 -0.00001 0.00000 -0.00016 -0.00015 2.11601 A19 2.07619 0.00001 0.00000 0.00009 0.00009 2.07627 A20 1.68602 -0.00001 0.00000 -0.00096 -0.00096 1.68506 A21 2.11614 -0.00001 0.00000 -0.00014 -0.00014 2.11601 A22 1.92135 0.00000 0.00000 0.00118 0.00118 1.92253 A23 2.09030 0.00000 0.00000 0.00003 0.00003 2.09034 A24 1.07430 0.00000 0.00000 -0.00062 -0.00062 1.07367 A25 1.82152 0.00000 0.00000 -0.00054 -0.00054 1.82098 A26 1.61438 0.00000 0.00000 0.00014 0.00014 1.61452 A27 1.38354 0.00000 0.00000 0.00045 0.00045 1.38399 A28 1.88229 0.00000 0.00000 0.00001 0.00001 1.88230 A29 2.25964 0.00000 0.00000 0.00011 0.00011 2.25975 A30 2.13756 0.00000 0.00000 -0.00013 -0.00013 2.13744 A31 1.82049 0.00000 0.00000 0.00049 0.00049 1.82098 A32 1.61512 0.00000 0.00000 -0.00061 -0.00061 1.61451 A33 1.38397 0.00000 0.00000 0.00002 0.00002 1.38399 A34 1.88233 0.00000 0.00000 -0.00003 -0.00003 1.88230 A35 2.25973 0.00000 0.00000 0.00001 0.00001 2.25975 A36 2.13742 0.00000 0.00000 0.00002 0.00002 2.13744 A37 1.96110 -0.00001 0.00000 0.00003 0.00002 1.96112 A38 1.81794 0.00000 0.00000 -0.00024 -0.00024 1.81770 A39 1.90833 0.00000 0.00000 0.00016 0.00016 1.90849 A40 1.93091 0.00000 0.00000 0.00019 0.00019 1.93110 A41 1.95446 0.00000 0.00000 -0.00013 -0.00013 1.95433 A42 1.88487 0.00000 0.00000 -0.00001 -0.00001 1.88487 A43 1.95989 0.00000 0.00000 -0.00003 -0.00003 1.95986 A44 1.90880 0.00000 0.00000 -0.00017 -0.00016 1.90863 A45 1.81421 0.00000 0.00000 0.00002 0.00002 1.81423 A46 1.95712 0.00000 0.00000 0.00005 0.00005 1.95717 A47 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A48 1.88444 0.00000 0.00000 0.00012 0.00012 1.88456 A49 1.89221 0.00000 0.00000 0.00001 0.00001 1.89222 A50 2.35394 -0.00001 0.00000 -0.00005 -0.00005 2.35389 A51 2.03704 0.00000 0.00000 0.00003 0.00003 2.03707 A52 1.87572 0.00000 0.00000 -0.00002 -0.00002 1.87569 A53 1.89219 0.00000 0.00000 0.00003 0.00003 1.89222 A54 2.35392 0.00000 0.00000 -0.00003 -0.00003 2.35389 A55 2.03708 0.00000 0.00000 0.00000 0.00000 2.03707 D1 0.80135 0.00000 0.00000 -0.00161 -0.00161 0.79974 D2 -1.24648 -0.00001 0.00000 -0.00242 -0.00242 -1.24889 D3 -2.30442 0.00000 0.00000 -0.00110 -0.00110 -2.30551 D4 -1.21815 0.00000 0.00000 -0.00158 -0.00158 -1.21973 D5 3.01721 0.00000 0.00000 -0.00239 -0.00239 3.01482 D6 1.95927 0.00000 0.00000 -0.00107 -0.00107 1.95820 D7 2.95869 0.00000 0.00000 -0.00158 -0.00158 2.95711 D8 0.91086 -0.00001 0.00000 -0.00239 -0.00239 0.90847 D9 -0.14708 0.00000 0.00000 -0.00107 -0.00107 -0.14815 D10 -0.00320 0.00000 0.00000 0.00322 0.00322 0.00002 D11 2.18113 0.00000 0.00000 0.00314 0.00314 2.18427 D12 -2.09313 0.00000 0.00000 0.00322 0.00322 -2.08991 D13 2.08663 0.00000 0.00000 0.00332 0.00332 2.08995 D14 -2.01223 0.00000 0.00000 0.00324 0.00324 -2.00899 D15 -0.00330 0.00000 0.00000 0.00332 0.00332 0.00002 D16 -2.18751 0.00000 0.00000 0.00328 0.00328 -2.18423 D17 -0.00318 0.00000 0.00000 0.00320 0.00320 0.00002 D18 2.00574 0.00000 0.00000 0.00329 0.00329 2.00903 D19 -0.79815 0.00001 0.00000 -0.00215 -0.00215 -0.80030 D20 1.12193 0.00000 0.00000 -0.00249 -0.00249 1.11945 D21 2.30816 0.00000 0.00000 -0.00266 -0.00266 2.30550 D22 -2.95433 0.00000 0.00000 -0.00195 -0.00195 -2.95628 D23 -1.03424 0.00000 0.00000 -0.00229 -0.00229 -1.03653 D24 0.15198 0.00000 0.00000 -0.00246 -0.00246 0.14952 D25 1.22549 0.00000 0.00000 -0.00226 -0.00226 1.22323 D26 -3.13761 0.00000 0.00000 -0.00260 -0.00260 -3.14021 D27 -1.95139 0.00000 0.00000 -0.00277 -0.00277 -1.95416 D28 -0.00384 0.00000 0.00000 0.00387 0.00387 0.00003 D29 2.08683 0.00000 0.00000 0.00396 0.00396 2.09079 D30 -2.18524 0.00000 0.00000 0.00390 0.00390 -2.18134 D31 2.17746 0.00000 0.00000 0.00393 0.00393 2.18139 D32 -2.01505 0.00000 0.00000 0.00402 0.00402 -2.01103 D33 -0.00394 0.00000 0.00000 0.00396 0.00396 0.00003 D34 -2.09471 0.00000 0.00000 0.00396 0.00396 -2.09074 D35 -0.00403 0.00000 0.00000 0.00406 0.00406 0.00003 D36 2.00708 0.00000 0.00000 0.00400 0.00400 2.01108 D37 1.03317 0.00001 0.00000 0.00000 0.00000 1.03317 D38 -0.87176 0.00001 0.00000 0.00013 0.00013 -0.87163 D39 -3.01115 0.00001 0.00000 -0.00001 -0.00001 -3.01115 D40 -1.13338 0.00000 0.00000 -0.00021 -0.00021 -1.13359 D41 -3.03831 0.00000 0.00000 -0.00008 -0.00007 -3.03839 D42 1.10549 0.00000 0.00000 -0.00022 -0.00022 1.10527 D43 3.01813 0.00000 0.00000 0.00016 0.00016 3.01829 D44 1.11320 0.00000 0.00000 0.00030 0.00030 1.11349 D45 -1.02619 0.00000 0.00000 0.00016 0.00016 -1.02603 D46 -1.11707 0.00000 0.00000 -0.00241 -0.00241 -1.11948 D47 -3.14076 0.00000 0.00000 -0.00225 -0.00225 3.14018 D48 1.03878 0.00000 0.00000 -0.00228 -0.00228 1.03650 D49 0.80258 -0.00001 0.00000 -0.00231 -0.00231 0.80027 D50 -1.22111 -0.00001 0.00000 -0.00215 -0.00215 -1.22326 D51 2.95843 -0.00001 0.00000 -0.00218 -0.00218 2.95625 D52 -2.30377 0.00000 0.00000 -0.00176 -0.00176 -2.30553 D53 1.95572 0.00000 0.00000 -0.00160 -0.00160 1.95413 D54 -0.14792 0.00000 0.00000 -0.00163 -0.00163 -0.14955 D55 1.25095 0.00000 0.00000 -0.00208 -0.00208 1.24887 D56 -0.90662 0.00000 0.00000 -0.00188 -0.00188 -0.90850 D57 -3.01277 0.00000 0.00000 -0.00208 -0.00208 -3.01484 D58 -0.79828 0.00001 0.00000 -0.00148 -0.00148 -0.79976 D59 -2.95585 0.00001 0.00000 -0.00128 -0.00128 -2.95713 D60 1.22118 0.00000 0.00000 -0.00147 -0.00147 1.21971 D61 2.30753 0.00000 0.00000 -0.00204 -0.00204 2.30550 D62 0.14997 0.00000 0.00000 -0.00184 -0.00184 0.14813 D63 -1.95619 0.00000 0.00000 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THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 16:06:33 2014.